Supramolecular Networks by Imine Halogen Bonding
Nieland, Esther; Komisarek, Daniel; Hohloch, Stephan; Wurst, Klaus; Vasylyeva, Vera; Weingart, Oliver; Schmidt, Bernd M.; Chemical Communications  (2022) –; doi:10.1039/D2CC00799A

data_7129910
_publ_section_title
;
 Supramolecular Networks by Imine Halogen Bonding
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC00799A
_journal_year                    2022
_chemical_formula_sum            'C61 H49 Cl3 F8 I4 N6'
_chemical_formula_weight         1632.01
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     shelxt
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-03-18 deposited with the CCDC.	2022-03-28 downloaded from the CCDC.
;
_cell_angle_alpha                96.972(2)
_cell_angle_beta                 106.882(2)
_cell_angle_gamma                91.054(2)
_cell_formula_units_Z            2
_cell_length_a                   14.6891(4)
_cell_length_b                   15.0515(2)
_cell_length_c                   15.8495(4)
_cell_measurement_reflns_used    34080
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.7200
_cell_measurement_theta_min      2.0990
_cell_volume                     3323.09(14)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.802
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0489
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.802
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            17048
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.802
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.039
_diffrn_reflns_theta_min         1.935
_diffrn_source                   'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.059
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75290
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.90a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.631
_exptl_crystal_description       prism
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.464
_exptl_crystal_size_mid          0.242
_exptl_crystal_size_min          0.180
_refine_diff_density_max         4.355
_refine_diff_density_min         -1.707
_refine_diff_density_rms         0.193
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     786
_refine_ls_number_reflns         17048
_refine_ls_number_restraints     267
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0663
_refine_ls_R_factor_gt           0.0559
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0965P)^2^+9.2023P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1598
_refine_ls_wR_factor_ref         0.1668
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13997
_reflns_number_total             17048
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2cc00799a2.cif
_cod_data_source_block           pms3cf8_auto_tw_sq
_cod_database_code               7129910
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              38190
_shelx_hkl_checksum              31178
_shelx_fab_checksum              1089