Stereodynamics and Asymmetric Hydrosilylation with Chiral Rhodium Complexes Containing a Monodentate N-Heterocyclic Carbene
Faller, J. W.; Fontaine, Philip P.; Organometallics 25 (2006) 5887–; doi:10.1021/om060650x

data_4074452
_publ_section_title
;
 Stereodynamics and Asymmetric Hydrosilylation with Chiral Rhodium
 Complexes Containing a Monodentate N-Heterocyclic Carbene
;
_journal_issue                   25
_journal_name_full               Organometallics
_journal_page_first              5887
_journal_paper_doi               10.1021/om060650x
_journal_volume                  25
_journal_year                    2006
_chemical_formula_moiety         'C46 H45 N3 Rh, F6 Sb'
_chemical_formula_sum            'C46 H45 F6 N3 Rh Sb'
_chemical_formula_weight         978.53
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.785(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.8459(3)
_cell_length_b                   18.3293(6)
_cell_length_c                   11.4953(3)
_cell_measurement_reflns_used    4399
_cell_measurement_temperature    173.2
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      0.7
_cell_volume                     2074.34(11)
_computing_cell_refinement       Denzo-SMN
_computing_data_collection       'Nonius Collect'
_computing_data_reduction        Denzo-SMN
_computing_publication_material  'teXsan for Windows v. 1.06 (MSC 1999)'
_computing_structure_refinement  'teXsan for Windows v. 1.06 (MSC 1999)'
_computing_structure_solution
;
SIR92 (Altomare, et. al. 1994)
;
_diffrn_ambient_temperature      173.2
_diffrn_measurement_device       'Nonius Kappa CCD'
_diffrn_measurement_method       \w
_diffrn_orient_matrix_UB_11      0.00000
_diffrn_orient_matrix_UB_12      0.00000
_diffrn_orient_matrix_UB_13      0.00000
_diffrn_orient_matrix_UB_21      0.00000
_diffrn_orient_matrix_UB_22      0.00000
_diffrn_orient_matrix_UB_23      0.00000
_diffrn_orient_matrix_UB_31      0.00000
_diffrn_orient_matrix_UB_32      0.00000
_diffrn_orient_matrix_UB_33      0.00000
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.03266
_diffrn_reflns_av_sigmaI/netI    0.056
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8825
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.87
_diffrn_reflns_theta_min         1.11
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.110
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             984.00
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.60
_refine_diff_density_min         -0.73
_refine_ls_abs_structure_details
;
Correct R=0.0375, Rw=0.0376
invert R= 0.0427, Rw=0.0464
;
_refine_ls_abs_structure_Flack   0.0020(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.835
_refine_ls_goodness_of_fit_ref   1.910
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     513
_refine_ls_number_reflns         7670
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0370
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo)]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0390
_refine_ls_wR_factor_ref         0.0380
_reflns_number_gt                7670
_reflns_number_total             5031
_reflns_threshold_expression     I>3.00\s(I)
_cod_data_source_file            om060650xsi20060718_114104.cif
_cod_data_source_block           '_2509[CODRh(chiralcarbene)'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        2074.34(9)
_cod_original_sg_symbol_H-M      'P 21       '
_cod_original_formula_sum        'C46 H45 F6 N3 Rh Sb '
_cod_database_code               4074452