Characteristic redshift and intensity enhancement as far-IR fingerprints of the halogen bond involving aromatic donors
Vasylyeva, Vera; Catalano, Luca; Nervi, Carlo; Gobetto, Roberto; Metrangolo, Pierangelo; Resnati, Giuseppe; CrystEngComm 18 (2016) 2247–; doi:10.1039/C5CE02385H

data_7223958
_publ_section_title
;
 Characteristic redshift and intensity enhancement as far-IR fingerprints
 of the halogen bond involving aromatic donors
;
_journal_issue                   13
_journal_name_full               CrystEngComm
_journal_page_first              2247
_journal_paper_doi               10.1039/C5CE02385H
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C6 F5 I, C5 H5 N'
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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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;
2015-10-23 deposited with the CCDC.
2016-01-12 downloaded from the CCDC.
;
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_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      223(2)
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_diffrn_measured_fraction_theta_max 0.993
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0208
_diffrn_reflns_av_unetI/netI     0.0108
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_exptl_crystal_colour            colourless
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_exptl_crystal_size_min          0.2
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_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
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_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.0107P)^2^+1.2928P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_total             2713
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           vv11_P21c
_cod_depositor_comments
'Adding full bibliography for 7223958--7223961.cif.'
_cod_database_code               7223958
_shelxl_version_number           2013-4
_shelx_res_checksum              16558