data_A1_TPPyPD #============================================================================== # SUBMISSION DETAILS _publ_contact_author_name 'Vallcorba, Oriol' _publ_contact_author_email 'ovallcorba@icmab.es' loop_ _publ_author_name 'Vallcorba, Oriol' 'Adam, Rosa' 'Rius, Jordi' 'Ballesteros, Rafael' 'Amigo, Josep Maria' 'Abarca, Belen' _journal_name_full 'Powder diffraction' #============================================================================== # CHEMICAL DATA _chemical_name_systematic ; 3-(6-{[1,2,3]triazolo[1,5-a]pyridin-3-yl}pyridin-2-yl)pyridazine ; _chemical_formula_moiety 'C15 H10 N6' _chemical_formula_sum 'C15 H10 N6' _chemical_formula_weight 274.28 #============================================================================== # POWDER SPECIMEN AND CRYSTAL DATA _space_group_crystal_system orthorhombic _space_group_name_H-M_alt 'P n a 21' _symmetry_int_tables_number 33 loop_ _symmetry_equiv_pos_as_xyz +X,+Y,+Z -X+1/2,+Y+1/2,+Z+1/2 +X+1/2,-Y+1/2,+Z -X,-Y,+Z+1/2 _cell_length_a 7.0678(1) _cell_length_b 14.9426(6) _cell_length_c 12.2137(4) _cell_angle_alpha 90.0000 _cell_angle_beta 90.0000 _cell_angle_gamma 90.0000 _cell_volume 1289.91(7) _cell_formula_units_Z 4 _cell_measurement_temperature 298 _exptl_crystal_density_diffrn 1.412 _pd_spec_mounting 'glass capillary' _pd_spec_mount_mode transmission _pd_char_colour white _exptl_crystal_F_000 568.0 _exptl_absorpt_coefficient_mu 0.742 #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 298 _diffrn_radiation_type 'Cu K\a' _pd_meas_scan_method step _diffrn_radiation_wavelength 1.54180 loop_ _diffrn_radiation_wavelength.id _diffrn_radiation_wavelength.wavelength _diffrn_radiation_wavelength.wt K\a1 1.54059 1.0 K\a2 1.54439 0.5 # Measured (not processed) powder pattern details. Angles are in degrees. _pd_meas_number_of_points 5228 _pd_meas_2theta_range_min 2.018 _pd_meas_2theta_range_max 69.982 _pd_meas_2theta_range_inc 0.013 _computing_data_reduction 'DAJUST (Vallcorba et al., 2012)' _computing_structure_solution 'TALP (Vallcorba et al., 2012)' _computing_structure_refinement 'RIBOLS (Rius, 2012)' _computing_publication_material 'PLATON (Spek, 2003)' #============================================================================== # REFINEMENT DATA _pd_proc_ls_profile_function 'Pseudo-Voigt' _pd_proc_ls_background_function 'linear extrapolation of automatically determined points' _pd_proc_ls_prof_wR_factor 0.055 _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details '1/Yobs' _refine_ls_hydrogen_treatment constr _refine_ls_number_parameters 77 _refine_ls_number_restraints 82 _refine_ls_number_reflns 287 _refine_ls_goodness_of_fit_all 1.413 _pd_proc_number_of_points 4845 _pd_proc_2theta_range_min 6.039 _pd_proc_2theta_range_max 69.024 _pd_proc_2theta_range_inc 0.013 #============================================================================== # ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv N1 N 0.0896(8) 0.2812(6) -0.3172(4) 1.0000 0.043(1) N2 N 0.0597(8) 0.3445(5) -0.2437(4) 1.0000 0.043(1) C3 C 0.0140(8) 0.3025(5) -0.1467(4) 1.0000 0.043(1) C4 C -0.0190(9) 0.1368(6) -0.0935(4) 1.0000 0.043(1) C5 C 0.0006(9) 0.0555(6) -0.1437(4) 1.0000 0.043(1) C6 C 0.0507(8) 0.0457(5) -0.2524(4) 1.0000 0.043(1) C7 C 0.0822(8) 0.1189(6) -0.3183(4) 1.0000 0.043(1) N8 N 0.0625(8) 0.1992(5) -0.2677(4) 1.0000 0.043(1) C9 C 0.0137(9) 0.2104(5) -0.1600(4) 1.0000 0.043(1) N1' N -0.0857(9) 0.3141(4) 0.03943 1.0000 0.043(1) C2' C -0.0249(8) 0.3591(5) -0.0488(4) 1.0000 0.043(1) C3' C 0.0004(10) 0.4512(6) -0.0481(4) 1.0000 0.043(1) C4' C -0.0390(9) 0.5019(5) 0.0441(4) 1.0000 0.043(1) C5' C -0.1056(9) 0.4535(6) 0.1330(4) 1.0000 0.043(1) C6' C -0.1270(8) 0.3613(5) 0.1308(4) 1.0000 0.043(1) N10 N -0.2778(9) 0.3212(7) 0.4106(4) 1.0000 0.043(1) N11 N -0.2294(9) 0.3636(5) 0.3178(4) 1.0000 0.043(1) C12 C -0.1915(7) 0.3123(7) 0.2304(4) 1.0000 0.043(1) C13 C -0.2086(9) 0.2200(7) 0.2336(4) 1.0000 0.043(1) C14 C -0.2602(10) 0.1735(5) 0.3277(4) 1.0000 0.043(1) C15 C -0.2930(10) 0.2330(7) 0.4113(4) 1.0000 0.043(1) H4 H -0.0524 0.1420 -0.0201 1.0000 0.043 H5 H -0.0227 0.0042 -0.1028 1.0000 0.043 H6 H 0.0634 -0.0115 -0.2814 1.0000 0.043 H7 H 0.1165 0.1141 -0.3916 1.0000 0.043 H3' H 0.0449 0.4794 -0.1109 1.0000 0.043 H4' H -0.0212 0.5635 0.0464 1.0000 0.043 H5' H -0.1403 0.4838 0.1964 1.0000 0.043 H13 H -0.1848 0.1882 0.1697 1.0000 0.043 H14 H -0.2689 0.1115 0.3326 1.0000 0.043 H15 H -0.3308 0.2081 0.4776 1.0000 0.043