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#$Date: 2023-01-30 12:30:29 +0200 (Mon, 30 Jan 2023) $
#$Revision: 280670 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/66/8106626.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_8106626
loop_
_publ_author_name
'Fan, Hui-Tao'
'Qi, Shu-Guang'
'Liu, Shan-Shan'
'Zhao, Ling'
_publ_section_title
;
 Crystal structure of poly[(μ3-2-(pyrazin-2-ylthio)acetato-κ3
 N:O:S)silver(I)], C6H5AgN2O2S
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              637
_journal_page_last               638
_journal_paper_doi               10.1515/ncrs-2016-0385
_journal_volume                  232
_journal_year                    2017
_chemical_formula_sum            'C6 H5 Ag N2 O2 S'
_chemical_formula_weight         277.05
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 99.255(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.0546(4)
_cell_length_b                   10.7329(5)
_cell_length_c                   6.9044(7)
_cell_measurement_reflns_used    895
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.9890
_cell_measurement_theta_min      3.7920
_cell_volume                     735.39(9)
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_molecular_graphics    'SHELXL-97, xp'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.2312
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '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  0.0363
_diffrn_reflns_av_sigmaI/netI    0.0542
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            2661
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.54
_exptl_absorpt_coefficient_mu    2.974
_exptl_absorpt_correction_T_max  0.6476
_exptl_absorpt_correction_T_min  0.5876
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.502
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.859
_refine_diff_density_min         -0.846
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         1290
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0422
_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)+(0.0426P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0897
_refine_ls_wR_factor_ref         0.0967
_reflns_number_gt                1067
_reflns_number_total             1290
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            suppl_ncrs-2016-0385_suppl.cif
_cod_data_source_block           a
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8106626
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
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 1.07998(5) 0.02959(4) 0.82878(9) 0.0419(2) Uani 1 1 d . . .
S1 S 0.84968(14) -0.00186(14) 0.6007(2) 0.0260(4) Uani 1 1 d . . .
O1 O 0.8937(3) -0.2611(4) 0.6126(6) 0.0326(11) Uani 1 1 d . . .
O2 O 0.6941(4) -0.3273(4) 0.6726(7) 0.0377(11) Uani 1 1 d . . .
N1 N 0.7864(4) 0.3621(4) 0.6046(7) 0.0236(11) Uani 1 1 d . . .
N2 N 0.6381(4) 0.1448(4) 0.6435(7) 0.0260(12) Uani 1 1 d . . .
C3 C 0.8381(5) 0.2502(5) 0.5909(8) 0.0244(14) Uani 1 1 d . . .
H3 H 0.9259 0.2436 0.5653 0.029 Uiso 1 1 calc R . .
C2 C 0.6566(5) 0.3665(6) 0.6347(9) 0.0309(15) Uani 1 1 d . . .
H2 H 0.6150 0.4433 0.6431 0.037 Uiso 1 1 calc R . .
C5 C 0.7238(5) -0.1110(5) 0.6557(9) 0.0251(14) Uani 1 1 d . . .
H5A H 0.7039 -0.0947 0.7862 0.030 Uiso 1 1 calc R . .
H5B H 0.6414 -0.0999 0.5629 0.030 Uiso 1 1 calc R . .
C4 C 0.7665(5) 0.1414(5) 0.6134(9) 0.0240(13) Uani 1 1 d . . .
C6 C 0.7733(5) -0.2448(5) 0.6447(9) 0.0268(14) Uani 1 1 d . . .
C1 C 0.5854(5) 0.2583(5) 0.6531(9) 0.0273(14) Uani 1 1 d . . .
H1 H 0.4963 0.2648 0.6731 0.033 Uiso 1 1 calc R . .
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'
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N1 Ag1 O1 134.45(15) 2_746 2_756
N1 Ag1 S1 117.67(12) 2_746 .
O1 Ag1 S1 107.46(10) 2_756 .
