Bis(2,2'-bipyridyl-κ^2^<i>N</i>,<i>N</i>')(carbonato-κ^2^<i>O</i>,<i>O</i>')cobalt(III) bromide trihydrate
Ma, Peng-Tao; Wang, Yu-Xia; Zhang, Guo-Qian; Li, Ming-Xue; Acta Crystallographica Section E 64 (2008) m14–m14; doi:10.1107/S1600536807062551

data_2216870
_publ_section_title
;Bis(2,2'-bipyridyl-\k^2^<i>N</i>,<i>N</i>')(carbonato-\k^2^<i>O</i>,<i>O</i>')cobalt(III)
 bromide trihydrate
;
_journal_coeditor_code           AT2506
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m14
_journal_page_last               m14
_journal_paper_doi               10.1107/S1600536807062551
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Co (C O3) (C10 H8 N2)2] Br, 3H2 O'
_chemical_formula_moiety         'C21 H16 Co N4 O3 +, Br -, 3(H2 O1)'
_chemical_formula_sum            'C21 H22 Br Co N4 O6'
_chemical_formula_weight         565.27
_chemical_name_systematic
;
Bis(2,2'-bipyridyl-\k^2^<i>N</i>,<i>N</i>')(carbonato-
\k^2^O,<i>O</i>')cobalt(III) bromide trihydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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           SHELXL-97
_cell_angle_alpha                92.0540(10)
_cell_angle_beta                 102.3150(10)
_cell_angle_gamma                91.4480(10)
_cell_formula_units_Z            2
_cell_length_a                   9.12810(10)
_cell_length_b                   9.6652(2)
_cell_length_c                   13.0732(2)
_cell_measurement_reflns_used    9295
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.73
_cell_measurement_theta_min      2.59
_cell_volume                     1125.48(3)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics    'SHELXTL (Bruker, 2001)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_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  0.0199
_diffrn_reflns_av_sigmaI/netI    0.0190
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14734
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.11
_exptl_absorpt_coefficient_mu    2.584
_exptl_absorpt_correction_T_max  0.8008
_exptl_absorpt_correction_T_min  0.6535
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.668
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             572
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.311
_refine_diff_density_min         -0.565
_refine_ls_extinction_coef       0.0160(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     323
_refine_ls_number_reflns         4411
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0316
_refine_ls_R_factor_gt           0.0278
_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^)+(0.0499P)^2^+0.4188P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0819
_refine_ls_wR_factor_ref         0.0837
_reflns_number_gt                4000
_reflns_number_total             4411
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2506.cif
_cod_data_source_block           I
_cod_database_code               2216870
_cod_database_fobs_code          2216870