New synthetic routes to hexa-aza cages using cobalt(iii) tris(1,2-diamine) templates
Walker, Glen W.; Geue, Rodney J.; Haller, Kenneth J.; David Rae, A.; Sargeson, Alan M.; Dalton Transactions  (2003) 279–; doi:10.1039/b211343k

data_7012492
_publ_section_title
;
 New synthetic routes to hexa-aza cages using cobalt(iii)
 tris(1,2-diamine) templates
;
_journal_issue                   3
_journal_name_full               'Dalton Transactions'
_journal_page_first              279
_journal_paper_doi               10.1039/b211343k
_journal_year                    2003
_chemical_formula_moiety         '(C28 H54 N6 Co 3+), (Cl -)2, (Cl O4 -)'
_chemical_formula_sum            'C28 H54 Cl3 Co N6 O4'
_chemical_formula_weight         704.07
_space_group_IT_number           92
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      92
_symmetry_space_group_name_Hall  'P 4abw 2nw'
_symmetry_space_group_name_H-M   'P 41 21 2'
_audit_creation_date             2002-03-14
_audit_creation_method           'by teXsan v1.8'
_audit_update_record
;

structure also known as glen

2002-03-15  run through checkcif
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.315(2)
_cell_length_b                   15.315(2)
_cell_length_c                   13.764(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      48.7
_cell_measurement_theta_min      40.3
_cell_volume                     3228.3(9)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan (MSC, 1992-1997)'
_computing_publication_material  'teXsan (MSC, 1992-1997)'
_computing_structure_refinement  'RAELS96 (Rae, 1996)'
_computing_structure_solution
;
Shelxs86 (Sheldrick, 1986)
;
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device_details
;
Rigaku AFC6R diffractometer with extended arm and  evacuated collimator
and beam tunnel. Data cannot be collected beyond \y 60 deg
in this configuration.
;
_diffrn_measurement_device_type  'Rigaku AFC6R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.062
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10049
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         60.0
_diffrn_reflns_theta_min         2.0
_diffrn_standards_decay_%        -2.0
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    6.8
_exptl_absorpt_correction_T_max  0.495
_exptl_absorpt_correction_T_min  0.367
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(de Meulenaer & Tompa, 1965)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.45
_exptl_crystal_density_meas      ?
_exptl_crystal_description       octahedron
_exptl_crystal_F_000             1496
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.5
_refine_diff_density_min         -0.9
_refine_ls_abs_structure_details
;
Absolute structure by comparative refinement.  Opposite hand in P4~3~2~1~2
gives R=0.126, wR=0.178, S=4.66.
;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.300
_refine_ls_goodness_of_fit_ref   1.376
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     184
_refine_ls_number_reflns         1752
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0681
_refine_ls_R_factor_gt           0.0395
_refine_ls_shift/su_max          0.050
_refine_ls_shift/su_mean         0.020
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.0009|Fo|^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0582
_refine_ls_wR_factor_ref         0.0526
_reflns_number_gt                1752
_reflns_number_total             2414
_reflns_threshold_expression     I>3.00\s(I)
_cod_data_source_file            b211343k.txt
_cod_data_source_block           kjh3
_cod_original_cell_volume        3228(1)
_cod_original_formula_sum        'C28 H54 Cl3 Co N6 O4 '
_cod_database_code               7012492