The "Catalytic Nitrosyl Effect": NO Bending Boosting the Efficiency of Rhenium Based Alkene Hydrogenations
Yanfeng Jiang; Birgitta Schirmer; Olivier Blacque; Thomas Fox; Stefan Grimme; Heinz Berke; Journal of the American Chemical Society 135 (2013) 4088–4102; doi:10.1021/ja400135d

data_4119465
_publ_section_title
;
 The "Catalytic Nitrosyl Effect": NO Bending Boosting the Efficiency of
 Rhenium Based Alkene Hydrogenations
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4088
_journal_page_last               4102
_journal_paper_doi               10.1021/ja400135d
_journal_volume                  135
_journal_year                    2013
_chemical_formula_moiety         'C37 H66 I2 N O2 P2 Re, 0.5(C6 H6)'
_chemical_formula_sum            'C40 H69 I2 N O2 P2 Re'
_chemical_formula_weight         1097.91
_chemical_name_systematic
; Carbonyl(diiodo)(nitrosyl-\k<i>N</i>)[bis(triscyclohexylphosphane]}rhenium(I)
benzene hemisolvate
;
_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                65.381(2)
_cell_angle_beta                 83.432(2)
_cell_angle_gamma                84.290(2)
_cell_formula_units_Z            2
_cell_length_a                   10.9949(2)
_cell_length_b                   14.1494(3)
_cell_length_c                   15.0066(3)
_cell_measurement_reflns_used    32908
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      34.96
_cell_measurement_theta_min      2.58
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_computing_cell_refinement
;
CrysAlisPro, version 1.171.35.11 (Agilent, 2011)
;
_computing_data_collection
;
CrysAlisPro, version 1.171.35.11 (Agilent, 2011)
;
_computing_data_reduction
;
CrysAlisPro, version 1.171.35.11 (Agilent, 2011)
;
_computing_molecular_graphics
;
<i>ORTEP-3 for Windows</i> (Farrugia, 1997) and/or <i>Mercury</i> (Macrae et
al.,
2006)
;
_computing_publication_material
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<i>WinGX</i> (Farrugia, 1999), <i>PLATON for Windows</i> (Spek, 2003) and
<i>publCIF</i> (Westrip, 2010)
;
_computing_structure_refinement  ' SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    ' SHELXS97 (Sheldrick, 2008) '
_diffrn_ambient_temperature      183(2)
_diffrn_detector_area_resol_mean 10.4498
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Ruby'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) x-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0238
_diffrn_reflns_av_sigmaI/netI    0.0250
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            48217
_diffrn_reflns_theta_full        33.14
_diffrn_reflns_theta_max         33.14
_diffrn_reflns_theta_min         2.59
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.463
_exptl_absorpt_correction_T_max  0.567
_exptl_absorpt_correction_T_min  0.277
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Version 1.171.35.11 (Agilent, 2011)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid (1995).
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.732
_exptl_crystal_description       tablet
_exptl_crystal_F_000             1086
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.958
_refine_diff_density_min         -1.014
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         16022
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0234
_refine_ls_R_factor_gt           0.0200
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0163P)^2^+0.7521P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0434
_refine_ls_wR_factor_ref         0.0446
_reflns_number_gt                14806
_reflns_number_total             16022
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja400135d_si_004.cif
_cod_data_source_block           5b
_cod_original_cell_volume        2104.97(7)
_cod_database_code               4119465