<i>trans</i>-Bis[<i>N</i>-(4-bromophenyl)salicylaldiminato]cobalt(II)
Elmali, A.; Elerman, Y.; Svoboda, I.; Fuess, H.; Acta Crystallographica Section C 52 (1996) 553–554; doi:10.1107/S0108270195011875

data_2004553
_publ_section_title
;
 <i>trans</i>-Bis[<i>N</i>-(4-bromophenyl)salicylaldiminato]cobalt(II)
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              553
_journal_page_last               554
_journal_paper_doi               10.1107/S0108270195011875
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Co1 (C13 H9 Br1 N1 O1)2]'
_chemical_formula_sum            'C26 H18 Br2 Co N2 O2'
_chemical_formula_weight         609.18
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 95.91(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.839(9)
_cell_length_b                   8.995(5)
_cell_length_c                   11.823(5)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      19.05
_cell_measurement_theta_min      7.26
_cell_volume                     2310.2(19)
_computing_cell_refinement       DIF4
_computing_data_collection       'DIF4 (Stoe & Cie, 1991a)'
_computing_data_reduction        'REDU4 (Stoe & Cie, 1991b)'
_computing_molecular_graphics    'Xtal3.2 (Hall, Flack & Stewart, 1992)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      298(2)
_diffrn_measurement_device       'Stoe-Stadi4 four-circle'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_av_sigmaI/netI    0.0387
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3385
_diffrn_reflns_theta_max         23.02
_diffrn_reflns_theta_min         1.87
_diffrn_standards_decay_%        0.9
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.229
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.59
_exptl_absorpt_correction_type   'empirical via \y scan'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.751
_exptl_crystal_description       prism
_exptl_crystal_F_000             1204
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.366
_refine_diff_density_min         -0.321
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.057
_refine_ls_goodness_of_fit_obs   1.053
_refine_ls_matrix_type           full
_refine_ls_number_parameters     150
_refine_ls_number_reflns         1603
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_restrained_S_obs      1.053
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_obs          0.0334
_refine_ls_shift/esd_max         0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.0420P)^2^ + 3.6412P]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.0924
_refine_ls_wR_factor_obs         0.0783
_reflns_number_observed          1210
_reflns_number_total             1604
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ab1229.cif
_cod_data_source_block           ab1229
_cod_original_cell_volume        2310.2(2)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C26 H18 Br2 Co1 N2 O2'
_cod_database_code               2004553