A novel dodecanuclear chromium(iii) cage: structural control by choice of leaving group
Parsons, Simon; Smith, Andrew A.; Winpenny, Richard E. P.; Chemical Communications  (2000) 579–; doi:10.1039/b001140l

data_7115134
_publ_section_title
;
 A novel dodecanuclear chromium(iii) cage: structural control by choice of
 leaving group
;
_journal_issue                   7
_journal_name_full               'Chemical Communications'
_journal_page_first              579
_journal_paper_doi               10.1039/b001140l
_journal_year                    2000
_chemical_formula_moiety         '[Cr12O8(OH)4(iPrCOO)16(iPrCOOH)4].3.5CH2Cl2'
_chemical_formula_sum            'C83.5 H155 Cl3.5 Cr12 O53'
_chemical_formula_weight         2755.15
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     Patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                88.12(3)
_cell_angle_beta                 85.11(3)
_cell_angle_gamma                69.756(15)
_cell_formula_units_Z            2
_cell_length_a                   16.770(5)
_cell_length_b                   17.049(6)
_cell_length_c                   24.405(9)
_cell_measurement_reflns_used    32
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      22
_cell_measurement_theta_min      20
_cell_volume                     6523(4)
_computing_cell_refinement       'Stoe DIF4'
_computing_data_collection       'Stoe DIF4'
_computing_data_reduction        'Stoe REDU4'
_computing_molecular_graphics    SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    DIRDIF
_diffrn_ambient_temperature      220(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_method       Omega-theta
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.3706
_diffrn_reflns_av_sigmaI/netI    0.1764
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            16423
_diffrn_reflns_theta_full        55.18
_diffrn_reflns_theta_max         55.18
_diffrn_reflns_theta_min         2.76
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    9.234
_exptl_absorpt_correction_T_max  0.279
_exptl_absorpt_correction_T_min  0.052
_exptl_absorpt_correction_type   'Optimised numerical'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2855
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.31
_refine_diff_density_max         1.059
_refine_diff_density_min         -0.878
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.944
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     937
_refine_ls_number_reflns         16350
_refine_ls_number_restraints     2190
_refine_ls_restrained_S_all      0.939
_refine_ls_R_factor_all          0.1918
_refine_ls_R_factor_gt           0.0975
_refine_ls_shift/su_max          0.050
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1317P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2196
_refine_ls_wR_factor_ref         0.2644
_reflns_number_gt                7089
_reflns_number_total             16350
_reflns_threshold_expression     2sigma(I)
_cod_data_source_file            b001140l.txt
_cod_data_source_block           mystry
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

The following automatic conversions were performed:

'_atom_sites_solution_hydrogens' value 'geometric' was changed to
'geom'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C83.50 H155 Cl3.50 Cr12 O53'
_cod_database_code               7115134