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_4117578
_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         'C13 H10 N Se2'
_chemical_formula_sum            'C13 H10 N Se2'
_chemical_formula_weight         338.14
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                74.780(8)
_cell_angle_beta                 82.647(9)
_cell_angle_gamma                89.84
_cell_formula_units_Z            4
_cell_length_a                   9.0033(15)
_cell_length_b                   10.0187(14)
_cell_length_c                   14.8110(19)
_cell_measurement_temperature    293(2)
_cell_volume                     1277.8(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1999)'
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0.3
_diffrn_measured_fraction_theta_full 0.657
_diffrn_measured_fraction_theta_max 0.657
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_av_sigmaI/netI    0.0021
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       0
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_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.44
_diffrn_standards_interval_count 0.0391
_diffrn_standards_interval_time  0.0664
_diffrn_standards_number         6053
_exptl_absorpt_coefficient_mu    5.758
_exptl_absorpt_correction_T_max  0.9058
_exptl_absorpt_correction_T_min  0.7629
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.758
_exptl_crystal_description       'needle shape'
_exptl_crystal_F_000             652
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.299
_refine_diff_density_min         -1.127
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         4096
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      6.280
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0558
_refine_ls_shift/su_max          1.626
_refine_ls_shift/su_mean         0.061
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0760P)^2^+2.5640P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1564
_refine_ls_wR_factor_ref         0.1564
_reflns_number_gt                4095
_reflns_number_total             4096
_reflns_threshold_expression     >2\s(I)
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