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#$Date: 2022-04-28 12:31:32 +0300 (Thu, 28 Apr 2022) $
#$Revision: 274749 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/50/8105085.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_8105085
loop_
_publ_author_name
'Jiang, Jin-Ke'
'Xu, Xin-Yue'
'Li, Xi-Xi'
'Du, Jing-Jie'
'Jiang, Hui'
'Dong, Xian-Wu'
_publ_section_title
;
 Crystal structure of
 catena-poly[aqua(μ4-piperazine-1,4-bis(2-hydroxypropanesulfonato-κ8
 O,O′:O′,N:N′,O′′:O′′,O′′′))silver(I)],
 C10H24Ag2N2O10S2
;
_journal_issue                   2
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              289
_journal_page_last               290
_journal_paper_doi               10.1515/ncrs-2019-0610
_journal_volume                  235
_journal_year                    2020
_chemical_formula_moiety         'C10 H24 Ag2 N2 O10 S2'
_chemical_formula_sum            'C10 H24 Ag2 N2 O10 S2'
_chemical_formula_weight         612.17
_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
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                117.888(15)
_cell_angle_beta                 101.740(13)
_cell_angle_gamma                93.026(11)
_cell_formula_units_Z            1
_cell_length_a                   6.9547(9)
_cell_length_b                   8.4684(12)
_cell_length_c                   8.9563(15)
_cell_measurement_reflns_used    2297
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.6800
_cell_measurement_theta_min      5.3850
_cell_volume                     449.75(14)
_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_molecular_graphics    DIAMOND
_computing_publication_material  publCIF
_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 0.990
_diffrn_measured_fraction_theta_max 0.876
_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  0.0553
_diffrn_reflns_av_unetI/netI     0.0541
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.876
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6174
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.876
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         29.813
_diffrn_reflns_theta_min         5.037
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.463
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53892
_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            colourless
_exptl_crystal_density_diffrn    2.260
_exptl_crystal_description       block
_exptl_crystal_F_000             304
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.120
_refine_diff_density_max         1.266
_refine_diff_density_min         -1.021
_refine_diff_density_rms         0.138
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     123
_refine_ls_number_reflns         2258
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0365
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0266P)²+0.7399P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0795
_refine_ls_wR_factor_ref         0.0858
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1846
_reflns_number_total             2258
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_ncrs-2019-0610_suppl.cif
_cod_data_source_block           shelx
_cod_original_cell_volume        449.75(13)
_cod_database_code               8105085
_shelx_shelxl_version_number     2017/1
_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   0.709
_shelx_estimated_absorpt_t_max   0.756
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 0.2790(5) 0.1422(5) 0.4605(4) 0.0269(7) Uani 1 1 d . . . . .
H1 H 0.149678 0.077698 0.380436 0.032 Uiso 1 1 calc R U . . .
H2 H 0.332499 0.066785 0.507980 0.032 Uiso 1 1 calc R U . . .
C2 C 0.2504(5) 0.3184(4) 0.6103(4) 0.0239(6) Uani 1 1 d . . . . .
H3 H 0.375306 0.376693 0.702347 0.029 Uiso 1 1 calc R U . . .
C3 C 0.0892(5) 0.2688(4) 0.6814(4) 0.0259(7) Uani 1 1 d . . . . .
H4 H -0.031559 0.208768 0.587169 0.031 Uiso 1 1 calc R U . . .
H5 H 0.131646 0.182514 0.718458 0.031 Uiso 1 1 calc R U . . .
C4 C 0.2008(5) 0.4916(5) 0.9915(4) 0.0272(7) Uani 1 1 d . . . . .
H6 H 0.322808 0.536993 0.977145 0.033 Uiso 1 1 calc R U . . .
H7 H 0.225409 0.393490 1.016294 0.033 Uiso 1 1 calc R U . . .
C5 C 0.1419(5) 0.6418(5) 1.1424(4) 0.0273(7) Uani 1 1 d . . . . .
H8 H 0.249497 0.687387 1.247776 0.033 Uiso 1 1 calc R U . . .
H9 H 0.120434 0.740797 1.118380 0.033 Uiso 1 1 calc R U . . .
Ag1 Ag -0.00140(5) 0.65550(4) 0.76175(4) 0.04218(12) Uani 1 1 d . . . . .
N1 N 0.0416(4) 0.4230(4) 0.8290(3) 0.0231(5) Uani 1 1 d . . . . .
O1 O 0.4987(5) -0.0031(4) 0.2480(4) 0.0476(8) Uani 1 1 d . . . . .
O2 O 0.3240(4) 0.2243(4) 0.2225(4) 0.0409(7) Uani 1 1 d . . . . .
O1W O 0.1604(4) 0.9530(4) 0.8671(4) 0.0396(6) Uani 1 1 d . . . . .
