Chiral Cr(iii) and Co(iii) complex cations as building blocks for ordered and disordered salts
Kalf, Irmgard; Calmuschi, Beatrice; Englert, Ulli; CrystEngComm 4 (2002) 548–; doi:10.1039/b207786h

data_7216573
_publ_section_title
;
 Chiral Cr(iii) and Co(iii) complex cations as building blocks for ordered
 and disordered salts
;
_journal_issue                   91
_journal_name_full               CrystEngComm
_journal_page_first              548
_journal_paper_doi               10.1039/b207786h
_journal_volume                  4
_journal_year                    2002
_chemical_compound_source        'see paper'
_chemical_formula_sum            'C18 H46 Cl3 Cr N6 O2'
_chemical_formula_weight         561.02
_chemical_name_common            ' Compound 5'
_chemical_name_systematic
; 
tris(rac-trans-1,2-diaminocyclohexane)chromium(III) 
trichloride dihydrate
;
_space_group_IT_number           122
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I -4 2bw'
_symmetry_space_group_name_H-M   'I -4 2 d'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             31-05-02
_audit_creation_method           from_SDP_and_SHELX97
_audit_update_record
; 
?
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8.00
_cell_length_a                   19.013(2)
_cell_length_b                   19.013(2)
_cell_length_c                   14.026(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    223
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     5070.3(16)
_computing_cell_refinement       CAD4_(Enraf-Nonius,_1977)
_computing_data_collection       CAD4_(Enraf-Nonius,_1977)
_computing_data_reduction        PROCESS_MolEN_(Fair,_1990)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223
_diffrn_measured_fraction_theta_full .505
_diffrn_measured_fraction_theta_max .505
_diffrn_measurement_device       Enraf_Nonius_CAD4
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0518
_diffrn_reflns_av_sigmaI/netI    0.0534
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10267
_diffrn_reflns_theta_full        26.15
_diffrn_reflns_theta_max         26.2
_diffrn_reflns_theta_min         2.1
_diffrn_standards_decay_%        -36.04
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.794
_exptl_absorpt_correction_T_max  0.978
_exptl_absorpt_correction_T_min  0.728
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            'yellow '
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'rod '
_exptl_crystal_F_000             2296
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         .740
_refine_diff_density_min         -.386
_refine_diff_density_rms         .057
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         2503
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0357
_refine_ls_R_factor_gt           0.0333
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0450P)^2^+4.6000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0840
_refine_ls_wR_factor_ref         0.0848
_reflns_number_gt                2384
_reflns_number_total             2503
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b207786h.txt
_cod_data_source_block           IK30
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' 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 'calc
w=1/[\s^2^(Fo^2^)+(0.0450P)^2^+4.6000P] where P=(Fo^2^+2Fc^2^)/3' 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^2^)+(0.0450P)^2^+4.6000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'I-42d '
_cod_database_code               7216573