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_7246280
_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            'C51.3 H50.4 Cl2 N4 O12.2'
_chemical_formula_weight         989.05
_space_group_crystal_system      orthorhombic
_space_group_IT_number           63
_space_group_name_Hall           '-C 2c 2'
_space_group_name_H-M_alt        'C m c m'
_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                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.162(4)
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_cell_length_c                   14.286(2)
_cell_measurement_reflns_used    9948
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      72.48
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_cell_volume                     4897.0(13)
_computing_cell_refinement       'SAINT (Bruker AXS, 2015)'
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_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.24
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_diffrn_measured_fraction_theta_max 0.921
_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     0.0119
_diffrn_reflns_Laue_measured_fraction_full 0.925
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_diffrn_reflns_limit_h_max       30
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_diffrn_source                   'rotating-anode X-ray tube'
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_exptl_absorpt_process_details   'SADABS Sheldrick 1996'
_exptl_crystal_colour            colourless
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                2290
_reflns_number_total             2392
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           1c
_cod_depositor_comments
'Adding full bibliography for 7246277--7246281.cif.'
_cod_original_cell_volume        4896.9(12)
_cod_original_formula_sum        'C51.30 H50.40 Cl2 N4 O12.20'
_cod_database_code               7246280
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.778
_shelx_estimated_absorpt_t_max   0.844
_shelx_res_checksum              32271
_shelx_hkl_checksum              26435