Crystal structure of bis(μ2-1-(4-chlorophenyl)-3-phenyl-4-thenoyl-1H-pyrazol-5-olato-κ3 O,O′:O′)-bis-(1-(4-chlorophenyl)-3-phenyl-4-thenoyl-1H-pyrazol-5-olato-κ2 O,O)-bis(ethyl acetate-κO)dicadmium(II), C88H64Cl4N8O12S4Cd2
Ding, Yong-Jie; Zhao, Chun-Xiang; Hu, Si-Shi; Wang, Peng-Hui; Ye, Chen-Cheng; Jia, Hua-Li; Chen, Guang-Ying; Zeitschrift für Kristallographie - New Crystal Structures 234 (2019) 477–479; doi:10.1515/ncrs-2018-0482

data_8105754
_publ_section_title
;
 Crystal structure of
 bis(\m2-1-(4-chlorophenyl)-3-phenyl-4-thenoyl-1H-pyrazol-5-olato-\k3
 O,O&#x2032;:O&#x2032;)-bis-(1-(4-chlorophenyl)-3-phenyl-4-thenoyl-1H-pyrazol-5-olato-\k2
 O,O)-bis(ethyl acetate-\kO)dicadmium(II), C88H64Cl4N8O12S4Cd2
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              477
_journal_page_last               479
_journal_paper_doi               10.1515/ncrs-2018-0482
_journal_volume                  234
_journal_year                    2019
_chemical_formula_moiety         'C88 H64 Cd2 Cl4 N8 O12 S4'
_chemical_formula_sum            'C88 H64 Cd2 Cl4 N8 O12 S4'
_chemical_formula_weight         1920.33
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 101.8630(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.5247(6)
_cell_length_b                   15.3257(7)
_cell_length_c                   20.6985(8)
_cell_measurement_reflns_used    7562
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.28
_cell_measurement_theta_min      3.07
_cell_volume                     4198.7(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0886
_diffrn_reflns_av_sigmaI/netI    0.0687
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            33670
_diffrn_reflns_theta_full        25.39
_diffrn_reflns_theta_max         25.39
_diffrn_reflns_theta_min         3.07
_exptl_absorpt_coefficient_mu    0.800
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1944.0
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.619
_refine_diff_density_min         -0.598
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     534
_refine_ls_number_reflns         7740
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0952
_refine_ls_R_factor_gt           0.0484
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0289P)^2^+5.8288P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0831
_refine_ls_wR_factor_ref         0.0967
_reflns_number_gt                5090
_reflns_number_total             7740
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            suppl_ncrs-2018-0482_suppl.cif
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8105754