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_7251546
_publ_section_title
;
 A dynamic pcu MOF(Zn) containing a ditopic T-shaped [2]rotaxane linker
;
_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, C18 H36 O6'
_chemical_formula_sum            'C51 H66 N2 O12'
_chemical_formula_weight         899.099
_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                97.8567(14)
_cell_angle_beta                 101.6512(14)
_cell_angle_gamma                106.4516(14)
_cell_formula_units_Z            2
_cell_length_a                   12.1185(3)
_cell_length_b                   12.6366(3)
_cell_length_c                   16.8865(3)
_cell_measurement_reflns_used    8386
_cell_measurement_temperature    170.0
_cell_measurement_theta_max      66.59
_cell_measurement_theta_min      2.73
_cell_volume                     2376.66(10)
_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      170.0
_diffrn_measured_fraction_theta_full 0.9987
_diffrn_measured_fraction_theta_max 0.9987
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1074
_diffrn_reflns_av_unetI/netI     0.0555
_diffrn_reflns_Laue_measured_fraction_full 0.9987
_diffrn_reflns_Laue_measured_fraction_max 0.9987
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            69695
_diffrn_reflns_point_group_measured_fraction_full 0.9987
_diffrn_reflns_point_group_measured_fraction_max 0.9987
_diffrn_reflns_theta_full        66.5950
_diffrn_reflns_theta_max         66.59
_diffrn_reflns_theta_min         2.73
_exptl_absorpt_coefficient_mu    0.726
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_description       block
_exptl_crystal_F_000             967.223
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: ethyl acetate and hexanes'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.9518
_refine_diff_density_min         -0.5688
_refine_diff_density_rms         0.0962
_refine_ls_d_res_high            0.8400
_refine_ls_d_res_low             16.1824
_refine_ls_goodness_of_fit_ref   1.0556
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    104
_refine_ls_number_parameters     590
_refine_ls_number_reflns         8386
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0556
_refine_ls_R_factor_all          0.1015
_refine_ls_R_factor_gt           0.0587
_refine_ls_shift/su_max          0.0002
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0407P)^2^+2.0968P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1142
_refine_ls_wR_factor_ref         0.1333
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              14
_reflns_limit_h_min              -14
_reflns_limit_k_max              14
_reflns_limit_k_min              -15
_reflns_limit_l_max              20
_reflns_limit_l_min              0
_reflns_number_gt                5619
_reflns_number_total             8386
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d5ce01108f2.cif
_cod_data_source_block           cu_AS80OEt_0m
_cod_database_code               7251546
_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:
 C2(H2a,H2b), C23(H23a,H23b), C34(H34a,H34b), C35(H35a,H35b), C36(H36a,H36b),
 C37(H37a,H37b), C38(H38a,H38b), C39(H39a,H39b), C40(H40a,H40b), C41(H41a,H41b),
  C42(H42a,H42b), C43(H43a,H43b), C44(H44a,H44b), C45(H45a,H45b), C46(H46a,
 H46b), C47(H47a,H47b), C48(H48a,H48b), C49(H49a,H49b), C50(H50a,H50b),
 C51(H51a,H51b)
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), C30(H30), C32(H32)
2.c Idealised Me refined as rotating group:
 C1(H1a,H1b,H1c), C24(H24a,H24b,H24c), C29(H29a,H29b,H29c), C33(H33a,H33b,H33c)
;
_olex2_submission_special_instructions 'No special instructions were received'