On two new K2FeF5 forms A. Le Baila) a) Laboratoire des Oxydes et Fluorures, CNRS UMR 6010, Université du Maine, avenue O. Messiaen, 72085 Le Mans Cedex 9, France Supplementary material 1 - CIF for K2FeF5 form III 2 - CIF for K2FeF5 form IV Including the .pcr and .dat FULPROF files for a Rietveld refinement 1 - CIF for K2FeF5 form III #============================================================================= data_K2FeF5-form-III _publ_requested_journal 'Powder Diffraction' #============================================================================= _journal_name_full 'Powder Diffraction' _journal_year ? _journal_volume ? _journal_issue ? _journal_page_first ? _journal_page_last ? _journal_paper_category ? _journal_suppl_publ_number ? _journal_suppl_publ_pages ? #============================================================================= # 1. SUBMISSION DETAILS _publ_contact_author_name 'Armel Le Bail' _publ_contact_author_address ; Universit\'e du Maine, Institut des Mol\'ecules et des Mat\'eriaux du Mans, CNRS UMR 6283, 72085 Le Mans, France ; _publ_contact_author_email 'armel.le_bail@univ-lemans.fr' _publ_contact_author_fax '33 (0)2 43 83 35 06' _publ_contact_author_phone '33 (0)2 43 83 33 47' # Definition of non standard CIF items (Reliability indices used in FULLPROF) loop_ _publ_manuscript_incl_extra_item _publ_manuscript_incl_extra_info _publ_manuscript_incl_extra_defn # Name Explanation Standard? # ------ ----------- --------- '_pd_proc_ls_prof_cR_factor' 'Prof. R-factor CORRECTED for background' no '_pd_proc_ls_prof_cwR_factor' 'wProf.R-factor CORRECTED for background' no '_pd_proc_ls_prof_cwR_expected' 'wProf.Expected CORRECTED for background' no '_pd_proc_ls_prof_chi2' 'Chi-square for all considered points' no '_pd_proc_ls_prof_echi2' 'Chi-2 for points with Bragg contribution' no #============================================================================= # 3. TITLE AND AUTHOR LIST _publ_section_title ; On two new K~2~FeF~5~ forms ; _publ_section_title_footnote . # The loop structure below should contain the names and addresses of all # authors, in the required order of publication. Repeat as necessary. loop_ _publ_author_name _publ_author_address 'Le Bail, Armel' ; Universit\'e du Maine, Institut des Mol\'ecules et des Mat\'eriaux du Mans, CNRS UMR 6283, 72085 Le Mans, France ; _publ_section_abstract ? #============================================================================= # 5. CHEMICAL DATA _chemical_name_systematic ? _chemical_name_common ? _chemical_formula_moiety 'F5 Fe, 2(K)' _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_iupac ? _chemical_formula_sum 'F5 Fe K2' _chemical_formula_weight 229.05 _chemical_melting_point ? _chemical_compound_source ? # for minerals and # natural products loop_ _atom_type_symbol _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source K+1 7.95780 12.63310 7.49170 0.76740 6.35900 -0.00200 1.19150 31.91280 -4.99780 0.36500 1.06600 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5 Fe+3 11.17640 4.61470 7.38630 0.30050 3.39480 11.67290 0.07240 38.55660 0.97070 -1.17900 3.20400 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5 F-1 3.63220 5.27756 3.51057 14.73530 1.26064 0.44226 0.94071 47.34370 0.65340 0.06900 0.05300 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5 #============================================================================= # 6. POWDER SPECIMEN AND CRYSTAL DATA _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n m a' _symmetry_space_group_name_Hall '-P 2ac 2n' loop_ _symmetry_equiv_pos_as_xyz #<--must include 'x,y,z' 'x,y,z' 'x+1/2,-y+1/2,-z+1/2' '-x,y+1/2,-z' '-x+1/2,-y,z+1/2' '-x,-y,-z' '-x+1/2,y+1/2,z+1/2' 'x,-y+1/2,z' 'x+1/2,y,-z+1/2' _cell_length_a 7.3964(2) _cell_length_b 5.6779(1) _cell_length_c 11.5445(3) _cell_angle_alpha 90.00000 _cell_angle_beta 90.00000 _cell_angle_gamma 90.00000 _cell_volume 484.82(2) _cell_formula_units_Z 4 _cell_measurement_temperature 296 _cell_special_details ? _exptl_crystal_density_diffrn 3.138 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_F_000 436.0 _diffrn_ambient_temperature 296 _diffrn_radiation_source 'X-ray tube' _diffrn_radiation_type 'CuK\a' _diffrn_radiation_wavelength 1.5418 _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Siemens D500' _diffrn_measurement_method 'step scan' # The next three fields give the specimen dimensions in mm. The equatorial # plane contains the incident and diffracted beam. _pd_spec_size_axial ? # perpendicular to # equatorial plane _pd_spec_size_equat ? # parallel to # scattering vector # in transmission _pd_spec_size_thick ? # parallel to # scattering vector # in reflection # The next five fields are character fields that describe the specimen. _pd_spec_mounting # This field should be # used to give details of the # container. ? _pd_spec_mount_mode ? # options are 'reflection' # or 'transmission' _pd_spec_shape ? # options are 'cylinder' # 'flat_sheet' or 'irregular' _pd_char_particle_morphology ? _pd_char_colour white # The following three fields describe the preparation of the specimen. # The cooling rate is in K/min. The pressure at which the sample was # prepared is in kPa. The temperature of preparation is in K. _pd_prep_cool_rate ? _pd_prep_pressure ? _pd_prep_temperature ? # The next four fields are normally only needed for transmission experiments. _exptl_absorpt_coefficient_mu ? _exptl_absorpt_correction_type ? _exptl_absorpt_process_details ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? #============================================================================= # 7. EXPERIMENTAL DATA _exptl_special_details ? # The following item is used to identify the equipment used to record # the powder pattern when the diffractogram was measured at a laboratory # other than the authors' home institution, e.g. when neutron or synchrotron # radiation is used. _pd_instr_location ? _pd_calibration_special_details # description of the method used # to calibrate the instrument ? _pd_meas_special_details ? # The following four items give details of the measured (not processed) # powder pattern. Angles are in degrees. _pd_meas_number_of_points 6001 _pd_meas_2theta_range_min 10.00000 _pd_meas_2theta_range_max 130.00000 _pd_meas_2theta_range_inc 0.020000 #============================================================================= # 8. REFINEMENT DATA _refine_special_details ? # Use the next field to give any special details about the fitting of the # powder pattern. _pd_proc_ls_special_details ? # The next three items are given as text. _pd_proc_ls_profile_function ? _pd_proc_ls_background_function ? _pd_proc_ls_pref_orient_corr ? # The following profile R-factors are NOT CORRECTED for background # The sum is extended to all non-excluded points. # These are the current CIF standard _pd_proc_ls_prof_R_factor 8.0616 _pd_proc_ls_prof_wR_factor 10.4386 _pd_proc_ls_prof_wR_expected 