Co-Inclusion of cyclic ethers and chloroform by a macrocycle with benzophenone-3,3′,4,4′-tetracarboxylic diimide units
Tominaga, Masahide; Mizuno, Kosuke; Yamamoto, Haruka; Hyodo, Tadashi; Yamaguchi, Kentaro; CrystEngComm  (2020) –; doi:10.1039/D0CE00221F

data_7240307
_publ_section_title
;
 Co-Inclusion of cyclic ethers and chloroform by a macrocycle with
 benzophenone-3,3&#x2032;,4,4&#x2032;-tetracarboxylic diimide units
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE00221F
_journal_year                    2020
_chemical_formula_sum            'C63 H56 Cl6 N4 O12'
_chemical_formula_weight         1273.81
_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
;
2020-02-10 deposited with the CCDC.	2020-04-03 downloaded from the CCDC.
;
_cell_angle_alpha                81.859(2)
_cell_angle_beta                 81.279(2)
_cell_angle_gamma                80.545(2)
_cell_formula_units_Z            1
_cell_length_a                   7.6120(5)
_cell_length_b                   12.0404(7)
_cell_length_c                   15.8636(10)
_cell_measurement_reflns_used    9742
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      78.44
_cell_measurement_theta_min      3.61
_cell_volume                     1407.40(15)
_computing_cell_refinement       'SAINT (Bruker AXS, 2015)'
_computing_data_collection       'APEX3 (Bruker AXS, 2015)'
_computing_data_reduction        'SAINT (Bruker AXS, 2015)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXLE (H\"ubschle et al., 2011)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.24
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.939
_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  0.0526
_diffrn_reflns_av_unetI/netI     0.0464
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.939
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17946
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.939
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         79.128
_diffrn_reflns_theta_min         2.838
_diffrn_source                   'rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    3.374
_exptl_absorpt_correction_T_max  0.8895
_exptl_absorpt_correction_T_min  0.7903
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS Sheldrick 1996'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             660
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.823
_refine_diff_density_min         -0.801
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         5725
_refine_ls_number_restraints     34
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0766
_refine_ls_R_factor_gt           0.0621
_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^)+(0.0919P)^2^+1.3588P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1683
_refine_ls_wR_factor_ref         0.1789
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4545
_reflns_number_total             5725
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce00221f2.cif
_cod_data_source_block           1d
_cod_database_code               7240307
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.849
_shelx_estimated_absorpt_t_max   0.849
_shelx_res_checksum              91918