β-Carboline Amides as Intrinsic Directing Groups for C(sp(2))-H Functionalization.
Viart, Hélène M-F; Bachmann, Andreas; Kayitare, William; Sarpong, Richmond; Journal of the American Chemical Society 139 (2017) 1325–1329; doi:10.1021/jacs.6b12569

data_4125840
_publ_section_title
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 \b-Carboline Amides as Intrinsic Directing Groups for C(sp(2))-H
 Functionalization.
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_journal_issue                   3
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1325
_journal_page_last               1329
_journal_paper_doi               10.1021/jacs.6b12569
_journal_volume                  139
_journal_year                    2017
_chemical_formula_sum            'C33 H38 N4 O Si'
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_space_group_name_H-M_alt        'P 1 21/n 1'
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_diffrn_reflns_limit_l_min       -48
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_diffrn_source                   'microfocus rotating anode'
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+88.9416P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2818
_refine_ls_wR_factor_ref         0.2911
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4295
_reflns_number_total             5593
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja6b12569_si_002.cif
_cod_data_source_block           sarpong125
_cod_depositor_comments
;
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_original_cell_volume        6007.1(6)
_cod_database_code               4125840
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_shelx_res_checksum              18679
_shelx_hkl_checksum              36444