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_7246278
_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            'C54 H48 Cl4 N4 O8'
_chemical_formula_weight         1022.76
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 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                90
_cell_angle_beta                 108.490(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.5518(11)
_cell_length_b                   18.9095(14)
_cell_length_c                   16.7038(12)
_cell_measurement_reflns_used    9653
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      79.41
_cell_measurement_theta_min      3.64
_cell_volume                     4658.6(6)
_computing_cell_refinement       'SAINT (Bruker AXS, 2015)'
_computing_data_collection       'APEX3 (Bruker AXS, 2015)'
_computing_data_reduction        'SAINT (Bruker AXS, 2015)'
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_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.24
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'BrukerD8 goniometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_av_unetI/netI     0.0142
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            68492
_diffrn_reflns_point_group_measured_fraction_full 0.995
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_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         79.663
_diffrn_reflns_theta_min         3.640
_diffrn_source                   'rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    2.831
_exptl_absorpt_correction_T_max  0.8408
_exptl_absorpt_correction_T_min  0.7233
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS Sheldrick 1996'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2128
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_exptl_crystal_size_min          0.080
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_refine_ls_extinction_method     none
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_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0355
_refine_ls_R_factor_gt           0.0344
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0493P)^2^+2.4473P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0936
_refine_ls_wR_factor_ref         0.0945
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9465
_reflns_number_total             9886
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ce01641a2.cif
_cod_data_source_block           2b
_cod_depositor_comments
'Adding full bibliography for 7246277--7246281.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7246278
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.765
_shelx_estimated_absorpt_t_max   0.805
_shelx_res_checksum              98903
_shelx_hkl_checksum              76147