Template synthesis of amidine- and amide-functionalised cobalt(III) hexaaza cage complexes
Angus, Patricia M.; Elliott, Anthony J.; Sargeson, Alan M.; Willis, Anthony C.; Journal of the Chemical Society, Dalton Transactions  (2000) 2933–; doi:10.1039/b002531n

data_7009664
_publ_section_title
;
 Template synthesis of amidine- and amide-functionalised cobalt(III)
 hexaaza cage complexes
;
_journal_issue                   17
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2933
_journal_paper_doi               10.1039/b002531n
_journal_year                    2000
_chemical_formula_moiety         'C16 H32 Co N7 2-, 2(Cl O4 -) '
_chemical_formula_sum            'C16 H32 Cl2 Co N7 O8'
_chemical_formula_weight         580.31
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_date             2000-03-15
_audit_creation_method           'by teXsan v1.8'
_audit_update_record
;
1994-07-19  Report prepared by ACW for AJE etc
2000-03-15  Cif produced
2000-03-15  ACW modifies cif
2000-03-16  cif passes checkcif with alerts arising from max 2theta
;
_cell_angle_alpha                90
_cell_angle_beta                 108.522(6)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   26.143(1)
_cell_length_b                   10.794(2)
_cell_length_c                   17.061(2)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    213.2
_cell_measurement_theta_max      54.9
_cell_measurement_theta_min      52.2
_cell_volume                     4565.0(10)
_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  'teXsan (MSC, 1992-1997)'
_computing_structure_solution
;
SHELXS86 (Sheldrick, 1985)
;
_diffrn_ambient_temperature      213.2
_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_orient_matrix_UB_11      0.01055
_diffrn_orient_matrix_UB_12      -0.04954
_diffrn_orient_matrix_UB_13      0.05223
_diffrn_orient_matrix_UB_21      0.03886
_diffrn_orient_matrix_UB_22      0.01821
_diffrn_orient_matrix_UB_23      0.00820
_diffrn_orient_matrix_UB_31      -0.00243
_diffrn_orient_matrix_UB_32      0.07614
_diffrn_orient_matrix_UB_33      0.03203
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.02839
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3734
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         60.05
_diffrn_reflns_theta_min         3.57
_diffrn_standards_decay_%        -0.44
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    8.588
_exptl_absorpt_correction_T_max  0.580
_exptl_absorpt_correction_T_min  0.396
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
analytical (de Meulenaer & Tompa, 1965)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.689
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2416.00
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.30
_refine_diff_density_min         -0.32
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.640
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     404
_refine_ls_number_reflns         2284
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0330
_refine_ls_shift/su_max          0.0410
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00001|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0260
_reflns_number_gt                2284
_reflns_number_total             3385
_reflns_threshold_expression     I>3.00\s(I)
_cod_data_source_file            b002531n.txt
_cod_data_source_block           AJE3_-60_deg_C_-_crystal_#2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo) +
0.00001|Fo|^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/[\s^2^(Fo) + 0.00001|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4564.9(9)
_cod_original_sg_symbol_H-M      'C 2/c      '
_cod_original_formula_sum        'C16 H32 Cl2 Co N7 O8 '
_cod_database_code               7009664