5.9493 # The following profile R-factors are CORRECTED for background # The sum is extended to all non-excluded points. # These items are not in the current CIF standard, but are defined above _pd_proc_ls_prof_cR_factor 13.2279 _pd_proc_ls_prof_cwR_factor 15.3081 _pd_proc_ls_prof_cwR_expected 8.7246 # The following items are not in the CIF standard, but are defined above _pd_proc_ls_prof_chi2 3.0786 _pd_proc_ls_prof_echi2 3.0948 # Items related to LS refinement _refine_ls_R_I_factor 4.6781 _refine_ls_number_reflns 972 _refine_ls_number_parameters 70 _refine_ls_number_restraints 0 _refine_ls_goodness_of_fit_all 1.755 # The following four items apply to angular dispersive measurements. # 2theta minimum, maximum and increment (in degrees) are for the # intensities used in the refinement. _pd_proc_2theta_range_min 9.8764 _pd_proc_2theta_range_max 129.8764 _pd_proc_2theta_range_inc 0.020000 _pd_proc_wavelength 1.540560 _pd_block_diffractogram_id ? # The id used for the block containing # the powder pattern profile (section 11) # Give appropriate details in the next two text fields. _pd_proc_info_excluded_regions ? _pd_proc_info_data_reduction ? # The following items are used to identify the programs used. _computing_data_collection ? _computing_structure_solution ? _computing_structure_refinement FULLPROF _computing_molecular_graphics ? _computing_publication_material ? #============================================================================= # 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_thermal_displace_type _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Fe Fe Uiso 0.6693(3) 0.25000 0.4368(2) 1.000 0.0147(6) . . . . F1 F Uiso 0.50000 0.00000 0.50000 1.000 0.0113(15) . . . . F2 F Uiso 0.5236(8) 0.25000 0.3050(6) 1.000 0.041(2) . . . . F3 F Uiso 0.7823(8) 0.25000 0.5903(6) 1.000 0.036(2) . . . . F4 F Uiso 0.8257(7) 0.0119(6) 0.3869(3) 1.000 0.0274(13) . . . . K1 K Uiso 0.1578(4) 0.25000 0.4142(2) 1.000 0.0251(10) . . . . K2 K Uiso 0.4873(3) 0.25000 0.7283(3) 1.000 0.0172(9) . . . . #=============================================================================== # 10. MOLECULAR GEOMETRY _geom_special_details ; Bond distances, angles etc. have been calculated using the rounded fractional coordinates. All su's are estimated from the variances of the (full) variance-covariance matrix. The cell esds are taken into account in the estimation of distances, angles and torsion angles ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Fe F1 2.0286(16) . . yes Fe F2 1.865(7) . . yes Fe F3 1.959(7) . . yes Fe F4 1.870(4) . . yes loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag F1 Fe F2 86.37(16) . . . yes F1 Fe F3 86.45(15) . . . yes F1 Fe F4 89.24(13) . . . yes F2 Fe F3 169.9(3) . . . yes F2 Fe F4 96.1(2) . . . yes _iucr_refine_instructions_details ; Fullprof .pcr file, modified to fit inside 80 columns followed by the .dat file COMM K2FeF5 type Rb2CrF5 precurseur + new monoc ! Current global Chi2 (Bragg contrib.) = 3.103 ! Files => DAT-file: apk2fea-2.dat, PCR-file: apk2fea-2 !Job Npr Nph Nba Nex Nsc Nor Dum Iwg Ilo Ias Res Ste Nre Cry Uni Cor Opt Aut 0 5 2 37 3 0 1 1 0 0 1 0 0 0 0 0 0 0 0 ! !Ipr Ppl Ioc Mat Pcr Ls1 Ls2 Ls3 NLI Prf Ins Rpa Sym Hkl Fou Sho Ana 0 0 1 0 2 0 4 0 0 -3 0 -1 1 0 2 1 1 ! ! Lambda1 Lambda2 Ratio Bkpos Wdt Cthm muR AsyLim Rpolarz 2nd-muR -> Patt# 1 1.540560 1.544330 0.50000 50.000 20.0000 0.7995 0.0000 90.00 0.0000 0.0000 ! !NCY Eps R_at R_an R_pr R_gl Thmin Step Thmax PSD Sent0 20 0.01 0.20 0.20 0.20 0.20 10.0000 0.020000 130.0000 0.000 0.000 ! !2Theta/TOF/E(Kev) Background for Pattern# 1 10.0400 566.6326 331.00 10.9380 519.5009 341.00 11.8750 467.6965 351.00 12.7080 435.5002 361.00 16.1460 369.4982 371.00 16.8750 300.1080 381.00 18.4380 239.2565 391.00 22.7080 154.9882 401.00 25.0000 145.7739 411.00 26.8750 136.3435 421.00 30.3120 198.0995 431.00 32.1880 112.3806 441.00 34.3750 103.9714 451.00 36.2500 95.6373 461.00 38.6460 112.6684 471.00 40.8330 149.9320 481.00 42.6040 89.5896 491.00 45.5210 114.8197 501.00 48.7500 89.5435 511.00 51.2500 105.1197 521.00 53.4380 86.4662 531.00 55.8330 105.5034 541.00 59.0620 86.3105 551.00 61.2500 74.5563 561.00 65.1040 77.9974 571.00 68.9580 65.0747 581.00 74.7920 69.8571 591.00 78.4380 62.5136 601.00 83.2290 67.2141 611.00 87.6040 63.5972 621.00 92.0830 52.0259 631.00 95.9380 49.6836 641.00 100.8330 52.0872 651.00 107.3960 55.2724 661.00 113.3330 65.4947 671.00 124.4790 76.7061 681.00 129.2710 73.4109 691.00 ! ! Excluded regions (LowT HighT) for Pattern# 1 0.00 10.00 23.07 23.40 130.00 180.00 ! ! 70 !Number of refined parameters ! ! Zero Code SyCos Code SySin Code Lambda Code MORE ->Patt# 1 0.12361 21.0 0.00000 0.0 0.00000 0.0 0.000000 0.00 0 !------------------------------------------------------------------------------- ! Data for PHASE number: 1 ==> Current R_Bragg for Pattern# 1: 4.68 !------------------------------------------------------------------------------- K2FeF5 type Rb2CrF5 ! !Nat Dis Ang Pr1 Pr2 Pr3 Jbt Irf Isy Str Furth ATZ Nvk Npr More 7 0 0 1.0 1.0 0.0 0 0 0 0 0 464.237 0 5 1 ! !Jvi Jdi Hel Sol Mom Ter Brind RMua RMub RMuc Jtyp Nsp_Ref Ph_Shift N_Domains 0 3 0 0 0 0 1.0000 0.0000 0.0000 0.0000 0 0 0 0 ! ! Max_dst(dist) (angles) Bond-Valence Calc. 4.0000 3.5000 1 P N M A <--Space group symbol !Atom Typ X Y Z Biso Occ In Fin N_t Spc /Codes K1 K+1 0.15782 0.25000 0.41418 1.98502 0.50000 0 0 0 0 121.00 0.00 131.00 141.00 0.00 K2 K+1 0.48725 0.25000 0.72835 1.35739 0.50000 0 0 0 0 151.00 0.00 161.00 171.00 0.00 FE FE+3 0.66932 0.25000 0.43677 1.16419 0.50000 0 0 0 0 181.00 0.00 191.00 201.00 0.00 F1 F-1 0.00000 0.00000 0.00000 0.88967 0.50000 0 0 0 0 0.00 0.00 0.00 211.00 0.00 F2 F-1 0.52363 0.25000 0.30504 3.22634 0.50000 0 0 0 0 221.00 0.00 231.00 241.00 0.00 F3 F-1 0.78233 0.25000 0.59028 2.87492 0.50000 0 0 0 0 251.00 0.00 261.00 271.00 0.00 F4 F-1 0.82568 0.01190 0.38691 2.16347 1.00000 0 0 0 0 281.00 291.00 301.00 311.00 0.00 !-------> Profile Parameters for Pattern # 1 ! Scale Shape1 Bov Str1 Str2 Str3 Strain-Model 0.93005E-03 1.06275 0.00000 0.00000 0.00000 0.00000 0 11.00000 31.000 0.000 0.000 0.000 0.000 ! U V W X Y GauSiz LorSiz Size-Model 0.032984 -0.020465 0.016891 0.000000 0.000000 0.000000 0.000000 0 61.000 51.000 41.000 0.000 0.000 0.000 0.000 ! a b c alpha beta gamma #Cell Info 7.396400 5.677932 11.544531 90.000000 90.000000 90.000000 71.00000 81.00000 91.00000 0.00000 0.00000 0.00000 ! Pref1 Pref2 Asy1 Asy2 Asy3 Asy4 1.00000 0.00000 0.10547 0.04226 0.00000 0.00000 0.00 0.00 101.00 111.00 0.00 0.00 !------------------------------------------------------------------------------- ! Data for PHASE number: 2 ==> Current R_Bragg for Pattern# 1: 7.30 !