(Carbonato-κ^2^<i>O</i>,<i>O</i>')bis(di-2-pyridylamine-κ^2^<i>N</i>,<i>N</i>')cobalt(III) bromide
Czapik, Agnieszka; Papadopoulos, Christos; Lalia-Kantouri, Maria; Gdaniec, Maria; Acta Crystallographica Section E 67 (2011) m414–m415; doi:10.1107/S1600536811008051

data_2229851
_publ_section_title
;
 (Carbonato-\k^2^<i>O</i>,<i>O</i>')bis(di-2-pyridylamine-\k^2^<i>N</i>,<i>N</i>')cobalt(III)
 bromide
;
_journal_coeditor_code           SU2260
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m414
_journal_page_last               m415
_journal_paper_doi               10.1107/S1600536811008051
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Co (C O3) (C10 H9 N3)2] Br'
_chemical_formula_moiety         'C21 H18 Co N6 O3 +, Br -'
_chemical_formula_sum            'C21 H18 Br Co N6 O3'
_chemical_formula_weight         541.25
_chemical_name_systematic
;(Carbonato-\k^2^<i>O</i>,<i>O</i>')bis(di-2-pyridylamine-
\k^2^<i>N</i>,<i>N</i>')cobalt(III) bromide
;
_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                 105.839(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.9605(3)
_cell_length_b                   7.43220(10)
_cell_length_c                   17.2590(4)
_cell_measurement_reflns_used    8233
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      30.26
_cell_measurement_theta_min      2.98
_cell_volume                     2092.96(7)
_computing_cell_refinement       'CrysAlisPro (Agilent Technologies, 2010)'
_computing_data_collection       'CrysAlisPro (Agilent Technologies, 2010)'
_computing_data_reduction        'CrysAlisPro (Agilent Technologies, 2010)'
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 1997) and Mercury (Macrae <i>et al.</i>,
2006)
;
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      130(2)
_diffrn_detector_area_resol_mean 16.1544
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur E'
_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  0.0642
_diffrn_reflns_av_sigmaI/netI    0.0565
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            29846
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.99
_exptl_absorpt_coefficient_mu    2.767
_exptl_absorpt_correction_T_max  0.874
_exptl_absorpt_correction_T_min  0.710
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Agilent Technologies, 2010)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.718
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.791
_refine_diff_density_min         -0.499
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         4277
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0366
_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^)+(0.0316P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0746
_refine_ls_wR_factor_ref         0.0800
_reflns_number_gt                3386
_reflns_number_total             4277
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su2260.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2229851
_cod_database_fobs_code          2229851