(4-Aza-1-azoniabicyclo[2.2.2]octane-κ<i>N</i>^4^)trichloridocobalt(II)
Zhou, Qinqin; Zhu, Bo-Han; Acta Crystallographica Section E 68 (2012) m675–; doi:10.1107/S1600536812017199

data_2234567
_publ_section_title
;
 (4-Aza-1-azoniabicyclo[2.2.2]octane-\k<i>N</i>^4^)trichloridocobalt(II)
;
_journal_coeditor_code           CV5276
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m675
_journal_paper_doi               10.1107/S1600536812017199
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Co Cl3 (C6 H13 N2)]'
_chemical_formula_moiety         'C6 H13 Cl3 Co N2'
_chemical_formula_sum            'C6 H13 Cl3 Co N2'
_chemical_formula_weight         278.46
_chemical_name_systematic
;
(4-Aza-1-azoniabicyclo[2.2.2]octane-\k<i>N</i>^4^)trichloridocobalt(II)
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 116.96(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.6873(13)
_cell_length_b                   12.433(3)
_cell_length_c                   6.9298(14)
_cell_measurement_reflns_used    1860
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.28
_cell_volume                     513.5(2)
_computing_cell_refinement       'CrystalClear (Rigaku, 2005)'
_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku SCXmini'
_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  0.0289
_diffrn_reflns_av_sigmaI/netI    0.0415
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            5285
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.28
_exptl_absorpt_coefficient_mu    2.399
_exptl_absorpt_correction_T_max  0.511
_exptl_absorpt_correction_T_min  0.438
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2005)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.801
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             282
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.289
_refine_diff_density_min         -0.329
_refine_ls_abs_structure_details 'Flack (1983), 1103 Friedel pairs'
_refine_ls_abs_structure_Flack   0.032(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     113
_refine_ls_number_reflns         2343
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0250
_refine_ls_R_factor_gt           0.0238
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0178P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0531
_refine_ls_wR_factor_ref         0.0537
_reflns_number_gt                2263
_reflns_number_total             2343
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            cv5276.cif
_cod_data_source_block           I
_cod_original_cell_volume        513.6(2)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2234567
_cod_database_fobs_code          2234567