Mechanism of the Rhodium-Catalyzed Silylation of Arene C-H Bonds.
Cheng, Chen; Hartwig, John F.; Journal of the American Chemical Society 136 (2014) 12064–; doi:10.1021/ja505844k

data_4122405
_publ_section_title
;
 Mechanism of the Rhodium-Catalyzed Silylation of Arene C-H Bonds.
;
_journal_issue                   34
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12064
_journal_paper_doi               10.1021/ja505844k
_journal_volume                  136
_journal_year                    2014
_chemical_absolute_configuration ad
_chemical_formula_sum            'C57 H79 O16 P2 Rh Si3'
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; 
 hartwig54 
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_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
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_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
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_diffrn_source                   'microfocus sealed tube'
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_exptl_crystal_description       prism
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_refine_ls_abs_structure_details
; 
 Flack x determined using 5180 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   -0.038(9)
_refine_ls_extinction_method     none
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_refine_ls_shift/su_max          0.034
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0372P)^2^+1.0376P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0760
_refine_ls_wR_factor_ref         0.0786
_reflns_Friedel_coverage         0.927
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_reflns_Friedel_fraction_max     0.986
_reflns_number_gt                11563
_reflns_number_total             12412
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja505844k_si_001.cif
_cod_data_source_block           hartwig54
_cod_depositor_comments
;Adding full bibliography for 4122405.cif.

The following automatic conversions were performed:

'_space_group.centring_type' value 'primitive' was replaced with the
value 'P' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5642 2017-10-24 12:04:52Z antanas 
;
_cod_database_code               4122405
_shelx_estimated_absorpt_t_min   0.972
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