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_4070878
_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 H69 Br2 N2 O P2 Re), 2(C4 H8 O), C4 H8 O'
_chemical_formula_sum            'C88 H162 Br4 N4 O5 P4 Re2'
_chemical_formula_weight         2172.12
_chemical_name_systematic
; 
 [Cis-dibromo-cis(acetonitrilo-nitrosyl)-trans-bis(tricyclohexyl-
 phosphine)rhenium] tetrahydrofurane sesquisolvate
;
_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                106.501(16)
_cell_angle_beta                 93.603(15)
_cell_angle_gamma                96.888(16)
_cell_formula_units_Z            1
_cell_length_a                   9.9073(12)
_cell_length_b                   14.117(2)
_cell_length_c                   17.523(2)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      28.05
_cell_measurement_theta_min      2.20
_cell_volume                     2320.8(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 0.918
_diffrn_measured_fraction_theta_max 0.918
_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  0.0980
_diffrn_reflns_av_sigmaI/netI    0.2185
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            25597
_diffrn_reflns_theta_full        28.04
_diffrn_reflns_theta_max         28.04
_diffrn_reflns_theta_min         2.21
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  7.0
_exptl_absorpt_coefficient_mu    4.446
_exptl_absorpt_correction_T_max  0.9089
_exptl_absorpt_correction_T_min  0.7521
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Coppens et al. 1965'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1108
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.132
_refine_diff_density_min         -1.550
_refine_diff_density_rms         0.164
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.688
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     462
_refine_ls_number_reflns         10310
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      0.689
_refine_ls_R_factor_all          0.0932
_refine_ls_R_factor_gt           0.0409
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0203P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0771
_refine_ls_wR_factor_ref         0.0850
_reflns_number_gt                5474
_reflns_number_total             10310
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om7011024-file001.cif
_cod_data_source_block           2b
_cod_database_code               4070878