N1 Ag1 Ag1 92.64(12) 2_746 3_757
O1 Ag1 Ag1 97.14(10) 2_756 3_757
S1 Ag1 Ag1 85.16(4) . 3_757
C4 S1 C5 101.6(3) . .
C4 S1 Ag1 103.9(2) . .
C5 S1 Ag1 122.7(2) . .
C6 O1 Ag1 100.9(3) . 2_746
C3 N1 C2 116.4(5) . .
C3 N1 Ag1 120.9(3) . 2_756
C2 N1 Ag1 120.0(4) . 2_756
C1 N2 C4 115.6(5) . .
N1 C3 C4 122.6(5) . .
N1 C3 H3 118.7 . .
C4 C3 H3 118.7 . .
N1 C2 C1 120.7(5) . .
N1 C2 H2 119.6 . .
C1 C2 H2 119.6 . .
C6 C5 S1 110.7(4) . .
C6 C5 H5A 109.5 . .
S1 C5 H5A 109.5 . .
C6 C5 H5B 109.5 . .
S1 C5 H5B 109.5 . .
H5A C5 H5B 108.1 . .
N2 C4 C3 121.5(5) . .
N2 C4 S1 120.5(4) . .
C3 C4 S1 118.0(4) . .
O2 C6 O1 125.9(5) . .
O2 C6 C5 116.5(5) . .
O1 C6 C5 117.6(5) . .
N2 C1 C2 123.2(5) . .
N2 C1 H1 118.4 . .
C2 C1 H1 118.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N1 2.247(4) 2_746
Ag1 O1 2.291(4) 2_756
Ag1 S1 2.6045(15) .
Ag1 Ag1 3.1311(11) 3_757
S1 C4 1.759(6) .
S1 C5 1.809(5) .
O1 C6 1.277(6) .
O1 Ag1 2.291(4) 2_746
O2 C6 1.227(7) .
N1 C3 1.318(7) .
N1 C2 1.354(7) .
N1 Ag1 2.247(4) 2_756
N2 C1 1.335(7) .
N2 C4 1.341(6) .
C3 C4 1.393(7) .
C3 H3 0.9300 .
C2 C1 1.381(8) .
C2 H2 0.9300 .
C5 C6 1.526(8) .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C1 H1 0.9300 .
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
N1 Ag1 S1 C4 171.8(2) 2_746 . . .
O1 Ag1 S1 C4 -14.7(2) 2_756 . . .
Ag1 Ag1 S1 C4 81.3(2) 3_757 . . .
N1 Ag1 S1 C5 57.8(3) 2_746 . . .
O1 Ag1 S1 C5 -128.6(2) 2_756 . . .
Ag1 Ag1 S1 C5 -32.6(2) 3_757 . . .
C2 N1 C3 C4 -2.4(9) . . . .
Ag1 N1 C3 C4 158.7(4) 2_756 . . .
C3 N1 C2 C1 1.1(9) . . . .
Ag1 N1 C2 C1 -160.2(5) 2_756 . . .
C4 S1 C5 C6 177.8(4) . . . .
Ag1 S1 C5 C6 -67.2(5) . . . .
C1 N2 C4 C3 -0.9(8) . . . .
C1 N2 C4 S1 179.2(5) . . . .
N1 C3 C4 N2 2.4(10) . . . .
N1 C3 C4 S1 -177.7(4) . . . .
C5 S1 C4 N2 -4.3(5) . . . .
Ag1 S1 C4 N2 -132.6(4) . . . .
C5 S1 C4 C3 175.9(5) . . . .
Ag1 S1 C4 C3 47.6(5) . . . .
Ag1 O1 C6 O2 -8.4(7) 2_746 . . .
Ag1 O1 C6 C5 169.6(4) 2_746 . . .
S1 C5 C6 O2 -177.5(5) . . . .
S1 C5 C6 O1 4.3(7) . . . .
C4 N2 C1 C2 -0.4(9) . . . .
N1 C2 C1 N2 0.3(10) . . . .
