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_4125841
_publ_section_title
;
 \b-Carboline Amides as Intrinsic Directing Groups for C(sp(2))-H
 Functionalization.
;
_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
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_chemical_name_common            HV-05-033
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_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
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_cell_length_c                   19.3730(11)
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_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      68.26
_cell_measurement_theta_min      3.07
_cell_volume                     5231.7(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
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_diffrn_measurement_device_type  'Bruker APEX-II CCD'
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_diffrn_refln_scan_rate          10
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_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
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_diffrn_source                   'microfocus rotating anode'
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_exptl_absorpt_correction_T_max  0.929
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_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0809P)^2^+4.9805P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1527
_refine_ls_wR_factor_ref         0.1674
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7469
_reflns_number_total             9618
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja6b12569_si_003.cif
_cod_data_source_block           sarpong136
_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 

2020-07-21
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum        'C67 H58 N6 O2'
_cod_original_formula_units_Z    4
_cod_original_formula_weight     979.19
_cod_database_code               4125841
_shelx_shelxl_version_number     2016/5
_shelx_estimated_absorpt_t_min   0.966
_shelx_estimated_absorpt_t_max   0.983
_shelx_res_checksum              3714
_shelx_hkl_checksum              81715