------------------------------------------------------------------------------- K2FeF5 new ! !Nat Dis Ang Pr1 Pr2 Pr3 Jbt Irf Isy Str Furth ATZ Nvk Npr More 7 0 0 1.0 1.0 0.0 0 0 0 0 0 464.237 0 5 1 ! !Jvi Jdi Hel Sol Mom Ter Brind RMua RMub RMuc Jtyp Nsp_Ref Ph_Shift N_Domains 0 3 0 0 0 0 1.0000 0.0000 0.0000 0.0000 0 0 0 0 ! ! Max_dst(dist) (angles) Bond-Valence Calc. 4.0000 3.5000 1 C 2/M <--Space group symbol !Atom Typ X Y Z Biso Occ In Fin N_t Spc /Co K1 K+1 0.47784 0.00000 0.75154 1.37722 0.50000 0 0 0 0 0.00 0.00 0.00 0.00 0.00 K2 K+1 0.16637 0.00000 0.77007 1.31158 0.50000 0 0 0 0 0.00 0.00 0.00 0.00 0.00 FE FE+3 0.18778 0.00000 0.28087 0.71976 0.50000 0 0 0 0 0.00 0.00 0.00 0.00 0.00 F1 F-1 0.25000 0.25000 0.50000 2.09772 0.50000 0 0 0 0 0.00 0.00 0.00 0.00 0.00 F2 F-1 0.05480 0.00000 0.32823 1.92400 0.50000 0 0 0 0 0.00 0.00 0.00 0.00 0.00 F3 F-1 0.34267 0.00000 0.30778 2.05201 0.50000 0 0 0 0 0.00 0.00 0.00 0.00 0.00 F4 F-1 0.13838 0.23985 0.08869 1.11105 1.00000 0 0 0 0 0.00 0.00 0.00 0.00 0.00 !-------> Profile Parameters for Pattern # 1 ! Scale Shape1 Bov Str1 Str2 Str3 Strain-Model 0.60586E-04 1.06003 0.00000 0.00000 0.00000 0.00000 0 321.00000 0.000 0.000 0.000 0.000 0.000 ! U V W X Y GauSiz LorSiz Size 0.033460 -0.020271 0.023541 0.000000 0.000000 0.000000 0.000000 0 0.000 0.000 701.000 0.000 0.000 0.000 0.000 ! a b c alpha beta gamma #Cell Info 13.085300 5.727878 7.307796 90.000000 118.244293 90.000000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ! Pref1 Pref2 Asy1 Asy2 Asy3 Asy4 1.00000 0.00000 0.10292 0.04245 0.00000 0.00000 0.00 0.00 0.00 0.00 0.00 0.00 ! 2Th1/TOF1 2Th2/TOF2 Pattern # 1 10.000 130.000 1 .dat file for Fullprof : 10.00 0.02 130.00 557. 567. 534. 585. 582. 574. 572. 533. 591. 582. 548. 527. 518. 538. 579. 583. 516. 581. 541. 575. 521. 533. 514. 551. 589. 549. 538. 538. 558. 527. 581. 523. 520. 562. 556. 558. 548. 498. 518. 511. 532. 544. 530. 551. 565. 521. 569. 491. 507. 524. 493. 523. 485. 533. 470. 487. 470. 457. 548. 541. 531. 526. 516. 483. 489. 519. 513. 502. 493. 494. 461. 508. 484. 476. 505. 499. 440. 478. 451. 488. 479. 497. 494. 441. 493. 496. 466. 479. 502. 491. 453. 453. 474. 467. 463. 434. 490. 516. 471. 472. 481. 444. 469. 485. 445. 448. 489. 485. 436. 429. 496. 446. 433. 428. 454. 479. 466. 474. 431. 474. 451. 447. 430. 462. 478. 458. 418. 435. 478. 413. 427. 459. 446. 407. 466. 441. 445. 433. 447. 457. 400. 471. 445. 427. 437. 437. 433. 381. 419. 410. 427. 434. 416. 417. 423. 467. 421. 418. 421. 413. 426. 422. 396. 454. 436. 414. 440. 410. 393. 401. 421. 400. 417. 372. 379. 399. 432. 372. 418. 438. 402. 429. 427. 423. 435. 426. 441. 430. 447. 471. 470. 456. 489. 497. 537. 513. 605. 585. 628. 592. 607. 619. 674. 623. 696. 641. 673. 734. 810. 884. 856. 905. 1034. 1182. 1262. 1440. 1582. 1910. 1935. 1612. 1197. 862. 692. 626. 578. 527. 531. 508. 459. 416. 477. 457. 505. 536. 462. 418. 482. 444. 485. 487. 446. 480. 448. 477. 493. 465. 482. 520. 475. 487. 540. 521. 561. 594. 605. 649. 658. 676. 682. 775. 724. 760. 871. 894. 939. 978. 1140. 1234. 1329. 1511. 1700. 2081. 2428. 2870. 3006. 2761. 2048. 1511. 977. 778. 583. 566. 526. 523. 496. 479. 450. 401. 469. 442. 420. 435. 375. 392. 390. 387. 428. 367. 418. 418. 389. 391. 428. 385. 406. 418. 367. 373. 370. 386. 417. 393. 399. 426. 348. 396. 369. 400. 390. 392. 359. 375. 340. 352. 374. 380. 382. 375. 387. 438. 352. 385. 386. 344. 346. 341. 336. 323. 340. 322. 327. 333. 352. 337. 322. 322. 313. 285. 298. 328. 278. 301. 336. 292. 267. 325. 307. 278. 284. 298. 330. 328. 305. 337. 316. 325. 307. 356. 352. 360. 399. 394. 504. 525. 524. 559. 621. 557. 519. 424. 373. 305. 290. 269. 272. 252. 316. 282. 272. 260. 257. 259. 247. 282. 279. 265. 263. 247. 226. 249. 256. 263. 247. 210. 203. 250. 234. 264. 250. 253. 222. 230. 227. 236. 244. 238. 232. 226. 222. 221. 212. 193. 230. 254. 232. 240. 229. 260. 226. 230. 235. 235. 250. 206. 238. 231. 214. 216. 230. 234. 229. 231. 212. 210. 237. 205. 226. 239. 248. 236. 267. 247. 251. 240. 249. 225. 265. 278. 268. 287. 343. 315. 256. 315. 307. 327. 329. 337. 340. 335. 368. 434. 439. 496. 543. 623. 657. 706. 856. 1003. 1194. 1206. 1243. 1067. 870. 712. 518. 438. 407. 389. 330. 351. 345. 323. 308. 311. 284. 301. 265. 281. 308. 265. 285. 273. 269. 272. 247. 264. 265. 292. 291. 275. 283. 296. 287. 277. 292. 280. 308. 295. 284. 296. 295. 285. 304. 277. 266. 243. 242. 297. 250. 278. 276. 264. 256. 239. 262. 269. 296. 288. 241. 309. 325. 314. 342. 338. 335. 388. 393. 433. 530. 483. 614. 679. 733. 836. 970. 1083. 1260. 1587. 1802. 2169. 2665. 3188. 3646. 3599. 3276. 2385. 1696. 1102. 804. 596. 500. 405. 381. 290. 339. 268. 256. 264. 233. 240. 223. 254. 217. 224. 210. 203. 213. 210. 184. 194. 194. 203. 205. 189. 214. 188. 196. 203. 196. 188. 197. 207. 162. 190. 162. 175. 183. 180. 175. 170. 189. 166. 187. 169. 162. 179. 195. 155. 160. 160. 170. 188. 167. 151. 162. 169. 182. 176. 147. 152. 159. 179. 163. 155. 174. 143. 153. 151. 159. 146. 160. 166. 164. 163. 167. 171. 174. 193. 196. 195. 191. 151. 186. 187. 182. 165. 180. 168. 184. 191. 264. 379. 458. 485. 416. 310. 266. 219. 147. 165. 155. 156. 150. 156. 154. 188. 159. 152. 163. 146. 164. 166. 172. 128. 128. 143. 142. 139. 149. 151. 151. 176. 152. 168. 132. 177. 146. 163. 165. 183. 170. 203. 179. 186. 209. 209. 239. 221. 220. 195. 170. 189. 167. 159. 176. 151. 169. 173. 157. 178. 223. 219. 207. 196. 204. 214. 218. 224. 186. 176. 159. 164. 159. 163. 147. 141. 123. 175. 150. 161. 137. 132. 148. 164. 147. 163. 186. 226. 217. 217. 225. 207. 198. 189. 219. 212. 242. 256. 329. 330. 361. 387. 410. 527. 653. 766. 967. 1010. 1206. 1104. 928. 794. 636. 502. 349. 364. 295. 259. 226. 238. 219. 208. 209. 196. 184. 199. 201. 164. 207. 157. 206. 174. 187. 195. 180. 194. 154. 214. 167. 199. 172. 185. 202. 197. 215. 202. 215. 210. 196. 223. 219. 194. 201. 194. 151. 178. 167. 160. 149. 164. 182. 194. 170. 158. 191. 181. 170. 154. 158. 168. 155. 166. 156. 158. 161. 172. 169. 175. 169. 161. 170. 147. 190. 171. 163. 216. 169. 171. 209. 171. 185. 198. 162. 204. 161. 180. 183. 191. 180. 196. 184. 203. 215. 219. 204. 209. 202. 221. 215. 218. 242. 221. 265. 282. 263. 263. 320. 356. 353. 379. 390. 397. 483. 494. 596. 700. 851. 889. 1012. 1102. 1231. 1301. 1447. 1550. 1691. 1843. 2218. 2563. 3050. 3686. 4572. 5424. 6895. 8575. 9087. 8342. 6757. 5535. 4408. 3152. 2123. 1487. 1135. 1041. 885. 810. 736. 765. 694. 697. 671. 702. 697. 750. 747. 761. 984. 965. 1077. 1217. 1327. 1564. 1872. 2383. 2860. 3525. 4144. 4561. 4390. 3989. 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136. 142. 158. 140. 147. 143. 119. 117. 115. 117. 94. 116. 122. 116. 126. 122. 134. 132. 146. 122. 140. 134. 134. 129. 160. 132. 167. 165. 166. 176. 183. 165. 187. 197. 232. 219. 233. 245. 268. 229. 232. 215. 171. 169. 150. 152. 150. 160. 161. 155. 159. 144. 162. 161. 164. 137. 176. 161. 185. 150. 152. 111. 112. 116. 110. 102. 108. 121. 105. 104. 93. 119. 148. 127. 140. 150. 121. 147. 142. 154. 163. 207. 190. 243. 240. 188. 155. 182. 158. 135. 131. 135. 120. 123. 127. 143. 155. 149. 139. 137. 141. 115. 97. 113. 100. 94. 88. 75. 94. 90. 76. 66. 78. 66. 72. 71. 56. 69. 67. 71. 