Tris(2,6-dibenzoyl-4-methylphenolato-κ^2^<i>O</i>^1^,<i>O</i>^2^)cobalt(III)
Gupta, Abhishek K.; Srivastava, Sanjay; Butcher, Ray J.; Acta Crystallographica Section E 70 (2014) m67–m68; doi:10.1107/S1600536814001664

data_2239001
_publ_section_title
;
 Tris(2,6-dibenzoyl-4-methylphenolato-\k^2^<i>O</i>^1^,<i>O</i>^2^)cobalt(III)
;
_journal_coeditor_code           HG5379
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m67
_journal_page_last               m68
_journal_paper_doi               10.1107/S1600536814001664
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Co (C21 H15 O3)3]'
_chemical_formula_moiety         'C63 H45 Co O9'
_chemical_formula_sum            'C63 H45 Co O9'
_chemical_formula_weight         1004.92
_chemical_name_systematic
;
Tris(2,6-dibenzoyl-4-methylphenolato-\k^2^<i>O</i>^1^,<i>O</i>^2^)cobalt(III)
;
_space_group_IT_number           14
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.8922(19)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.2858(3)
_cell_length_b                   17.5442(4)
_cell_length_c                   24.7745(5)
_cell_measurement_reflns_used    9359
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      77.4059
_cell_measurement_theta_min      3.0853
_cell_volume                     4899.1(2)
_computing_cell_refinement       '<i>CrysAlis PRO</i> (Agilent, 2012)'
_computing_data_collection       '<i>CrysAlis PRO</i> (Agilent, 2012)'
_computing_data_reduction        '<i>CrysAlis PRO</i> (Agilent, 2012)'
_computing_molecular_graphics    '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_publication_material  '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Agilent Xcalibur (Ruby, Gemini)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0452
_diffrn_reflns_av_sigmaI/netI    0.0537
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            21885
_diffrn_reflns_theta_full        67.50
_diffrn_reflns_theta_max         77.62
_diffrn_reflns_theta_min         3.57
_exptl_absorpt_coefficient_mu    3.252
_exptl_absorpt_correction_T_max  0.705
_exptl_absorpt_correction_T_min  0.477
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
[CrysAlis PRO (Agilent, 2012), based on expressions derived by Clark &
Reid
(1995)]
;
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2088
_exptl_crystal_size_max          0.4644
_exptl_crystal_size_mid          0.1790
_exptl_crystal_size_min          0.1512
_refine_diff_density_max         0.513
_refine_diff_density_min         -0.619
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     661
_refine_ls_number_reflns         10145
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0553
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0765P)^2^+3.7684P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1440
_refine_ls_wR_factor_ref         0.1535
_reflns_number_gt                9001
_reflns_number_total             10145
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            hg5379sup1.cf
_cod_data_source_block           I
_cod_original_cell_volume        4899.12(19)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2239001
_cod_database_fobs_code          2239001