Tetrameric H-shaped assemblies as a motif in inclusion crystals of bent-shaped host molecules having nitrophenol moieties
Kawahata, Masatoshi; Makino, Hayahide; Hyodo, Tadashi; Tominaga, Masahide; Yamaguchi, Kentaro; CrystEngComm 27 (2025) 7655–7661; doi:10.1039/D5CE00655D

data_7251093
_publ_section_title
;
 Tetrameric H-shaped assemblies as a motif in inclusion crystals of
 bent-shaped host molecules having nitrophenol moieties
;
_journal_issue                   47
_journal_name_full               CrystEngComm
_journal_page_first              7655
_journal_page_last               7661
_journal_paper_doi               10.1039/D5CE00655D
_journal_volume                  27
_journal_year                    2025
_chemical_formula_sum            'C64 H84 N4 O17'
_chemical_formula_weight         1181.35
_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
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2025-10-06 deposited with the CCDC.	2025-10-13 downloaded from the CCDC.
;
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_cell_angle_beta                 81.557(8)
_cell_angle_gamma                74.642(8)
_cell_formula_units_Z            2
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_cell_length_b                   14.252(3)
_cell_length_c                   15.902(3)
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_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      72.68
_cell_measurement_theta_min      3.22
_cell_volume                     2950.4(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX6'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'OLEX2 (Dolomanov <i>et al.</i>, 2009)'
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_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_device_type  'Bruker D8 QUEST diffractometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0882
_diffrn_reflns_av_unetI/netI     0.0661
_diffrn_reflns_Laue_measured_fraction_full 0.964
_diffrn_reflns_Laue_measured_fraction_max 0.945
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            41702
_diffrn_reflns_point_group_measured_fraction_full 0.964
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_diffrn_reflns_theta_full        67.679
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_diffrn_reflns_theta_min         2.810
_diffrn_source                   'sealed x-ray tube'
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_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS Sheldrick 1996'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.110
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_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    mixed
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_refine_ls_R_factor_all          0.0946
_refine_ls_R_factor_gt           0.0735
_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^)+(0.1195P)^2^+1.0031P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1864
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_reflns_Friedel_coverage         0.000
_reflns_number_gt                8892
_reflns_number_total             11076
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ce00655d2.cif
_cod_data_source_block           1a
_cod_depositor_comments
'Adding full bibliography for 7251093--7251096.cif.'
_cod_original_cell_volume        2950.5(9)
_cod_database_code               7251093
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.918
_shelx_estimated_absorpt_t_max   0.925
_shelx_res_checksum              48293