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_4119463
_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         'C18 H44 Br2 N O2 P2 Re, 2(C4 H8 O)'
_chemical_formula_sum            'C26 H60 Br2 N O4 P2 Re'
_chemical_formula_weight         858.70
_chemical_name_systematic
;
Aqua(dibromo)(nitrosyl-\k<i>N</i>){bis[tris(1-methylethyl)phosphane]}rhenium(I)
tetrahydrofuran disolvate
;
_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                 93.608(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.4412(2)
_cell_length_b                   22.9354(3)
_cell_length_c                   13.1231(2)
_cell_measurement_reflns_used    32112
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      32.77
_cell_measurement_theta_min      2.59
_cell_volume                     3436.79(9)
_computing_cell_refinement
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CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.33.55
;
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CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.33.55
;
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CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.33.55
;
_computing_molecular_graphics
; ORTEP-3 for Windows, Version 2.01.
  Farrugia, L. J. (1997). J. Appl. Cryst. 30, 565.
;
_computing_publication_material
; WinGX -- An integrated system of Windows programs for the solution,
 refinement and analysis of single crystal x-ray diffraction data.
 Farrugia, L. J. (1999). J. Appl. Cryst. 32, 837-838.
 SHELXL97. Program for crystal structure refinement.
 Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122.
 PLATON for Windows.
 Spek, A. L. (2003). J. Appl. Cryst. 36, 7-13. 
;
_computing_structure_refinement
; SHELXL97. Program for crystal structure refinement.
  Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122.
;
_computing_structure_solution
; SHELXS97. Program for Crystal Structure solution.
  Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122.  
;
_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
; Goniometer Xcalibur, detector: Ruby
Oxford Diffraction (2007). Oxford Diffraction Ltd.,
Xcalibur CCD system
;
_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  0.0384
_diffrn_reflns_av_sigmaI/netI    0.0335
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            63386
_diffrn_reflns_theta_full        30.51
_diffrn_reflns_theta_max         30.51
_diffrn_reflns_theta_min         2.60
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.983
_exptl_absorpt_correction_T_max  0.703
_exptl_absorpt_correction_T_min  0.165
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.33.55
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
[Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897]
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.660
_exptl_crystal_description       plate
_exptl_crystal_F_000             1720
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.07
_refine_diff_density_max         2.210
_refine_diff_density_min         -1.517
_refine_diff_density_rms         0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.155
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         10489
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.155
_refine_ls_R_factor_all          0.0535
_refine_ls_R_factor_gt           0.0403
_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^)+(0.0216P)^2^+23.7558P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0948
_refine_ls_wR_factor_ref         0.0973
_reflns_number_gt                8513
_reflns_number_total             10489
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja400135d_si_002.cif
_cod_data_source_block           2a
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4119463