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_7057361
_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         'C6 F4 I2, C9 H7 N'
_chemical_formula_sum            'C15 H7 F4 I2 N'
_chemical_formula_weight         531.02
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_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
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_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-04-25 deposited with the CCDC.
2018-04-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_length_c                   14.0936(14)
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_cell_measurement_temperature    295(2)
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_cell_volume                     1598.8(3)
_computing_cell_refinement
;
        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
        (compiled Jun 10 2008,16:49:55)
;
_computing_data_collection
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        CrysAlis CCD, Oxford Diffraction Ltd.,
        Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
        (compiled Jun 10 2008,16:49:55)
;
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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)
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;
Oxford Diffraction Xcalibur CCD
diffractometer
;
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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^)+(0.0329P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                1633
_reflns_number_total             2788
_reflns_threshold_expression     'I > 2\s(I)'
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'Adding full bibliography for 7057346--7057365.cif.'
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