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_7006133
_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         'C102H114N12O12Rh6, (CF3O3S)6, (C6H6)6'
_chemical_formula_sum            'C144 H150 F18 N12 O30 Rh6 S6'
_chemical_formula_weight         3680.58
_chemical_name_systematic
;
?
;
_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'
_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                 110.095(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.082(2)
_cell_length_b                   20.0295(16)
_cell_length_c                   33.218(2)
_cell_measurement_reflns_used    8611
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      23.11
_cell_measurement_theta_min      1.33
_cell_volume                     15672(2)
_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 0.983
_diffrn_measured_fraction_theta_max 0.983
_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  0.1676
_diffrn_reflns_av_sigmaI/netI    0.2901
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            38450
_diffrn_reflns_theta_full        25.19
_diffrn_reflns_theta_max         25.19
_diffrn_reflns_theta_min         1.33
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.792
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             7464
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.856
_refine_diff_density_min         -1.206
_refine_diff_density_rms         0.185
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.854
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     704
_refine_ls_number_reflns         13863
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.854
_refine_ls_R_factor_all          0.2556
_refine_ls_R_factor_gt           0.1092
_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^)+(0.1513P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2626
_refine_ls_wR_factor_ref         0.3246
_reflns_number_gt                4220
_reflns_number_total             13863
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b709247d.txt
_cod_data_source_block           d:compound3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_sg_symbol_H-M      'C 2/c'
_cod_database_code               7006133