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_7223959
_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 H7 N'
_chemical_formula_sum            'C12 H7 F5 I N'
_chemical_formula_weight         387.09
_chemical_melting_point          301(2)
_chemical_name_common            'iodopentafluorobenzene 3-methylpyridine'
_chemical_name_systematic
'iodopentafluorobenzene and 3-methylpyridine (1:1)'
_space_group_crystal_system      monoclinic
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_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
_audit_creation_method           SHELXL-2013
_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_angle_gamma                90
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_cell_measurement_reflns_used    4457
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.08
_cell_measurement_theta_min      2.25
_cell_volume                     1272.40(11)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.997
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0141
_diffrn_reflns_av_unetI/netI     0.0168
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6134
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.080
_diffrn_reflns_theta_min         2.289
_exptl_absorpt_coefficient_mu    2.562
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6337
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.021
_exptl_crystal_description       plate
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.2
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_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.337
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_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
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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^)+(0.0179P)^2^+0.6665P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0353
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_reflns_number_gt                2063
_reflns_number_total             2257
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5ce02385h2.cif
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_cod_depositor_comments
'Adding full bibliography for 7223958--7223961.cif.'
_cod_database_code               7223959
_shelxl_version_number           2013-4
_shelx_res_checksum              55817