Diaquabis(2-bromobenzoato-κ<i>O</i>)bis(<i>N</i>,<i>N</i>-diethylnicotinamide-κ<i>N</i>^1^)cobalt(II)
Hökelek, Tuncer; Saka, Güner; Tercan, Barış; Öztürkkan, Füreya Elif; Necefoğlu, Hacali; Acta Crystallographica Section E 66 (2010) m1132–m1133; doi:10.1107/S1600536810032630

data_2227644
_publ_section_title
;
 Diaquabis(2-bromobenzoato-\k<i>O</i>)bis(<i>N</i>,<i>N</i>-diethylnicotinamide-\k<i>N</i>^1^)cobalt(II)
;
_journal_coeditor_code           IM2218
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1132
_journal_page_last               m1133
_journal_paper_doi               10.1107/S1600536810032630
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Co (C7 H4 Br O2)2 (C10 H14 N2 O)2 (H2 O)2]'
_chemical_formula_moiety         'C34 H40 Br2 Co N4 O8'
_chemical_formula_sum            'C34 H40 Br2 Co N4 O8'
_chemical_formula_weight         851.43
_chemical_name_systematic
;
Diaquabis(2-bromobenzoato-\k<i>O</i>)bis(<i>N</i>,<i>N</i>-
diethylnicotinamide-\k<i>N</i>^1^)cobalt(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 114.3110(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.0106(2)
_cell_length_b                   10.3513(2)
_cell_length_c                   14.9580(3)
_cell_measurement_reflns_used    6465
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.26
_cell_measurement_theta_min      2.47
_cell_volume                     1835.86(6)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 1997) and PLATON (Spek, 2009)'
_computing_publication_material
'WinGX (Farrugia, 1999) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type
'Bruker Kappa APEXII CCD area-detector diffractometer'
_diffrn_measurement_method       '\f and \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  0.0290
_diffrn_reflns_av_sigmaI/netI    0.0333
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16787
_diffrn_reflns_theta_full        28.43
_diffrn_reflns_theta_max         28.43
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    2.698
_exptl_absorpt_correction_T_max  0.5758
_exptl_absorpt_correction_T_min  0.4885
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             866
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.599
_refine_diff_density_min         -0.323
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     233
_refine_ls_number_reflns         4528
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0408
_refine_ls_R_factor_gt           0.0281
_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^)+(0.0277P)^2^+0.7345P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0606
_refine_ls_wR_factor_ref         0.0644
_reflns_number_gt                3700
_reflns_number_total             4528
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            im2218.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2227644
_cod_database_fobs_code          2227644