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_2022445
_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 H16 N4 S2, C2 I4'
_chemical_formula_moiety         'C6 H16 N4 S2, C2 I4'
_chemical_formula_sum            'C5 H8 I4 N2 S'
_chemical_formula_weight         635.79
_chemical_name_systematic
;
1,3-Dimethylthiourea--1,1,2,2-tetraiodoethene (1/1)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
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Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
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_cell_length_a                   22.3783(3)
_cell_length_b                   4.32943(5)
_cell_length_c                   14.67541(19)
_cell_measurement_reflns_used    37161
_cell_measurement_temperature    99.9(5)
_cell_measurement_theta_max      29.1490
_cell_measurement_theta_min      1.4410
_cell_volume                     1357.93(3)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2020)
;
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CrysAlis PRO (Rigaku OD, 2020)
;
_computing_data_reduction
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CrysAlis PRO (Rigaku OD, 2020)
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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>)
;
_diffrn_ambient_temperature      99.9(5)
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;
(CrysAlis PRO; Rigaku OD, 2020)
;
_exptl_crystal_colour            colourless
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_exptl_crystal_density_method    'not measured'
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_exptl_crystal_size_mid          0.155
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_refine_ls_extinction_method     none
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_refine_ls_R_factor_all          0.0154
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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^)+(0.0137P)^2^+3.9553P] where P=(Fo^2^+2Fc^2^)/3'
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_reflns_threshold_expression     'I > 2\s(I)'
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_shelx_estimated_absorpt_t_min   0.240
_shelx_estimated_absorpt_t_max   0.362
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_cod_database_fobs_code 2022445