Bis{2,4-dibromo-6-[(<i>E</i>)-(4-fluorobenzyl)iminomethyl]phenolato-κ^2^<i>N</i>,<i>O</i>}cobalt(II)
Yu, Hong; Chen, Zhu-Jun; Jin, Yue-Bao; Chang, Yong-Kang; Lei, Ke-Wei; Acta Crystallographica Section E 68 (2012) m1423–; doi:10.1107/S1600536812043929

data_2236276
_publ_section_title
;
 Bis{2,4-dibromo-6-[(<i>E</i>)-(4-fluorobenzyl)iminomethyl]phenolato-\k^2^<i>N</i>,<i>O</i>}cobalt(II)
;
_journal_coeditor_code           HB6941
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1423
_journal_paper_doi               10.1107/S1600536812043929
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Co (C14 H9 Br2 F N O)2]'
_chemical_formula_moiety         'C28 H18 Br4 Co F2 N2 O2'
_chemical_formula_sum            'C28 H18 Br4 Co F2 N2 O2'
_chemical_formula_weight         830.97
_chemical_name_systematic
;
Bis{2,4-dibromo-6-[(<i>E</i>)-(4-fluorobenzyl)iminomethyl]phenolato-
\k^2^<i>N</i>,<i>O</i>}cobalt(II)
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 133.608(17)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.6921(14)
_cell_length_b                   9.7598(3)
_cell_length_c                   13.1195(13)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.370
_cell_measurement_theta_min      2.82
_cell_volume                     1362.2(4)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID 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  0.0351
_diffrn_reflns_av_sigmaI/netI    0.0512
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5582
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.82
_exptl_absorpt_coefficient_mu    6.541
_exptl_absorpt_correction_T_max  0.456
_exptl_absorpt_correction_T_min  0.210
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.026
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             802
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.444
_refine_diff_density_min         -0.459
_refine_ls_abs_structure_details 'Flack (1983), 961 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.012(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     177
_refine_ls_number_reflns         2437
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0374
_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^)+(0.0352P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0749
_refine_ls_wR_factor_ref         0.0787
_reflns_number_gt                2161
_reflns_number_total             2437
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6941.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               2236276
_cod_database_fobs_code          2236276