An amidine-functionalized cobalt(III) cage complex: synthesis, structure and properties
Angus, Patricia M.; Sargeson, Alan M.; Willis, Anthony C.; Angus, Patricia M.; Sargeson, Alan M.; Chemical Communications  (1999) 1975–; doi:10.1039/a906389g

data_7110678
_publ_section_title
;
 An amidine-functionalized cobalt(III) cage complex: synthesis, structure
 and properties
;
_journal_issue                   19
_journal_name_full               'Chemical Communications'
_journal_page_first              1975
_journal_paper_doi               10.1039/a906389g
_journal_year                    1999
_chemical_formula_moiety         'C17 H31 Co N5 O1 S3, 3(Cl O4), (H2 O)'
_chemical_formula_sum            'C17 H33 Cl3 Co N5 O14 S3'
_chemical_formula_weight         792.95
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             1999-07-21
_audit_creation_method           'by teXsan v1.8'
_audit_update_record
;
?
;
_cell_angle_alpha                90
_cell_angle_beta                 99.65(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.931(2)
_cell_length_b                   10.404(2)
_cell_length_c                   21.463(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      23.0
_cell_measurement_theta_min      18.5
_cell_volume                     2846.6(9)
_computing_cell_refinement       xtal_LATCON
_computing_data_collection
;
Philips PW1100/20 software 1976
;
_computing_data_reduction        xtal_DIFDAT_ABSORB_ADDREF
_computing_publication_material  'teXsan (MSC, 1992-1997)'
_computing_structure_refinement  'teXsan (MSC, 1992-1997)'
_computing_structure_solution    SHELXS86
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device_type  'Philips PW1100/20'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      0.00000
_diffrn_orient_matrix_UB_12      0.00000
_diffrn_orient_matrix_UB_13      0.00000
_diffrn_orient_matrix_UB_21      0.00000
_diffrn_orient_matrix_UB_22      0.00000
_diffrn_orient_matrix_UB_23      0.00000
_diffrn_orient_matrix_UB_31      0.00000
_diffrn_orient_matrix_UB_32      0.00000
_diffrn_orient_matrix_UB_33      0.00000
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.01791
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7086
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.18
_diffrn_standards_decay_%        5
_diffrn_standards_interval_time  180
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.181
_exptl_absorpt_correction_T_max  0.846
_exptl_absorpt_correction_T_min  0.757
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
analytical (de Meulenaer & Tompa, 1965)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.850
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1632.00
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.57
_refine_diff_density_min         -0.59
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.140
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_constraints    5
_refine_ls_number_parameters     497
_refine_ls_number_reflns         4290
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0420
_refine_ls_shift/su_max          0.1040
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0240
_reflns_number_gt                4290
_reflns_number_total             6908
_reflns_threshold_expression     I>3.00\s(I)
_cod_data_source_file            906389gsup1.cif
_cod_data_source_block           pma2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo)]' 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)]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2846.6(8)
_cod_original_sg_symbol_H-M      'P 21/c     '
_cod_original_formula_sum        'C17 H33 Cl3 Co N5 O14 S3 '
_cod_database_code               7110678