Site-Selective Functionalization of Pyridinium Derivatives via Visible-Light-Driven Photocatalysis with Quinolinone.
Kim, Inwon; Kang, Gyumin; Lee, Kangjae; Park, Bohyun; Kang, Dahye; Jung, Hoimin; He, Yu-Tao; Baik, Mu-Hyun; Hong, Sungwoo; Journal of the American Chemical Society 141 (2019) 9239–9248; doi:10.1021/jacs.9b02013

data_4128725
_publ_section_title
;
 Site-Selective Functionalization of Pyridinium Derivatives via
 Visible-Light-Driven Photocatalysis with Quinolinone.
;
_journal_issue                   23
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9239
_journal_page_last               9248
_journal_paper_doi               10.1021/jacs.9b02013
_journal_volume                  141
_journal_year                    2019
_chemical_formula_sum            'C18 H16 N O P'
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_space_group_IT_number           14
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_cell_angle_beta                 92.782(6)
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_cell_length_c                   11.0063(13)
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_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      33.257
_cell_measurement_theta_min      3.161
_cell_volume                     1509.9(3)
_computing_cell_refinement       'Bruker SMART APEXll'
_computing_data_collection       'Bruker SMART APEXll'
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_computing_molecular_graphics    'SHELXL-2014/7 (Sheldrick, 2014)'
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_computing_structure_solution    SHELXTL
_diffrn_ambient_temperature      120(2)
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_diffrn_measured_fraction_theta_max 0.997
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_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_limit_l_min       -16
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_diffrn_reflns_theta_min         2.898
_diffrn_source                   'fine-focus sealed tube'
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_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
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_refine_diff_density_max         0.444
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         5793
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0469
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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^)+(0.0581P)^2^+0.5858P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1063
_refine_ls_wR_factor_ref         0.1129
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4978
_reflns_number_total             5793
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja9b02013_si_002.cif
_cod_data_source_block           p21c_a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'MULTI-SCAN' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4128725
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.935
_shelx_estimated_absorpt_t_max   0.972
_shelx_res_checksum              54514
_shelx_hkl_checksum              26839