<i>N</i>,<i>N</i>'-Dimethyl-1,4-diazoniabicyclo[2.2.2]octane tetrachlorocobaltate(II)
Qu, Yang; Sun, Xian-Ming; Acta Crystallographica Section E 61 (2005) m2121–m2123; doi:10.1107/S160053680503045X

data_2207047
_publ_section_title
;
 <i>N</i>,<i>N</i>'-Dimethyl-1,4-diazoniabicyclo[2.2.2]octane
 tetrachlorocobaltate(II)
;
_journal_coeditor_code           OM6260
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2121
_journal_page_last               m2123
_journal_paper_doi               10.1107/S160053680503045X
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '(C8 H18 N2) [Co1 Cl4]'
_chemical_formula_moiety         'C8 H18 N2 2+, Cl4 Co 2-'
_chemical_formula_sum            'C8 H18 Cl4 Co N2'
_chemical_formula_weight         342.97
_chemical_name_systematic
;
N,N'-Dimethyl-1,4-diazoniabicyclo[2.2.2]octane tetrachlorocobaltate(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            16
_cell_length_a                   19.5053(16)
_cell_length_b                   14.0326(12)
_cell_length_c                   20.2636(17)
_cell_measurement_reflns_used    2000
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      29.3
_cell_measurement_theta_min      3.02
_cell_volume                     5546.4(8)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0420
_diffrn_reflns_av_sigmaI/netI    0.0317
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            26656
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.79
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.980
_exptl_absorpt_correction_T_max  0.644
_exptl_absorpt_correction_T_min  0.486
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.643
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2800
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.310
_exptl_crystal_size_min          0.226
_refine_diff_density_max         0.451
_refine_diff_density_min         -0.296
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         4894
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0351
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0424P)^2^+2.3343P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0819
_refine_ls_wR_factor_ref         0.0884
_reflns_number_gt                3928
_reflns_number_total             4894
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om6260.cif
_cod_data_source_block           I
_cod_database_code               2207047
_cod_database_fobs_code          2207047