Substituted quinoline quinones as surrogates for the PQQ cofactor: an electrochemical and computational study.
Dorfner, Walter L.; Carroll, Patrick J.; Schelter, Eric J.; Organic letters 17 (2015) 1850–1853; doi:10.1021/acs.orglett.5b00486

data_1554864
_publ_section_title
;
 Substituted quinoline quinones as surrogates for the PQQ cofactor: an
 electrochemical and computational study.
;
_journal_issue                   8
_journal_name_full               'Organic letters'
_journal_page_first              1850
_journal_page_last               1853
_journal_paper_doi               10.1021/acs.orglett.5b00486
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C14 H11 N O7'
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_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
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_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(1)
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_diffrn_measurement_device       'CCD Area Detector'
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_diffrn_reflns_number            22320
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_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6916
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2007)'
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             632
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_refine_diff_density_max         0.175
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_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.2(6)
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0411P)^2^+0.2050P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0602
_refine_ls_wR_factor_ref         0.0607
_reflns_number_gt                2371
_reflns_number_total             2417
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol5b00486_si_002.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '_atom_site_symetry_multiplicity' was replaced with
'_atom_site_symmetry_multiplicity' as specified in the replacement
file
'/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/lists/replacement-tags.lst'.

Automatic conversion script
Id: cif_correct_tags 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'P n a 21   '
_cod_database_code               1554864