Highly efficient catalytic hydrosilylation of carbon dioxide by an N-heterocyclic carbene copper catalyst
Liang Zhang; Jianhua Cheng; Zhaomin Hou; Chem.Commun. 49 (2013) 4782–; doi:10.1039/c3cc41838c

data_7109309
_publ_section_title
;
 Highly efficient catalytic hydrosilylation of carbon dioxide by an
 N-heterocyclic carbene copper catalyst
;
_journal_name_full               Chem.Commun.
_journal_page_first              4782
_journal_paper_doi               10.1039/c3cc41838c
_journal_volume                  49
_journal_year                    2013
_chemical_formula_sum            'C28 H37 Cu N2 O2'
_chemical_formula_weight         497.14
_chemical_name_common            IPrCu(COOH)
_chemical_name_systematic
;
?
;
_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                70.744(5)
_cell_angle_beta                 86.134(7)
_cell_angle_gamma                85.896(5)
_cell_formula_units_Z            2
_cell_length_a                   9.798(3)
_cell_length_b                   10.814(3)
_cell_length_c                   16.337(6)
_cell_measurement_temperature    163(2)
_cell_volume                     1628.2(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      163(2)
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0252
_diffrn_reflns_av_sigmaI/netI    0.0577
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8138
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.32
_exptl_absorpt_coefficient_mu    0.691
_exptl_absorpt_correction_T_max  0.8572
_exptl_absorpt_correction_T_min  0.8194
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.014
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Fragment
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.23
_platon_squeeze_details
;
One disordered Benzene molecule per formual unit of
IPrCu(COOH) were not modelled and the disordered
density was taken into accountusing the SQUEEZE/PLATON procedure.
(Sluis, P. van der; Spek, A. L. Acta Crystallogr.1990, A46, 194?01)
as implemented in PLATON (Spek, A.L. ActaCrystallogr. 1990, A46,
C34; Spek, A.L. J. Appl. Cryst. 2003, 36, 7?3.PLATON -
a multipurpose crystallographic tool. Utrecht University,
Utrecht, The Netherlands).
;
_refine_diff_density_max         1.054
_refine_diff_density_min         -0.383
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         5523
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0741
_refine_ls_R_factor_gt           0.0558
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0732P)^2^+0.1203P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1296
_refine_ls_wR_factor_ref         0.1370
_reflns_number_gt                4174
_reflns_number_total             5523
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc41838c.txt
_cod_data_source_block           001
_cod_original_cell_volume        1628.1(9)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7109309