A dynamic pcu MOF(Zn) containing a ditopic T-shaped [2]rotaxane linker
Amarne, Hazem; Stirk, Alexander J.; O'Keefe, Christopher A.; Schurko, Robert W.; Loeb, Stephen J.; CrystEngComm 28 (2026) 631–634; doi:10.1039/D5CE01108F

data_7251544
_publ_section_title
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 A dynamic pcu MOF(Zn) containing a ditopic T-shaped [2]rotaxane linker
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_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              631
_journal_page_last               634
_journal_paper_doi               10.1039/D5CE01108F
_journal_volume                  28
_journal_year                    2026
_chemical_formula_moiety         'C33 H30 N2 O6, C H2 Cl2'
_chemical_formula_sum            'C34 H32 Cl2 N2 O6'
_chemical_formula_weight         635.548
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_atom_sites_solution_primary     iterative
_audit_creation_date             2025-06-22
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2025-11-05 deposited with the CCDC.	2025-12-23 downloaded from the CCDC.
;
_cell_angle_alpha                84.1988(19)
_cell_angle_beta                 82.2922(19)
_cell_angle_gamma                62.8753(17)
_cell_formula_units_Z            2
_cell_length_a                   10.9858(6)
_cell_length_b                   11.9858(6)
_cell_length_c                   13.2917(7)
_cell_measurement_reflns_used    5431
_cell_measurement_temperature    135.8
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      3.10
_cell_volume                     1542.02(14)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      135.8
_diffrn_measured_fraction_theta_full 0.9976
_diffrn_measured_fraction_theta_max 0.9976
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_av_unetI/netI     0.0295
_diffrn_reflns_Laue_measured_fraction_full 0.9976
_diffrn_reflns_Laue_measured_fraction_max 0.9976
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            25799
_diffrn_reflns_point_group_measured_fraction_full 0.9976
_diffrn_reflns_point_group_measured_fraction_max 0.9976
_diffrn_reflns_theta_full        25.0274
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.10
_exptl_absorpt_coefficient_mu    0.260
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_description       block
_exptl_crystal_F_000             664.913
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: dichloromethane'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.5063
_refine_diff_density_min         -1.1351
_refine_diff_density_rms         0.0798
_refine_ls_d_res_high            0.8400
_refine_ls_d_res_low             6.5791
_refine_ls_goodness_of_fit_ref   1.0495
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    53
_refine_ls_number_parameters     401
_refine_ls_number_reflns         5431
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0495
_refine_ls_R_factor_all          0.0657
_refine_ls_R_factor_gt           0.0472
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0459P)^2^+1.7823P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1053
_refine_ls_wR_factor_ref         0.1173
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              13
_reflns_limit_h_min              -12
_reflns_limit_k_max              14
_reflns_limit_k_min              -14
_reflns_limit_l_max              15
_reflns_limit_l_min              0
_reflns_number_gt                4251
_reflns_number_total             5431
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d5ce01108f2.cif
_cod_data_source_block           mo_AS59_0m
_cod_database_code               7251544
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C34(H34a,H34b), C2(H2a,H2b), C23(H23a,H23b)
2.b Aromatic/amide H refined with riding coordinates:
 N1(H1), C5(H5), C6(H6), C8(H8), C9(H9), C14(H14), C15(H15), C17(H17),
 C18(H18), C20(H20), C21(H21), C27(H27), C29(H29), C31(H31)
2.c Idealised Me refined as rotating group:
 C1(H1a,H1b,H1c), C24(H24a,H24b,H24c), C32(H32a,H32b,H32c), C33(H33a,H33b,H33c)
;
_olex2_submission_special_instructions
'Highest residual peak is related to Cl1 of the CH2Cl2 solvate'