72. 75. 71. 61. 78. 73. 62. 55. 58. 68. 68. 69. 88. 56. 56. 67. 75. 56. 64. 76. 91. 80. 70. 78. 75. 95. 83. 86. 96. 79. 90. 99. 103. 97. 106. 126. 93. 124. 105. 113. 120. 118. 115. 115. 105. 102. 106. 104. 96. 111. 93. 126. 123. 116. 110. 95. 96. 98. 78. 90. 91. 77. 95. 112. 128. 98. 119. 117. 130. 118. 89. 89. 97. 75. 90. 75. 82. 78. 76. 82. 95. 95. 83. 81. 96. 87. 87. 85. 90. 89. 95. 92. 77. 100. 78. 116. 102. 117. 145. 145. 149. 134. 116. 114. 116. 102. 103. 108. 105. 90. 108. 114. 113. 135. 159. 128. 126. 126. 116. 86. 101. 97. 114. 123. 104. 108. 128. 112. 103. 114. 117. 114. 133. 123. 87. 104. 90. 107. 113. 106. 102. 123. 137. 131. 133. 112. 99. 126. 108. 96. 89. 95. 92. 93. 85. 81. 85. 91. 97. 87. 84. 70. 64. 80. 77. 69. 69. 74. 72. 66. 75. 77. 76. 66. 63. 75. 63. 62. 66. 67. 58. 84. 85. 68. 65. 80. 69. 56. 80. 57. 88. 80. 88. 72. 100. 98. 84. 96. 105. 108. 115. 129. 118. 126. 124. 121. 125. 121. 118. 122. 120. 125. 104. 112. 111. 90. 92. 94. 106. 93. 94. 83. 109. 96. 100. 83. 98. 89. 101. 58. 69. 86. 74. 64. 82. 100. 85. 94. 88. 76. 113. 111. 100. 95. 72. 104. 121. 109. 113. 94. 78. 76. 80. 73. 89. 80. 72. 74. 86. 84. 71. 84. 96. 75. 112. 80. 67. 75. 79. 80. 78. 91. 88. 80. 81. 90. 100. 95. 86. 99. 100. 99. 95. 87. 77. 79. 62. 84. 98. 96. 89. 81. 82. 77. 97. 95. 78. 78. 87. 79. 89. 70. 75. 86. 87. 81. 76. 76. 92. 77. 85. 91. 92. 94. 96. 104. 87. 78. 73. 79. 80. 84. 94. 75. 82. 80. 91. 78. 96. 71. 88. 65. 86. 98. 67. 68. 68. 67. 86. 68. 82. 73. 79. 82. 86. 79. 80. 63. 77. 73. 74. 72. 87. 72. 76. 62. 72. 87. 64. 69. 70. 78. 77. 79. 71. 86. 67. 76. 98. 103. 124. 104. 109. 110. 136. 131. 111. 110. 93. 73. 88. 75. 94. 97. 87. 107. 109. 108. 126. 114. 144. 107. 94. 89. 91. 88. 81. 80. 87. 74. 71. 65. 69. 65. 79. 78. 88. 79. 68. 69. 61. 50. 69. 54. 75. 51. 65. 70. 78. 64. 54. 62. 63. 58. 65. 70. 62. 66. 72. 80. 82. 88. 67. 77. 56. 81. 86. 53. 76. 84. 72. 77. 60. 70. 72. 62. 70. 62. 65. 70. 68. 69. 79. 67. 87. 74. 93. 92. 86. 92. 91. 83. 87. 97. 132. 139. 156. 151. 183. 173. 202. 184. 207. 232. 192. 168. 140. 145. 139. 104. 109. 103. 119. 116. 132. 111. 124. 153. 129. 125. 130. 128. 117. 126. 124. 101. 100. 94. 80. 83. 84. 88. 81. 85. 80. 82. 87. 71. 74. 69. 71. 98. 73. 82. 87. 66. 84. 86. 80. 67. 69. 57. 70. 67. 58. 80. 76. 70. 67. 85. 89. 63. 66. 71. 85. 86. 83. 95. 81. 79. 93. 73. 80. 90. 80. 66. 72. 71. 71. 71. 63. 60. 88. 63. 72. 63. 66. 62. 78. 70. 73. 75. 70. 56. 85. 69. 74. 64. 83. 66. 80. 87. 79. 74. 61. 81. 84. 77. 94. 101. 105. 128. 95. 84. 93. 89. 84. 88. 79. 78. 66. 99. 70. 75. 74. 81. 81. 76. 90. 86. 79. 96. 70. 85. 85. 80. 76. 81. 83. 73. 91. 77. 90. 95. 104. 86. 86. 96. 118. 102. 125. 129. 123. 126. 145. 148. 190. 164. 184. 176. 214. 173. 201. 183. 194. 219. 217. 196. 194. 192. 163. 172. 158. 135. 131. 154. 150. 155. 132. 155. 141. 129. 134. 133. 143. 119. 123. 140. 120. 114. 115. 126. 110. 104. 123. 104. 114. 121. 127. 121. 96. 92. 110. 96. 97. 83. 76. 85. 111. 89. 88. 94. 81. 99. 74. 85. 87. 96. 96. 93. 109. 124. 83. 111. 98. 113. 94. 79. 92. 83. 99. 74. 95. 102. 92. 107. 114. 107. 110. 135. 114. 124. 138. 133. 131. 120. 115. 122. 102. 123. 125. 111. 111. 93. 96. 83. 95. 81. 107. 101. 79. 84. 71. 93. 97. 104. 78. 95. 85. 81. 88. 84. 94. 79. 69. 79. 73. 92. 74. 72. 73. 77. 55. 69. 72. 66. 77. 74. 78. 65. 55. 71. 59. 61. 75. 83. 67. 61. 72. 82. 50. 59. 59. 75. 73. 66. 61. 70. 79. 71. 59. 70. 65. 69. 76. 80. 81. 68. 81. 98. 79. 87. 81. 89. 88. 79. 91. 84. 86. 102. 89. 99. 100. 89. 84. 87. 94. 90. 79. 88. 110. 79. 80. 90. 77. 85. 74. 95. 94. 97. 82. 94. 92. 90. 90. 96. 92. 89. 89. 76. 79. 85. 99. 63. 65. 61. 75. 90. 78. 69. 80. 88. 68. 88. 73. 72. 84. 65. 71. 56. 86. 86. 83. 66. 57. 77. 81. 69. 71. 77. 84. 90. 98. 105. 95. 99. 100. 123. 101. 104. 94. 104. 114. 117. 99. 105. 93. 100. 91. 85. 69. 82. 90. 90. 76. 91. 83. 98. 99. 96. 98. 95. 105. 86. 95. 100. 95. 86. 73. 107. 75. 86. 69. 69. 76. 82. 72. 81. 83. 74. 68. 87. 65. 77. 82. 80. 70. 80. 91. 82. 68. 81. 82. 73. 63. 76. 70. 66. 67. 77. 68. 84. 60. 74. 92. 75. 77. 92. 89. 75. 89. 70. 87. 85. 76. 85. 97. 75. 109. 96. 111. 104. 119. 107. 116. 99. 111. 103. 94. 117. 100. 83. 101. 96. 120. 83. 101. 93. 76. 70. 70. 92. 86. 92. 99. 79. 88. 85. 90. 102. 89. 83. 77. 82. 89. 78. 92. 96. 72. 71. 91. 90. 91. 102. 111. 108. 119. 110. 123. 130. 147. 151. 162. 184. 154. 169. 161. 135. 109. 128. 117. 111. 111. 107. 121. 98. 123. 93. 102. 114. 105. 103. 122. 110. 115. 130. 108. 109. 116. 124. 84. 95. 112. 85. 83. 75. 88. 89. 82. 84. 85. 82. 86. 85. 89. 77. 90. 86. 76. 98. 96. 69. 78. 78. 81. 78. 87. 77. 70. 73. 74. 95. 98. 73. 88. 75. 76. 74. 68. 92. 76. 84. 77. 92. 83. 76. 84. 70. 78. 102. 95. 88. 92. 96. 99. 108. 130. 129. 124. 120. 112. 116. 94. 97. 109. 79. 102. 102. 92. 106. 92. 100. 92. 91. 98. 105. 106. 94. 98. 121. 83. 99. 122. 111. 122. 120. 93. 118. 106. 114. 110. 91. 104. 97. 114. 95. 95. 90. 93. 88. 115. 86. 64. 86. 92. 99. 95. 100. 92. 103. 94. 101. 89. 93. 92. 96. 107. 94. 93. 105. 96. 99. 113. 113. 133. 111. 106. 113. 96. 103. 114. 114. 139. 138. 119. 117. 124. 143. 131. 149. 127. 145. 175. 138. 129. 158. 126. 116. 139. 134. 125. 119. 138. 132. 131. 142. 125. 115. 120. 140. 139. 159. 158. 118. 139. 109. 140. 138. 148. 130. 141. 124. 128. 130. 122. 145. 111. 137. 134. 152. 143. 156. 132. 138. 131. 130. 127. 112. 113. 105. 106. 115. 102. 105. 125. 110. 108. 102. 116. 117. 125. 132. 114. 126. 147. 122. 129. 109. 123. 120. 124. 138. 126. 148. 145. 157. 151. 167. 155. 175. 143. 145. 158. 132. 136. 165. 119. 140. 152. 150. 138. 120. 138. 145. 119. 123. 122. 127. 145. 101. 127. 119. 149. 130. 111. 141. 114. 101. 129. 121. 111. 122. 146. 138. 135. 141. 115. 159. 136. 147. 152. 131. 131. 105. 124. 140. 107. 117. 98. 100. 108. 102. 104. 95. 115. 127. 112. 130. 116. 132. 126. 126. 126. 146. 135. 138. 137. 140. 131. 135. 146. 114. 114. 124. 107. 115. 103. 102. 105. 100. 118. 111. 109. 107. 113. 122. 115. 117. 119. 96. 92. 112. 103. 88. 131. 98. 107. 105. 110. 91. 90. 105. 86. 102. 88. 89. 90. 87. 94. 97. 92. 87. 95. 102. 98. 99. 93. 88. 87. 102. 99. 105. 87. 113. 126. 117. 106. 125. 129. 140. 135. 153. 126. 148. 156. 161. 174. 183. 144. 179. 172. 182. 177. 166. 167. 142. 145. 157. 147. 166. 155. 148. 149. 145. 160. 154. 145. 190. 170. 169. 179. 191. 193. 160. 170. 176. 187. 158. 165. 176. 143. 157. 158. 137. 146. 151. 184. 173. 216. 200. 211. 202. 243. 262. 286. 259. 286. 271. 267. 198. 198. 202. 204. 194. 185. 177. 186. 182. 176. 164. 166. 178. 195. 205. 185. 204. 194. 228. 242. 258. 243. 259. 272. 256. 288. 237. 238. 226. 221. 210. 190. 179. 179. 193. 164. 176. 155. 145. 160. 156. 143. 149. 147. 166. 159. 152. 171. 168. 137. 146. 147. 144. 152. 109. 137. 137. 120. 131. 111. 152. 133. 141. 126. 104. 121. 126. 136. 129. 121. 127. 123. 121. 125. 132. 130. 133. 165. 157. 174. 161. 146. 143. 136. 149. 129. 118. 133. 137. 134. 148. 138. 119. 125. 111. 112. 117. 127. 133. 126. 127. 134. 149. 166. 138. 160. 170. 169. 151. 