Two novel lanthanide metal-organic frameworks based on tetraphenylethylene for ultra-high proton conduction.
Wu, Qi; Li, Qianxi; Zou, Wenkang; Zhang, Zheyu; Zhou, Yan; Zhao, Qihua; Chemical communications (Cambridge, England) 61 (2025) 1842–1845; doi:10.1039/d4cc06013j

data_7134123
_publ_section_title
;
 Two novel lanthanide metal-organic frameworks based on
 tetraphenylethylene for ultra-high proton conduction.
;
_journal_issue                   9
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              1842
_journal_page_last               1845
_journal_paper_doi               10.1039/d4cc06013j
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         'C58 H29.51 Eu F4 N O11, C2 H8 N, C3 H7 N O'
_chemical_formula_sum            'C57 H0 Eu F4 N O10'
_chemical_formula_weight         1086.54
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2024-07-25
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2024-08-31 deposited with the CCDC.	2024-12-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 119.898(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.9479(14)
_cell_length_b                   9.1728(5)
_cell_length_c                   39.8370(17)
_cell_measurement_reflns_used    9215
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      56.95
_cell_measurement_theta_min      3.89
_cell_volume                     7903.1(7)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0819
_diffrn_reflns_av_unetI/netI     0.0679
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            94009
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         57.053
_diffrn_reflns_theta_min         2.042
_exptl_absorpt_coefficient_mu    4.403
_exptl_absorpt_correction_T_max  0.7512
_exptl_absorpt_correction_T_min  0.5161
_exptl_absorpt_correction_type   none
_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    0.913
_exptl_crystal_description       needle
_exptl_crystal_F_000             2112
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.797
_refine_diff_density_min         -1.095
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     798
_refine_ls_number_reflns         16042
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0654
_refine_ls_R_factor_gt           0.0485
_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^)+(0.0620P)^2^+7.4126P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1212
_refine_ls_wR_factor_ref         0.1285
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12630
_reflns_number_total             16042
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc06013j2.cif
_cod_data_source_block           Eu-MOF
_cod_depositor_comments
'Adding full bibliography for 7134123--7134124.cif.'
_cod_database_code               7134123
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.667
_shelx_estimated_absorpt_t_min   0.272
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N2-C3AA
 1.42 with sigma of 0.02
 C7AA-N2
 1.42 with sigma of 0.02
 N5-C2AA
 1.42 with sigma of 0.02
3. Rigid bond restraints
 C57, F5, C56
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(F5) \\sim Ueq, Uanis(C56) \\sim Ueq, Uanis(C57) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.01
5. Others
 Sof(N2)=Sof(C1AA)=Sof(C3AA)=Sof(H3AA)=Sof(C7AA)=1-FVAR(1)
 Sof(N5)=Sof(C0AA)=Sof(C2AA)=Sof(H2AA)=Sof(H2AB)=Sof(C8AA)=FVAR(1)
 Fixed Sof: F3(0.5) F4(0.5) H48(0.5) H50(0.5)
6.a Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B), C2AA(H2AA,H2AB)
6.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C10(H10), C11(H11), C16(H16), C19(H19), C20(H20), C21(H21), C22(H22),
 C27(H27), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32), C34(H34), C35(H35),
  C36(H36), C38(H38), C40(H40), C43(H43), C44(H44), C46(H46), C47(H47),
 C48(H48), C49(H49), C50(H50), C51(H51), C52(H52), C56(H56), C3AA(H3AA),
 C4AA(H4AA)
6.c Idealised Me refined as rotating group:
 C53(H53A,H53B,H53C), C55(H55A,H55B,H55C), C6AA(H6AA,H6AB,H6AC), C5AA(H5AA,
 H5AB,H5AC)
;
_shelx_res_checksum              12869
_shelx_fab_checksum              55241
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'