Rhodium(III) Complexes Containing C4-Bound N-Heterocyclic Carbenes: Synthesis, Coordination Chemistry, and Catalytic Activity in Transfer Hydrogenation
Yang, Liangru; Krüger, Anneke; Neels, Antonia; Albrecht, Martin; Organometallics 27 (2008) 3161–; doi:10.1021/om800110c

data_4071331
_publ_section_title
;
 Rhodium(III) Complexes Containing C4-Bound N-Heterocyclic Carbenes:
 Synthesis, Coordination Chemistry, and Catalytic Activity in Transfer
 Hydrogenation
;
_journal_issue                   13
_journal_name_full               Organometallics
_journal_page_first              3161
_journal_paper_doi               10.1021/om800110c
_journal_volume                  27
_journal_year                    2008
_chemical_formula_sum            'C34 H41.5 I3 N8.5 Rh'
_chemical_formula_weight         1052.87
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                102.957(4)
_cell_angle_beta                 101.685(4)
_cell_angle_gamma                94.400(4)
_cell_formula_units_Z            2
_cell_length_a                   11.2799(6)
_cell_length_b                   12.3517(6)
_cell_length_c                   15.2258(8)
_cell_measurement_reflns_used    42011
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29.62
_cell_measurement_theta_min      1.71
_cell_volume                     2007.85(19)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'rotation method'
_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  0.0282
_diffrn_reflns_av_sigmaI/netI    0.0210
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            39262
_diffrn_reflns_theta_full        29.23
_diffrn_reflns_theta_max         29.23
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    2.766
_exptl_absorpt_correction_T_max  0.524
_exptl_absorpt_correction_T_min  0.396
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'MULABS, (PLATON03, Speck, 2003)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.741
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1018
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.35
_refine_diff_density_max         1.157
_refine_diff_density_min         -1.742
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.859
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         10824
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.859
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0314
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1030
_refine_ls_wR_factor_ref         0.1090
_reflns_number_gt                9154
_reflns_number_total             10824
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om800110c-file013.cif
_cod_data_source_block           compound-3d
_cod_original_cell_volume        2007.85(18)
_cod_original_formula_sum        'C34 H41.50 I3 N8.50 Rh'
_cod_database_code               4071331