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_4071329
_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            'C37 H47 I3 N9 Rh'
_chemical_formula_weight         1101.45
_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                62.889(5)
_cell_angle_beta                 66.075(5)
_cell_angle_gamma                79.759(5)
_cell_formula_units_Z            2
_cell_length_a                   12.2798(8)
_cell_length_b                   14.1168(9)
_cell_length_c                   15.6034(11)
_cell_measurement_reflns_used    22860
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.23
_cell_measurement_theta_min      1.58
_cell_volume                     2200.7(3)
_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 0.950
_diffrn_measured_fraction_theta_max 0.950
_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  0.0222
_diffrn_reflns_av_sigmaI/netI    0.0240
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15495
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    2.527
_exptl_absorpt_correction_T_max  0.570
_exptl_absorpt_correction_T_min  0.412
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'MULscanABS, (PLATON03, Speck, 2003)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.662
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          .45
_exptl_crystal_size_mid          .30
_exptl_crystal_size_min          .25
_refine_diff_density_max         1.005
_refine_diff_density_min         -0.647
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     455
_refine_ls_number_reflns         7361
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0293
_refine_ls_R_factor_gt           0.0246
_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^)+(0.0395P)^2^+1.1073P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0639
_refine_ls_wR_factor_ref         0.0654
_reflns_number_gt                6495
_reflns_number_total             7361
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om800110c-file013.cif
_cod_data_source_block           compound-3b
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4071329