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_7251094
_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            'C26 H28 N2 O8'
_chemical_formula_weight         496.50
_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   mixed
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2025-06-02 deposited with the CCDC.	2025-10-13 downloaded from the CCDC.
;
_cell_angle_alpha                91.671(4)
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_cell_angle_gamma                100.318(4)
_cell_formula_units_Z            2
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_cell_length_b                   10.510(2)
_cell_length_c                   15.782(3)
_cell_measurement_reflns_used    9919
_cell_measurement_temperature    100(2)
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_cell_volume                     1147.9(4)
_computing_cell_refinement       'SAINT (Bruker AXS, 2015)'
_computing_data_collection       'APEX3 (Bruker AXS, 2015)'
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_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.24
_diffrn_measured_fraction_theta_full 0.920
_diffrn_measured_fraction_theta_max 0.872
_diffrn_measurement_device_type  'BrukerD8 goniometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           CuK\a
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_diffrn_reflns_av_unetI/netI     0.0386
_diffrn_reflns_Laue_measured_fraction_full 0.920
_diffrn_reflns_Laue_measured_fraction_max 0.872
_diffrn_reflns_limit_h_max       8
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_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
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_diffrn_reflns_limit_l_min       -19
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_diffrn_reflns_point_group_measured_fraction_full 0.920
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_diffrn_reflns_theta_min         6.931
_diffrn_source                   'rotating-anode X-ray tube'
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_exptl_absorpt_correction_T_max  0.8895
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_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS Sheldrick 1996'
_exptl_crystal_colour            colourless
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_exptl_crystal_description       prismatic
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0396P)^2^+0.6229P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     'I > 2\s(I)'
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_cod_depositor_comments
'Adding full bibliography for 7251093--7251096.cif.'
_cod_database_code               7251094
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_shelx_estimated_absorpt_t_min   0.841
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_shelx_res_checksum              51243