Rhodium Complexes Bearing 1,10-Phenanthroline Analogue Bis-NHC Ligands Are Active Catalysts for Transfer Hydrogenation of Ketones
Gierz, Verena; Urbanaite, Aurelija; Seyboldt, Alexander; Kunz, Doris; Organometallics 31 (2012) 7532–; doi:10.1021/om3008103

data_4079547
_publ_section_title
;
 Rhodium Complexes Bearing 1,10-Phenanthroline Analogue Bis-NHC Ligands
 Are Active Catalysts for Transfer Hydrogenation of Ketones
;
_journal_issue                   21
_journal_name_full               Organometallics
_journal_page_first              7532
_journal_paper_doi               10.1021/om3008103
_journal_volume                  31
_journal_year                    2012
_chemical_formula_sum            'C31 H32 Cl2 F6 N4 P Rh'
_chemical_formula_weight         779.39
_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                98.09(3)
_cell_angle_beta                 96.21(3)
_cell_angle_gamma                112.27(3)
_cell_formula_units_Z            2
_cell_length_a                   10.041(2)
_cell_length_b                   11.149(2)
_cell_length_c                   15.588(3)
_cell_measurement_temperature    173(2)
_cell_volume                     1573.8(7)
_computing_cell_refinement       X-AREA
_computing_data_collection       X-AREA
_computing_data_reduction        X-AREA
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       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  0.0452
_diffrn_reflns_av_sigmaI/netI    0.0365
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            29319
_diffrn_reflns_theta_full        29.25
_diffrn_reflns_theta_max         29.25
_diffrn_reflns_theta_min         4.66
_exptl_absorpt_coefficient_mu    0.829
_exptl_absorpt_correction_T_max  0.9217
_exptl_absorpt_correction_T_min  0.7891
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   mulabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.645
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             788
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.845
_refine_diff_density_min         -0.654
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         8442
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0472
_refine_ls_R_factor_gt           0.0357
_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^)+(0.0375P)^2^+0.8100P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0743
_refine_ls_wR_factor_ref         0.0777
_reflns_number_gt                7285
_reflns_number_total             8442
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om3008103_si_002.cif
_cod_data_source_block           absvgrh
_cod_original_cell_volume        1573.8(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4079547