H1A H 0.270933 0.952296 0.834559 0.059 Uiso 1 1 d R U . . .
H1B H 0.201681 1.009151 0.981200 0.059 Uiso 1 1 d R U . . .
O3 O 0.6039(4) 0.3107(4) 0.4697(4) 0.0443(7) Uani 1 1 d . . . . .
O4 O 0.1815(4) 0.4387(3) 0.5520(3) 0.0317(5) Uani 1 1 d . . . . .
S1 S 0.43913(13) 0.17156(11) 0.34130(11) 0.02623(18) Uani 1 1 d . . . . .
H10 H 0.297(12) 0.513(12) 0.579(11) 0.12(3) 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'
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
C2 C1 S1 114.5(2) . .
C2 C1 H1 108.6 . .
S1 C1 H1 108.6 . .
C2 C1 H2 108.6 . .
S1 C1 H2 108.6 . .
H1 C1 H2 107.6 . .
O4 C2 C3 107.2(3) . .
O4 C2 C1 111.8(3) . .
C3 C2 C1 107.1(3) . .
O4 C2 H3 110.2 . .
C3 C2 H3 110.2 . .
C1 C2 H3 110.2 . .
N1 C3 C2 115.0(3) . .
N1 C3 H4 108.5 . .
C2 C3 H4 108.5 . .
N1 C3 H5 108.5 . .
C2 C3 H5 108.5 . .
H4 C3 H5 107.5 . .
N1 C4 C5 110.4(3) . .
N1 C4 H6 109.6 . .
C5 C4 H6 109.6 . .
N1 C4 H7 109.6 . .
C5 C4 H7 109.6 . .
H6 C4 H7 108.1 . .
N1 C5 C4 111.3(3) 2_567 .
N1 C5 H8 109.4 2_567 .
C4 C5 H8 109.4 . .
N1 C5 H9 109.4 2_567 .
C4 C5 H9 109.4 . .
H8 C5 H9 108.0 . .
N1 Ag1 O1W 137.01(10) . .
N1 Ag1 O2 117.76(9) . 2_566
O1W Ag1 O2 88.13(10) . 2_566
N1 Ag1 O4 116.60(9) . 2_566
O1W Ag1 O4 102.64(9) . 2_566
O2 Ag1 O4 74.43(9) 2_566 2_566
N1 Ag1 O4 72.68(8) . .
O1W Ag1 O4 107.59(9) . .
O2 Ag1 O4 143.41(10) 2_566 .
O4 Ag1 O4 70.01(10) 2_566 .
C4 N1 C3 111.7(3) . .
C4 N1 C5 107.8(3) . 2_567
C3 N1 C5 107.8(3) . 2_567
C4 N1 Ag1 109.1(2) . .
C3 N1 Ag1 109.02(19) . .
C5 N1 Ag1 111.4(2) 2_567 .
S1 O2 Ag1 127.25(15) . 2_566
Ag1 O1W H1A 111.0 . .
Ag1 O1W H1B 110.3 . .
H1A O1W H1B 103.2 . .
C2 O4 Ag1 124.7(2) . 2_566
C2 O4 Ag1 109.74(18) . .
Ag1 O4 Ag1 109.99(10) 2_566 .
C2 O4 H10 101(6) . .
Ag1 O4 H10 107(5) 2_566 .
Ag1 O4 H10 101(5) . .
O3 S1 O1 112.8(2) . .
O3 S1 O2 112.79(19) . .
O1 S1 O2 111.82(19) . .
O3 S1 C1 105.89(17) . .
O1 S1 C1 105.90(16) . .
O2 S1 C1 107.03(17) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.528(4) .
C1 S1 1.774(3) .
C1 H1 0.9700 .
C1 H2 0.9700 .
C2 O4 1.410(4) .
C2 C3 1.527(4) .
C2 H3 0.9800 .
C3 N1 1.474(4) .
C3 H4 0.9700 .
C3 H5 0.9700 .
C4 N1 1.471(4) .
C4 C5 1.511(4) .
C4 H6 0.9700 .
C4 H7 0.9700 .
C5 N1 1.479(4) 2_567
C5 H8 0.9700 .
C5 H9 0.9700 .
Ag1 N1 2.330(3) .
Ag1 O1W 2.356(3) .
Ag1 O2 2.515(3) 2_566
Ag1 O4 2.543(3) 2_566
Ag1 O4 2.551(2) .
O1 S1 1.451(3) .
O2 S1 1.452(3) .
O1W H1A 0.8752 .
O1W H1B 0.8742 .
O3 S1 1.442(3) .
O4 H10 0.91(9) .
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
O1W H1A O1 0.88 2.00 2.857(4) 165.4 2_666 yes
O1W H1B O2 0.87 2.03 2.848(4) 155.5 1_566 yes
O4 H10 O3 0.91(9) 1.87(9) 2.634(4) 140(8) 2_666 yes