167. 144. 142. 144. 118. 136. 130. 146. 134. 104. 105. 136. 125. 158. 108. 145. 137. 131. 113. 124. 145. 122. 123. 117. 117. 136. 112. 102. 110. 126. 116. 109. 97. 97. 98. 97. 99. 88. 113. 79. 90. 96. 102. 80. 89. 113. 95. 116. 84. 100. 97. 99. 81. 95. 97. 72. 98. 85. 92. 96. 103. 66. 92. 82. 86. 80. 87. 83. 86. 81. 91. 82. 97. 93. 87. 80. 87. 100. 100. 70. 86. 125. 83. 90. 98. 106. 89. 99. 101. 101. 92. 98. 123. 106. 111. 118. 115. 121. 150. 123. 141. 138. 140. 129. 113. 145. 136. 157. 132. 138. 171. 146. 127. 132. 144. 126. 112. 119. 139. 114. 108. 143. 131. 134. 133. 105. 146. 151. 122. 129. 148. 152. 142. 138. 143. 140. 125. 126. 140. 130. 126. 149. 126. 130. 120. 103. 118. 109. 104. 95. 111. 128. 107. 121. 109. 112. 116. 102. 114. 117. 110. 120. 107. 89. 115. 111. 101. 116. 117. 131. 117. 129. 113. 113. 112. 111. 131. 104. 109. 91. 104. 99. 97. 91. 89. 92. 105. 102. 109. 104. 102. 100. 114. 101. 97. 101. 104. 108. 117. 92. 125. 119. 103. 89. 118. 104. 95. 106. 99. 111. 102. 119. 98. 96. 103. 105. 94. 94. 105. 85. 103. 98. 100. 101. 88. 100. 103. 103. 93. 92. 123. 94. 106. 97. 99. 108. 103. 110. 90. 99. 115. 100. 86. 98. 128. 93. 93. 102. 137. 109. 107. 120. 98. 110. 99. 102. 111. 112. 96. 107. 99. 103. 103. 130. 99. 95. 103. 122. 105. 99. 95. 87. 100. 103. 105. 103. 109. 111. 114. 103. 115. 93. 127. 99. 84. 100. 119. 107. 91. 108. 98. 95. 98. 94. 96. 107. 94. 106. 78. 115. 107. 103. 88. 105. 101. 97. 104. 81. 95. 88. 107. 91. 104. 96. 93. 90. 109. 115. 105. 89. 91. 110. 86. 111. 108. 92. 88. 110. 110. 100. 115. 79. 100. 111. 117. 113. 102. 110. 125. 137. 132. 102. 113. 121. 96. 120. 110. 120. 105. 97. 105. 115. 106. 106. 100. 98. 110. 104. 128. 122. 120. 121. 100. 134. ; 2 - CIF for K2FeF5 form IV #============================================================================= data_K2FeF5-form-IV _publ_requested_journal 'Powder Diffraction' #============================================================================= _journal_name_full 'Powder Diffraction' _journal_year ? _journal_volume ? _journal_issue ? _journal_page_first ? _journal_page_last ? _journal_paper_category ? _journal_suppl_publ_number ? _journal_suppl_publ_pages ? #============================================================================= # 1. SUBMISSION DETAILS _publ_contact_author_name 'Armel Le Bail' _publ_contact_author_address ; Universit\'e du Maine, Institut des Mol\'ecules et des Mat\'eriaux du Mans, CNRS UMR 6283, 72085 Le Mans, France ; _publ_contact_author_email 'armel.le_bail@univ-lemans.fr' _publ_contact_author_fax '33 (0)2 43 83 35 06' _publ_contact_author_phone '33 (0)2 43 83 33 47' # Definition of non standard CIF items (Reliability indices used in FULLPROF) loop_ _publ_manuscript_incl_extra_item _publ_manuscript_incl_extra_info _publ_manuscript_incl_extra_defn # Name Explanation Standard? # ------ ----------- --------- '_pd_proc_ls_prof_cR_factor' 'Prof. R-factor CORRECTED for background' no '_pd_proc_ls_prof_cwR_factor' 'wProf.R-factor CORRECTED for background' no '_pd_proc_ls_prof_cwR_expected' 'wProf.Expected CORRECTED for background' no '_pd_proc_ls_prof_chi2' 'Chi-square for all considered points' no '_pd_proc_ls_prof_echi2' 'Chi-2 for points with Bragg contribution' no #============================================================================= # 3. TITLE AND AUTHOR LIST _publ_section_title ; On two new K~2~FeF~5~ forms ; _publ_section_title_footnote . # The loop structure below should contain the names and addresses of all # authors, in the required order of publication. Repeat as necessary. loop_ _publ_author_name _publ_author_address 'Le Bail, Armel' ; Universit\'e du Maine, Institut des Mol\'ecules et des Mat\'eriaux du Mans, CNRS UMR 6283, 72085 Le Mans, France ; _publ_section_abstract ? #============================================================================= # 5. CHEMICAL DATA _chemical_name_systematic ? _chemical_name_common ? _chemical_formula_moiety 'F5 Fe, 2(K)' _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_iupac ? _chemical_formula_sum 'F5 Fe K2' _chemical_formula_weight 229.05 _chemical_melting_point ? _chemical_compound_source ? # for minerals and # natural products loop_ _atom_type_symbol _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source K+1 7.95780 12.63310 7.49170 0.76740 6.35900 -0.00200 1.19150 31.91280 -4.99780 0.36500 1.06600 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5 Fe+3 11.17640 4.61470 7.38630 0.30050 3.39480 11.67290 0.07240 38.55660 0.97070 -1.17900 3.20400 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5 F-1 3.63220 5.27756 3.51057 14.73530 1.26064 0.44226 0.94071 47.34370 0.65340 0.06900 0.05300 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5 #============================================================================= # 6. POWDER SPECIMEN AND CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/m' _symmetry_space_group_name_Hall '-C 2y' loop_ _symmetry_equiv_pos_as_xyz #<--must include 'x,y,z' 'x,y,z' '-x,y,-z' '-x,-y,-z' 'x,-y,z' 'x+1/2,y+1/2,z' '-x+1/2,y+1/2,-z' '-x+1/2,-y+1/2,-z' 'x+1/2,-y+1/2,z' _cell_length_a 13.0919(2) _cell_length_b 5.7311(1) _cell_length_c 7.3114(1) _cell_angle_alpha 90.00000 _cell_angle_beta 118.241(1) _cell_angle_gamma 90.00000 _cell_volume 483.281(14) _cell_formula_units_Z 4 _cell_measurement_temperature 296 _cell_special_details ? _exptl_crystal_density_diffrn 3.148 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_F_000 436.0 _diffrn_ambient_temperature 296 _diffrn_radiation_source 'X-ray tube' _diffrn_radiation_type 'CuK\a' _diffrn_radiation_wavelength 1.5418 _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Siemens D500' _diffrn_measurement_method 'step scan' # The next three fields give the specimen dimensions in mm. The equatorial # plane contains the incident and diffracted beam. _pd_spec_size_axial ? # perpendicular to # equatorial plane _pd_spec_size_equat ? # parallel to # scattering vector # in transmission _pd_spec_size_thick ? # parallel to # scattering vector # in reflection # The next five fields are character fields that describe the specimen. _pd_spec_mounting # This field should be # used to give details of the # container. ? _pd_spec_mount_mode ? # options are 'reflection' # or 'transmission' _pd_spec_shape ? # options are 'cylinder' # 'flat_sheet' or 'irregular' _pd_char_particle_morphology ? _pd_char_colour white # The following three fields describe the preparation of the specimen. # The cooling rate is in K/min. The pressure at which the sample was # prepared is in kPa. The temperature of preparation is in K. _pd_prep_cool_rate ? _pd_prep_pressure ? _pd_prep_temperature ? # The next four fields are normally only needed for transmission experiments. _exptl_absorpt_coefficient_mu ? _exptl_absorpt_correction_type ? _exptl_absorpt_process_details ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? #============================================================================= # 