Chelating NHC Ruthenium(II) Complexes as Robust Homogeneous Hydrogenation Catalysts
Gandolfi, Claudio; Heckenroth, Marion; Neels, Antonia; Laurenczy, Gábor; Albrecht, Martin; Organometallics 28 (2009) 5112–; doi:10.1021/om900356w

data_4069687
_publ_section_title
;
 Chelating NHC Ruthenium(II) Complexes as Robust Homogeneous Hydrogenation
 Catalysts
;
_journal_issue                   17
_journal_name_full               Organometallics
_journal_page_first              5112
_journal_paper_doi               10.1021/om900356w
_journal_volume                  28
_journal_year                    2009
_chemical_formula_sum            'C31 H34 B Cl2 F4 N2 P Ru S'
_chemical_formula_weight         756.41
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 110.377(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   36.288(3)
_cell_length_b                   10.6994(6)
_cell_length_c                   17.6923(13)
_cell_measurement_reflns_used    17581
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.53
_cell_measurement_theta_min      1.20
_cell_volume                     6439.3(8)
_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  0.0607
_diffrn_reflns_av_sigmaI/netI    0.0486
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            20694
_diffrn_reflns_theta_full        25.16
_diffrn_reflns_theta_max         25.16
_diffrn_reflns_theta_min         1.20
_exptl_absorpt_coefficient_mu    0.816
_exptl_absorpt_correction_T_max  0.864
_exptl_absorpt_correction_T_min  0.709
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'MULscanABS, (PLATON03, Speck, 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3072
_exptl_crystal_size_max          .45
_exptl_crystal_size_mid          .15
_exptl_crystal_size_min          .10
_refine_diff_density_max         1.155
_refine_diff_density_min         -1.194
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         5732
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.1048
_refine_ls_R_factor_gt           0.0887
_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^)+(0.0787P)^2^+110.1754P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2310
_refine_ls_wR_factor_ref         0.2381
_reflns_number_gt                4423
_reflns_number_total             5732
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om900356w_si_002.cif
_cod_data_source_block           6
_cod_original_cell_volume        6439.4(8)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4069687