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_2001622
_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         '[Co1 (C12 H30 N8)] 3+ 3Cl1 1- , H2 O1'
_chemical_formula_structural     ' Co (C12 H30 N8) Cl3 (H2 O) '
_chemical_formula_sum            'C12 H32 Cl3 Co N8 O'
_chemical_formula_weight         469.7
_chemical_name_common
;
 Racemic Cobalt(III)sepulchrate trichloride monohydrate
;
_chemical_name_systematic
;
(1,3,6,8,10,13,16,19-octaazabicyclo[6.6.6]eicosane)cobalt(III)trichloride
 monohydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90.00000
_cell_angle_beta                 109.55(2)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            8
_cell_length_a                   15.143(3)
_cell_length_b                   18.277(4)
_cell_length_c                   15.191(3)
_cell_measurement_reflns_used    28
_cell_measurement_temperature    293
_cell_measurement_theta_max      23.4
_cell_measurement_theta_min      14.4
_cell_volume                     3962.0(15)
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Philips PW 1100'
_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  0.032
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6638
_diffrn_reflns_reduction_process
;
correction for Lorentz and polarization effects
;
_diffrn_reflns_theta_max         24
_diffrn_reflns_theta_min         3
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  90
_diffrn_standards_number         '1 intensity'
_exptl_absorpt_coefficient_mu    1.29
_exptl_absorpt_correction_T_max  1.131
_exptl_absorpt_correction_T_min  1.001
_exptl_absorpt_correction_type   ' \y scan (North, Phillips & Matthews, 1968)'
_exptl_crystal_colour            'light orange'
_exptl_crystal_density_diffrn    1.5750
_exptl_crystal_description
;
irregular prisms
;
_exptl_crystal_F_000             1968.0
_refine_diff_density_max         0.72
_refine_diff_density_min         -0.56
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.55
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     703
_refine_ls_number_reflns         4035
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0405
_refine_ls_shift/esd_max         0.12
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.0416
_reflns_number_observed          4213
_reflns_number_total             6169
_reflns_observed_criterion       F~o~>3.5\F~o~
_cod_data_source_file            al1026.cif
_cod_data_source_block           CompoundII
_cod_original_cell_volume        3962.0(10)
_cod_original_formula_sum        ' C12 H32 Cl3 Co N8 O '
_cod_database_code               2001622