7. EXPERIMENTAL DATA _exptl_special_details ? # The following item is used to identify the equipment used to record # the powder pattern when the diffractogram was measured at a laboratory # other than the authors' home institution, e.g. when neutron or synchrotron # radiation is used. _pd_instr_location ? _pd_calibration_special_details # description of the method used # to calibrate the instrument ? _pd_meas_special_details ? # The following four items give details of the measured (not processed) # powder pattern. Angles are in degrees. _pd_meas_number_of_points 6001 _pd_meas_2theta_range_min 10.00000 _pd_meas_2theta_range_max 130.00000 _pd_meas_2theta_range_inc 0.020000 #============================================================================= # 8. REFINEMENT DATA _refine_special_details ? # Use the next field to give any special details about the fitting of the # powder pattern. _pd_proc_ls_special_details ? # The next three items are given as text. _pd_proc_ls_profile_function ? _pd_proc_ls_background_function ? _pd_proc_ls_pref_orient_corr ? # The following profile R-factors are NOT CORRECTED for background # The sum is extended to all non-excluded points. # These are the current CIF standard _pd_proc_ls_prof_R_factor 8.8137 _pd_proc_ls_prof_wR_factor 11.9213 _pd_proc_ls_prof_wR_expected 6.3929 # The following profile R-factors are CORRECTED for background # The sum is extended to all non-excluded points. # These items are not in the current CIF standard, but are defined above _pd_proc_ls_prof_cR_factor 14.3083 _pd_proc_ls_prof_cwR_factor 17.0215 _pd_proc_ls_prof_cwR_expected 9.1279 # The following items are not in the CIF standard, but are defined above _pd_proc_ls_prof_chi2 3.4774 _pd_proc_ls_prof_echi2 3.5401 # Items related to LS refinement _refine_ls_R_I_factor 5.7800 _refine_ls_number_reflns 972 _refine_ls_number_parameters 55 _refine_ls_number_restraints 0 _refine_ls_goodness_of_fit_all 1.865 # The following four items apply to angular dispersive measurements. # 2theta minimum, maximum and increment (in degrees) are for the # intensities used in the refinement. _pd_proc_2theta_range_min 9.8888 _pd_proc_2theta_range_max 129.8888 _pd_proc_2theta_range_inc 0.020000 _pd_proc_wavelength 1.540560 _pd_block_diffractogram_id ? # The id used for the block containing # the powder pattern profile (section 11) # Give appropriate details in the next two text fields. _pd_proc_info_excluded_regions ? _pd_proc_info_data_reduction ? # The following items are used to identify the programs used. _computing_data_collection ? _computing_structure_solution ESPOIR _computing_structure_refinement FULLPROF _computing_molecular_graphics ? _computing_publication_material ? #============================================================================= # 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_adp_type # Not in version 2.0.1 _atom_site_type_symbol K1 0.4773(2) 0.00000 0.7516(4) 0.0168(8) 1.00000 Uiso K K2 0.1661(3) 0.00000 0.7697(5) 0.0167(9) 1.00000 Uiso K Fe 0.1876(2) 0.00000 0.2811(3) 0.0133(7) 1.00000 Uiso Fe F1 0.25000 0.25000 0.50000 0.0218(19) 1.00000 Uiso F F2 0.0571(5) 0.00000 0.3277(8) 0.019(2) 1.00000 Uiso F F3 0.3397(5) 0.00000 0.3069(9) 0.024(2) 1.00000 Uiso F F4 0.1404(4) 0.2368(7) 0.0904(7) 0.0245(15) 1.00000 Uiso F # Note: if the displacement parameters were refined anisotropically # the U matrices should be given as for single-crystal studies. #============================================================================= # 10. DISTANCES AND ANGLES / MOLECULAR GEOMETRY #=============================================================================# # MOLECULAR GEOMETRY # #=============================================================================# loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag K1 F1 3.0185(19) . ? K1 F1 3.0185(19) 4_555 ? K1 F2 2.9160(9) 6_546 ? K1 F2 2.9160(9) 6_556 ? K1 F3 2.876(6) . ? K1 F3 2.625(8) 2_656 ? K1 F4 2.822(4) 5_546 ? K1 F4 2.769(6) 6_546 ? K1 F4 2.769(6) 7_556 ? K1 F4 2.822(4) 8_556 ? K2 F1 3.033(4) . ? K2 F1 3.033(4) 4_555 ? K2 F2 2.849(6) . ? K2 F2 2.660(8) 2_556 ? K2 F3 2.9138(14) 6_546 ? K2 F3 2.9138(14) 6_556 ? K2 F4 2.863(7) 1_556 ? K2 F4 2.863(7) 4_556 ? K2 F4 2.699(5) 6_546 ? K2 F4 2.699(5) 7_556 ? Fe F1 2.0111(14) . yes Fe F2 1.894(8) . yes Fe F3 1.909(8) . yes Fe F4 1.831(4) . yes Fe F1 2.0111(14) 4_555 yes Fe F4 1.831(4) 4_555 yes loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag F1 Fe F2 85.31(14) . . . yes F1 Fe F3 84.80(15) . . . yes F1 Fe F4 86.65(13) . . . yes F1 Fe F1 90.87(8) . . 4_555 yes F1 Fe F4 176.2(2) . . 4_555 yes F2 Fe F3 165.9(3) . . . yes F2 Fe F4 97.4(2) . . . yes F1 Fe F2 85.31(14) 4_555 . . yes F2 Fe F4 97.4(2) . . 4_555 yes F3 Fe F4 92.0(2) . . . yes F1 Fe F3 84.80(15) 4_555 . . yes F3 Fe F4 92.0(2) . . 4_555 yes F1 Fe F4 176.2(2) 4_555 . . yes F4 Fe F4 95.7(2) . . 4_555 yes F1 Fe F4 86.65(13) 4_555 . 4_555 yes Fe F1 Fe 180.00 . . 6_556 yes _iucr_refine_instructions_details ; Fullprof .pcr file, modified to fit inside 80 columns followed by the .dat file COMM K2FeF5 monoclinic - NEW + cubic phase KFeF3 ! Current global Chi2 (Bragg contrib.) = 3.565 ! Files => DAT-file: aphd-6.dat, PCR-file: aphd-6 !Job Npr Nph Nba Nex Nsc Nor Dum Iwg Ilo Ias Res Ste Nre Cry Uni Cor Opt Aut 0 12 2 22 7 0 1 1 0 0 1 0 0 0 0 0 0 0 0 ! !Ipr Ppl Ioc Mat Pcr Ls1 Ls2 Ls3 NLI Prf Ins Rpa Sym Hkl Fou Sho Ana 0 0 1 0 2 0 4 0 0 -3 0 -1 1 0 2 1 1 ! ! Lambda1 Lambda2 Ratio Bkpos Wdt Cthm muR AsyLim Rpolarz 2nd-muR -> Patt# 1 1.540560 1.544330 0.50000 50.000 25.0000 0.7995 0.0000 90.00 0.0000 0.0000 ! !NCY Eps R_at R_an R_pr R_gl Thmin Step Thmax PSD Sent0 40 0.01 0.10 0.10 0.10 0.60 10.0000 0.020000 130.0000 0.000 0.000 ! !2Theta/TOF/E(Kev) Background for Pattern# 1 10.0400 654.3574 351.00 10.7292 587.6461 361.00 11.5625 533.1359 371.00 12.5000 460.1394 381.00 13.6458 363.1844 391.00 15.8333 304.4049 0.00 17.5000 247.1254 0.00 20.2083 190.9012 401.00 23.1250 166.8193 411.00 26.5625 141.4477 421.00 32.8125 91.2914 431.00 36.4583 104.4144 441.00 45.5208 82.4222 451.00 48.2292 84.8383 461.00 59.2708 68.0655 471.00 75.2083 55.0008 481.00 93.9583 46.6288 491.00 104.6875 47.6934 501.00 109.3750 51.6272 511.00 122.3958 67.1100 521.00 127.3958 71.0417 531.00 129.8958 84.3571 541.00 ! ! Excluded regions (LowT HighT) for Pattern# 1 0.00 10.00 13.89 14.20 15.79 16.73 17.48 19.29 40.89 41.71 46.71 47.19 130.00 180.00 ! ! 55 !Number of refined parameters ! ! Zero Code SyCos Code SySin Code Lambda Code MORE ->Patt# 1 0.11119 21.0 0.00000 0.0 0.00000 0.0 0.000000 0.00 0 !------------------------------------------------------------------------------- ! Data for PHASE number: 1 ==> Current R_Bragg for Pattern# 1: 5.78 !