Crystal structure of poly[diaquabis(μ2-4,4′-sulfinyldipyridine-κ2 N,N′)zinc(II)] diperchlorate dihydrate, C20H24N4O14S2Cl2Zn
Qin, Zhao-Xian; Han, Shu-Yan; Liu, Rui-Heng; Zeitschrift für Kristallographie - New Crystal Structures 231 (2016) 793–794; doi:10.1515/ncrs-2015-0270

data_8107008
_publ_section_title
;
 Crystal structure of
 poly[diaquabis(\m2-4,4&#x2032;-sulfinyldipyridine-\k2
 N,N&#x2032;)zinc(II)] diperchlorate dihydrate, C20H24N4O14S2Cl2Zn
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              793
_journal_page_last               794
_journal_paper_doi               10.1515/ncrs-2015-0270
_journal_volume                  231
_journal_year                    2016
_chemical_formula_sum            'C20 H24 Cl2 N4 O14 S2 Zn'
_chemical_formula_weight         744.82
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                90
_cell_angle_beta                 124.945(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.4949(9)
_cell_length_b                   9.9752(3)
_cell_length_c                   16.8927(6)
_cell_measurement_reflns_used    111
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.2
_cell_measurement_theta_min      2.0
_cell_volume                     2830.9(2)
_computing_cell_refinement       'Bruker APEXII SMART'
_computing_data_collection       'Bruker APEXII SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  DIAMOND
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII AREA DETECTOR'
_diffrn_measurement_method       w\scan
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_av_unetI/netI     0.0300
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            20101
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.888
_diffrn_reflns_theta_min         3.138
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    1.280
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.748
_exptl_crystal_description       Block
_exptl_crystal_F_000             1520
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.38
_exptl_transmission_factor_max   0.7050
_exptl_transmission_factor_min   0.6322
_refine_diff_density_max         1.118
_refine_diff_density_min         -0.536
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     232
_refine_ls_number_reflns         3369
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0406
_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/[\s^2^(Fo^2^)+(0.0504P)^2^+5.3991P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1011
_refine_ls_wR_factor_ref         0.1135
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2467
_reflns_number_total             3369
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2015-0270_suppl.cif
_cod_data_source_block           C
_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_sg_symbol_H-M      'C 2/c'
_cod_database_code               8107008
_shelx_estimated_absorpt_t_min   0.6542
_shelx_estimated_absorpt_t_max   0.7631
_shelxl_version_number           2014-3
_shelx_res_checksum              16811
_shelx_hkl_checksum              41509