Pyrazolyl-N-heterocyclic carbene complexes of rhodium as hydrogenation catalysts: The influence of ligand steric bulk on catalyst activity
Page, Michael J.; Wagler, Jörg; Messerle, Barbara A.; Dalton Transactions  (2009) 7029–; doi:10.1039/b906724h

data_7002069
_publ_section_title
;
 Pyrazolyl-N-heterocyclic carbene complexes of rhodium as hydrogenation
 catalysts: The influence of ligand steric bulk on catalyst activity
;
_journal_issue                   35
_journal_name_full               'Dalton Transactions'
_journal_page_first              7029
_journal_paper_doi               10.1039/b906724h
_journal_year                    2009
_chemical_formula_moiety         'C29 H40 N4 Rh, C24 H20 B, C H2 Cl2'
_chemical_formula_sum            'C54 H62 B Cl2 N4 Rh'
_chemical_formula_weight         951.70
_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                82.8460(10)
_cell_angle_beta                 70.7310(10)
_cell_angle_gamma                86.9420(10)
_cell_formula_units_Z            2
_cell_length_a                   13.4959(2)
_cell_length_b                   13.5060(2)
_cell_length_c                   14.0357(2)
_cell_measurement_reflns_used    51727
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      36.319
_cell_measurement_theta_min      2.546
_cell_volume                     2396.04(6)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Nonius Collect, KappaCCD'
_computing_data_reduction
'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP32 for windows (Farugia)'
_computing_publication_material  'Ciftab (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Nonius Kappa CCD area detector'
_diffrn_measurement_method       'phi and 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  0.0637
_diffrn_reflns_av_sigmaI/netI    0.0459
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            79673
_diffrn_reflns_theta_full        35.00
_diffrn_reflns_theta_max         35.00
_diffrn_reflns_theta_min         2.56
_exptl_absorpt_coefficient_mu    0.508
_exptl_absorpt_correction_T_max  0.901
_exptl_absorpt_correction_T_min  0.709
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SORTAV
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       piece
_exptl_crystal_F_000             996
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.54
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.743
_refine_diff_density_min         -0.972
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     582
_refine_ls_number_reflns         21076
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0354
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0332P)^2^+0.9087P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0760
_refine_ls_wR_factor_ref         0.0799
_reflns_number_gt                18000
_reflns_number_total             21076
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b906724h.txt
_cod_data_source_block           mp00101
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7002069