Uncommon halogen bond motifs in cocrystals of aromatic amines and 1,4-diiodotetrafluorobenzene
Nemec, Vinko; Cinčić, Dominik; CrystEngComm 18 (2016) 7425–; doi:10.1039/C6CE01703G

data_7226293
_publ_section_title
;
 Uncommon halogen bond motifs in cocrystals of aromatic amines and
 1,4-diiodotetrafluorobenzene
;
_journal_issue                   39
_journal_name_full               CrystEngComm
_journal_page_first              7425
_journal_paper_doi               10.1039/C6CE01703G
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         '2(C13 H11 N O), C6 F4 I2'
_chemical_formula_sum            'C32 H22 F4 I2 N2 O2'
_chemical_formula_weight         796.31
_space_group_crystal_system      monoclinic
_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   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-07-18 deposited with the CCDC.
2016-08-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.781(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.4300(7)
_cell_length_b                   5.6597(4)
_cell_length_c                   31.140(2)
_cell_measurement_reflns_used    3213
_cell_measurement_temperature    295
_cell_measurement_theta_max      27.0
_cell_measurement_theta_min      3.8
_cell_volume                     1480.56(19)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      295
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
;
Oxford Diffraction Xcalibur CCD
diffractometer
;
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0432
_diffrn_reflns_av_unetI/netI     0.0536
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            14877
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_min         3.832
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.182
_exptl_absorpt_correction_T_max  0.83
_exptl_absorpt_correction_T_min  0.32
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   'N.W. Alcock (1970). Cryst. Computing, p271'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.786
_exptl_crystal_description       'thin plate'
_exptl_crystal_F_000             772
_exptl_crystal_size_max          0.736
_exptl_crystal_size_mid          0.291
_exptl_crystal_size_min          0.095
_refine_diff_density_max         0.621
_refine_diff_density_min         -0.428
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
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_refine_ls_restrained_S_all      0.898
_refine_ls_R_factor_all          0.0693
_refine_ls_R_factor_gt           0.0333
_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^)+(0.0505P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0905
_refine_ls_wR_factor_ref         0.0956
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1831
_reflns_number_total             3213
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ce01703g2.cif
_cod_data_source_block           4ab2_tfib
_cod_depositor_comments
'Adding full bibliography for 7226290--7226295.cif.'
_cod_original_cell_volume        1480.5(2)
_cod_database_code               7226293
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              8276