Crystal structure of catena-poly[aqua(μ6-piperazine-1,4-bisethanesulfonato-κ6 N:N′:O:O′:O′′:O′′′)(μ2-pyrazinyl-κ2 N:N′)disilver(I)sesquihydrate], C12H30Ag2N4O11S2
Jiang, Jin-Ke; Li, Xi-Xi; Wu, Hua; Dong, Xian-Wu; Jiang, Hui; Zeitschrift für Kristallographie - New Crystal Structures 235 (2020) 831–832; doi:10.1515/ncrs-2020-0030

data_8105300
_publ_section_title
;
 Crystal structure of
 catena-poly[aqua(\m6-piperazine-1,4-bisethanesulfonato-\k6
 N:N&#x2032;:O:O&#x2032;:O&#x2032;&#x2032;:O&#x2032;&#x2032;&#x2032;)(\m2-pyrazinyl-\k2
 N:N&#x2032;)disilver(I)sesquihydrate], C12H30Ag2N4O11S2
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              831
_journal_page_last               832
_journal_paper_doi               10.1515/ncrs-2020-0030
_journal_volume                  235
_journal_year                    2020
_chemical_formula_moiety         '2(C6 H12 Ag N2 O4 S), 3(H2 O)'
_chemical_formula_sum            'C12 H30 Ag2 N4 O11 S2'
_chemical_formula_weight         686.26
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_sites_solution_hydrogens   difmap
_cell_angle_alpha                90
_cell_angle_beta                 93.119(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.2643(8)
_cell_length_b                   7.1481(4)
_cell_length_c                   26.2858(16)
_cell_measurement_reflns_used    13356
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29.8930
_cell_measurement_theta_min      5.5390
_cell_volume                     2301.0(2)
_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    SIR2004
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.926
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa dual offset/far'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0212
_diffrn_reflns_av_unetI/netI     0.0104
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.926
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            22891
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.926
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         29.823
_diffrn_reflns_theta_min         4.879
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.943
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77728
_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            coloress
_exptl_crystal_density_diffrn    1.981
_exptl_crystal_description       block
_exptl_crystal_F_000             1376
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.130
_refine_diff_density_max         0.295
_refine_diff_density_min         -0.655
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     201
_refine_ls_number_reflns         3056
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0205
_refine_ls_R_factor_gt           0.0186
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0236P)^2^+2.0488P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0455
_refine_ls_wR_factor_ref         0.0462
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2866
_reflns_number_total             3056
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2020-0030_suppl.cif
_cod_data_source_block           shelx
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_database_code               8105300
_shelx_estimated_absorpt_t_min   0.759
_shelx_estimated_absorpt_t_max   0.786