Diaquabis(4-bromobenzoato-κ<i>O</i>)bis(nicotinamide-κ<i>N</i>^1^)cobalt(II)
Hökelek, Tuncer; Çaylak, Nagihan; Necefoğlu, Hacali; Acta Crystallographica Section E 63 (2007) m1873–m1874; doi:10.1107/S1600536807028358

data_2214455
_publ_section_title
Diaquabis(4-bromobenzoato-\k<i>O</i>)bis(nicotinamide-\k<i>N</i>^1^)cobalt(II)
_journal_coeditor_code           XU2273
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1873
_journal_page_last               m1874
_journal_paper_doi               10.1107/S1600536807028358
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Co (C7 H4 Br O2)2 (C6 H6 N2 O)2 (H2 O)2]'
_chemical_formula_moiety         'C26 H24 Br2 Co N4 O8'
_chemical_formula_sum            'C26 H24 Br2 Co N4 O8'
_chemical_formula_weight         739.22
_chemical_name_systematic
;
Diaquabis(4-bromobenzoato-\kO)bis(nicotinamide-\kN^1^)cobalt(II)
;
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_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                77.920(10)
_cell_angle_beta                 85.650(10)
_cell_angle_gamma                71.65(2)
_cell_formula_units_Z            1
_cell_length_a                   7.62020(10)
_cell_length_b                   9.9593(3)
_cell_length_c                   10.1125(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      22.2
_cell_measurement_theta_min      3.6
_cell_volume                     712.26(9)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type  'Enraf--Nonius TurboCAD-4'
_diffrn_measurement_method       'non-profiled \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  0.022
_diffrn_reflns_av_sigmaI/netI    0.051
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3067
_diffrn_reflns_theta_full        26.3
_diffrn_reflns_theta_max         26.3
_diffrn_reflns_theta_min         3.0
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.463
_exptl_absorpt_correction_T_max  0.595
_exptl_absorpt_correction_T_min  0.446
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.723
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             369
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.93
_refine_diff_density_min         -0.58
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     203
_refine_ls_number_reflns         2895
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.087
_refine_ls_R_factor_gt           0.042
_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^)+(0.0519P)^2^+0.47P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.094
_refine_ls_wR_factor_ref         0.110
_reflns_number_gt                1968
_reflns_number_total             2895
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu2273.cif
_cod_data_source_block           I
_cod_original_cell_volume        712.25(9)
_cod_database_code               2214455
_cod_database_fobs_code          2214455