Halogen-bonded cocrystals of N-salicylidene Schiff bases and iodoperfluorinated benzenes: hydroxyl oxygen as a halogen bond acceptor
Carletta, Andrea; Zbačnik, Marija; Vitković, Matea; Tumanov, Nikolay; Stilinović, Vladimir; Wouters, Johan; Cinčić, Dominik; CrystEngComm 20 (2018) 5332–; doi:10.1039/C8CE01145A

data_7231274
_publ_section_title
;
 Halogen-bonded cocrystals of N-salicylidene Schiff bases and
 iodoperfluorinated benzenes: hydroxyl oxygen as a halogen bond acceptor
;
_journal_issue                   36
_journal_name_full               CrystEngComm
_journal_page_first              5332
_journal_paper_doi               10.1039/C8CE01145A
_journal_volume                  20
_journal_year                    2018
_chemical_formula_moiety         'C19 H11 F4 I2 N O'
_chemical_formula_sum            'C19 H11 F4 I2 N O'
_chemical_formula_weight         599.09
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-07-06 deposited with the CCDC.
2018-08-02 downloaded from the CCDC.
;
_cell_angle_alpha                90.196(8)
_cell_angle_beta                 93.824(9)
_cell_angle_gamma                100.428(7)
_cell_formula_units_Z            1
_cell_length_a                   5.3298(5)
_cell_length_b                   5.9839(4)
_cell_length_c                   15.276(2)
_cell_measurement_reflns_used    1449
_cell_measurement_temperature    295
_cell_measurement_theta_max      26.3640
_cell_measurement_theta_min      4.5680
_cell_volume                     478.02(8)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      295
_diffrn_detector_area_resol_mean 16.3426
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0502
_diffrn_reflns_av_unetI/netI     0.0644
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            3293
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.996
_diffrn_reflns_theta_min         4.206
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    3.335
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.44081
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.081
_exptl_crystal_description       plate
_exptl_crystal_F_000             282
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.928
_refine_diff_density_min         -0.788
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2079
_refine_ls_number_restraints     92
_refine_ls_restrained_S_all      0.974
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0448
_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^)+(0.0389P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0896
_refine_ls_wR_factor_ref         0.1016
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1592
_reflns_number_total             2079
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce01145a2.cif
_cod_data_source_block           salan_14tfib
_cod_depositor_comments
'Adding full bibliography for 7231273--7231277.cif.'
_cod_original_cell_volume        478.01(8)
_cod_database_code               7231274
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              90388