Crystal structure of tetrakis(μ2-acetato-κ2 O:O′)-bis(2,2′-sulfonyldipyrazine-κ1 N)dicopper(II), C24H24Cu2N8O12S2
Qiang, Hong; Xiao, Guo-Wei; Sun, Xin-Zhan; Zeitschrift für Kristallographie - New Crystal Structures 232 (2017) 269–270; doi:10.1515/ncrs-2016-0234

data_8106506
_publ_section_title
;
 Crystal structure of tetrakis(\m2-acetato-\k2
 O:O&#x2032;)-bis(2,2&#x2032;-sulfonyldipyrazine-\k1 N)dicopper(II),
 C24H24Cu2N8O12S2
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              269
_journal_page_last               270
_journal_paper_doi               10.1515/ncrs-2016-0234
_journal_volume                  232
_journal_year                    2017
_chemical_formula_sum            'C12 H12 Cu N4 O6 S'
_chemical_formula_weight         403.86
_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                 94.608(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.4668(12)
_cell_length_b                   10.1315(12)
_cell_length_c                   14.9315(17)
_cell_measurement_reflns_used    223
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.011
_cell_measurement_theta_min      2.123
_cell_volume                     1578.3(3)
_computing_cell_refinement       '<i>APEX2</i> and <i>SAINT</i> (Bruker 2007)'
_computing_data_collection       '<i>APEX2</i> (Bruker 2007)'
_computing_data_reduction        '<i>SAINT</i> '
_computing_molecular_graphics    'SHELXTL-2013 (Sheldrick, 2013)'
_computing_publication_material
;  
<i>SHELXTL</i> and <i>PLATON</i> (Spek, 2009)
;
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker Smart APEXII CCD area detector'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0200
_diffrn_reflns_av_unetI/netI     0.0190
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13154
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.071
_diffrn_reflns_theta_min         1.952
_exptl_absorpt_coefficient_mu    1.554
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6110
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2007)'
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.700
_exptl_crystal_description       Block
_exptl_crystal_F_000             820
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.32
_exptl_transmission_factor_max   0.7456
_exptl_transmission_factor_min   0.6110
_refine_diff_density_max         0.347
_refine_diff_density_min         -0.433
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         3786
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0318
_refine_ls_R_factor_gt           0.0268
_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^)+(0.0418P)^2^+0.6343P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0765
_refine_ls_wR_factor_ref         0.0796
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3332
_reflns_number_total             3786
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2016-0234_suppl.cif
_cod_data_source_block           complex
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8106506
_shelxl_version_number           2013-4
_shelx_res_checksum              86414
_shelx_hkl_checksum              54158