#------------------------------------------------------------------------------ #$Date: 2025-08-19 11:43:10 +0100 (Tue, 19 Aug 2025) $ #$Revision: 301803 $ #$URL: svn://www.crystallography.net/cod/cif/2/20/22/2202241.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_2202241 loop_ _publ_author_name 'Jia-Geng Liu' 'Duan-Jun Xu' 'Wei-Lin Sun' _publ_section_title ; 2,2'-Diamino-4,4'-bi-1,3-thiazolium fumarate ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o812 _journal_page_last o813 _journal_paper_doi 10.1107/S1600536803010006 _journal_volume 59 _journal_year 2003 _chemical_formula_iupac 'C6 H8 N4 S2 2+, C4 H2 O4 2-' _chemical_formula_moiety 'C6 H8 N4 S2 2+, C4 H2 O4 2-' _chemical_formula_sum 'C10 H10 N4 O4 S2' _chemical_formula_weight 314.34 _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-97 _cell_angle_alpha 90.000 _cell_angle_beta 98.164(6) _cell_angle_gamma 90.000 _cell_formula_units_Z 2 _cell_length_a 5.2834(17) _cell_length_b 7.936(3) _cell_length_c 14.370(5) _cell_measurement_reflns_used 3028 _cell_measurement_temperature 298(2) _cell_measurement_theta_max 26.5 _cell_measurement_theta_min 3.2 _cell_volume 596.4(4) _computing_cell_refinement PROCESS-AUTO _computing_data_collection 'PROCESS-AUTO (Rigaku Corporation, 1998)' _computing_data_reduction 'CrystalStructure (Rigaku/MSC and Rigaku, 2002)' _computing_molecular_graphics 'ORTEP-3 for Windows (Farrugia, 1997) and XP (Siemens, 1994)' _computing_publication_material 'WinGX (Farrugia, 1999)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_structure_solution 'SIR92 (Altomare et al., 1993)' _diffrn_ambient_temperature 298(2) _diffrn_detector_area_resol_mean 10.00 _diffrn_measured_fraction_theta_full 0.99 _diffrn_measured_fraction_theta_max 0.99 _diffrn_measurement_device_type 'Rigaku R-AXIS-RAPID' _diffrn_measurement_method \w _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.7107 _diffrn_reflns_av_R_equivalents 0.0952 _diffrn_reflns_av_sigmaI/netI 0.1075 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_h_min -5 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_number 3650 _diffrn_reflns_theta_full 27.5 _diffrn_reflns_theta_max 27.5 _diffrn_reflns_theta_min 2.9 _diffrn_standards_decay_% 0 _diffrn_standards_interval_count 0 _diffrn_standards_interval_time 0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.467 _exptl_absorpt_correction_T_max 0.91 _exptl_absorpt_correction_T_min 0.86 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details '(ABSCOR; Higashi, 1995)' _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.750 _exptl_crystal_density_method 'not measured' _exptl_crystal_description prism _exptl_crystal_F_000 324 _exptl_crystal_size_max 0.32 _exptl_crystal_size_mid 0.28 _exptl_crystal_size_min 0.20 _refine_diff_density_max 0.58 _refine_diff_density_min -0.68 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.057 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 91 _refine_ls_number_reflns 1359 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.057 _refine_ls_R_factor_all 0.090 _refine_ls_R_factor_gt 0.050 _refine_ls_shift/su_max <0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w = 1/[\s^2^(Fo^2^)+(0.062P)^2^+0.0525P] where P = (Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.112 _refine_ls_wR_factor_ref 0.137 _reflns_number_gt 874 _reflns_number_total 1359 _reflns_threshold_expression I>2\s(I) _cod_data_source_file ww6084.