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_7223960
_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 Br F5, C5 H5 N'
_chemical_formula_sum            'C11 H5 Br F5 N'
_chemical_formula_weight         326.06
_chemical_melting_point          254.15
_chemical_name_common            'bromopentafluorobenzene pyridine'
_chemical_name_systematic        'bromopentafluorobenzene and pyridine (1:1)'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_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
_cell_angle_beta                 101.4780(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.8544(4)
_cell_length_b                   9.3356(4)
_cell_length_c                   14.0154(6)
_cell_measurement_reflns_used    4071
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.730
_cell_measurement_theta_min      3.205
_cell_volume                     1135.36(9)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.995
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0176
_diffrn_reflns_av_unetI/netI     0.0193
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5249
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.638
_exptl_absorpt_coefficient_mu    3.666
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5476
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.908
_exptl_crystal_description       cylindrical
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.237
_refine_diff_density_min         -0.241
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         1994
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0199
_refine_ls_R_factor_gt           0.0183
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0235P)^2^+0.4299P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0481
_refine_ls_wR_factor_ref         0.0487
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1868
_reflns_number_total             1994
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5ce02385h2.cif
_cod_data_source_block           vv13_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '-19' was changed to '254.15' - it
was converted from degrees Celsius(C) to Kelvins(K).

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7223958--7223961.cif.
;
_cod_database_code               7223960
_shelxl_version_number           2013-4
_shelx_res_checksum              11972