Role of Low-Valent Rhenium Species in Catalytic Hydrosilylation Reactions with Oxorhenium Catalysts
Smeltz, Jessica L.; Boyle, Paul D.; Ison, Elon A.; Organometallics 31 (2012) 5994–; doi:10.1021/om300654q

data_4079293
_publ_section_title
;
 Role of Low-Valent Rhenium Species in Catalytic Hydrosilylation Reactions
 with Oxorhenium Catalysts
;
_journal_issue                   17
_journal_name_full               Organometallics
_journal_page_first              5994
_journal_paper_doi               10.1021/om300654q
_journal_volume                  31
_journal_year                    2012
_chemical_formula_sum            'C36 H22 F20 N6 O2 Re2'
_chemical_formula_weight         1323.00
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 108.979(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.0323(8)
_cell_length_b                   18.1028(11)
_cell_length_c                   16.0862(10)
_cell_measurement_reflns_used    9251
_cell_measurement_temperature    110
_cell_measurement_theta_max      35.30
_cell_measurement_theta_min      2.62
_cell_volume                     3864.1(4)
_computing_cell_refinement       SAINT
_computing_data_collection       Apex2
_computing_data_reduction        SAINT
_computing_molecular_graphics    NRCVAX
_computing_publication_material  cif2tables.py
_computing_structure_refinement  XL
_computing_structure_solution    XS
_diffrn_ambient_temperature      110
_diffrn_measured_fraction_theta_full 0.9996
_diffrn_measured_fraction_theta_max 0.867
_diffrn_measurement_device_type  'Bruker-Nonius Kappa Axis X8 Apex2'
_diffrn_measurement_method       'omega and phi 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  0.0553
_diffrn_reflns_av_sigmaI/netI    0.0572
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            160188
_diffrn_reflns_theta_full        35.83
_diffrn_reflns_theta_max         41.18
_diffrn_reflns_theta_min         2.60
_exptl_absorpt_coefficient_mu    6.401
_exptl_absorpt_correction_T_max  0.7157
_exptl_absorpt_correction_T_min  0.3937
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.274
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2504
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.516
_refine_diff_density_min         -1.867
_refine_diff_density_rms         0.246
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     597
_refine_ls_number_reflns         22298
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_gt           0.0333
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0314P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0648
_refine_ls_wR_factor_ref         0.0725
_reflns_number_gt                16274
_reflns_number_total             22298
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om300654q_si_002.cif
_cod_data_source_block           x10065
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4079293