data_new
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'Ag2 S0.33 Se0.67'
_chemical_formula_weight          279.11
 
loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'Ag'  'Ag'  -0.8971   1.1015
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'S'  'S'   0.1246   0.1234
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Se'  'Se'  -0.0929   2.2259
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_symmetry_cell_setting            ?
_symmetry_space_group_name_H-M    ?
 
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x+1/2, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x-1/2, -y-1/2, z-1/2'
 
_cell_length_a                    4.2478(2)
_cell_length_b                    6.9432(3)
_cell_length_c                    8.0042(5)
_cell_angle_alpha                 90.00
_cell_angle_beta                  100.103(2)
_cell_angle_gamma                 90.00
_cell_volume                      232.41(2)
_cell_formula_units_Z             4
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used     ?
_cell_measurement_theta_min       ?
_cell_measurement_theta_max       ?
 
_exptl_crystal_description        ?
_exptl_crystal_colour             ?
_exptl_crystal_size_max           ?
_exptl_crystal_size_mid           ?
_exptl_crystal_size_min           ?
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     7.977
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              488
_exptl_absorpt_coefficient_mu     27.155
_exptl_absorpt_correction_type    ?
_exptl_absorpt_correction_T_min   ?
_exptl_absorpt_correction_T_max   ?
_exptl_absorpt_process_details    ?
 
_exptl_special_details
;
 ?
;
 
_diffrn_ambient_temperature       293(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source          'fine-focus sealed tube'
_diffrn_radiation_monochromator   graphite
_diffrn_measurement_device_type   ?
_diffrn_measurement_method        ?
_diffrn_detector_area_resol_mean  ?
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             3832
_diffrn_reflns_av_R_equivalents   0.0661
_diffrn_reflns_av_sigmaI/netI     0.2480
_diffrn_reflns_limit_h_min        -6
_diffrn_reflns_limit_h_max        6
_diffrn_reflns_limit_k_min        -11
_diffrn_reflns_limit_k_max        11
_diffrn_reflns_limit_l_min        -12
_diffrn_reflns_limit_l_max        12
_diffrn_reflns_theta_min          3.91
_diffrn_reflns_theta_max          34.97
_reflns_number_total              958
_reflns_number_gt                 520
_reflns_threshold_expression      >2sigma(I)
 
_computing_data_collection        ?
_computing_cell_refinement        ?
_computing_data_reduction         ?
_computing_structure_solution     ?
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics     ?
_computing_publication_material   ?
 
_refine_special_details
;
 Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F^2^, conventional R-factors R are based
 on F, with F set to zero for negative F^2^. The threshold expression of
 F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F^2^ are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
 
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
 'calc w=1/[\s^2^(Fo^2^)+(0.0556P)^2^+0.1239P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     mixed
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_number_reflns          958
_refine_ls_number_parameters      29
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0152
_refine_ls_R_factor_gt            0.0139
_refine_ls_wR_factor_ref          0.0306
_refine_ls_wR_factor_gt           0.0305
_refine_ls_goodness_of_fit_ref    0.223
_refine_ls_restrained_S_all       0.223
_refine_ls_shift/su_max           0.000
_refine_ls_shift/su_mean          0.000
 
loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_U_iso_or_equiv
 _atom_site_adp_type
 _atom_site_occupancy
 _atom_site_symmetry_multiplicity
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_assembly
 _atom_site_disorder_group
Ag1 Ag 0.75442(6) 0.01378(4) 0.30116(2) 0.01762(6) Uani 1 1 d . . .
Ag2 Ag 0.28840(6) 0.31874(4) 0.43144(2) 0.01803(6) Uani 1 1 d . . .
S1 S 0.36028(10) 0.24110(7) 0.13054(4) 0.02162(13) Uani 0.333(3) 1 d P . .
Se1 Se 0.36028(10) 0.24110(7) 0.13054(4) 0.02162(13) Uani 0.667(3) 1 d P . .
 
loop_
 _atom_site_aniso_label
 _atom_site_aniso_U_11
 _atom_site_aniso_U_22
 _atom_site_aniso_U_33
 _atom_site_aniso_U_23
 _atom_site_aniso_U_13
 _atom_site_aniso_U_12
Ag1 0.01810(10) 0.01774(12) 0.01705(9) 0.00000(8) 0.00318(7) -0.00012(10)
Ag2 0.01845(11) 0.01826(13) 0.01740(8) 0.00019(8) 0.00317(7) 0.00002(9)
S1 0.0215(2) 0.0222(3) 0.02112(18) -0.00001(15) 0.00385(14) -0.00033(17)
Se1 0.0215(2) 0.0222(3) 0.02112(18) -0.00001(15) 0.00385(14) -0.00033(17)
 
