To "Rollover" or Not? Stereoelectronically Guided C-H Functionalization Pathways from Rhodium-Abnormal NHC Intermediates.
Dutta, Champak; Ghorai, Debasish; Choudhury, Joyanta; ACS omega 3 (2018) 1614–1620; doi:10.1021/acsomega.7b01846

data_4516017
_publ_section_title
;
 To &quot;Rollover&quot; or Not? Stereoelectronically Guided C-H
 Functionalization Pathways from Rhodium-Abnormal NHC Intermediates.
;
_journal_issue                   2
_journal_name_full               'ACS omega'
_journal_page_first              1614
_journal_page_last               1620
_journal_paper_doi               10.1021/acsomega.7b01846
_journal_volume                  3
_journal_year                    2018
_chemical_formula_sum            'C24 H22 F6 N3 P'
_chemical_formula_weight         497.41
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 116.068(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   24.1002(10)
_cell_length_b                   15.1276(6)
_cell_length_c                   13.5007(6)
_cell_measurement_reflns_used    8111
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      27.11
_cell_measurement_theta_min      2.63
_cell_volume                     4421.4(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      140(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0705
_diffrn_reflns_av_unetI/netI     0.0551
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            26364
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.178
_diffrn_reflns_theta_min         2.628
_exptl_absorpt_coefficient_mu    0.193
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_description       plate
_exptl_crystal_F_000             2048
_refine_diff_density_max         1.336
_refine_diff_density_min         -0.672
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.313
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         4881
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.313
_refine_ls_R_factor_all          0.1074
_refine_ls_R_factor_gt           0.0688
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1862
_refine_ls_wR_factor_ref         0.2046
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3392
_reflns_number_total             4881
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            3a.cif
_cod_data_source_block           TR1_a
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4516017
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              16120
_shelx_hkl_checksum              91127