#------------------------------------------------------------------------------
#$Date: 2025-08-21 03:19:08 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301842 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/50/99/4509974.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4509974
loop_
_publ_author_name
'Hu, Bin'
'Tao, Tao'
'Bin, Zheng-Yang'
'Peng, Yu-Xin'
'Ma, Bin-Bin'
'Huang, Wei'
_publ_section_title
;
 Architectural Diversity for Anion-Mediated Self-Assembly of Four Pairs of
 Silver(I) Polymeric Isomers Having Linear andV-Shaped
 Imidazole/Thiophene/Imidazole Bridging Spacers
;
_journal_issue                   1
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              300
_journal_paper_doi               10.1021/cg401581q
_journal_volume                  14
_journal_year                    2014
_chemical_formula_moiety         'C10 H8 N4 S'
_chemical_formula_sum            'C10 H8 N4 S'
_chemical_formula_weight         216.26
_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                90.00
_cell_angle_beta                 113.3370(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.2946(11)
_cell_length_b                   10.8638(12)
_cell_length_c                   10.7403(12)
_cell_measurement_reflns_used    1161
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      23.729
_cell_measurement_theta_min      2.3865
_cell_volume                     995.8(2)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker 2000)'
_computing_data_reduction        'SAINT (Bruker 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Smart Apex CCD area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0704
_diffrn_reflns_av_sigmaI/netI    0.0950
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5300
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.39
_exptl_absorpt_coefficient_mu    0.293
_exptl_absorpt_correction_T_max  0.9713
_exptl_absorpt_correction_T_min  0.9656
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker(2000)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.210
_refine_diff_density_min         -0.257
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       0.0104(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.909
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         1963
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.909
_refine_ls_R_factor_all          0.0653
_refine_ls_R_factor_gt           0.0376
_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/[σ²(Fo²)+(0.0246P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0657
_refine_ls_wR_factor_ref         0.0732
_reflns_number_gt                1336
_reflns_number_total             1963
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg401581q_si_002.cif
_cod_data_source_block           L1
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4509974
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_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
C1 C 0.3839(2) 0.1404(2) 0.4221(2) 0.0476(6) Uani 1 1 d
C2 C 0.4640(3) 0.3243(2) 0.4435(2) 0.0560(6) Uani 1 1 d
C3 C 0.3821(3) 0.3151(2) 0.5229(2) 0.0532(6) Uani 1 1 d
C4 C 0.2441(2) 0.13867(19) 0.57605(18) 0.0389(5) Uani 1 1 d
C5 C 0.2568(2) 0.0227(2) 0.6232(2) 0.0446(5) Uani 1 1 d
C6 C 0.1448(2) -0.0040(2) 0.6785(2) 0.0438(5) Uani 1 1 d
C7 C 0.0527(2) 0.09331(17) 0.67212(18) 0.0375(5) Uani 1 1 d
C8 C -0.1979(2) 0.1742(2) 0.6758(2) 0.0443(5) Uani 1 1 d
C9 C -0.2684(3) 0.1562(2) 0.7618(2) 0.0494(6) Uani 1 1 d
C10 C -0.0617(3) 0.0483(2) 0.8395(2) 0.0451(5) Uani 1 1 d
N1 N 0.46499(19) 0.21513(18) 0.38032(16) 0.0514(5) Uani 1 1 d
N2 N 0.33069(18) 0.19541(15) 0.51003(15) 0.0415(4) Uani 1 1 d
N3 N -0.06306(17) 0.10364(14) 0.72524(15) 0.0386(4) Uani 1 1 d
N4 N -0.1840(2) 0.07699(17) 0.86472(16) 0.0517(5) Uani 1 1 d
S1 S 0.09684(6) 0.22000(5) 0.59737(5) 0.04484(19) Uani 1 1 d
H8 H -0.225(2) 0.2159(18) 0.5949(18) 0.050(6) Uiso 1 1 d
H9 H -0.360(2) 0.1928(18) 0.7642(18) 0.056(6) Uiso 1 1 d
H10 H 0.024(2) -0.0048(18) 0.8920(18) 0.055(6) Uiso 1 1 d
H5 H 0.334(2) -0.0324(17) 0.6230(17) 0.050(6) Uiso 1 1 d
H1 H 0.361(2) 0.059(2) 0.3977(19) 0.065(7) Uiso 1 1 d
H6 H 0.137(2) -0.0800(19) 0.7137(19) 0.061(7) Uiso 1 1 d
H3 H 0.360(2) 0.371(2) 0.5783(19) 0.069(7) Uiso 1 1 d
H2 H 0.513(2) 0.3946(19) 0.4253(19) 0.057(6) Uiso 1 1 d
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
N1 C1 N2 112.6(2)
N1 C1 H1 127.0(12)
N2 C1 H1 120.4(12)
C3 C2 N1 111.4(2)
C3 C2 H2 128.8(12)
N1 C2 H2 119.7(12)
C2 C3 N2 105.5(2)
C2 C3 H3 132.7(13)
N2 C3 H3 121.9(13)
C5 C4 N2 128.12(18)
C5 C4 S1 112.75(15)
N2 C4 S1 119.09(15)
C4 C5 C6 112.33(19)
C4 C5 H5 123.4(11)
C6 C5 H5 124.2(11)
C7 C6 C5 112.1(2)
C7 C6 H6 124.9(12)
C5 C6 H6 123.0(12)
C6 C7 N3 127.99(18)
C6 C7 S1 112.76(15)
N3 C7 S1 119.12(14)
C9 C8 N3 105.7(2)
C9 C8 H8 133.9(11)
N3 C8 H8 120.2(11)
C8 C9 N4 111.5(2)
C8 C9 H9 130.2(12)
N4 C9 H9 118.2(12)
N4 C10 N3 112.58(19)
N4 C10 H10 127.3(11)
N3 C10 H10 120.2(11)
C1 N1 C2 104.49(18)
C1 N2 C3 106.07(18)
C1 N2 C4 126.36(18)
C3 N2 C4 127.55(17)
C10 N3 C8 105.90(16)
C10 N3 C7 126.47(16)
C8 N3 C7 127.60(16)
C10 N4 C9 104.38(17)
C4 S1 C7 90.05(9)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C1 N1 1.302(3)
C1 N2 1.365(2)
C1 H1 0.93(2)
C2 C3 1.352(3)
C2 N1 1.368(3)
C2 H2 0.950(19)
C3 N2 1.373(3)
C3 H3 0.932(19)
C4 C5 1.345(3)
C4 N2 1.408(2)
C4 S1 1.7191(18)
C5 C6 1.418(3)
C5 H5 0.937(18)
C6 C7 1.345(3)
C6 H6 0.923(19)
C7 N3 1.408(2)
C7 S1 1.7230(18)
C8 C9 1.342(3)
C8 N3 1.383(2)
C8 H8 0.922(18)
C9 N4 1.375(3)
C9 H9 0.950(19)
C10 N4 1.306(2)
C10 N3 1.362(2)
C10 H10 0.964(18)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 15380358
