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_7223961
_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, C6 H16 N2'
_chemical_formula_sum            'C9 H8 F5 I N'
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'iodopentafluorobenzene tetramethylethylenediamine'
_chemical_name_systematic        'iodopentafluorobenzene and TMEDA (1:1)'
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_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
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_audit_update_record
;
2015-10-23 deposited with the CCDC.
2016-01-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_measurement_temperature    100(2)
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_cell_volume                     1136.75(11)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.996
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0178
_diffrn_reflns_av_unetI/netI     0.0201
_diffrn_reflns_Laue_measured_fraction_full 0.975
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_diffrn_reflns_limit_h_max       13
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_diffrn_reflns_limit_l_max       19
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_diffrn_reflns_theta_full        25.242
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_diffrn_reflns_theta_min         1.979
_exptl_absorpt_coefficient_mu    2.856
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.057
_exptl_crystal_description       undefinite
_exptl_crystal_F_000             668
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_exptl_crystal_size_min          0.1
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_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+1.4722P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                1919
_reflns_number_total             1996
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           LC_TMEDA_IF5_0m
_cod_depositor_comments
'Adding full bibliography for 7223958--7223961.cif.'
_cod_database_code               7223961
_shelxl_version_number           2013-4
_shelx_res_checksum              90810