Multiple intermolecular interactions in guest inclusion by acyclic host compounds
Kawahata, Masatoshi; Yamamoto, Haruka; Tominaga, Masahide; Yamaguchi, Kentaro; CrystEngComm 25 (2023) 6137–6143; doi:10.1039/D3CE00775H

data_7247594
_publ_section_title
;
 Multiple intermolecular interactions in guest inclusion by acyclic host
 compounds
;
_journal_issue                   44
_journal_name_full               CrystEngComm
_journal_page_first              6137
_journal_page_last               6143
_journal_paper_doi               10.1039/D3CE00775H
_journal_volume                  25
_journal_year                    2023
_chemical_formula_sum            'C22 H22 N2 O6'
_chemical_formula_weight         410.41
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-06-06 deposited with the CCDC.	2023-10-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.490(4)
_cell_angle_gamma                90
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_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      79.52
_cell_measurement_theta_min      3.44
_cell_volume                     1863.6(3)
_computing_cell_refinement       'SAINT (Bruker AXS, 2015)'
_computing_data_collection       'APEX3 (Bruker AXS, 2015)'
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_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.24
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_diffrn_measured_fraction_theta_max 0.949
_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  0.0262
_diffrn_reflns_av_unetI/netI     0.0195
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.949
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_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            22303
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         79.134
_diffrn_reflns_theta_min         4.780
_diffrn_source                   'rotating-anode X-ray tube'
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_exptl_absorpt_correction_T_max  0.8769
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_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS Sheldrick 1996'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
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_refine_diff_density_min         -0.194
_refine_diff_density_rms         0.040
_refine_ls_extinction_coef       0.0088(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     278
_refine_ls_number_reflns         3832
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0350
_refine_ls_R_factor_gt           0.0350
_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^)+(0.0353P)^2^+1.0597P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0874
_refine_ls_wR_factor_ref         0.0874
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3827
_reflns_number_total             3832
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ce00775h2.cif
_cod_data_source_block           1d
_cod_depositor_comments
'Adding full bibliography for 7247591--7247596.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7247594
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.842
_shelx_estimated_absorpt_t_max   0.842
_shelx_res_checksum              67768