Polymorphism and phase transformation in the dimethyl sulfoxide solvate of 2,3,5,6-tetrafluoro-1,4-diiodobenzene
Bond, Andrew D.; Truscott, Chris L.; Acta Crystallographica Section C 76 (2020) 524–529; doi:10.1107/S2053229620005690

data_2022104
_publ_section_title
;
 Polymorphism and phase transformation in the dimethyl sulfoxide solvate
 of 2,3,5,6-tetrafluoro-1,4-diiodobenzene
;
_journal_coeditor_code           SK3750
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              524
_journal_page_last               529
_journal_paper_doi               10.1107/S2053229620005690
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          'C6 F4 I2, C2 H6 O S'
_chemical_formula_moiety         'C6 F4 I2, C2 H6 O S'
_chemical_formula_sum            'C8 H6 F4 I2 O S'
_chemical_formula_weight         479.99
_chemical_name_systematic
;
2,3,5,6-Tetrafluoro-1,4-diiodobenzene dimethyl sulfoxide
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 90
_cell_angle_gamma                90
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_cell_length_c                   4.6463(2)
_cell_measurement_reflns_used    21867
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.00
_cell_volume                     1271.65(11)
_computing_cell_refinement
;
HKL SCALEPACK (Otwinowski & Minor, 1997)
;
_computing_data_collection
;
COLLECT (Nonius, 1998)
;
_computing_data_reduction
;
HKL DENZO and SCALEPACK (Otwinowski & Minor, 1997)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>, 2020)
;
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;
SHELXL2018 (Sheldrick, 2015b)
;
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;
SHELXL2018 (Sheldrick, 2015b)
;
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;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      180(2)
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_diffrn_measured_fraction_theta_max 0.979
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_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         3.706
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    5.135
_exptl_absorpt_correction_T_max  0.464
_exptl_absorpt_correction_T_min  0.411
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_exptl_absorpt_process_details
;
(SORTAV; Blessing, 1995)
;
_exptl_crystal_colour            colourless
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_refine_ls_number_restraints     0
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_refine_ls_R_factor_all          0.0637
_refine_ls_R_factor_gt           0.0333
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0432P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.0862
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_shelx_estimated_absorpt_t_max   0.533
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