Chiral or not chiral? A case study of the hexanuclear metalloprisms [Cp(6)M(6)(micro(3)-tpt-kappaN)(2)(micro-C2O4-kappaO)(3)]6+ (M = Rh, Ir, tpt = 2,4,6-tri(pyridin-4-yl)-1,3,5-triazine).
Govindaswamy, Padavattan; Linder, David; Lacour, Jérôme; Süss-Fink, Georg; Therrien, Bruno; Dalton transactions (Cambridge, England : 2003)  (2007) 4457–4463; doi:10.1039/b709247d

data_7006134
_publ_section_title
;
 Chiral or not chiral? A case study of the hexanuclear metalloprisms
 [Cp(6)M(6)(micro(3)-tpt-kappaN)(2)(micro-C2O4-kappaO)(3)]6+ (M = Rh,
 Ir, tpt = 2,4,6-tri(pyridin-4-yl)-1,3,5-triazine).
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4457
_journal_page_last               4463
_journal_paper_doi               10.1039/b709247d
_journal_year                    2007
_chemical_formula_moiety         'C102H114N12O12Ir6, (CF3O3S)6'
_chemical_formula_sum            'C108 H114 F18 Ir6 N12 O30 S6'
_chemical_formula_weight         3747.67
_chemical_name_systematic
;
?
;
_space_group_IT_number           228
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      228
_symmetry_space_group_name_Hall  '-F 4ud 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 c :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            32
_cell_length_a                   50.159(6)
_cell_length_b                   50.159(6)
_cell_length_c                   50.159(6)
_cell_measurement_reflns_used    84715
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.68
_cell_measurement_theta_min      1.15
_cell_volume                     126196(3)
_computing_cell_refinement       X-Area
_computing_data_collection       X-Area
_computing_data_reduction        X-RED
_computing_molecular_graphics    'PLATON03 (Spek, 2003)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 0.81\%A
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'STOE IPDS-2'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0709
_diffrn_reflns_av_sigmaI/netI    0.0801
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -59
_diffrn_reflns_limit_l_max       58
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            11934
_diffrn_reflns_theta_full        25.17
_diffrn_reflns_theta_max         25.17
_diffrn_reflns_theta_min         1.99
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.204
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             57792
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.583
_refine_diff_density_min         -0.715
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.812
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     175
_refine_ls_number_reflns         4537
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.812
_refine_ls_R_factor_all          0.1076
_refine_ls_R_factor_gt           0.0536
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0762P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1284
_refine_ls_wR_factor_ref         0.1435
_reflns_number_gt                2074
_reflns_number_total             4537
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b709247d.txt
_cod_data_source_block           d:compound4
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        126196(26)
_cod_original_sg_symbol_Hall     'F 4d 2 3 -1cd'
_cod_original_sg_symbol_H-M      'F d-3c'
_cod_database_code               7006134