#------------------------------------------------------------------------------ #$Date: 2025-08-19 11:43:10 +0100 (Tue, 19 Aug 2025) $ #$Revision: 301803 $ #$URL: svn://www.crystallography.net/cod/cif/2/20/34/2203460.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2203460 loop_ _publ_author_name 'Du, Miao' 'Zhao, Xiao-Jun' 'Li, Cheng-Peng' _publ_section_title ; 2,5-Bis(4-pyridyl)-1,3,4-thiadiazole ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o706 _journal_page_last o707 _journal_paper_doi 10.1107/S1600536804007202 _journal_volume 60 _journal_year 2004 _chemical_formula_iupac 'C12 H8 N4 S' _chemical_formula_moiety 'C12 H8 N4 S' _chemical_formula_sum 'C12 H8 N4 S' _chemical_formula_weight 240.28 _chemical_name_systematic ; 2,5-Bis(4-pyridyl)-1,3,4-thiadiazole ; _space_group_IT_number 15 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _cell_angle_alpha 90.00 _cell_angle_beta 105.855(9) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 26.179(9) _cell_length_b 5.8223(17) _cell_length_c 7.169(3) _cell_measurement_reflns_used 629 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 26.23 _cell_measurement_theta_min 3.59 _cell_volume 1051.1(6) _computing_cell_refinement SMART _computing_data_collection 'SMART (Bruker, 1998)' _computing_data_reduction 'SAINT (Bruker, 1998)' _computing_molecular_graphics 'DIAMOND (Brandenburg & Berndt, 1999)' _computing_publication_material SHELXL97 _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS97 (Sheldrick, 1997)' _diffrn_measured_fraction_theta_full 0.997 _diffrn_measured_fraction_theta_max 0.997 _diffrn_measurement_device 'Bruker SMART 1000' _diffrn_measurement_method \w _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0256 _diffrn_reflns_av_sigmaI/netI 0.0300 _diffrn_reflns_limit_h_max 32 _diffrn_reflns_limit_h_min -28 _diffrn_reflns_limit_k_max 6 _diffrn_reflns_limit_k_min -7 _diffrn_reflns_limit_l_max 8 _diffrn_reflns_limit_l_min -8 _diffrn_reflns_number 2924 _diffrn_reflns_theta_full 26.38 _diffrn_reflns_theta_max 26.38 _diffrn_reflns_theta_min 1.62 _diffrn_standards_decay_% 0 _diffrn_standards_interval_count 0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.287 _exptl_absorpt_correction_T_max 0.9664 _exptl_absorpt_correction_T_min 0.9449 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details '(SADABS; Sheldrick, 1996)' _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.518 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_description block _exptl_crystal_F_000 496 _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.18 _exptl_crystal_size_min 0.12 _refine_diff_density_max 0.375 _refine_diff_density_min -0.334 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.193 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 78 _refine_ls_number_reflns 1081 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.193 _refine_ls_R_factor_all 0.0625 _refine_ls_R_factor_gt 0.0424 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w = 1/[\s^2^(Fo^2^)+(0.0872P)^2^+0.0744P] where P = (Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1202 _refine_ls_wR_factor_ref 0.1464 _reflns_number_gt 854 _reflns_number_total 1081 _reflns_threshold_expression I>2\s(I) _cod_data_source_file lh6185.cif _cod_data_source_block I _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius The following automatic conversions were performed: '_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic' according to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana The following automatic conversions were performed: '_exptl_crystal_density_meas' value 'NONE' was changed to '?' - the value is perceived as not measured. Automatic conversion script Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas ; _cod_original_sg_symbol_H-M 'C 2/c' _cod_database_code 2203460 _cod_database_fobs_code 2203460 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_type_symbol S1 0.0000 0.86747(15) 0.2500 0.0350(3) Uani d S 1 S N1 0.20650(8) 0.7820(4) 0.2628(4) 0.0404(6) Uani d . 1 N N2 0.02631(8) 0.4433(4) 0.2518(4) 0.0359(6) Uani d . 1 N C1 0.19126(10) 0.5839(5) 0.3244(4) 0.0375(7) Uani d . 1 C H1 0.2170 0.4721 0.3706 0.045 Uiso calc R 1 H C2 0.13960(10) 0.5349(4) 0.3238(4) 0.0312(6) Uani d . 1 C H2 0.1310 0.3935 0.3675 0.037 Uiso calc R 1 H C3 0.10078(9) 0.7003(4) 0.2568(3) 0.0265(6) Uani d . 1 C C4 0.11626(10) 0.9092(5) 0.1950(4) 0.0342(6) Uani d . 1 C H4 0.0917 1.0259 0.1507 0.041 Uiso calc R 1 H C5 0.16925(11) 0.9391(5) 0.2012(4) 0.0388(7) Uani d . 1 C H5 0.1792 1.0789 0.1593 0.047 Uiso calc R 1 H C6 0.04511(9) 0.6508(4) 0.2523(4) 0.0265(6) Uani d . 1 C loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 S1 0.0265(5) 0.0301(5) 0.0509(6) 0.000 0.0146(4) 0.000 N1 0.0306(12) 0.0446(13) 0.0495(15) -0.0060(10) 0.0165(10) -0.0038(11) N2 0.0224(10) 0.0339(12) 0.0530(15) 0.0003(9) 0.0129(10) -0.0012(10) C1 0.0257(12) 0.0384(14) 0.0498(17) 0.0035(11) 0.0129(12) -0.0013(12) C2 0.0295(13) 0.0274(13) 0.0386(14) -0.0001(10) 0.0126(11) 0.0007(11) C3 0.0219(11) 0.0310(13) 0.0275(12) 0.0000(10) 0.0082(10) -0.0038(10) C4 0.0326(13) 0.0308(14) 0.0380(15) 0.0015(11) 0.0078(11) 0.0018(11) C5 0.0410(15) 0.0368(15) 0.0420(16) -0.0125(12) 0.0171(12) -0.0016(12) C6 0.0217(12) 0.0302(13) 0.0278(12) 0.0021(9) 0.0071(9) 0.0000(10) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 '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' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag C6 S1 C6 2 . 86.02(16) yes C2 C3 C4 . . 117.9(2) yes C2 C3 C6 . . 119.8(2) ? C4 C3 C6 . . 122.3(2) ? N1 C1 C2 . . 124.0(3) yes N1 C1 H1 . . 118.0 ? C2 C1 H1 . . 118.0 ? C1 C2 C3 . . 118.8(2) yes C1 C2 H2 . . 120.6 ? C3 C2 H2 . . 120.6 ? C5 N1 C1 . . 116.7(2) yes N1 C5 C4 . . 124.3(2) yes N1 C5 H5 . . 117.8 ? C4 C5 H5 . . 117.8 ? C5 C4 C3 . . 118.4(2) yes C5 C4 H4 . . 120.8 ? C3 C4 H4 . . 120.8 ? C6 N2 N2 . 2 112.12(13) yes N2 C6 C3 . . 123.4(2) ? N2 C6 S1 . . 114.87(17) yes C3 C6 S1 . . 121.76(18) ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag S1 C6 2 1.725(2) ? S1 C6 . 1.725(2) yes C3 C2 . 1.387(3) ? C3 C4 . 1.392(4) ? C3 C6 . 1.477(3) ? C1 N1 . 1.334(4) yes C1 C2 . 1.381(4) ? C1 H1 . 0.9300 ? C2 H2 . 0.9300 ? N1 C5 . 1.322(4) yes C5 C4 . 1.387(4) ? C5 H5 . 0.9300 ? C4 H4 . 0.9300 ? N2 C6 . 1.305(3) yes N2 N2 2 1.371(4) yes loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_1 _geom_torsion N1 C1 C2 C3 . -0.5(4) C4 C3 C2 C1 . -0.6(4) C6 C3 C2 C1 . 179.2(2) C2 C1 N1 C5 . 1.2(4) C1 N1 C5 C4 . -0.8(4) N1 C5 C4 C3 . -0.2(4) C2 C3 C4 C5 . 0.9(4) C6 C3 C4 C5 . -178.9(2) N2 N2 C6 C3 2 179.7(3) N2 N2 C6 S1 2 0.4(4) C2 C3 C6 N2 . -21.2(4) C4 C3 C6 N2 . 158.6(3) C2 C3 C6 S1 . 158.03(19) C4 C3 C6 S1 . -22.2(3) C6 S1 C6 N2 2 -0.17(14) C6 S1 C6 C3 2 -179.4(3) loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 84870