Comparison of isomericmeta- andpara-diiodotetrafluorobenzene as halogen bond donors in crystal engineering
Bedeković, Nikola; Stilinović, Vladimir; Friščić, Tomislav; Cinčić, Dominik; New Journal of Chemistry 42 (2018) 10584–; doi:10.1039/C8NJ01368C

data_7057360
_publ_section_title
;
 Comparison of isomericmeta- andpara-diiodotetrafluorobenzene as halogen
 bond donors in crystal engineering
;
_journal_issue                   13
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              10584
_journal_paper_doi               10.1039/C8NJ01368C
_journal_volume                  42
_journal_year                    2018
_chemical_formula_moiety         'C13 H9 N, C6 F4 I2'
_chemical_formula_sum            'C19 H9 F4 I2 N'
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_space_group_name_Hall           '-P 2yn'
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_symmetry_space_group_name_Hall  '-P 2yn'
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2018-04-25 deposited with the CCDC.
2018-04-27 downloaded from the CCDC.
;
_cell_angle_alpha                90.000(5)
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_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      31.3604
_cell_measurement_theta_min      3.9002
_cell_volume                     1781.3(13)
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        CrysAlis RED, Oxford Diffraction Ltd.,
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        (compiled Jun 10 2008,16:49:55)
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        CrysAlis CCD, Oxford Diffraction Ltd.,
        Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
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_computing_data_reduction
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        CrysAlis RED, Oxford Diffraction Ltd.,
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Oxford Diffraction Xcalibur CCD
diffractometer
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_diffrn_measurement_method       'omega scan'
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_diffrn_source                   'Enhance (Mo) X-ray Source'
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;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
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_exptl_crystal_size_min          0.35
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_restraints     0
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_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^)+(0.0270P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                2348
_reflns_number_total             3108
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj01368c2.cif
_cod_data_source_block           V13
_cod_depositor_comments
'Adding full bibliography for 7057346--7057365.cif.'
_cod_database_code               7057360
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