Two structural types of lanthanide MOFs based on long-chain flexible sebacic acid: synthesis, luminescence, sensing, and magnetic properties
Jia, Ying-Hao; Liu, Xing; Zhou, Jian; Qin, Qi-Pin; Du, Jia-Yin; New Journal of Chemistry 49 (2025) 11227–11240; doi:10.1039/D5NJ02067K

data_7063827
_publ_section_title
;
 Two structural types of lanthanide MOFs based on long-chain flexible
 sebacic acid: synthesis, luminescence, sensing, and magnetic properties
;
_journal_issue                   26
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              11227
_journal_page_last               11240
_journal_paper_doi               10.1039/D5NJ02067K
_journal_volume                  49
_journal_year                    2025
_chemical_formula_moiety         '(C30 H50 Gd2 O13), 0.5(H2 O)'
_chemical_formula_sum            'C30 H51 Gd2 O13.5'
_chemical_formula_weight         942.21
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2025-02-10 deposited with the CCDC.	2025-05-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.168(2)
_cell_angle_gamma                90
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_cell_length_c                   60.154(5)
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_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.72
_cell_measurement_theta_min      2.72
_cell_volume                     6886.5(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
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_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0226
_diffrn_reflns_av_unetI/netI     0.0161
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
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_diffrn_reflns_limit_k_min       -10
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_diffrn_reflns_limit_l_min       -78
_diffrn_reflns_number            44041
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.744
_diffrn_reflns_theta_min         2.043
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_exptl_absorpt_process_details   'SADABS 2014/5'
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_exptl_crystal_description       BLOCK
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_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.050
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_exptl_transmission_factor_min   0.754
_refine_diff_density_max         1.252
_refine_diff_density_min         -1.754
_refine_diff_density_rms         0.118
_refine_ls_extinction_coef       0.00011(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     464
_refine_ls_number_reflns         8097
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0355
_refine_ls_R_factor_gt           0.0351
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+141.0415P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0798
_refine_ls_wR_factor_ref         0.0802
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8024
_reflns_number_total             8097
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5nj02067k2.cif
_cod_data_source_block           2c
_cod_depositor_comments
'Adding full bibliography for 7063825--7063829.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7063827
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.721
_shelx_estimated_absorpt_t_max   0.830
_shelx_res_checksum              1536