Copper-Mediated Reduction of CO2 with pinB-SiMe2Ph via CO2 Insertion into a Copper-Silicon Bond
Christian Kleeberg; Man Sing Cheung; Zhenyang Lin; Todd B. Marder; Journal of the American Chemical Society 133 (2011) 19060–19063; doi:10.1021/ja208969d

data_4107172
_publ_contact_author_address
;
 Technische Universitaet Braunschweig
 Institut fuer Anorganische und Analytische Chemie
 Hagenring 30
 38106 Braunschweig
 Germany
;
_publ_contact_author_email       ch.kleeberg@tu-braunschweig.de
_publ_contact_author_fax         '+49 (0) 531 391-5387'
_publ_contact_author_name        'Christian Kleeberg'
_publ_contact_author_phone       '+49 (0) 531 391-5312'
_publ_section_title
;
 Copper-Mediated Reduction of CO2 with pinB-SiMe2Ph via CO2 Insertion into
 a Copper-Silicon Bond
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              19060
_journal_page_last               19063
_journal_paper_doi               10.1021/ja208969d
_journal_volume                  133
_journal_year                    2011
_chemical_formula_moiety         'C35 H47 Cu N2 Si, 0.61(C7 H8), 0.39(C5 H12)'
_chemical_formula_sum            'C41.21 H56.57 Cu N2 Si'
_chemical_formula_weight         671.66
_chemical_name_common            '[(iPrNHC)Cu-SiMe2Ph]'
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 97.761(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.2902(2)
_cell_length_b                   20.1875(4)
_cell_length_c                   18.9985(2)
_cell_measurement_reflns_used    42057
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.7588
_cell_measurement_theta_min      2.2333
_cell_volume                     3910.47(12)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_publication_material  'WinGX v1.70.01 (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.1419
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur, Eos'
_diffrn_measurement_method       '\w 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  0.0483
_diffrn_reflns_av_sigmaI/netI    0.0239
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            158996
_diffrn_reflns_theta_full        29.50
_diffrn_reflns_theta_max         29.50
_diffrn_reflns_theta_min         2.24
_exptl_absorpt_coefficient_mu    0.618
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83036
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.141
_exptl_crystal_description       'irregular fragment'
_exptl_crystal_F_000             1443.7
_exptl_crystal_recrystallization_method
'Crystallised from a solution in PhMe layered with n-Pentane at -80 deg C'
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.41
_refine_diff_density_max         0.540
_refine_diff_density_min         -0.325
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     474
_refine_ls_number_reflns         10892
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_gt           0.0403
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0353P)^2^+2.3349P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0862
_refine_ls_wR_factor_ref         0.0913
_reflns_number_gt                9154
_reflns_number_total             10892
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ja208969d_si_005.cif
_cod_data_source_block           ck1ck
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4107172