Co-crystals built from macrocycles with pyromellitic diimides and naphthalene derivatives: transformation of a binary co-crystal solvate to a solvate through solvent exchange
Tominaga, Masahide; Kamada, Ryusei; Hyodo, Tadashi; Yamaguchi, Kentaro; CrystEngComm 27 (2025) 5003–5009; doi:10.1039/D5CE00462D

data_7250665
_publ_section_title
;
 Co-crystals built from macrocycles with pyromellitic diimides and
 naphthalene derivatives: transformation of a binary co-crystal solvate to
 a solvate through solvent exchange
;
_journal_issue                   29
_journal_name_full               CrystEngComm
_journal_page_first              5003
_journal_page_last               5009
_journal_paper_doi               10.1039/D5CE00462D
_journal_volume                  27
_journal_year                    2025
_chemical_formula_sum            'C48 H50 N4 O9'
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_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2019/1
_audit_update_record
;
2025-04-17 deposited with the CCDC.	2025-07-02 downloaded from the CCDC.
;
_cell_angle_alpha                113.668(2)
_cell_angle_beta                 105.994(2)
_cell_angle_gamma                92.943(2)
_cell_formula_units_Z            4
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_cell_length_b                   16.6197(5)
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_cell_measurement_temperature    100(2)
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_cell_measurement_theta_min      3.61
_cell_volume                     4164.5(2)
_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_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  0.0578
_diffrn_reflns_av_unetI/netI     0.0633
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_diffrn_reflns_point_group_measured_fraction_full 0.250
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_diffrn_reflns_theta_full        3.125
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_diffrn_reflns_theta_min         3.115
_diffrn_source                   'rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    0.747
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_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_description       prismatic
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_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.489
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_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       0.00058(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/1 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.053
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_refine_ls_number_reflns         15905
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.1505
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_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^)+(0.0914P)^2^+16.7317P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2143
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_reflns_Friedel_coverage         0.000
_reflns_number_gt                9797
_reflns_number_total             15905
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           1f
_cod_depositor_comments
'Adding full bibliography for 7250664--7250669.cif.'
_cod_database_code               7250665
_shelx_shelxl_version_number     2019/1
_shelx_estimated_absorpt_t_min   0.943
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_shelx_res_checksum              57769