Structures of two cobalt(III) sepulchrate complexes
Bacchi, A.; Ferranti, F.; Pelizzi, G.; Acta Crystallographica Section C 49 (1993) 1163–1169; doi:10.1107/S0108270192012265

data_2001621
_publ_section_title
;
 Structures of two cobalt(III) sepulchrate complexes
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1163
_journal_page_last               1169
_journal_paper_doi               10.1107/S0108270192012265
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety
' [Co (C12 H30 N8)] 3+ (Cl O4) 1- (S2 O3) 2- '
_chemical_formula_structural     ' Co (C12 H30 N8) (Cl O4) (S2 O3) '
_chemical_formula_sum            'C12 H30 Cl Co N8 O7 S2'
_chemical_formula_weight         556.93
_chemical_name_common
;
Cobalt(III)sepulchrate perchlorate thiosulphate
;
_chemical_name_systematic
;
(1,3,6,8,10,13,16,19-octaazabicyclo[6.6.6]eicosane)cobalt(III)perchlorate
thiosulphate
;
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   'P 63 2 2'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                120.00000
_cell_formula_units_Z            2
_cell_length_a                   8.5520(10)
_cell_length_b                   8.5520(10)
_cell_length_c                   17.064(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      12.7
_cell_measurement_theta_min      6.6
_cell_volume                     1080.8(2)
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       '\w/2\q scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.030
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3792
_diffrn_reflns_reduction_process
;
correction for Lorentz and polarization effects
;
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         3
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  160
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    1.15
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.7113
_exptl_crystal_description       'Hexagonal plates'
_exptl_crystal_F_000             580.0
_exptl_crystal_size_max          0.59
_exptl_crystal_size_mid          0.58
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.92
_refine_diff_density_min         -0.96
_refine_ls_abs_structure_details
;
It has not been possible to determine  the absolute configuration
unambigously because heavy atoms occupy symmetry sites
;
_refine_ls_abs_structure_Flack   0.5(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.49
_refine_ls_hydrogen_treatment
' refall for H21, H22 and H2N, only U's refined for H11 and H12'
_refine_ls_matrix_type           full
_refine_ls_number_constraints    33
_refine_ls_number_parameters     75
_refine_ls_number_reflns         607
_refine_ls_R_factor_obs          0.0897
_refine_ls_shift/esd_max         0.25
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.0968
_reflns_number_observed          3618
_reflns_number_total             644
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            al1026.cif
_cod_data_source_block           CompoundI
_cod_original_cell_volume        1080.8(3)
_cod_original_sg_symbol_H-M      ' P 63 2 2 '
_cod_original_formula_sum        ' C12 H30 Cl Co N8 O7 S2 '
_cod_database_code               2001621