Bis[4-bromo-2-(pyridin-2-ylmethyliminomethyl)phenolato-κ^3^<i>N</i>,<i>N</i>',<i>O</i>]cobalt(III) nitrate
Sun, Yu-Xi; Acta Crystallographica Section E 61 (2005) m335–m337; doi:10.1107/S1600536805001182

data_2205157
_publ_section_title
;Bis[4-bromo-2-(pyridin-2-ylmethyliminomethyl)phenolato-\k^3^<i>N</i>,<i>N</i>',<i>O</i>]cobalt(III)
 nitrate
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m335
_journal_page_last               m337
_journal_paper_doi               10.1107/S1600536805001182
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Co (C13 H10 Br N2 O)2] N O3'
_chemical_formula_moiety         'C26 H20 Br2 Co N4 O2 + , N O3 -'
_chemical_formula_sum            'C26 H20 Br2 Co N5 O5'
_chemical_formula_weight         701.22
_chemical_name_systematic
;Bis[4-bromo-2-(pyridin-2-ylmethyliminomethyl)phenolato-\k^3^N,N',O]cobalt(III)
nitrate
;
_space_group_IT_number           86
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4bc'
_symmetry_space_group_name_H-M   'P 42/n :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.6100(10)
_cell_length_b                   17.6100(10)
_cell_length_c                   17.2060(10)
_cell_measurement_reflns_used    6091
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      23.982
_cell_measurement_theta_min      2.313
_cell_volume                     5335.8(5)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2002)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0438
_diffrn_reflns_av_sigmaI/netI    0.0266
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            60680
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.64
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.685
_exptl_absorpt_correction_T_max  0.515
_exptl_absorpt_correction_T_min  0.393
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.746
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             2784
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.782
_refine_diff_density_min         -0.393
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         6123
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0667
_refine_ls_R_factor_gt           0.0392
_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^)+(0.0459P)^2^+4.6927P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0902
_refine_ls_wR_factor_ref         0.1045
_reflns_number_gt                4296
_reflns_number_total             6123
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su6156.cif
_cod_data_source_block           I
_cod_original_cell_volume        5336.0(5)
_cod_original_sg_symbol_H-M      'P 42/n'
_cod_database_code               2205157
_cod_database_fobs_code          2205157