Dibromido(6,6'-dimethyl-2,2'-bipyridine-κ^2^<i>N</i>,<i>N</i>')cobalt(II)
Shirvan, Sadif A.; Haydari Dezfuli, Sara; Khazali, Fereydoon; Aghajeri, Manouchehr; Borsalani, Ali; Acta Crystallographica Section E 68 (2012) m1363–; doi:10.1107/S1600536812041980

data_2236741
_publ_section_title
;
 Dibromido(6,6'-dimethyl-2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')cobalt(II)
;
_journal_coeditor_code           XU5630
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1363
_journal_paper_doi               10.1107/S1600536812041980
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Co Br2 (C12 H12 N2)]'
_chemical_formula_moiety         'C12 H12 Br2 Co1 N2'
_chemical_formula_sum            'C12 H12 Br2 Co N2'
_chemical_formula_weight         402.97
_chemical_name_systematic
;
Dibromido(6,6'-dimethyl-2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')cobalt(II)
;
_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                 95.779(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.6550(6)
_cell_length_b                   10.2577(9)
_cell_length_c                   18.0030(16)
_cell_measurement_reflns_used    7259
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      2.27
_cell_volume                     1406.5(2)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       \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  0.0677
_diffrn_reflns_av_sigmaI/netI    0.0689
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            7259
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.27
_exptl_absorpt_coefficient_mu    6.881
_exptl_absorpt_correction_T_max  0.3021
_exptl_absorpt_correction_T_min  0.1487
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.903
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             780
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.510
_refine_diff_density_min         -0.559
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.950
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         2766
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.950
_refine_ls_R_factor_all          0.0879
_refine_ls_R_factor_gt           0.0451
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0371P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0807
_refine_ls_wR_factor_ref         0.0894
_reflns_number_gt                1753
_reflns_number_total             2766
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu5630.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C12 H12 Br2 Co1 N2'
_cod_database_code               2236741
_cod_database_fobs_code          2236741