Modelling flavoenzymatic charge transfer events: development of catalytic indole deuteration strategies.
Murray, Alexander T.; Challinor, Jonathan D.; Gulácsy, Christina E; Lujan, Cristina; Hatcher, Lauren E.; Pudney, Christopher R.; Raithby, Paul R.; John, Matthew P.; Carbery, David R.; Organic & biomolecular chemistry 14 (2016) 3787–3792; doi:10.1039/c6ob00361c

data_7155024
_publ_section_title
;
 Modelling flavoenzymatic charge transfer events: development of catalytic
 indole deuteration strategies.
;
_journal_issue                   15
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              3787
_journal_page_last               3792
_journal_paper_doi               10.1039/c6ob00361c
_journal_volume                  14
_journal_year                    2016
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 ?
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2015-12-16 deposited with the CCDC.
2016-03-15 downloaded from the CCDC.
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CrysAlisPro, Agilent Technologies,
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CrysAlisPro, Agilent Technologies,
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CrysAlisPro, Agilent Technologies,
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ORTEP-3 (Farrugia, 2012)
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SuperNova, Dual, Cu at zero, EosS2
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SuperNova (Mo) X-ray Source
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_exptl_absorpt_coefficient_mu    0.105
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CrysAlisPro, Agilent Technologies,
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Empirical absorption correction using spherical harmonics,
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_exptl_crystal_colour            shard
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_exptl_crystal_description       yellow
_exptl_crystal_F_000             1266
_exptl_crystal_size_max          0.2
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_exptl_crystal_size_min          0.11
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_refine_ls_extinction_coef       0.0052(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
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_refine_ls_R_factor_all          0.1510
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1044P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1802
_refine_ls_wR_factor_ref         0.2479
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5274
_reflns_number_total             10429
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ob00361c3.cif
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'Adding full bibliography for 7155024--7155025.cif.'
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_shelxl_version_number           2014-1
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