Catalytic Activity and Fluxional Behavior of Complexes Based on RuHCl(CO)(PPh3)3and Xantphos-Type Ligands
Pingen, Dennis; Lebl, Tomas; Lutz, Martin; Nichol, Gary S.; Kamer, Paul C. J.; Vogt, Dieter; Organometallics 33 (2014) 2798–; doi:10.1021/om5003182

data_4083421
_publ_section_title
;
 Catalytic Activity and Fluxional Behavior of Complexes Based on
 RuHCl(CO)(PPh3)3and Xantphos-Type Ligands
;
_journal_issue                   11
_journal_name_full               Organometallics
_journal_page_first              2798
_journal_paper_doi               10.1021/om5003182
_journal_volume                  33
_journal_year                    2014
_chemical_formula_moiety         'C55 H44 Cl O2 P3 Ru'
_chemical_formula_sum            'C55 H44 Cl O2 P3 Ru'
_chemical_formula_weight         966.33
_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                 106.860(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   27.343(3)
_cell_length_b                   24.637(3)
_cell_length_c                   18.240(2)
_cell_measurement_reflns_used    5076
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      19.58
_cell_measurement_theta_min      2.33
_cell_volume                     11759(2)
_computing_cell_refinement       'SAINT V8.27B'
_computing_data_collection       Apex2
_computing_data_reduction        'SAINT V8.27B, SADABS-2012/1'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'DIRDIF-08 (Beurskens et al., 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker Kappa ApexII'
_diffrn_measurement_method       '\f and \w 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  0.1631
_diffrn_reflns_av_sigmaI/netI    0.1401
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            65479
_diffrn_reflns_theta_full        25.19
_diffrn_reflns_theta_max         25.19
_diffrn_reflns_theta_min         1.14
_exptl_absorpt_coefficient_mu    0.427
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6565
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2012/1
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.092
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3968
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_platon_squeeze_details
;
;
_refine_diff_density_max         0.498
_refine_diff_density_min         -0.594
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.829
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         10519
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.829
_refine_ls_R_factor_all          0.1330
_refine_ls_R_factor_gt           0.0473
_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^)+(0.0463P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0929
_refine_ls_wR_factor_ref         0.1074
_reflns_number_gt                4922
_reflns_number_total             10519
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om5003182_si_001.cif
_cod_data_source_block           DPEphos
_cod_depositor_comments
'Adding full bibliography for 4083421--4083422.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4083421