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_7250664
_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            'C57.8 H52.8 Br2 Cl2.39 N4 O11'
_chemical_formula_weight         1223.90
_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
;
2024-10-08 deposited with the CCDC.	2025-07-02 downloaded from the CCDC.
;
_cell_angle_alpha                94.352(3)
_cell_angle_beta                 93.154(3)
_cell_angle_gamma                108.044(3)
_cell_formula_units_Z            2
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_cell_length_b                   11.4458(12)
_cell_length_c                   24.731(3)
_cell_measurement_reflns_used    9742
_cell_measurement_temperature    100(2)
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_cell_measurement_theta_min      3.61
_cell_volume                     2614.3(5)
_computing_cell_refinement       'SAINT (Bruker AXS, 2015)'
_computing_data_collection       'APEX3 (Bruker AXS, 2015)'
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_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXLE (H\"ubschle et al., 2011)'
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_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 0.974
_diffrn_measured_fraction_theta_max 0.920
_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     0.0259
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_diffrn_reflns_Laue_measured_fraction_max 0.920
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
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_diffrn_reflns_point_group_measured_fraction_full 0.974
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_diffrn_reflns_theta_full        67.679
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_diffrn_reflns_theta_min         1.798
_diffrn_source                   'rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    3.655
_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            yellowish-brown
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1252
_exptl_crystal_size_max          0.120
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_refine_diff_density_max         1.340
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_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
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_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0357
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_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^)+(0.0362P)^2^+4.0575P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0885
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_reflns_number_gt                10049
_reflns_number_total             10481
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ce00462d2.cif
_cod_data_source_block           1a
_cod_depositor_comments
'Adding full bibliography for 7250664--7250669.cif.'
_cod_original_cell_volume        2614.4(5)
_cod_original_formula_sum        'C57.80 H52.80 Br2 Cl2.39 N4 O11'
_cod_database_code               7250664
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.668
_shelx_estimated_absorpt_t_max   0.838
_shelx_res_checksum              18749