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_4124188
_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         'C31 H29 N2, Cl, 2(H2 O)'
_chemical_formula_sum            'C31 H33 Cl N2 O2'
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_cell_measurement_theta_min      2.353
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_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
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_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
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_diffrn_ambient_temperature      150(2)
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_diffrn_measurement_device_type  'Bruker Apex 2000 CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
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_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_l_min       -16
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_diffrn_reflns_theta_max         25.00
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_exptl_absorpt_coefficient_mu    0.174
_exptl_absorpt_correction_T_max  0.831
_exptl_absorpt_correction_T_min  0.460
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
absorption correction based on 3920 reflections(SADABS);Rint 0.1060 before
correction and 0.0444 after.
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
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_refine_ls_extinction_method     none
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_refine_ls_R_factor_all          0.0905
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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
'calc w=1/[\s^2^(Fo^2^)+(0.0737P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1391
_refine_ls_wR_factor_ref         0.1554
_reflns_number_gt                2930
_reflns_number_total             4455
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja5b04858_si_006.cif
_cod_data_source_block           13084
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_sg_symbol_H-M      P-1
_cod_database_code               4124188