Tris[4-bromo-2-(methyliminomethyl)phenolato-κ^2^<i>N</i>,<i>O</i>]cobalt(III)
Huang, Qiu-Ping; Zhang, Chun-Lian; Zhao, Ru-Xia; Yang, Li; Jiang, Xi-Fu; Acta Crystallographica Section E 69 (2013) m601–; doi:10.1107/S1600536813027591

data_2238764
_publ_section_title
;
 Tris[4-bromo-2-(methyliminomethyl)phenolato-\k^2^<i>N</i>,<i>O</i>]cobalt(III)
;
_journal_coeditor_code           LH5657
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m601
_journal_paper_doi               10.1107/S1600536813027591
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Co (C8 H7 Br N O)3]'
_chemical_formula_moiety         'C24 H21 Br3 Co N3 O3'
_chemical_formula_sum            'C24 H21 Br3 Co N3 O3'
_chemical_formula_weight         698.10
_chemical_name_systematic
;
Tris[4-bromo-2-(methyliminomethyl)phenolato-\k^2^<i>N</i>,<i>O</i>]cobalt(III)
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.1086(6)
_cell_length_b                   15.0188(4)
_cell_length_c                   19.9578(7)
_cell_measurement_reflns_used    4287
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.0852
_cell_measurement_theta_min      2.8924
_cell_volume                     5128.2(3)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'SMART (Bruker 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics
'SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean no
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       '\w 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  0.0333
_diffrn_reflns_av_sigmaI/netI    0.0431
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            15312
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         2.90
_diffrn_standards_decay_%        no
_diffrn_standards_interval_count no
_diffrn_standards_interval_time  no
_diffrn_standards_number         no
_exptl_absorpt_coefficient_mu    5.375
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.28217
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.808
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2736
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.822
_refine_diff_density_min         -0.746
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         4558
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0740
_refine_ls_R_factor_gt           0.0406
_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^)+(0.0300P)^2^+7.4066P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0769
_refine_ls_wR_factor_ref         0.0894
_reflns_number_gt                3104
_reflns_number_total             4558
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5657.cif
_cod_data_source_block           I
_cod_database_code               2238764