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_4071333
_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            'C148.5 H171 Cl16.5 N12 O1.5 P3 Rh3'
_chemical_formula_weight         3134.54
_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                94.133(12)
_cell_angle_beta                 101.237(10)
_cell_angle_gamma                103.493(10)
_cell_formula_units_Z            2
_cell_length_a                   15.964(2)
_cell_length_b                   19.617(3)
_cell_length_c                   25.720(4)
_cell_measurement_reflns_used    13742
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      21.74
_cell_measurement_theta_min      1.08
_cell_volume                     7624(2)
_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 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.2473
_diffrn_reflns_av_sigmaI/netI    0.4111
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            70205
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         1.27
_exptl_absorpt_coefficient_mu    0.695
_exptl_absorpt_correction_T_max  0.912
_exptl_absorpt_correction_T_min  0.834
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'MULABS, (PLATON03, Speck, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3237
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.533
_refine_diff_density_min         -0.845
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.821
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1400
_refine_ls_number_reflns         27138
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      0.821
_refine_ls_R_factor_all          0.2865
_refine_ls_R_factor_gt           0.1008
_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^)+(0.0886P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2116
_refine_ls_wR_factor_ref         0.2790
_reflns_number_gt                7263
_reflns_number_total             27138
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om800110c-file013.cif
_cod_data_source_block           compound-6
_cod_original_cell_volume        7623.6(19)
_cod_original_formula_sum        'C148.50 H171 Cl16.50 N12 O1.50 P3 Rh3'
_cod_database_code               4071333