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_2022438
_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, C3 H8 N2 S'
_chemical_formula_moiety         'C6 F4 I2, C3 H8 N2 S'
_chemical_formula_sum            'C9 H8 F4 I2 N2 S'
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_chemical_name_systematic
;
1,3-Dimethylthiourea--1,2-diiodo-3,4,5,6-tetrafluorobenzene (1/1)
;
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/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_b                   7.9283(3)
_cell_length_c                   14.3228(4)
_cell_measurement_reflns_used    8185
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      3.08
_cell_volume                     1365.35(8)
_computing_cell_refinement
;
SAINT (Bruker, 2017)
;
_computing_data_collection
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APEX3 (Bruker, 2017)
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_computing_data_reduction
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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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_computing_structure_solution
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SHELXT2018 (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.981
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_diffrn_reflns_theta_max         28.287
_diffrn_reflns_theta_min         2.879
_diffrn_source                   'Incoatec I\mS'
_diffrn_source_current           1.0
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_diffrn_source_voltage           50.0
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_exptl_absorpt_process_details
;
(SADABS; Bruker, 2017)
;
_exptl_crystal_colour            colourless
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_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
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_exptl_crystal_size_max          0.242
_exptl_crystal_size_mid          0.209
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
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_refine_ls_number_reflns         3328
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.0161
_refine_ls_R_factor_gt           0.0150
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0068P)^2^+0.7322P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     'I > 2\s(I)'
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_shelx_estimated_absorpt_t_min   0.390
_shelx_estimated_absorpt_t_max   0.602
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