The reaction of thiourea and 1,3-dimethylthiourea towards organoiodines: oxidative bond formation and halogen bonding
Peloquin, Andrew J.; Ragusa, Arianna C.; McMillen, Colin D.; Pennington, William T.; Acta Crystallographica Section C 77 (2021) –; doi:10.1107/S205322962100869X

data_2022439
_publ_section_title
;
 The reaction of thiourea and 1,3-dimethylthiourea towards organoiodines:
 oxidative bond formation and halogen bonding
;
_journal_coeditor_code           VP3021
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S205322962100869X
_journal_volume                  77
_journal_year                    2021
_chemical_formula_iupac          'C6 F4 I2, C H4 N2 S'
_chemical_formula_moiety         'C6 F4 I2, C H4 N2 S'
_chemical_formula_sum            'C7 H4 F4 I2 N2 S'
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_chemical_name_systematic
;
Thiourea--1,3-diiodo-2,4,5,6-tetrafluorobenzene (1/1)
;
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_space_group_name_Hall           '-P 2ac 2ab'
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_atom_sites_solution_hydrogens   difmap
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Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
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_cell_length_c                   23.4148(17)
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_cell_measurement_temperature    100(2)
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_computing_cell_refinement
;
SAINT (Bruker, 2017)
;
_computing_data_collection
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APEX3 (Bruker, 2017)
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SAINT (Bruker, 2017)
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Mercury (Macrae <i>et al.</i>, 2020)
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publCIF (Westrip, 2010) and OLEX2 (Dolomanov <i>et al.</i>,
2009)
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SHELXL2018 (Sheldrick, 2015<i>b</i>)
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SHELXT2018 (Sheldrick, 2015<i>a</i>)
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_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.995
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_diffrn_source                   'Incoatec I\mS'
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;
(SADABS; Bruker, 2017)
;
_exptl_crystal_colour            colourless
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_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
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_exptl_crystal_size_mid          0.142
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_refine_ls_R_factor_all          0.0210
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.0159P)^2^+1.4818P] where P=(Fo^2^+2Fc^2^)/3'
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_shelx_estimated_absorpt_t_min   0.111
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