Bis[4-benzoyl-5-methyl-2-phenyl-2<i>H</i>-pyrazol-3(4<i>H</i>)-onato-κ^2^<i>O</i>,<i>O</i>']bis(<i>N</i>,<i>N</i>-dimethylformamide-κ<i>O</i>)cadmium(II)
Xiao-Ping Shen; Ai-Hua Yuan; Acta Crystallographica Section E 61 (2005) m1714–m1716; doi:10.1107/S1600536805024360

data_2206789
_publ_section_title
Bis[4-benzoyl-5-methyl-2-phenyl-2<i>H</i>-pyrazol-3(4<i>H</i>)-onato-\k^2^<i>O</i>,<i>O</i>']bis(<i>N</i>,<i>N</i>-dimethylformamide-\k<i>O</i>)cadmium(II)
_journal_coeditor_code           SJ6124
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1714
_journal_page_last               m1716
_journal_paper_doi               10.1107/S1600536805024360
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Cd (C17 H13 N2 O2)2 (C3 H7 N O)2]'
_chemical_formula_moiety         'C40 H40 Cd N6 O6'
_chemical_formula_sum            'C40 H40 Cd N6 O6'
_chemical_formula_weight         813.18
_chemical_name_systematic
;
Bis[4-benzoyl-5-methyl-2-phenyl-2H-pyrazol-3(4H)-onato-
\k^2^O,O']bis(N,N-dimethylformamide-\kO)cadmium(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.981(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.4835(19)
_cell_length_b                   9.4768(18)
_cell_length_c                   18.660(4)
_cell_measurement_reflns_used    6769
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      3.0631
_cell_volume                     1853.6(6)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku, 2000)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'SHELXTL (Bruker 1998)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       \w
_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  0.0466
_diffrn_reflns_av_sigmaI/netI    0.0368
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            20261
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.06
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.645
_exptl_absorpt_correction_T_max  0.883
_exptl_absorpt_correction_T_min  0.838
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             836
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.322
_refine_diff_density_min         -0.351
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         4248
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0744
_refine_ls_R_factor_gt           0.0627
_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^)+(0.012P)^2^+9.086P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1055
_refine_ls_wR_factor_ref         0.1101
_reflns_number_gt                3899
_reflns_number_total             4248
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj6124.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2206789
_cod_database_fobs_code          2206789