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
 
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
Ag1 Se1 2.4996(5) 2_645 ?
Ag1 S1 2.4996(5) 2_645 ?
Ag1 S1 2.5213(5) . ?
Ag1 Ag2 3.0184(3) 2_545 ?
Ag1 Se1 3.1038(5) 4_666 ?
Ag1 Ag2 3.1442(4) 1_655 ?
Ag1 Ag2 3.1750(3) 3_656 ?
Ag1 Ag2 3.1959(3) . ?
Ag1 Ag2 3.2063(3) 4_665 ?
Ag1 Ag2 3.2156(3) 2_645 ?
Ag2 S1 2.5382(4) . ?
Ag2 Se1 2.6526(5) 4_566 ?
Ag2 S1 2.6526(5) 4_566 ?
Ag2 Se1 2.6936(5) 4_666 ?
Ag2 S1 2.6936(5) 4_666 ?
Ag2 Ag1 3.0184(3) 2 ?
Ag2 Se1 3.0224(6) 2 ?
Ag2 Ag1 3.1442(4) 1_455 ?
Ag2 Ag2 3.1748(5) 3_666 ?
Ag2 Ag1 3.1750(3) 3_656 ?
S1 Ag1 2.4996(5) 2_655 ?
S1 Ag2 2.6526(5) 4_665 ?
S1 Ag2 2.6936(5) 4_565 ?
 