------------------------------------------------------------------------------- K2FeF5 ! !Nat Dis Ang Pr1 Pr2 Pr3 Jbt Irf Isy Str Furth ATZ Nvk Npr More 7 0 0 1.0 1.0 0.0 0 0 0 0 0 464.237 0 12 1 ! !Jvi Jdi Hel Sol Mom Ter Brind RMua RMub RMuc Jtyp Nsp_Ref Ph_Shift N_Domains 0 3 0 0 0 0 1.0000 0.0000 0.0000 0.0000 0 0 0 0 ! ! Max_dst(dist) (angles) Bond-Valence Calc. 4.0000 3.5000 1 C 2/M <--Space group symbol !Atom Typ X Y Z Biso Occ In Fin N_t Spc /Codes K1 K+1 0.47729 0.00000 0.75164 1.32760 0.50000 0 0 0 0 121.00 0.00 131.00 141.00 0.00 K2 K+1 0.16610 0.00000 0.76972 1.31593 0.50000 0 0 0 0 151.00 0.00 161.00 171.00 0.00 FE FE+3 0.18762 0.00000 0.28109 1.05357 0.50000 0 0 0 0 181.00 0.00 191.00 201.00 0.00 F1 F-1 0.25000 0.25000 0.50000 1.72213 0.50000 0 0 0 0 0.00 0.00 0.00 211.00 0.00 F2 F-1 0.05712 0.00000 0.32768 1.51024 0.50000 0 0 0 0 221.00 0.00 231.00 241.00 0.00 F3 F-1 0.33973 0.00000 0.30689 1.89467 0.50000 0 0 0 0 251.00 0.00 261.00 271.00 0.00 F4 F-1 0.14040 0.23679 0.09036 1.93056 1.00000 0 0 0 0 281.00 291.00 301.00 311.00 0.00 !-------> Profile Parameters for Pattern # 1 ! Scale Shape1 Bov Str1 Str2 Str3 Strain-Model 0.76968E-03 0.67020 0.00000 0.00000 0.00000 0.00000 0 11.00000 31.000 0.000 0.000 0.000 0.000 ! U V W X Y GauSiz LorSiz Size-Model 0.027392 0.000219 0.001312 0.000000 0.000000 0.000000 0.000000 0 61.000 51.000 41.000 0.000 0.000 0.000 0.000 ! a b c alpha beta gamma #Cell Info 13.091929 5.731062 7.311434 90.000000 118.241470 90.000000 71.00000 81.00000 91.00000 0.00000 101.00000 0.00000 ! Pref1 Pref2 Asy1 Asy2 Asy3 Asy4 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00 0.00 0.00 0.00 0.00 0.00 !Additional asymmetry parameters (S_L, D_L) 0.04800 0.00 0.04800 0.00 Shape: Shp1 CShp1 & Shp2 CShp2 !------------------------------------------------------------------------------- ! Data for PHASE number: 2 ==> Current R_Bragg for Pattern# 1: 8.18 !------------------------------------------------------------------------------- KFeF3 ??? ! !Nat Dis Ang Pr1 Pr2 Pr3 Jbt Irf Isy Str Furth ATZ Nvk Npr More 3 0 0 1.0 1.0 0.0 0 0 0 0 0 71.991 0 12 0 ! P M -3 M <--Space group symbol !Atom Typ X Y Z Biso Occ In Fin N_t Spc /Codes K1 K+1 0.50000 0.50000 0.50000 1.38600 0.02083 0 0 0 0 0.00 0.00 0.00 0.00 0.00 FE FE+2 0.00000 0.00000 0.00000 0.80755 0.02083 0 0 0 0 0.00 0.00 0.00 0.00 0.00 F1 F-1 0.50000 0.00000 0.00000 1.72213 0.06249 0 0 0 0 0.00 0.00 0.00 211.00 0.00 !-------> Profile Parameters for Pattern # 1 ! Scale Shape1 Bov Str1 Str2 Str3 Strain-Model 0.11560E-02 0.97361 0.65380 0.00000 0.00000 0.00000 0 321.00000 331.000 551.000 0.000 0.000 0.000 ! U V W X Y GauSiz LorSiz Size-Model 0.041413 -0.034790 0.037977 0.000000 0.000000 0.000000 0.000000 0 0.000 0.000 341.000 0.000 0.000 0.000 0.000 ! a b c alpha beta gamma #Cell Info 4.158846 4.158846 4.158846 90.000000 90.000000 90.000000 111.00000 111.00000 111.00000 0.00000 0.00000 0.00000 ! Pref1 Pref2 Asy1 Asy2 Asy3 Asy4 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00 0.00 0.00 0.00 0.00 0.00 !Additional asymmetry parameters (S_L, D_L) 0.04800 0.00 0.04800 0.00 Shape: Shp1 CShp1 & Shp2 CShp2 ! 2Th1/TOF1 2Th2/TOF2 Pattern # 1 10.000 130.000 1 .dat file for Fullprof : 10.00 0.02 130.00 661. 641. 675. 656. 654. 676. 649. 599. 618. 654. 640. 584. 596. 679. 649. 674. 617. 631. 667. 611. 603. 627. 618. 631. 624. 625. 594. 569. 604. 606. 600. 586. 592. 630. 576. 591. 580. 629. 629. 556. 577. 577. 581. 562. 562. 615. 555. 557. 579. 609. 569. 529. 571. 562. 580. 537. 606. 582. 563. 522. 551. 520. 528. 563. 580. 595. 532. 546. 551. 519. 532. 532. 523. 541. 561. 561. 533. 526. 545. 492. 542. 527. 556. 538. 566. 510. 527. 527. 533. 510. 534. 537. 547. 517. 511. 517. 512. 486. 519. 489. 446. 510. 503. 511. 515. 475. 448. 474. 452. 457. 455. 446. 508. 479. 511. 453. 490. 449. 452. 443. 456. 449. 483. 433. 463. 475. 457. 453. 451. 461. 460. 451. 479. 510. 434. 421. 432. 459. 462. 417. 477. 424. 445. 447. 409. 423. 390. 402. 442. 408. 407. 432. 456. 386. 449. 427. 444. 455. 431. 380. 404. 410. 419. 401. 396. 415. 417. 412. 398. 386. 393. 411. 403. 445. 399. 426. 430. 406. 408. 432. 386. 408. 420. 432. 454. 451. 404. 456. 436. 457. 483. 480. 534. 476. 486. 477. 483. 541. 471. 510. 482. 456. 438. 430. 410. 379. 372. 396. 390. 365. 373. 395. 387. 390. 391. 404. 386. 408. 386. 390. 403. 394. 392. 436. 463. 440. 485. 521. 474. 497. 554. 573. 588. 662. 666. 719. 717. 754. 813. 846. 878. 1008. 1004. 1087. 1121. 1250. 1312. 1332. 1487. 1638. 1894. 2037. 2462. 2938. 3418. 3576. 2929. 2139. 1462. 1105. 973. 997. 941. 964. 1006. 1041. 1152. 1204. 1345. 1621. 1812. 2372. 2697. 2410. 2026. 1361. 823. 564. 422. 413. 368. 337. 349. 298. 331. 319. 349. 338. 346. 332. 331. 347. 310. 311. 298. 289. 315. 300. 311. 297. 312. 320. 298. 312. 322. 313. 319. 324. 294. 343. 307. 312. 329. 306. 359. 315. 335. 347. 356. 334. 353. 348. 379. 365. 366. 352. 401. 413. 352. 350. 333. 322. 295. 335. 289. 294. 284. 297. 301. 289. 309. 277. 280. 294. 304. 294. 285. 287. 296. 298. 283. 319. 305. 292. 304. 289. 320. 307. 333. 326. 317. 332. 348. 343. 370. 405. 452. 481. 496. 448. 404. 345. 277. 254. 275. 278. 262. 280. 253. 268. 247. 255. 261. 272. 264. 259. 298. 267. 238. 239. 253. 245. 262. 245. 252. 242. 239. 263. 266. 254. 238. 245. 269. 273. 273. 260. 290. 275. 253. 275. 297. 267. 307. 287. 288. 297. 296. 304. 329. 325. 316. 313. 323. 349. 351. 348. 339. 392. 354. 367. 379. 326. 334. 306. 273. 330. 265. 273. 277. 283. 245. 272. 255. 276. 262. 285. 270. 292. 286. 268. 256. 284. 311. 279. 323. 317. 401. 360. 340. 376. 333. 306. 305. 263. 276. 288. 295. 302. 297. 315. 334. 347. 336. 387. 362. 417. 435. 394. 418. 505. 446. 506. 488. 527. 587. 654. 759. 854. 1035. 1187. 1206. 1086. 788. 637. 415. 321. 254. 226. 218. 232. 198. 222. 227. 208. 207. 212. 180. 216. 232. 206. 188. 224. 217. 189. 211. 212. 185. 198. 175. 193. 192. 195. 205. 184. 193. 210. 204. 206. 216. 204. 192. 194. 223. 215. 212. 209. 184. 212. 195. 203. 202. 208. 197. 205. 197. 225. 228. 183. 203. 189. 216. 215. 199. 196. 191. 211. 199. 221. 217. 199. 211. 196. 185. 225. 199. 224. 244. 243. 236. 234. 277. 238. 228. 250. 232. 264. 229. 215. 212. 195. 206. 191. 211. 183. 185. 211. 168. 194. 209. 198. 165. 182. 210. 183. 179. 166. 213. 168. 189. 172. 185. 193. 196. 188. 190. 194. 168. 151. 156. 178. 180. 193. 164. 173. 187. 156. 187. 210. 206. 188. 172. 191. 170. 162. 201. 175. 177. 169. 179. 170. 166. 185. 185. 164. 156. 176. 183. 176. 192. 150. 178. 169. 170. 186. 164. 183. 183. 182. 150. 178. 155. 185. 155. 186. 190. 163. 181. 170. 172. 161. 208. 170. 171. 161. 172. 167. 172. 167. 174. 144. 161. 157. 161. 169. 157. 164. 170. 167. 170. 183. 168. 151. 148. 144. 159. 172. 171. 168. 175. 180. 167. 154. 192. 183. 185. 179. 192. 210. 222. 211. 232. 247. 278. 248. 271. 295. 302. 297. 378. 334. 368. 436. 456. 463. 522. 524. 642. 729. 851. 1058. 1299. 1530. 1334. 1071. 938. 729. 586. 442. 352. 288. 276. 233. 195. 167. 158. 169. 180. 180. 162. 177. 163. 157. 169. 151. 169. 173. 171. 182. 164. 147. 159. 157. 196. 177. 166. 179. 167. 186. 208. 219. 