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#$Date: 2022-03-22 11:09:49 +0200 (Tue, 22 Mar 2022) $
#$Revision: 273888 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/48/8104825.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_8104825
loop_
_publ_author_name
'Zhao, Han-Lin'
'Jiang, Jin-Ke'
'Chu, Yu-Tong'
'Li, Gang-Mei'
'Li, Xi-Xi'
'Jin, Xin'
_publ_section_title
;
 Crystal structure of
 poly[diammine-bis(\m4-4-hydroxypyridine-3-sulfonato-\k5 N:O,
 O&#x2032;:O&#x2032;&#x2032;:O&#x2032;&#x2032;)(\m2-pyrazinyl-\k2
 N:N′)tetrasilver(I)], C7H8Ag2N3O4S
;
_journal_issue                   2
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              341
_journal_page_last               342
_journal_paper_doi               10.1515/ncrs-2020-0537
_journal_volume                  236
_journal_year                    2021
_chemical_formula_moiety         'C7 H8 Ag2 N3 O4 S'
_chemical_formula_sum            'C7 H8 Ag2 N3 O4 S'
_chemical_formula_weight         445.96
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                112.877(4)
_cell_angle_beta                 90.054(4)
_cell_angle_gamma                102.568(4)
_cell_formula_units_Z            2
_cell_length_a                   7.3758(3)
_cell_length_b                   8.7361(4)
_cell_length_c                   9.2906(4)
_cell_measurement_reflns_used    4030
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.4960
_cell_measurement_theta_min      5.0600
_cell_volume                     535.90(4)
_computing_cell_refinement       'CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.886
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa dual offset/far'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_av_unetI/netI     0.0298
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.886
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8872
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.886
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         29.713
_diffrn_reflns_theta_min         5.033
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    3.854
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.45903
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.7e (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.764
_exptl_crystal_description       block
_exptl_crystal_F_000             426
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.462
_refine_diff_density_min         -0.635
_refine_diff_density_rms         0.109
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         2695
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0319
_refine_ls_R_factor_gt           0.0235
_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)+(0.0275P)²+0.1797P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0571
_refine_ls_wR_factor_ref         0.0600
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2260
_reflns_number_total             2695
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_j_ncrs-2020-0537_suppl.cif
_cod_data_source_block           shelx
_cod_database_code               8104825
_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.
;
_shelx_estimated_absorpt_t_min   0.634
_shelx_estimated_absorpt_t_max   0.861
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
C1 C 0.2194(4) 0.4187(3) 0.3758(3) 0.0254(5) Uani 1 1 d . . . . .
H1 H 0.264188 0.456009 0.480280 0.030 Uiso 1 1 calc R U . . .
C2 C 0.2511(4) 0.2662(3) 0.2701(3) 0.0212(5) Uani 1 1 d . . . . .
C3 C 0.1897(4) 0.2048(3) 0.1070(3) 0.0220(5) Uani 1 1 d . . . . .
C4 C 0.0816(4) 0.3060(3) 0.0730(3) 0.0249(5) Uani 1 1 d . . . . .
H4 H 0.026056 0.269344 -0.028346 0.030 Uiso 1 1 calc R U . . .
C5 C 0.0575(4) 0.4554(3) 0.1858(3) 0.0277(6) Uani 1 1 d . . . . .
H5 H -0.010949 0.518109 0.156554 0.033 Uiso 1 1 calc R U . . .
C6 C 0.4810(4) -0.3674(3) 0.1289(3) 0.0240(5) Uani 1 1 d . . . . .
H6 H 0.469433 -0.276960 0.220765 0.029 Uiso 1 1 calc R U . . .
C7 C 0.4342(4) -0.5087(3) -0.1382(3) 0.0262(5) Uani 1 1 d . . . . .
H7 H 0.389562 -0.518549 -0.235817 0.031 Uiso 1 1 calc R U . . .
Ag1 Ag 0.13936(3) 0.76905(3) 0.50352(3) 0.03312(8) Uani 1 1 d . . . . .
Ag2 Ag 0.33162(4) -0.14823(3) -0.01735(3) 0.04248(9) Uani 1 1 d . . . . .
N1 N 0.1272(3) 0.5168(3) 0.3364(3) 0.0280(5) Uani 1 1 d . . . . .
N2 N 0.4157(3) -0.3752(3) -0.0089(3) 0.0234(4) Uani 1 1 d . . . . .
N3 N 0.1344(4) 1.0212(3) 0.6615(3) 0.0307(5) Uani 1 1 d . . . . .
H3A H 0.163851 1.034211 0.754794 0.046 Uiso 1 1 d R U . . .
H3B H 0.023312 1.033832 0.662323 0.046 Uiso 1 1 d R U . . .
H3C H 0.207193 1.105651 0.648564 0.046 Uiso 1 1 d R U . . .
O1 O 0.3915(3) 0.2411(3) 0.5126(2) 0.0360(5) Uani 1 1 d . . . . .
O2 O 0.5642(3) 0.1831(4) 0.2850(3) 0.0440(6) Uani 1 1 d . . . . .
O3 O 0.2788(3) -0.0208(3) 0.2821(3) 0.0377(5) Uani 1 1 d . . . . .
O4 O 0.2271(3) 0.0758(2) -0.0033(2) 0.0298(4) Uani 1 1 d . . . . .