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_3
 _geom_angle_publ_flag
Se1 Ag1 S1 0.000(15) 2_645 2_645 ?
Se1 Ag1 S1 160.000(13) 2_645 . ?
S1 Ag1 S1 160.000(13) 2_645 . ?
Se1 Ag1 Ag2 101.250(13) 2_645 2_545 ?
S1 Ag1 Ag2 101.250(13) 2_645 2_545 ?
S1 Ag1 Ag2 65.413(12) . 2_545 ?
Se1 Ag1 Se1 103.757(14) 2_645 4_666 ?
S1 Ag1 Se1 103.757(14) 2_645 4_666 ?
S1 Ag1 Se1 95.759(10) . 4_666 ?
Ag2 Ag1 Se1 138.689(12) 2_545 4_666 ?
Se1 Ag1 Ag2 91.774(14) 2_645 1_655 ?
S1 Ag1 Ag2 91.774(14) 2_645 1_655 ?
S1 Ag1 Ag2 97.466(14) . 1_655 ?
Ag2 Ag1 Ag2 159.277(10) 2_545 1_655 ?
Se1 Ag1 Ag2 50.240(10) 4_666 1_655 ?
Se1 Ag1 Ag2 54.165(11) 2_645 3_656 ?
S1 Ag1 Ag2 54.165(11) 2_645 3_656 ?
S1 Ag1 Ag2 135.171(14) . 3_656 ?
Ag2 Ag1 Ag2 87.803(8) 2_545 3_656 ?
Se1 Ag1 Ag2 80.969(11) 4_666 3_656 ?
Ag2 Ag1 Ag2 112.919(9) 1_655 3_656 ?
Se1 Ag1 Ag2 148.184(12) 2_645 . ?
S1 Ag1 Ag2 148.184(12) 2_645 . ?
S1 Ag1 Ag2 51.063(10) . . ?
Ag2 Ag1 Ag2 92.788(8) 2_545 . ?
Se1 Ag1 Ag2 50.602(9) 4_666 . ?
Ag2 Ag1 Ag2 84.129(9) 1_655 . ?
Ag2 Ag1 Ag2 98.616(9) 3_656 . ?
Se1 Ag1 Ag2 110.046(12) 2_645 4_665 ?
S1 Ag1 Ag2 110.046(12) 2_645 4_665 ?
S1 Ag1 Ag2 53.571(10) . 4_665 ?
Ag2 Ag1 Ag2 75.321(9) 2_545 4_665 ?
Se1 Ag1 Ag2 124.185(13) 4_666 4_665 ?
Ag2 Ag1 Ag2 85.137(8) 1_655 4_665 ?
Ag2 Ag1 Ag2 154.563(11) 3_656 4_665 ?
Ag2 Ag1 Ag2 101.048(8) . 4_665 ?
Se1 Ag1 Ag2 50.867(10) 2_645 2_645 ?
S1 Ag1 Ag2 50.867(10) 2_645 2_645 ?
S1 Ag1 Ag2 111.168(11) . 2_645 ?
Ag2 Ag1 Ag2 85.842(8) 2_545 2_645 ?
Se1 Ag1 Ag2 135.276(12) 4_666 2_645 ?
Ag2 Ag1 Ag2 90.104(8) 1_655 2_645 ?
Ag2 Ag1 Ag2 101.296(8) 3_656 2_645 ?
Ag2 Ag1 Ag2 159.968(10) . 2_645 ?
Ag2 Ag1 Ag2 59.256(9) 4_665 2_645 ?
S1 Ag2 Se1 138.251(17) . 4_566 ?
S1 Ag2 S1 138.251(17) . 4_566 ?
Se1 Ag2 S1 0.00(2) 4_566 4_566 ?
S1 Ag2 Se1 106.410(17) . 4_666 ?
Se1 Ag2 Se1 105.224(13) 4_566 4_666 ?
S1 Ag2 Se1 105.224(13) 4_566 4_666 ?
S1 Ag2 S1 106.410(17) . 4_666 ?
Se1 Ag2 S1 105.224(13) 4_566 4_666 ?
S1 Ag2 S1 105.224(13) 4_566 4_666 ?
Se1 Ag2 S1 0.00(2) 4_666 4_666 ?
S1 Ag2 Ag1 73.502(12) . 2 ?
Se1 Ag2 Ag1 84.883(12) 4_566 2 ?
S1 Ag2 Ag1 84.883(12) 4_566 2 ?
Se1 Ag2 Ag1 161.124(15) 4_666 2 ?
S1 Ag2 Ag1 161.124(15) 4_666 2 ?
S1 Ag2 Se1 96.128(13) . 2 ?
Se1 Ag2 Se1 96.031(14) 4_566 2 ?
S1 Ag2 Se1 96.031(14) 4_566 2 ?
Se1 Ag2 Se1 112.805(13) 4_666 2 ?
S1 Ag2 Se1 112.805(13) 4_666 2 ?
Ag1 Ag2 Se1 49.338(10) 2 2 ?
S1 Ag2 Ag1 75.057(12) . 1_455 ?
Se1 Ag2 Ag1 64.090(12) 4_566 1_455 ?
S1 Ag2 Ag1 64.090(12) 4_566 1_455 ?
Se1 Ag2 Ag1 127.997(14) 4_666 1_455 ?
S1 Ag2 Ag1 127.997(14) 4_666 1_455 ?
Ag1 Ag2 Ag1 70.669(6) 2 1_455 ?
Se1 Ag2 Ag1 118.760(12) 2 1_455 ?
S1 Ag2 Ag2 109.957(15) . 3_666 ?
Se1 Ag2 Ag2 108.833(14) 4_566 3_666 ?
S1 Ag2 Ag2 108.833(14) 4_566 3_666 ?
Se1 Ag2 Ag2 61.352(13) 4_666 3_666 ?
S1 Ag2 Ag2 61.352(13) 4_666 3_666 ?
Ag1 Ag2 Ag2 100.515(12) 2 3_666 ?
Se1 Ag2 Ag2 51.453(11) 2 3_666 ?
Ag1 Ag2 Ag2 168.624(14) 1_455 3_666 ?
S1 Ag2 Ag1 121.054(15) . 3_656 ?
Se1 Ag2 Ag1 49.814(12) 4_566 3_656 ?
S1 Ag2 Ag1 49.814(12) 4_566 3_656 ?
Se1 Ag2 Ag1 68.984(11) 4_666 3_656 ?
S1 Ag2 Ag1 68.984(11) 4_666 3_656 ?
Ag1 Ag2 Ag1 127.890(12) 2 3_656 ?
Se1 Ag2 Ag1 141.369(11) 2 3_656 ?
Ag1 Ag2 Ag1 67.081(9) 1_455 3_656 ?
Ag2 Ag2 Ag1 116.066(11) 3_666 3_656 ?
S1 Ag2 Ag1 50.593(12) . . ?
Se1 Ag2 Ag1 128.420(14) 4_566 . ?
S1 Ag2 Ag1 128.420(14) 4_566 . ?
Se1 Ag2 Ag1 62.927(11) 4_666 . ?
S1 Ag2 Ag1 62.927(11) 4_666 . ?
Ag1 Ag2 Ag1 123.083(8) 2 . ?
Se1 Ag2 Ag1 135.466(11) 2 . ?
Ag1 Ag2 Ag1 84.129(9) 1_455 . ?
Ag2 Ag2 Ag1 107.006(12) 3_666 . ?
Ag1 Ag2 Ag1 81.384(9) 3_656 . ?
Ag1 S1 Ag1 90.492(14) 2_655 . ?
Ag1 S1 Ag2 79.326(13) 2_655 . ?
Ag1 S1 Ag2 78.344(12) . . ?
Ag1 S1 Ag2 76.021(14) 2_655 4_665 ?
Ag1 S1 Ag2 76.543(14) . 4_665 ?
Ag2 S1 Ag2 144.352(19) . 4_665 ?
Ag1 S1 Ag2 137.24(2) 2_655 4_565 ?
Ag1 S1 Ag2 131.92(2) . 4_565 ?
Ag2 S1 Ag2 110.367(18) . 4_565 ?
Ag2 S1 Ag2 105.223(13) 4_665 4_565 ?
 
_diffrn_measured_fraction_theta_max    0.936
_diffrn_reflns_theta_full              34.97
_diffrn_measured_fraction_theta_full   0.936
_refine_diff_density_max    1.263
_refine_diff_density_min   -1.406
_refine_diff_density_rms    0.192