#------------------------------------------------------------------------------
#$Date: 2021-11-16 12:43:30 +0200 (Tue, 16 Nov 2021) $
#$Revision: 270689 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/52/1565261.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_1565261
loop_
_publ_author_name
'Beheshti, Azizolla'
'Panahi, Fatemeh'
'Soleymani-Babadi, Susan'
'Mayer, Peter'
'Lipkowski, Janusz'
'Motamedi, Hossein'
'Samiee, Sepideh'
_publ_section_title
;
 Rational synthesis, structural characterization, theoretical studies,
 antibacterial activity and selective dye absorption of new silver
 coordination polymers generated from a flexible bis (imidazole-2-thione)
 ligand
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119406
_journal_paper_doi               10.1016/j.ica.2019.119406
_journal_volume                  504
_journal_year                    2020
_chemical_formula_moiety         'C13 H20 Ag Br N4 S2'
_chemical_formula_sum            'C13 H20 Ag Br N4 S2'
_chemical_formula_weight         484.23
_chemical_name_common            AB91
_space_group_crystal_system      tetragonal
_space_group_IT_number           77
_space_group_name_Hall           'P 4c'
_space_group_name_H-M_alt        'P 42'
_atom_sites_solution_hydrogens   geom
_audit_author_name               'P. Mayer'
_audit_block_code                Ag_Br_C13H20N4S2_wv045_beheshti
_audit_creation_method           'APEX3 v2017.3-0'
_audit_update_record             06-Mar-18
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.6893(3)
_cell_length_b                   11.6893(3)
_cell_length_c                   12.7617(3)
_cell_measurement_reflns_used    7843
_cell_measurement_temperature    293.(2)
_cell_measurement_theta_max      26.3366
_cell_measurement_theta_min      2.9362
_cell_volume                     1743.76(8)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_collection       'APEX3 v2016.5-0, Bruker AXS (2016)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 833)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293.(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'fixed-chi three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture TXS'
_diffrn_measurement_method       'mix of phi and omega scans'
_diffrn_radiation_monochromator  'focusing mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_av_unetI/netI     0.0283
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            17485
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.369
_diffrn_reflns_theta_min         3.193
_diffrn_source                   'rotating anode (TXS)'
_diffrn_source_current           50
_diffrn_source_power             2.5
_diffrn_source_type              'Bruker TXS'
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    3.685
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_correction_T_min  0.79
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.844
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.446
_refine_diff_density_min         -0.379
_refine_diff_density_rms         0.058
_refine_ls_abs_structure_details
;

Refined as an inversion twin. BASF 0.08.
;
_refine_ls_abs_structure_Flack   0.078(19)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     194
_refine_ls_number_reflns         3554
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0477
_refine_ls_R_factor_gt           0.0310
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0300P)²+1.1380P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0670
_refine_ls_wR_factor_ref         0.0735
_reflns_Friedel_coverage         0.912
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                2782
_reflns_number_total             3554
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ICA-2020-504-119406.cif
_cod_data_source_block           wv045
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the built-in table derived
from the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last
updated on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8738 2021-04-28 16:35:53Z antanas 
;
_cod_original_cell_volume        1743.76(10)
_cod_database_code               1565261
_shelx_estimated_absorpt_t_min   0.709
_shelx_estimated_absorpt_t_max   0.930
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z+1/2'
'y, -x, 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag -0.08371(5) 0.40360(5) 0.50568(8) 0.07323(19) Uani 1 1 d . . . . .
Br1 Br 0.000000 0.500000 0.32435(7) 0.0591(3) Uani 1 2 d S T P . .
Br2 Br 0.000000 0.500000 0.68841(8) 0.0812(4) Uani 1 2 d S T P . .
S1 S -0.0204(2) 0.19446(17) 0.51819(17) 0.0814(6) Uani 1 1 d . . . . .
S2 S 0.70038(17) 0.43394(18) 0.47638(14) 0.0666(5) Uani 1 1 d . . . . .
N1 N -0.0256(4) 0.1576(5) 0.3067(4) 0.0511(13) Uani 1 1 d . . . . .
N2 N 0.1451(5) 0.1711(6) 0.3687(4) 0.0651(16) Uani 1 1 d . . . . .
N3 N 0.6169(4) 0.2890(5) 0.6261(4) 0.0473(12) Uani 1 1 d . . . . .
N4 N 0.6469(4) 0.4598(4) 0.6820(4) 0.0463(12) Uani 1 1 d . . . . .
C1 C 0.0335(6) 0.1735(6) 0.3960(5) 0.0535(16) Uani 1 1 d . . . . .
C2 C 0.0483(6) 0.1400(7) 0.2258(5) 0.0581(18) Uani 1 1 d . . . . .
H2 H 0.028442 0.124943 0.156589 0.070 Uiso 1 1 calc R U . . .
C3 C 0.1529(8) 0.1480(8) 0.2633(6) 0.069(2) Uani 1 1 d . . . . .
H3 H 0.220188 0.139642 0.225162 0.083 Uiso 1 1 calc R U . . .
