Switching of “Rollover Pathway” in Rhodium(III)-Catalyzed C–H Activation of Chelating Molecules
Ghorai, Debasish; Dutta, Champak; Choudhury, Joyanta; ACS Catalysis  (2015) 709–; doi:10.1021/acscatal.5b02540

data_4513778
_publ_section_title
;
 Switching of &#x201C;Rollover Pathway&#x201D; in Rhodium(III)-Catalyzed
 C--H Activation of Chelating Molecules
;
_journal_name_full               'ACS Catalysis'
_journal_page_first              709
_journal_paper_doi               10.1021/acscatal.5b02540
_journal_year                    2015
_chemical_formula_sum            'C18 H26 F6 N3 P'
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_symmetry_space_group_name_Hall  '-P 2ybc'
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_atom_sites_solution_hydrogens   geom
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_cell_length_c                   15.403(4)
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_cell_measurement_temperature    160(2)
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_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
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_diffrn_reflns_Laue_measured_fraction_full 0.912
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_diffrn_reflns_limit_l_min       -17
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_diffrn_reflns_theta_max         24.455
_diffrn_reflns_theta_min         2.390
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_exptl_absorpt_coefficient_mu    0.191
_exptl_absorpt_correction_T_max  0.969
_exptl_absorpt_correction_T_min  0.951
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_description       Needle
_exptl_crystal_F_000             896
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_refine_ls_R_factor_all          0.0841
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_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^)+(0.0100P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1058
_refine_ls_wR_factor_ref         0.1079
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_reflns_number_gt                2594
_reflns_number_total             3465
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cs5b02540_si_002.cif
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_cod_database_code               4513778
_shelx_estimated_absorpt_t_min   0.976
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_shelx_res_checksum              60520
_shelx_hkl_checksum              74226