Deliberate synthesis of the preselected enantiomer of an enantiorigid molecule with pure rotational symmetry T.
Cotton, F. Albert; Murillo, Carlos A.; Yu, Rongmin; Dalton transactions (Cambridge, England : 2003)  (2005) 3161–3165; doi:10.1039/b507998e

data_7008784
_publ_section_title
;
 Deliberate synthesis of the preselected enantiomer of an enantiorigid
 molecule with pure rotational symmetry T.
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3161
_journal_page_last               3165
_journal_paper_doi               10.1039/b507998e
_journal_year                    2005
_chemical_formula_moiety
'Rh12 (C18 H14 P)12 (C5 H5 N )12 (C9 H3 O6 )4 C9 N B F4 (CH2 Cl2 )4'
_chemical_formula_sum            'C324 H268 Cl8 N13 O24 P12 Rh12'
_chemical_formula_weight         6617.67
_chemical_name_systematic
;
?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 101.917(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   28.900(15)
_cell_length_b                   23.140(11)
_cell_length_c                   32.715(16)
_cell_measurement_reflns_used    6852
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      20.15
_cell_measurement_theta_min      2.32
_cell_volume                     21407(18)
_computing_cell_refinement       SAINT
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Siemens, 1996)'
_computing_publication_material  CIFTAB
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      183(2)
_diffrn_detector_area_resol_mean '8.33 mm ^-1^'
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       'W/ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1917
_diffrn_reflns_av_sigmaI/netI    0.2082
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            65594
_diffrn_reflns_theta_full        20.24
_diffrn_reflns_theta_max         20.24
_diffrn_reflns_theta_min         1.44
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         'none (area detector data)'
_exptl_absorpt_coefficient_mu    0.590
_exptl_absorpt_correction_T_max  0.9063
_exptl_absorpt_correction_T_min  0.7335
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.027
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       stick
_exptl_crystal_F_000             6702
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_refine_diff_density_max         4.519
_refine_diff_density_min         -3.849
_refine_diff_density_rms         0.298
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.11(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.467
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     912
_refine_ls_number_reflns         36643
_refine_ls_number_restraints     56
_refine_ls_restrained_S_all      1.466
_refine_ls_R_factor_all          0.2454
_refine_ls_R_factor_gt           0.1858
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4223
_refine_ls_wR_factor_ref         0.4582
_reflns_number_gt                23742
_reflns_number_total             36643
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b507998e.txt
_cod_data_source_block           xl
_cod_original_cell_volume        21406(18)
_cod_original_sg_symbol_H-M      P2(1)
_cod_database_code               7008784