A photoswitchable [2]catenane receptor.
de Jong, Jorn; Siegler, Maxime A.; Wezenberg, Sander J.; Chemical communications (Cambridge, England) 61 (2025) 2548–2551; doi:10.1039/d4cc05934d

data_7134169
_publ_section_title
;
 A photoswitchable [2]catenane receptor.
;
_journal_issue                   12
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              2548
_journal_page_last               2551
_journal_paper_doi               10.1039/d4cc05934d
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety
'C30 H36 N3 O8, C46 H44 N2 O8, 0.794(C H2 Cl2), Cl'
_chemical_formula_sum            'C76.79 H81.59 Cl2.59 N5 O16'
_chemical_formula_weight         1422.23
_space_group_crystal_system      triclinic
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_space_group_name_Hall           '-P 1'
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_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-11-05 deposited with the CCDC.	2024-12-20 downloaded from the CCDC.
;
_cell_angle_alpha                80.287(3)
_cell_angle_beta                 65.353(3)
_cell_angle_gamma                69.019(3)
_cell_formula_units_Z            2
_cell_length_a                   14.9514(4)
_cell_length_b                   16.3606(7)
_cell_length_c                   17.5556(7)
_cell_measurement_reflns_used    12750
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      67.2760
_cell_measurement_theta_min      2.7110
_cell_volume                     3643.4(3)
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
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_computing_molecular_graphics    'SHELXTL v6.10 (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL v6.10 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
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_diffrn_reflns_av_R_equivalents  0.0445
_diffrn_reflns_av_unetI/netI     0.0400
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            48041
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.248
_diffrn_reflns_theta_max         67.248
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_exptl_absorpt_coefficient_mu    1.582
_exptl_absorpt_correction_T_max  0.954
_exptl_absorpt_correction_T_min  0.774
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_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_description       needle
_exptl_crystal_F_000             1499
_exptl_crystal_size_max          0.334
_exptl_crystal_size_mid          0.049
_exptl_crystal_size_min          0.039
_refine_diff_density_max         0.631
_refine_diff_density_min         -0.461
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       0.00057(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   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1089
_refine_ls_number_reflns         13000
_refine_ls_number_restraints     652
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0757
_refine_ls_R_factor_gt           0.0500
_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^)+(0.0757P)^2^+1.1997P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1302
_refine_ls_wR_factor_ref         0.1465
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9314
_reflns_number_total             13000
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc05934d2.cif
_cod_data_source_block           Z_1_Cl
_cod_depositor_comments          'Adding full bibliography for 7134169.cif.'
_cod_database_code               7134169
_shelx_shelxl_version_number     2018/3
_oxdiff_exptl_absorpt_empirical_full_min 0.738
_oxdiff_exptl_absorpt_empirical_full_max 1.362
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_shelx_res_checksum              39878
_shelx_hkl_checksum              97918
_shelx_fab_checksum              59660