Rhenium Nitrosyl Complexes for Hydrogenations and Hydrosilylations
Choualeb, A.; Maccaroni, E.; Blacque, O.; Schmalle, H. W.; Berke, H.; Organometallics 27 (2008) 3474–; doi:10.1021/om7011024

data_4070880
_publ_section_title
;
 Rhenium Nitrosyl Complexes for Hydrogenations and Hydrosilylations
;
_journal_issue                   14
_journal_name_full               Organometallics
_journal_page_first              3474
_journal_paper_doi               10.1021/om7011024
_journal_volume                  27
_journal_year                    2008
_chemical_formula_moiety         '2(C38 H71 B F4 N O P2 Re), C7 H8'
_chemical_formula_sum            'C83 H150 B2 F8 N2 O2 P4 Re2'
_chemical_formula_weight         1877.97
_chemical_name_systematic
; 
 [trans(ethylene-hydrido)-trans(nitrosyl-tetrafluoroborane)-
 trans-bis(tricyclohexylphosphine)rhenium] toluene solvate
;
_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                 99.542(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   35.9176(15)
_cell_length_b                   12.8715(6)
_cell_length_c                   18.6666(7)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      25.95
_cell_measurement_theta_min      1.95
_cell_volume                     8510.4(6)
_computing_cell_refinement       'Stoe IPDS software'
_computing_data_collection       'Stoe IPDS software'
_computing_data_reduction        'XRED (Stoe & Cie, 1999)'
_computing_molecular_graphics    'PLATON, PLUTON (Spek, 1990, 2005)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      183(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Stoe IPDS diffractometer'
_diffrn_measurement_method       '\f oscillation scan'
_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  0.0535
_diffrn_reflns_av_sigmaI/netI    0.1065
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            32427
_diffrn_reflns_theta_full        25.93
_diffrn_reflns_theta_max         25.93
_diffrn_reflns_theta_min         1.96
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  5.20
_exptl_absorpt_coefficient_mu    2.981
_exptl_absorpt_correction_T_max  0.8050
_exptl_absorpt_correction_T_min  0.7143
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Coppens et al. 1965'
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3880
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.643
_refine_diff_density_min         -0.582
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.729
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     450
_refine_ls_number_reflns         8207
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.729
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0299
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0354P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0697
_refine_ls_wR_factor_ref         0.0709
_reflns_number_gt                5080
_reflns_number_total             8207
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om7011024-file001.cif
_cod_data_source_block           5b
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4070880