1,3,5-Tri(iodoethynyl)-2,4,6-trifluorobenzene: halogen-bonded frameworks and NMR spectroscopic analysis
Szell, Patrick M. J.; Gabidullin, Bulat; Bryce, David L.; Acta Crystallographica Section B 73 (2017) –; doi:10.1107/S2052520617000944

data_2108031
_publ_section_title
;
 1,3,5-Tri(iodoethynyl)-2,4,6-trifluorobenzene: halogen-bonded frameworks
 and NMR spectroscopic analysis
;
_journal_coeditor_code           XM5005
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2052520617000944
_journal_volume                  73
_journal_year                    2017
_chemical_formula_moiety         'C12 F3 I3, C10 H24 N, Br'
_chemical_formula_sum            'C22 H24 Br F3 I3 N'
_chemical_formula_weight         820.03
_chemical_melting_point          453
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
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_cell_measurement_theta_min      2.38
_cell_volume                     11192(3)
_computing_cell_refinement       'APEX II, Bruker (2009)'
_computing_data_collection       'APEX II, Bruker (2009)'
_computing_data_reduction        'XPREP, Bruker (2009)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'
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_diffrn_ambient_temperature      200(2)
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_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_h_min       -37
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_diffrn_reflns_theta_max         25.249
_diffrn_reflns_theta_min         1.442
_exptl_absorpt_coefficient_mu    4.808
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5778
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker (2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.947
_exptl_crystal_description       plate
_exptl_crystal_F_000             6144
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.060
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_refine_diff_density_min         -0.716
_refine_ls_extinction_method     none
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_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0634P)^2^] where P=(Fo^2^+2Fc^2^)/3'
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_refine_ls_wR_factor_gt          0.1105
_refine_ls_wR_factor_ref         0.1378
_reflns_number_gt                5235
_reflns_number_total             10111
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            xm5005sup1.cif
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_cod_database_fobs_code          2108031
_shelx_estimated_absorpt_t_min   0.620
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