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 ; _cod_original_sg_symbol_H-M 'P 21/c' _cod_database_code 2202241 _cod_database_fobs_code 2202241 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -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_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol S1 0.99312(15) -0.11891(9) 0.21681(5) 0.0211(3) Uani d . 1 . . S C7 0.0974(6) 0.4669(4) -0.0178(2) 0.0191(7) Uani d . 1 . . C H7 0.1063 0.4840 -0.0813 0.023 Uiso calc R 1 . . H C5 1.1150(6) -0.1190(4) 0.1112(2) 0.0190(7) Uani d . 1 . . C H5 1.2537 -0.1834 0.0990 0.023 Uiso calc R 1 . . H N2 0.6014(5) 0.0968(3) 0.22327(17) 0.0214(6) Uani d . 1 . . N C2 0.7659(6) 0.0298(3) 0.1725(2) 0.0177(7) Uani d . 1 . . C C4 0.9820(6) -0.0132(4) 0.04877(19) 0.0185(7) Uani d . 1 . . C O1 0.4498(4) 0.2836(3) -0.00883(15) 0.0216(5) Uani d . 1 . . O N3 0.7857(5) 0.0730(3) 0.08446(16) 0.0169(6) Uani d . 1 . . N H3 0.6885 0.1461 0.0529 0.020 Uiso calc R 1 . . H C6 0.3048(6) 0.3654(3) 0.0386(2) 0.0181(7) Uani d . 1 . . C O2 0.3233(4) 0.3637(3) 0.12609(14) 0.0229(5) Uani d . 1 . . O H21 0.4960 0.1676 0.1995 0.040 Uiso d . 1 . . H H22 0.5855 0.0593 0.2780 0.040 Uiso d . 1 . . H 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 0.0264(5) 0.0203(4) 0.0167(4) 0.0048(3) 0.0030(3) 0.0013(3) C7 0.028(2) 0.0133(14) 0.0161(14) -0.0003(12) 0.0019(13) -0.0011(11) C5 0.0217(18) 0.0178(15) 0.0182(15) 0.0029(12) 0.0055(13) -0.0022(12) N2 0.0276(16) 0.0204(13) 0.0168(12) 0.0047(11) 0.0054(11) 0.0026(10) C2 0.0210(17) 0.0133(14) 0.0177(15) -0.0008(12) -0.0010(12) -0.0015(11) C4 0.0181(16) 0.0172(15) 0.0195(15) -0.0033(12) 0.0000(13) -0.0028(12) O1 0.0218(13) 0.0212(12) 0.0219(11) 0.0045(9) 0.0040(9) -0.0020(9) N3 0.0190(15) 0.0153(13) 0.0162(12) 0.0023(10) 0.0016(11) 0.0003(9) C6 0.0244(18) 0.0118(14) 0.0188(15) -0.0035(12) 0.0054(13) -0.0012(11) O2 0.0248(13) 0.0242(12) 0.0186(11) 0.0071(9) -0.0004(9) -0.0006(9) 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' O O 0.0106 0.0060 '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 C5 S1 C2 . . 90.18(14) C7 C7 C6 3_565 . 123.5(3) C7 C7 H7 3_565 . 118.2 C6 C7 H7 . . 118.2 C4 C5 S1 . . 111.0(2) C4 C5 H5 . . 124.5 S1 C5 H5 . . 124.5 C2 N2 H21 . . 120.0 C2 N2 H22 . . 121.6 H21 N2 H22 . . 117.8 N2 C2 N3 . . 124.6(3) N2 C2 S1 . . 123.0(2) N3 C2 S1 . . 112.3(2) C5 C4 N3 . . 113.8(3) C5 C4 C4 . 3_755 127.0(4) N3 C4 C4 . 3_755 119.2(3) C2 N3 C4 . . 112.7(3) C2 N3 H3 . . 123.7 C4 N3 H3 . . 123.7 O2 C6 O1 . . 124.5(3) O2 C6 C7 . . 119.8(3) O1 C6 C7 . . 115.7(2) 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 C5 . 1.731(3) ? S1 C2 . 1.738(3) ? C7 C7 3_565 1.322(6) ? C7 C6 . 1.501(4) ? C7 H7 . 0.930 ? C5 C4 . 1.351(4) ? C5 H5 . 0.930 ? N2 C2 . 1.323(4) ? N2 H21 . 0.829 ? N2 H22 . 0.856 ? C2 N3 . 1.330(4) ? C4 N3 . 1.399(4) ? C4 C4 3_755 1.456(6) ? O1 C6 . 1.273(4) ? N3 H3 . 0.860 ? C6 O2 . 1.248(3) ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag N2 H21 O2 . 0.83 2.02 2.831(3) 164 yes N2 H22 O2 2_645 0.86 2.09 2.832(3) 145 yes N3 H3 O1 . 0.86 1.80 2.658(3) 172 yes C5 H5 O1 3_755 0.93 2.31 3.181(4) 155 yes loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 139065920