Crystal structure of catena-poly[(μ2-3,3′-thiodipropionato-κ2 O:O′)-(bipyridine-κ2 N,N′)copper(II)] C16H16CuN2O4S
Li, Yusheng; Lan, Dawei; Zeitschrift für Kristallographie - New Crystal Structures 233 (2018) 987–988; doi:10.1515/ncrs-2018-0065

data_8106372
_publ_section_title
;
 Crystal structure of catena-poly[(\m2-3,3&#x2032;-thiodipropionato-\k2
 O:O&#x2032;)-(bipyridine-\k2 N,N&#x2032;)copper(II)] C16H16CuN2O4S
;
_journal_issue                   6
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              987
_journal_page_last               988
_journal_paper_doi               10.1515/ncrs-2018-0065
_journal_volume                  233
_journal_year                    2018
_chemical_formula_sum            'C16 H16 Cu N2 O4 S'
_chemical_formula_weight         395.91
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 97.154(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.0742(14)
_cell_length_b                   15.843(2)
_cell_length_c                   10.3745(15)
_cell_measurement_reflns_used    2710
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      24.846
_cell_measurement_theta_min      2.409
_cell_volume                     1642.9(4)
_computing_cell_refinement       'SAINT [7]'
_computing_data_collection       'SMART [7]'
_computing_data_reduction        SAINT[7]
_computing_molecular_graphics    'SHELXL-2015 [8]'
_computing_structure_refinement  'SHELXL-2015 [8]'
_computing_structure_solution    'SHELXL-2015 [8]'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0429
_diffrn_reflns_av_unetI/netI     0.0545
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10083
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.494
_diffrn_reflns_theta_min         2.037
_exptl_absorpt_coefficient_mu    1.479
_exptl_crystal_density_diffrn    1.601
_exptl_crystal_description       block
_exptl_crystal_F_000             812
_refine_diff_density_max         0.329
_refine_diff_density_min         -0.366
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         3738
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0335
_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/[\s^2^(Fo^2^)+(0.0180P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0614
_refine_ls_wR_factor_ref         0.0666
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2609
_reflns_number_total             3738
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2018-0065_suppl.cif
_cod_data_source_block           123
_cod_original_cell_volume        1643.0(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8106372
_shelx_res_checksum              78484
_shelx_hkl_checksum              35685