(1,8-Dinitro-3,6,10,13,16,19-hexaazabicyclo[6.6.6]icosane)cobalt(III) tribromide
Mortensen, Louise K.; Bond, Andrew D.; McKenzie, Christine J.; Acta Crystallographica Section E 61 (2005) m2402–m2404; doi:10.1107/S1600536805034094

data_2207345
_publ_section_title
;
 (1,8-Dinitro-3,6,10,13,16,19-hexaazabicyclo[6.6.6]icosane)cobalt(III)
 tribromide
;
_journal_coeditor_code           SJ6138
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2402
_journal_page_last               m2404
_journal_paper_doi               10.1107/S1600536805034094
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Co (C14 H30 N8 O4)] Br3'
_chemical_formula_moiety         'C14 H30 Co N8 O4 3+, 3Br -'
_chemical_formula_sum            'C14 H30 Br3 Co N8 O4'
_chemical_formula_weight         673.12
_chemical_name_systematic
;
(1,8-Dinitro-3,6,10,13,16,19-hexaazabicyclo[6.6.6]icosane)cobalt(III)
tribromide
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 92.111(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.9928(7)
_cell_length_b                   13.4357(6)
_cell_length_c                   10.7799(4)
_cell_measurement_reflns_used    6123
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      28.18
_cell_measurement_theta_min      2.55
_cell_volume                     2314.75(17)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'APEX2 (Bruker--Nonius, 2004)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 2000)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker--Nonius X8APEX-II CCD'
_diffrn_measurement_method       'Thin-slice \w and \f'
_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  0.0300
_diffrn_reflns_av_sigmaI/netI    0.0247
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13612
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         3.57
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.958
_exptl_absorpt_correction_T_max  0.304
_exptl_absorpt_correction_T_min  0.224
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.932
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1336
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.889
_refine_diff_density_min         -0.643
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         2852
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_gt           0.0282
_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^)+(0.0375P)^2^+4.1623P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0699
_refine_ls_wR_factor_ref         0.0726
_reflns_number_gt                2451
_reflns_number_total             2852
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj6138.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2207345
_cod_database_fobs_code          2207345