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_4070879
_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         'C44 H45 Br2 N2 O P2 Re'
_chemical_formula_sum            'C44 H45 Br2 N2 O P2 Re'
_chemical_formula_weight         1025.77
_chemical_name_systematic
; 
 [Cis-dibromo-cis(acetonitrile-nitrosyl)trans-tris(p-toluene)phosphine]
 rhenium
;
_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                79.551(14)
_cell_angle_beta                 86.688(14)
_cell_angle_gamma                76.017(14)
_cell_formula_units_Z            2
_cell_length_a                   10.8340(13)
_cell_length_b                   12.5413(15)
_cell_length_c                   15.6724(18)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      30.45
_cell_measurement_theta_min      2.75
_cell_volume                     2031.9(4)
_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 0.906
_diffrn_measured_fraction_theta_max 0.906
_diffrn_measurement_device_type  'Stoe IPDS diffractometer'
_diffrn_measurement_method       '\f rotation 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  0.0598
_diffrn_reflns_av_sigmaI/netI    0.0910
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            32318
_diffrn_reflns_theta_full        30.43
_diffrn_reflns_theta_max         30.43
_diffrn_reflns_theta_min         2.77
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  6.0
_exptl_absorpt_coefficient_mu    5.072
_exptl_absorpt_correction_T_max  0.8125
_exptl_absorpt_correction_T_min  0.3196
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Coppens et al. 1965'
_exptl_crystal_colour            light-orange
_exptl_crystal_density_diffrn    1.677
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1012
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.114
_refine_diff_density_min         -1.929
_refine_diff_density_rms         0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.817
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     476
_refine_ls_number_reflns         11163
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.818
_refine_ls_R_factor_all          0.0577
_refine_ls_R_factor_gt           0.0314
_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^)+(0.0280P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0618
_refine_ls_wR_factor_ref         0.0663
_reflns_number_gt                7730
_reflns_number_total             11163
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om7011024-file001.cif
_cod_data_source_block           2c
_cod_database_code               4070879