S1 S 0.38147(10) 0.15875(9) 0.34321(7) 0.02478(14) Uani 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'
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 C1 C2 124.0(3) . .
N1 C1 H1 118.0 . .
C2 C1 H1 118.0 . .
C1 C2 C3 120.4(2) . .
C1 C2 S1 117.4(2) . .
C3 C2 S1 122.08(18) . .
O4 C3 C4 120.6(2) . .
O4 C3 C2 126.0(2) . .
C4 C3 C2 113.4(2) . .
C5 C4 C3 121.7(2) . .
C5 C4 H4 119.2 . .
C3 C4 H4 119.2 . .
N1 C5 C4 123.7(3) . .
N1 C5 H5 118.1 . .
C4 C5 H5 118.1 . .
N2 C6 C7 121.6(2) . 2_645
N2 C6 H6 119.2 . .
C7 C6 H6 119.2 2_645 .
N2 C7 C6 121.3(3) . 2_645
N2 C7 H7 119.4 . .
C6 C7 H7 119.4 2_645 .
N3 Ag1 N1 175.93(9) . .
O4 Ag2 N2 173.22(8) . .
O4 Ag2 O2 89.86(8) . 2_655
N2 Ag2 O2 96.59(8) . 2_655
O4 Ag2 Ag2 71.26(6) . 2_655
N2 Ag2 Ag2 112.87(6) . 2_655
O2 Ag2 Ag2 70.56(6) 2_655 2_655
C5 N1 C1 116.4(2) . .
C5 N1 Ag1 124.51(18) . .
C1 N1 Ag1 118.36(19) . .
C6 N2 C7 117.1(2) . .
C6 N2 Ag2 118.95(17) . .
C7 N2 Ag2 122.97(18) . .
Ag1 N3 H3A 109.5 . .
Ag1 N3 H3B 109.7 . .
H3A N3 H3B 104.5 . .
Ag1 N3 H3C 117.9 . .
H3A N3 H3C 105.5 . .
H3B N3 H3C 108.9 . .
S1 O2 Ag2 133.11(13) . 2_655
C3 O4 Ag2 135.63(18) . .
O1 S1 O2 112.11(14) . .
O1 S1 O3 112.58(14) . .
O2 S1 O3 113.03(15) . .
O1 S1 C2 106.08(12) . .
O2 S1 C2 105.85(13) . .
O3 S1 C2 106.53(12) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.352(4) .
C1 C2 1.382(4) .
C1 H1 0.9300 .
C2 C3 1.432(4) .
C2 S1 1.776(3) .
C3 O4 1.278(3) .
C3 C4 1.428(4) .
C4 C5 1.368(4) .
C4 H4 0.9300 .
C5 N1 1.343(4) .
C5 H5 0.9300 .
C6 N2 1.340(4) .
C6 C7 1.391(4) 2_645
C6 H6 0.9300 .
C7 N2 1.342(3) .
C7 H7 0.9300 .
Ag1 N3 2.128(2) .
Ag1 N1 2.128(2) .
Ag2 O4 2.2140(19) .
Ag2 N2 2.231(2) .
Ag2 O2 2.526(2) 2_655
Ag2 Ag2 3.0873(6) 2_655
N3 H3A 0.8503 .
N3 H3B 0.8500 .
N3 H3C 0.8628 .
O1 S1 1.448(2) .
O2 S1 1.456(2) .
O3 S1 1.465(2) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N3 H3A O4 0.85 2.17 3.015(3) 176.8 1_566 yes
N3 H3B O3 0.85 2.28 3.093(4) 160.9 2_566 yes
N3 H3C O1 0.86 2.30 3.113(4) 156.1 1_565 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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
N1 C1 C2 C3 1.7(4) . . . .
N1 C1 C2 S1 178.0(2) . . . .
C1 C2 C3 O4 172.5(3) . . . .
S1 C2 C3 O4 -3.6(4) . . . .
C1 C2 C3 C4 -5.9(4) . . . .
S1 C2 C3 C4 178.0(2) . . . .
O4 C3 C4 C5 -172.4(3) . . . .
C2 C3 C4 C5 6.1(4) . . . .
C3 C4 C5 N1 -2.0(5) . . . .
C4 C5 N1 C1 -2.6(4) . . . .
C4 C5 N1 Ag1 167.3(2) . . . .
C2 C1 N1 C5 2.8(4) . . . .
C2 C1 N1 Ag1 -167.8(2) . . . .
C7 C6 N2 C7 0.5(4) 2_645 . . .
C7 C6 N2 Ag2 -168.6(2) 2_645 . . .
C6 C7 N2 C6 -0.5(4) 2_645 . . .
C6 C7 N2 Ag2 168.1(2) 2_645 . . .
C4 C3 O4 Ag2 -164.8(2) . . . .
C2 C3 O4 Ag2 16.9(5) . . . .
Ag2 O2 S1 O1 -163.30(17) 2_655 . . .
Ag2 O2 S1 O3 68.2(2) 2_655 . . .
Ag2 O2 S1 C2 -48.1(2) 2_655 . . .
C1 C2 S1 O1 12.7(3) . . . .
C3 C2 S1 O1 -171.1(2) . . . .
C1 C2 S1 O2 -106.6(2) . . . .
C3 C2 S1 O2 69.7(3) . . . .
C1 C2 S1 O3 132.8(2) . . . .
C3 C2 S1 O3 -50.9(3) . . . .
