Orientation of carbonyl groups in inclusion crystals formed from ketones with aromatic diimide-based macrocycles
Tominaga, Masahide; Nanbara, Sakito; Hyodo, Tadashi; Kawahata, Masatoshi; Yamaguchi, Kentaro; CrystEngComm 25 (2023) 1295–1300; doi:10.1039/D2CE01641A

data_7246279
_publ_section_title
;
 Orientation of carbonyl groups in inclusion crystals formed from ketones
 with aromatic diimide-based macrocycles
;
_journal_issue                   8
_journal_name_full               CrystEngComm
_journal_page_first              1295
_journal_page_last               1300
_journal_paper_doi               10.1039/D2CE01641A
_journal_volume                  25
_journal_year                    2023
_chemical_formula_sum            'C77 H84 N4 O13'
_chemical_formula_weight         1273.48
_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-2018/3
_audit_update_record
;
2022-12-07 deposited with the CCDC.	2023-01-27 downloaded from the CCDC.
;
_cell_angle_alpha                64.136(3)
_cell_angle_beta                 79.706(3)
_cell_angle_gamma                76.944(3)
_cell_formula_units_Z            2
_cell_length_a                   14.9566(14)
_cell_length_b                   14.9948(14)
_cell_length_c                   16.2793(15)
_cell_measurement_reflns_used    9149
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      79.08
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_cell_volume                     3186.9(5)
_computing_cell_refinement       'SAINT (Bruker AXS, 2015)'
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_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.24
_diffrn_measured_fraction_theta_full 0.934
_diffrn_measured_fraction_theta_max 0.886
_diffrn_measurement_device_type  'BrukerD8 goniometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
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_diffrn_reflns_av_unetI/netI     0.0253
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_diffrn_reflns_limit_h_max       18
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_diffrn_reflns_point_group_measured_fraction_full 0.934
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_diffrn_reflns_theta_min         3.046
_diffrn_source                   'rotating-anode X-ray tube'
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_exptl_absorpt_correction_T_min  0.8608
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS Sheldrick 1996'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.327
_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^)+(0.0476P)^2^+1.9186P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ce01641a2.cif
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_cod_depositor_comments
'Adding full bibliography for 7246277--7246281.cif.'
_cod_database_code               7246279
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_shelx_res_checksum              20335
_shelx_hkl_checksum              87743