C4 C -0.1494(7) 0.1606(9) 0.2979(8) 0.083(3) Uani 1 1 d . . . . .
H4A H -0.171390 0.141494 0.227558 0.125 Uiso 1 1 calc R U . . .
H4B H -0.176476 0.236006 0.314588 0.125 Uiso 1 1 calc R U . . .
H4C H -0.182267 0.106396 0.345699 0.125 Uiso 1 1 calc R U . . .
C5 C 0.2417(9) 0.2013(9) 0.4368(8) 0.097(3) Uani 1 1 d . . . . .
H5A H 0.293614 0.250091 0.397769 0.117 Uiso 1 1 calc R U . . .
H5B H 0.213008 0.245347 0.495595 0.117 Uiso 1 1 calc R U . . .
C6 C 0.3040(9) 0.1070(8) 0.4760(9) 0.109(4) Uani 1 1 d . . . . .
H6A H 0.332626 0.062517 0.417416 0.130 Uiso 1 1 calc R U . . .
H6B H 0.252597 0.058423 0.515783 0.130 Uiso 1 1 calc R U . . .
C7 C 0.4051(6) 0.1407(8) 0.5462(7) 0.078(3) Uani 1 1 d . . . . .
H7A H 0.381119 0.203479 0.590777 0.094 Uiso 1 1 calc R U . . .
H7B H 0.423031 0.076446 0.591386 0.094 Uiso 1 1 calc R U . . .
C8 C 0.5130(7) 0.1760(7) 0.4898(7) 0.078(2) Uani 1 1 d . . . . .
H8A H 0.499385 0.248605 0.455191 0.093 Uiso 1 1 calc R U . . .
H8B H 0.529451 0.119853 0.435877 0.093 Uiso 1 1 calc R U . . .
C9 C 0.6172(6) 0.1879(6) 0.5592(6) 0.0626(18) Uani 1 1 d . . . . .
H9A H 0.622772 0.120504 0.603263 0.075 Uiso 1 1 calc R U . . .
H9B H 0.684786 0.190091 0.515205 0.075 Uiso 1 1 calc R U . . .
C10 C 0.6547(5) 0.3946(6) 0.5978(5) 0.0462(15) Uani 1 1 d . . . . .
C11 C 0.5855(5) 0.2904(6) 0.7307(5) 0.0511(16) Uani 1 1 d . . . . .
H11 H 0.556670 0.229429 0.769344 0.061 Uiso 1 1 calc R U . . .
C12 C 0.6048(5) 0.3976(6) 0.7654(5) 0.0516(17) Uani 1 1 d . . . . .
H12 H 0.592200 0.424629 0.832967 0.062 Uiso 1 1 calc R U . . .
C13 C 0.6849(7) 0.5787(6) 0.6868(8) 0.072(2) Uani 1 1 d . . . . .
H13A H 0.682591 0.604795 0.758141 0.108 Uiso 1 1 calc R U . . .
H13B H 0.635353 0.625361 0.644726 0.108 Uiso 1 1 calc R U . . .
H13C H 0.761769 0.584169 0.660809 0.108 Uiso 1 1 calc R U . . .
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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
S1 Ag1 S2 115.08(8) . 1_455
S1 Ag1 Br1 109.91(5) . .
S2 Ag1 Br1 99.78(4) 1_455 .
S1 Ag1 Br2 103.54(6) . .
S2 Ag1 Br2 114.36(5) 1_455 .
Br1 Ag1 Br2 114.56(2) . .
S1 Ag1 Ag1 122.12(6) . 2_565
S2 Ag1 Ag1 122.58(6) 1_455 2_565
Br1 Ag1 Ag1 57.183(19) . 2_565
Br2 Ag1 Ag1 57.382(19) . 2_565
Ag1 Br1 Ag1 65.64(4) . 2_565
Ag1 Br2 Ag1 65.24(4) . 2_565
C1 S1 Ag1 100.8(2) . .
C10 S2 Ag1 97.9(2) . 1_655
C1 N1 C2 109.7(6) . .
C1 N1 C4 125.0(6) . .
C2 N1 C4 125.3(6) . .
C1 N2 C3 108.7(6) . .
C1 N2 C5 125.9(7) . .
C3 N2 C5 125.1(7) . .
C10 N3 C11 109.4(6) . .
C10 N3 C9 125.4(6) . .
C11 N3 C9 125.1(6) . .
C10 N4 C12 110.4(5) . .
C10 N4 C13 124.2(6) . .
C12 N4 C13 125.3(6) . .
N1 C1 N2 106.0(6) . .
N1 C1 S1 127.4(5) . .
N2 C1 S1 126.7(5) . .
C3 C2 N1 107.7(6) . .
C3 C2 H2 126.2 . .
N1 C2 H2 126.2 . .
C2 C3 N2 107.9(7) . .
C2 C3 H3 126.0 . .
N2 C3 H3 126.0 . .
N1 C4 H4A 109.5 . .
N1 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
N1 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
C6 C5 N2 114.7(8) . .
C6 C5 H5A 108.6 . .
N2 C5 H5A 108.6 . .
