Experimental and DFT Studies Explain Solvent Control of C-H Activation and Product Selectivity in the Rh(III)-Catalyzed Formation of Neutral and Cationic Heterocycles.
Davies, David L.; Ellul, Charles E.; Macgregor, Stuart A.; McMullin, Claire L.; Singh, Kuldip; Journal of the American Chemical Society 137 (2015) 9659–9669; doi:10.1021/jacs.5b04858

data_4124185
_publ_section_title
;
 Experimental and DFT Studies Explain Solvent Control of C-H Activation
 and Product Selectivity in the Rh(III)-Catalyzed Formation of Neutral and
 Cationic Heterocycles.
;
_journal_issue                   30
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9659
_journal_page_last               9669
_journal_paper_doi               10.1021/jacs.5b04858
_journal_volume                  137
_journal_year                    2015
_chemical_formula_moiety         'C17 H21 N2,P F6'
_chemical_formula_sum            'C17 H21 F6 N2 P'
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_symmetry_space_group_name_Hall  'C -2yc'
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_cell_angle_gamma                90.00
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_cell_length_c                   7.964(3)
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_cell_measurement_temperature    150(2)
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_cell_measurement_theta_min      2.755
_cell_volume                     1717.6(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
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_diffrn_measurement_device_type  'Bruker Apex 2000 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
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_diffrn_reflns_limit_l_min       -9
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_diffrn_reflns_theta_max         25.99
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_exptl_absorpt_coefficient_mu    0.225
_exptl_absorpt_correction_T_max  0.862
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_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
absorption correction based on 2827 reflections(SADABS);Rint 0.1519 before
correction and 0.0429 after.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.44
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_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
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_refine_ls_number_reflns         3250
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_refine_ls_restrained_S_all      0.922
_refine_ls_R_factor_all          0.0704
_refine_ls_R_factor_gt           0.0489
_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^)+(0.0292P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0863
_refine_ls_wR_factor_ref         0.0940
_reflns_number_gt                2426
_reflns_number_total             3250
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja5b04858_si_003.cif
_cod_data_source_block           12104
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 4124183--4124188.cif.
;
_cod_original_cell_volume        1717.6(11)
_cod_original_sg_symbol_H-M      Cc
_cod_database_code               4124185