Regioselective Deiodination of Thyroxine by Iodothyronine Deiodinase Mimics: An Unusual Mechanistic Pathway Involving Cooperative Chalcogen and Halogen Bonding
Debasish Manna; Govindasamy Mugesh; Journal of the American Chemical Society 134 (2012) 4269–4279; doi:10.1021/ja210478k

data_4117576
_publ_section_title
;
 Regioselective Deiodination of Thyroxine by Iodothyronine Deiodinase
 Mimics: An Unusual Mechanistic Pathway Involving Cooperative Chalcogen
 and Halogen Bonding
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4269
_journal_page_last               4279
_journal_paper_doi               10.1021/ja210478k
_journal_volume                  134
_journal_year                    2012
_chemical_formula_moiety         'C14 H13 N Se2'
_chemical_formula_sum            'C14 H13 N Se2'
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_chemical_name_systematic
; 
 ? 
;
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_cell_angle_beta                 93.079(4)
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_cell_length_a                   10.8085(11)
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_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 0.3
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_diffrn_measured_fraction_theta_max 0.948
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_diffrn_measurement_method       'phi and omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_exptl_absorpt_process_details   sadabs
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_exptl_crystal_description       'needle shape'
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_refine_ls_extinction_method     none
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_refine_ls_number_parameters     155
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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^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
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_reflns_threshold_expression     >2\s(I)
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