Rhodium(III)‒N-Heterocyclic Carbene-Driven Cascade C‒H Activation Catalysis
Ghorai, Debasish; Choudhury, Joyanta; ACS Catalysis 5 (2015) 2692–; doi:10.1021/acscatal.5b00243

data_4512855
_publ_section_title
;
 Rhodium(III)--N-Heterocyclic Carbene-Driven Cascade C--H Activation
 Catalysis
;
_journal_issue                   4
_journal_name_full               'ACS Catalysis'
_journal_page_first              2692
_journal_paper_doi               10.1021/acscatal.5b00243
_journal_volume                  5
_journal_year                    2015
_chemical_formula_sum            'C45 H31 F3 N2 O3 S'
_chemical_formula_weight         736.78
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                102.793(4)
_cell_angle_beta                 106.868(3)
_cell_angle_gamma                96.170(4)
_cell_formula_units_Z            2
_cell_length_a                   10.6172(5)
_cell_length_b                   12.7911(7)
_cell_length_c                   14.6372(7)
_cell_measurement_reflns_used    5978
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.404
_cell_measurement_theta_min      2.039
_cell_volume                     1823.39(17)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    SIR-92
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.904
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0772
_diffrn_reflns_av_unetI/netI     0.0909
_diffrn_reflns_Laue_measured_fraction_full 0.904
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            25491
_diffrn_reflns_point_group_measured_fraction_full 0.904
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.404
_diffrn_reflns_theta_min         2.039
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.149
_exptl_absorpt_correction_T_max  0.984
_exptl_absorpt_correction_T_min  0.965
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_description       prism
_exptl_crystal_F_000             764
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.110
_refine_diff_density_max         1.204
_refine_diff_density_min         -0.595
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       0.008(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.337
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     488
_refine_ls_number_reflns         5978
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.387
_refine_ls_R_factor_all          0.1744
_refine_ls_R_factor_gt           0.1189
_refine_ls_shift/su_max          5.152
_refine_ls_shift/su_mean         0.037
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3443
_refine_ls_wR_factor_ref         0.4055
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3184
_reflns_number_total             5978
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cs5b00243_si_004.cif
_cod_data_source_block           shelx
_cod_original_cell_volume        1823.39(16)
_cod_database_code               4512855
_shelx_estimated_absorpt_t_min   0.965
_shelx_estimated_absorpt_t_max   0.984
_shelxl_version_number           2014-3
_shelx_res_checksum              41335
_shelx_hkl_checksum              92283