A Functional Synthetic Model for the Lanthanide-Dependent Quinoid Alcohol Dehydrogenase Active Site.
McSkimming, Alex; Cheisson, Thibault; Carroll, Patrick J.; Schelter, Eric J.; Journal of the American Chemical Society  (2017) –; doi:10.1021/jacs.7b12318

data_4127052
_publ_section_title
;
 A Functional Synthetic Model for the Lanthanide-Dependent Quinoid Alcohol
 Dehydrogenase Active Site.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.7b12318
_journal_year                    2017
_chemical_formula_moiety         'C48 H59 La N8 O13'
_chemical_formula_sum            'C48 H59 La N8 O13'
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_audit_creation_method
;
Olex2 1.2-dev
(compiled 2017.07.20 svn.r3457 for OlexSys, GUI svn.r5370)
;
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_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device       'CCD area detector'
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_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
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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^)+(0.0327P)^2^+0.4487P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja7b12318_si_002.cif
_cod_data_source_block           '[La(LQQ)(NO3)3]'
_cod_database_code               4127052
_shelx_shelxl_version_number     2014/7
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_shelx_estimated_absorpt_t_min   0.836
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