C6 C5 H5B 108.6 . .
N2 C5 H5B 108.6 . .
H5A C5 H5B 107.6 . .
C5 C6 C7 113.8(8) . .
C5 C6 H6A 108.8 . .
C7 C6 H6A 108.8 . .
C5 C6 H6B 108.8 . .
C7 C6 H6B 108.8 . .
H6A C6 H6B 107.7 . .
C8 C7 C6 115.8(8) . .
C8 C7 H7A 108.3 . .
C6 C7 H7A 108.3 . .
C8 C7 H7B 108.3 . .
C6 C7 H7B 108.3 . .
H7A C7 H7B 107.4 . .
C7 C8 C9 114.7(8) . .
C7 C8 H8A 108.6 . .
C9 C8 H8A 108.6 . .
C7 C8 H8B 108.6 . .
C9 C8 H8B 108.6 . .
H8A C8 H8B 107.6 . .
N3 C9 C8 114.6(6) . .
N3 C9 H9A 108.6 . .
C8 C9 H9A 108.6 . .
N3 C9 H9B 108.6 . .
C8 C9 H9B 108.6 . .
H9A C9 H9B 107.6 . .
N4 C10 N3 106.6(5) . .
N4 C10 S2 127.3(5) . .
N3 C10 S2 126.1(5) . .
C12 C11 N3 106.4(6) . .
C12 C11 H11 126.8 . .
N3 C11 H11 126.8 . .
C11 C12 N4 107.2(6) . .
C11 C12 H12 126.4 . .
N4 C12 H12 126.4 . .
N4 C13 H13A 109.5 . .
N4 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
N4 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 S1 2.559(2) .
Ag1 S2 2.576(2) 1_455
Ag1 Br1 2.7536(12) .
Ag1 Br2 2.7685(14) .
Ag1 Ag1 2.9847(11) 2_565
S1 C1 1.700(7) .
S2 C10 1.703(6) .
N1 C1 1.345(8) .
N1 C2 1.362(9) .
N1 C4 1.452(10) .
N2 C1 1.350(9) .
N2 C3 1.376(9) .
N2 C5 1.469(10) .
N3 C10 1.359(8) .
N3 C11 1.384(8) .
N3 C9 1.458(9) .
N4 C10 1.321(8) .
N4 C12 1.379(8) .
N4 C13 1.460(9) .
C2 C3 1.316(11) .
C2 H2 0.9300 .
C3 H3 0.9300 .
C4 H4A 0.9600 .
C4 H4B 0.9600 .
C4 H4C 0.9600 .
C5 C6 1.413(12) .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C6 C7 1.534(12) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 C8 1.510(12) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 C9 1.512(10) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C11 C12 1.349(10) .
C11 H11 0.9300 .
C12 H12 0.9300 .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C2 N1 C1 N2 2.9(7) . . . .
C4 N1 C1 N2 -176.2(7) . . . .
C2 N1 C1 S1 -177.9(5) . . . .
C4 N1 C1 S1 3.0(10) . . . .
C3 N2 C1 N1 -2.9(8) . . . .
C5 N2 C1 N1 170.4(7) . . . .
C3 N2 C1 S1 177.9(6) . . . .
C5 N2 C1 S1 -8.8(11) . . . .
Ag1 S1 C1 N1 -76.5(6) . . . .
Ag1 S1 C1 N2 102.6(6) . . . .
C1 N1 C2 C3 -1.8(9) . . . .
C4 N1 C2 C3 177.3(8) . . . .
N1 C2 C3 N2 -0.1(10) . . . .
C1 N2 C3 C2 1.9(10) . . . .
C5 N2 C3 C2 -171.5(8) . . . .
C1 N2 C5 C6 104.0(11) . . . .
C3 N2 C5 C6 -83.8(12) . . . .
N2 C5 C6 C7 179.6(8) . . . .
C5 C6 C7 C8 -81.1(11) . . . .
C6 C7 C8 C9 -169.4(7) . . . .
C10 N3 C9 C8 -86.0(8) . . . .
C11 N3 C9 C8 98.8(8) . . . .
C7 C8 C9 N3 -73.6(9) . . . .
C12 N4 C10 N3 0.3(6) . . . .
C13 N4 C10 N3 176.6(6) . . . .
C12 N4 C10 S2 179.2(5) . . . .
C13 N4 C10 S2 -4.5(9) . . . .
C11 N3 C10 N4 -0.1(6) . . . .
C9 N3 C10 N4 -176.0(6) . . . .
C11 N3 C10 S2 -179.0(5) . . . .
C9 N3 C10 S2 5.1(9) . . . .
Ag1 S2 C10 N4 86.0(5) 1_655 . . .
Ag1 S2 C10 N3 -95.3(5) 1_655 . . .
C10 N3 C11 C12 -0.1(7) . . . .
C9 N3 C11 C12 175.7(6) . . . .
N3 C11 C12 N4 0.3(7) . . . .
C10 N4 C12 C11 -0.4(7) . . . .
C13 N4 C12 C11 -176.6(6) . . . .
