Bis(2,6-dimethylpyridinium) tetrabromidocobaltate(II)
Ali, Basem Fares; Al-Far, Rawhi H.; Haddad, Salim F.; Acta Crystallographica Section E 64 (2008) m485–m486; doi:10.1107/S160053680800439X

data_2217710
_publ_section_title
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 Bis(2,6-dimethylpyridinium) tetrabromidocobaltate(II)
;
_journal_coeditor_code           AT2543
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m485
_journal_page_last               m486
_journal_paper_doi               10.1107/S160053680800439X
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '(C7 H10 N)2 [Co Br4]'
_chemical_formula_moiety         '2(C7 H10 N +), Br4 Co 2-'
_chemical_formula_sum            'C14 H20 Br4 Co N2'
_chemical_formula_weight         594.89
_chemical_name_common            (2,6-DMPH)2.CoBr4
_chemical_name_systematic
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Bis(2,6-dimethylpyridinium) tetrabromidocobaltate(II)
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.234(2)
_cell_length_b                   9.0691(10)
_cell_length_c                   13.729(2)
_cell_measurement_reflns_used    36
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      16.78
_cell_measurement_theta_min      2.37
_cell_volume                     2145.8(5)
_computing_cell_refinement       'XSCANS (Siemens, 1996)'
_computing_data_collection       'XSCANS (Siemens, 1996)'
_computing_data_reduction        'SHELXTL (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 3
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\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  0.0722
_diffrn_reflns_av_sigmaI/netI    0.1335
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       1
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            2534
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.24
_diffrn_reflns_theta_min         2.36
_diffrn_standards_decay_%        0.01
_diffrn_standards_number         97
_exptl_absorpt_coefficient_mu    8.244
_exptl_absorpt_correction_T_max  0.192
_exptl_absorpt_correction_T_min  0.064
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.842
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             1140
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.546
_refine_diff_density_min         -0.402
_refine_ls_extinction_coef       0.0060(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   0.970
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     97
_refine_ls_number_reflns         1930
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.970
_refine_ls_R_factor_all          0.1598
_refine_ls_R_factor_gt           0.0546
_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^)+(0.0321P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0899
_refine_ls_wR_factor_ref         0.1168
_reflns_number_gt                885
_reflns_number_total             1930
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            at2543.cif
_cod_data_source_block           I
_cod_original_cell_volume        2145.7(5)
_cod_database_code               2217710
_cod_database_fobs_code          2217710