Synthesis of novel axially chiral Rh?NHC complexes derived from BINAM and application in the enantioselective hydrosilylation of methyl ketonesElectronic supplementary information (ESI) available: 13C NMR and 1H NMR spectral and analytic data for compounds 2?7, reduction products, and chiral HPLC and GC charts for sec-alcohols 9a?m. See http://www.rsc.org/suppdata/cc/b3/b309185f/
Duan, Wei-Liang; Shi, Min; Rong, Guo-Bin; Chemical Communications  (2003) 2916–; doi:10.1039/b309185f

data_7111304
_publ_section_title
;
 Synthesis of novel axially chiral Rh?NHC complexes derived from BINAM and
 application in the enantioselective hydrosilylation of methyl
 ketonesElectronic supplementary information (ESI) available: 13C NMR and
 1H NMR spectral and analytic data for compounds 2?7, reduction products,
 and chiral HPLC and GC charts for sec-alcohols 9a?m. See
 http://www.rsc.org/suppdata/cc/b3/b309185f/
;
_journal_issue                   23
_journal_name_full               'Chemical Communications'
_journal_page_first              2916
_journal_paper_doi               10.1039/b309185f
_journal_year                    2003
_chemical_formula_sum            'C52 H50 I2 N4 Rh2'
_chemical_formula_weight         1190.58
_chemical_name_systematic
;
?
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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            4
_cell_length_a                   12.1794(19)
_cell_length_b                   19.027(3)
_cell_length_c                   20.291(3)
_cell_measurement_reflns_used    3597
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      38.256
_cell_measurement_theta_min      4.449
_cell_volume                     4702.2(13)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and 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  0.0970
_diffrn_reflns_av_sigmaI/netI    0.1282
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            24301
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.47
_exptl_absorpt_coefficient_mu    2.054
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65866
_exptl_absorpt_correction_type   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.682
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2344
_exptl_crystal_size_max          0.432
_exptl_crystal_size_mid          0.201
_exptl_crystal_size_min          0.126
_refine_diff_density_max         0.975
_refine_diff_density_min         -0.652
_refine_diff_density_rms         0.136
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(5)
_refine_ls_extinction_coef       0.00061(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.943
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     540
_refine_ls_number_reflns         8726
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.943
_refine_ls_R_factor_all          0.1068
_refine_ls_R_factor_gt           0.0650
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0630P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1363
_refine_ls_wR_factor_ref         0.1505
_reflns_number_gt                5341
_reflns_number_total             8726
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b309185fsup1.cif
_cod_data_source_block           cd23102
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        4702.0(13)
_cod_original_sg_symbol_H-M      P2(1)2(1)2(1)
_cod_original_formula_sum        'C52 H50 N4  I2 Rh2'
_cod_database_code               7111304