Catalytic CO2 Activation Assisted by Rhenium Hydride/B(C6F5)3 Frustrated Lewis Pairs-Metal Hydrides Functioning as FLP Bases
Yanfeng Jiang; Olivier Blacque; Thomas Fox; Heinz Berke; Journal of the American Chemical Society 135 (2013) 7751–7760; doi:10.1021/ja402381d

data_4119790
_publ_contact_author             'Dr. Blacque, Olivier'
_publ_contact_author_email       oblacque@aci.uzh.ch
_publ_contact_author_fax         '+41 44 63 54 681'
_publ_contact_author_phone       '+41 44 63 54 651'
_publ_section_title
;
 Catalytic CO2 Activation Assisted by Rhenium Hydride/B(C6F5)3 Frustrated
 Lewis Pairs-Metal Hydrides Functioning as FLP Bases
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7751
_journal_page_last               7760
_journal_paper_doi               10.1021/ja402381d
_journal_volume                  135
_journal_year                    2013
_chemical_formula_moiety         'C74 H86 B2 Br2 F30 N2 O6 P4 Re2'
_chemical_formula_sum            'C74 H86 B2 Br2 F30 N2 O6 P4 Re2'
_chemical_formula_weight         2347.17
_chemical_name_systematic
;
Bromo-bridged rhenium mononitrosyl tris(pentafluorophenyl)boron-formato
 bis(triisopropylphosphine) dimer
;
_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
_audit_update_record
;
2013-03-04 # Formatted by publCIF
;
_cell_angle_alpha                66.714(4)
_cell_angle_beta                 67.003(5)
_cell_angle_gamma                88.786(3)
_cell_formula_units_Z            1
_cell_length_a                   13.3460(7)
_cell_length_b                   13.8548(3)
_cell_length_c                   13.9495(7)
_cell_measurement_reflns_used    18882
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      32.65
_cell_measurement_theta_min      2.12
_cell_volume                     2153.7(2)
_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
; 
<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 10.3801
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Mova (Mo) x-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_av_sigmaI/netI    0.0353
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            39093
_diffrn_reflns_theta_full        30.51
_diffrn_reflns_theta_max         30.51
_diffrn_reflns_theta_min         2.13
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.925
_exptl_absorpt_correction_T_max  0.761
_exptl_absorpt_correction_T_min  0.527
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Version 1.171.35.11 (Agilent Technologies, 2011)
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            red
_exptl_crystal_density_diffrn    1.810
_exptl_crystal_description       prism
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.582
_refine_diff_density_min         -1.447
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     562
_refine_ls_number_reflns         13126
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0253
_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^)+(0.0166P)^2^+1.8107P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0493
_refine_ls_wR_factor_ref         0.0543
_reflns_number_gt                11344
_reflns_number_total             13126
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja402381d_si_002.cif
_cod_data_source_block           3a
_cod_database_code               4119790