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_7129912
_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            'C72 H48 F12 I12 N6'
_chemical_formula_weight         2747.96
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_space_group_name_H-M_alt        'P -1'
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_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                89.9220(10)
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_cell_angle_gamma                60.309(2)
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_cell_measurement_temperature    99.98(16)
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_computing_cell_refinement       'CrysAlisPro 1.171.41.90a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.90a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.90a (Rigaku OD, 2020)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      99.98(16)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.813
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_av_unetI/netI     0.0322
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.813
_diffrn_reflns_limit_h_max       21
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_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            89851
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_diffrn_reflns_point_group_measured_fraction_max 0.813
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.078
_diffrn_reflns_theta_min         2.203
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    3.912
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.777608
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.90a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.892
_exptl_crystal_description       fragment
_exptl_crystal_F_000             2532
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_exptl_crystal_size_min          0.189
_refine_diff_density_max         2.391
_refine_diff_density_min         -2.017
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     925
_refine_ls_number_reflns         25176
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0393
_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^)+(0.0144P)^2^+26.0084P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0837
_refine_ls_wR_factor_ref         0.0875
_reflns_Friedel_coverage         0.000
_reflns_number_gt                20622
_reflns_number_total             25176
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2cc00799a2.cif
_cod_data_source_block           pms4_auto_sq
_cod_original_cell_volume        4823.73(16)
_cod_database_code               7129912
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              41337
_shelx_hkl_checksum              56339
_shelx_fab_checksum              80882