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_4079292
_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            'C34 H22 F20 N10 Re2'
_chemical_formula_weight         1323.02
_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     other
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.750(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.932(4)
_cell_length_b                   18.058(6)
_cell_length_c                   16.132(5)
_cell_measurement_reflns_used    9942
_cell_measurement_temperature    110
_cell_measurement_theta_max      38.32
_cell_measurement_theta_min      2.62
_cell_volume                     3865(2)
_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
_diffrn_ambient_temperature      110
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.932
_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  0.0595
_diffrn_reflns_av_sigmaI/netI    0.0625
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            160762
_diffrn_reflns_theta_full        42.01
_diffrn_reflns_theta_max         43.96
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    6.398
_exptl_absorpt_correction_T_max  0.7931
_exptl_absorpt_correction_T_min  0.4552
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.273
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2504
_exptl_crystal_size_max          0.146
_exptl_crystal_size_mid          0.071
_exptl_crystal_size_min          0.038
_refine_diff_density_max         1.563
_refine_diff_density_min         -2.237
_refine_diff_density_rms         0.233
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     597
_refine_ls_number_reflns         28127
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.0713
_refine_ls_R_factor_gt           0.0338
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0192P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0500
_refine_ls_wR_factor_ref         0.0571
_reflns_number_gt                19336
_reflns_number_total             28127
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om300654q_si_002.cif
_cod_data_source_block           x12148
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4079292