(1-Butyl-1,4-diazabicyclo[2.2.2]octon-1-ium-κ<i>N</i>^4^)trichloridocobalt(II)
Luachan, Sanchai; Yotnoi, Bunlawee; Prior, Timothy J.; Rujiwatra, Apinpus; Acta Crystallographica Section E 65 (2009) m321–m322; doi:10.1107/S1600536809005893

data_2221137
_publ_section_title
(1-Butyl-1,4-diazabicyclo[2.2.2]octon-1-ium-\k<i>N</i>^4^)trichloridocobalt(II)
_journal_coeditor_code           LH2775
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m321
_journal_page_last               m322
_journal_paper_doi               10.1107/S1600536809005893
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Co (C10 H21 N2) Cl3]'
_chemical_formula_moiety         'C10 H21 Cl3 Co N2'
_chemical_formula_sum            'C10 H21 Cl3 Co N2'
_chemical_formula_weight         334.57
_chemical_name_systematic
;
(1-Butyl-1,4-diazabicyclo[2.2.2]octon-1-ium-\kN^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                 91.683(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.379(2)
_cell_length_b                   12.1090(13)
_cell_length_c                   14.711(4)
_cell_measurement_reflns_used    12848
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      30.70
_cell_measurement_theta_min      1.35
_cell_volume                     1492.0(6)
_computing_cell_refinement       'APEX2 (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'TWINABS (Bruker, 2004)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.938
_diffrn_measurement_device_type  'Bruker D8 with APEXII detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'Daresbury SRS, UK'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.69430
_diffrn_reflns_av_R_equivalents  0.0537
_diffrn_reflns_av_sigmaI/netI    0.0631
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12848
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         30.70
_diffrn_reflns_theta_min         1.35
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.666
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.597
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(TWINABS; Bruker, 2004)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             692
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.645
_refine_diff_density_min         -0.435
_refine_ls_abs_structure_details 'Flack (1983), 3980 Friedel pairs'
_refine_ls_abs_structure_Flack   0.064(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         8831
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0446
_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^)+(0.0352P)^2^+0.2945P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0897
_refine_ls_wR_factor_ref         0.0975
_reflns_number_gt                7018
_reflns_number_total             8831
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2775.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2221137
_cod_database_fobs_code          2221137