218. 239. 239. 212. 203. 165. 167. 182. 179. 168. 176. 197. 196. 198. 192. 190. 195. 212. 237. 236. 250. 236. 253. 272. 313. 282. 321. 314. 332. 388. 407. 478. 551. 723. 881. 892. 762. 637. 534. 397. 367. 236. 240. 196. 182. 177. 183. 206. 192. 176. 183. 167. 164. 141. 180. 163. 148. 152. 166. 159. 115. 142. 146. 150. 127. 158. 146. 134. 130. 160. 153. 167. 165. 136. 141. 150. 146. 126. 156. 142. 172. 153. 159. 144. 157. 168. 170. 158. 149. 173. 167. 170. 176. 179. 185. 198. 186. 215. 252. 234. 238. 262. 310. 336. 369. 461. 527. 514. 511. 596. 626. 682. 749. 758. 861. 943. 1030. 1098. 1111. 1243. 1428. 1592. 1960. 2284. 2717. 3348. 4199. 5319. 6399. 6548. 5646. 4819. 4397. 3979. 3295. 3026. 3273. 3859. 4859. 6242. 7676. 8258. 7023. 5344. 4246. 3239. 2115. 1071. 595. 398. 301. 239. 251. 207. 198. 174. 170. 184. 175. 150. 157. 155. 154. 175. 159. 151. 158. 126. 157. 131. 140. 141. 144. 142. 144. 146. 115. 159. 131. 177. 164. 134. 120. 121. 142. 136. 156. 162. 148. 148. 146. 191. 173. 164. 190. 169. 192. 185. 223. 220. 204. 266. 257. 287. 299. 304. 326. 339. 325. 377. 429. 413. 490. 571. 662. 872. 1063. 1213. 1178. 1037. 781. 676. 615. 429. 270. 214. 161. 190. 167. 147. 154. 184. 129. 145. 164. 188. 153. 172. 156. 185. 149. 189. 212. 185. 220. 217. 236. 250. 254. 247. 256. 295. 336. 351. 397. 439. 493. 523. 558. 655. 706. 863. 889. 929. 949. 966. 1027. 989. 1068. 1075. 1048. 1127. 1251. 1362. 1598. 1832. 2238. 2823. 3745. 4522. 4739. 4034. 3199. 2773. 2513. 2031. 1516. 1309. 1112. 1038. 914. 870. 810. 779. 788. 784. 845. 930. 1098. 1275. 1515. 1881. 2557. 3179. 3821. 3521. 2685. 1917. 1840. 1513. 915. 474. 305. 208. 202. 146. 148. 149. 136. 146. 127. 107. 125. 112. 124. 118. 128. 135. 113. 113. 117. 124. 113. 98. 110. 120. 102. 109. 104. 119. 107. 99. 103. 105. 102. 119. 102. 106. 103. 107. 110. 100. 103. 97. 89. 125. 85. 97. 93. 110. 96. 96. 106. 89. 103. 85. 89. 107. 95. 96. 105. 103. 89. 112. 100. 99. 120. 93. 101. 123. 87. 109. 105. 90. 109. 117. 84. 106. 92. 102. 90. 96. 111. 100. 95. 105. 86. 84. 96. 95. 87. 104. 111. 113. 110. 112. 103. 100. 110. 95. 100. 103. 100. 102. 116. 94. 97. 103. 113. 90. 91. 90. 80. 109. 102. 108. 121. 107. 119. 121. 120. 123. 115. 126. 113. 132. 143. 128. 152. 161. 145. 147. 145. 146. 187. 156. 155. 154. 192. 200. 212. 238. 281. 320. 422. 553. 584. 549. 423. 380. 344. 304. 221. 164. 160. 131. 120. 131. 106. 115. 121. 114. 124. 116. 114. 131. 141. 151. 154. 165. 195. 226. 279. 283. 312. 265. 216. 194. 246. 189. 180. 195. 199. 156. 150. 148. 143. 131. 116. 105. 109. 100. 110. 109. 110. 120. 118. 118. 139. 147. 127. 119. 154. 164. 160. 144. 190. 187. 175. 180. 142. 155. 176. 160. 168. 179. 202. 187. 193. 222. 211. 239. 266. 268. 287. 382. 486. 542. 670. 654. 603. 527. 447. 470. 360. 262. 229. 154. 132. 107. 98. 101. 98. 103. 101. 96. 82. 100. 88. 121. 90. 91. 85. 100. 87. 101. 93. 105. 103. 96. 82. 103. 102. 106. 95. 93. 102. 115. 102. 107. 123. 125. 121. 120. 133. 113. 150. 137. 135. 142. 156. 159. 144. 173. 198. 207. 216. 298. 328. 391. 449. 378. 327. 272. 276. 252. 225. 170. 163. 192. 162. 170. 164. 217. 216. 192. 209. 229. 202. 196. 219. 224. 166. 184. 158. 135. 136. 138. 129. 126. 127. 135. 156. 137. 141. 142. 161. 157. 164. 186. 157. 154. 154. 190. 187. 203. 217. 203. 147. 166. 151. 145. 133. 132. 112. 112. 123. 109. 144. 130. 136. 157. 154. 166. 165. 181. 139. 162. 145. 196. 174. 189. 211. 273. 318. 411. 382. 342. 339. 283. 272. 267. 242. 208. 184. 165. 154. 132. 167. 146. 150. 177. 210. 196. 172. 159. 148. 156. 139. 113. 119. 107. 108. 119. 106. 131. 124. 131. 154. 154. 148. 153. 163. 165. 175. 156. 147. 149. 169. 171. 149. 185. 181. 208. 200. 206. 163. 213. 225. 240. 290. 311. 405. 549. 674. 790. 781. 706. 497. 467. 480. 456. 397. 326. 291. 247. 284. 227. 197. 204. 204. 204. 194. 198. 219. 210. 241. 285. 307. 400. 459. 559. 582. 518. 407. 392. 331. 323. 312. 214. 178. 149. 149. 147. 115. 143. 114. 120. 98. 122. 118. 125. 122. 122. 128. 113. 127. 125. 126. 141. 138. 127. 142. 163. 182. 178. 209. 199. 267. 240. 266. 238. 228. 229. 190. 216. 218. 205. 193. 208. 231. 226. 283. 320. 344. 403. 393. 466. 524. 599. 616. 684. 722. 761. 832. 883. 985. 1137. 1288. 1642. 2141. 2628. 3418. 4088. 4264. 3853. 3469. 3460. 3919. 4407. 3777. 3072. 2485. 2356. 2288. 2305. 2115. 2157. 2420. 2799. 3470. 4691. 6281. 7968. 8769. 7898. 6145. 4850. 4346. 4363. 3769. 2754. 1679. 1062. 637. 443. 336. 269. 226. 177. 209. 182. 136. 158. 164. 140. 131. 119. 146. 120. 115. 125. 117. 120. 119. 122. 114. 104. 118. 118. 115. 123. 121. 125. 94. 127. 136. 149. 123. 154. 134. 133. 145. 146. 161. 167. 161. 164. 172. 175. 190. 216. 197. 257. 296. 279. 324. 342. 335. 361. 379. 415. 347. 307. 288. 267. 268. 245. 205. 189. 155. 147. 134. 141. 138. 145. 122. 133. 101. 103. 111. 97. 108. 100. 122. 118. 111. 110. 112. 113. 90. 120. 120. 118. 97. 95. 90. 112. 115. 102. 104. 101. 110. 128. 105. 125. 119. 119. 134. 124. 178. 157. 191. 183. 128. 164. 141. 141. 185. 178. 171. 173. 225. 213. 159. 161. 149. 155. 126. 143. 107. 94. 80. 100. 75. 101. 102. 65. 99. 92. 100. 106. 108. 93. 86. 77. 72. 78. 80. 76. 77. 91. 82. 76. 95. 77. 91. 75. 100. 100. 106. 101. 87. 88. 94. 111. 110. 92. 115. 99. 115. 121. 119. 158. 150. 162. 141. 160. 128. 162. 150. 160. 180. 157. 178. 213. 292. 303. 369. 489. 452. 375. 276. 256. 275. 265. 267. 223. 160. 149. 126. 123. 88. 118. 103. 114. 94. 97. 107. 112. 91. 86. 89. 82. 89. 123. 104. 108. 98. 88. 102. 106. 116. 135. 122. 135. 151. 191. 193. 213. 230. 279. 324. 374. 364. 412. 377. 426. 429. 425. 462. 551. 671. 868. 1058. 1457. 1875. 2261. 2448. 2287. 1834. 1472. 1193. 1177. 1187. 1049. 817. 541. 332. 264. 190. 135. 131. 119. 108. 105. 97. 106. 77. 86. 76. 83. 95. 87. 90. 86. 103. 83. 75. 84. 74. 79. 97. 85. 73. 65. 74. 86. 87. 73. 86. 68. 81. 80. 74. 74. 70. 80. 74. 80. 74. 102. 92. 75. 84. 73. 79. 89. 94. 72. 81. 87. 99. 84. 75. 86. 72. 86. 91. 79. 95. 83. 92. 106. 101. 99. 99. 133. 130. 129. 142. 158. 172. 165. 178. 164. 188. 175. 163. 193. 192. 241. 261. 343. 481. 568. 606. 613. 495. 413. 388. 403. 385. 345. 266. 225. 243. 205. 167. 158. 180. 174. 200. 180. 176. 172. 203. 213. 226. 216. 232. 304. 357. 414. 589. 778. 908. 1064. 832. 691. 521. 438. 530. 534. 480. 441. 336. 250. 204. 191. 192. 176. 154. 150. 134. 137. 129. 144. 133. 119. 131. 96. 99. 115. 118. 125. 114. 125. 129. 128. 109. 100. 115. 94. 101. 101. 88. 101. 79. 86. 73. 98. 76. 96. 87. 87. 81. 87. 86. 86. 82. 76. 95. 97. 87. 91. 121. 110. 118. 123. 151. 178. 149. 166. 134. 131. 137. 122. 126. 134. 112. 113. 106. 108. 122. 137. 145. 130. 192. 195. 208. 250. 233. 212. 172. 191. 163. 149. 150. 148. 134. 122. 111. 108. 121. 114. 111. 112. 102. 116. 139. 128. 133. 127. 127. 122. 113. 113. 130. 109. 138. 98. 138. 113. 137. 144. 148. 189. 218. 214. 202. 211. 248. 220. 234. 223. 212. 272. 266. 307. 410. 506. 703. 823. 909. 924. 790. 620. 500. 491. 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