Two multifunctional Dy(iii)-based metal–organic frameworks exhibiting proton conduction, magnetic properties and second-harmonic generation
Liao, Ya-Qing; Xiong, Tian-Zheng; Xie, Kang-Le; Zhang, Huan; Hu, Jun-Jie; Wen, He-Rui; CrystEngComm 26 (2024) 2033–2042; doi:10.1039/D4CE00065J

data_7248288
_publ_section_title
;
 Two multifunctional Dy(iii)-based metal--organic frameworks exhibiting
 proton conduction, magnetic properties and second-harmonic generation
;
_journal_issue                   14
_journal_name_full               CrystEngComm
_journal_page_first              2033
_journal_page_last               2042
_journal_paper_doi               10.1039/D4CE00065J
_journal_volume                  26
_journal_year                    2024
_chemical_formula_sum            'C288 H248 Dy16 O160'
_chemical_formula_weight         8868.85
_space_group_crystal_system      orthorhombic
_space_group_IT_number           43
_space_group_name_Hall           'F 2 -2d'
_space_group_name_H-M_alt        'F d d 2'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2024-01-19 deposited with the CCDC.	2024-03-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   28.3208(13)
_cell_length_b                   39.2416(17)
_cell_length_c                   16.2646(6)
_cell_measurement_reflns_used    9584
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.94
_cell_volume                     18075.7(13)
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      295(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  0.0328
_diffrn_reflns_av_unetI/netI     0.0269
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       50
_diffrn_reflns_limit_k_min       -50
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            68161
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.512
_diffrn_reflns_theta_min         2.888
_exptl_absorpt_coefficient_mu    3.338
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.629
_exptl_crystal_description       blocky
_exptl_crystal_F_000             8624
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.922
_refine_diff_density_min         -0.809
_refine_diff_density_rms         0.091
_refine_ls_abs_structure_details
;
 Refined as a perfect inversion twin.
;
_refine_ls_abs_structure_Flack   0.5
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     606
_refine_ls_number_reflns         10365
_refine_ls_number_restraints     2407
_refine_ls_restrained_S_all      0.988
_refine_ls_R_factor_all          0.0288
_refine_ls_R_factor_gt           0.0259
_refine_ls_shift/su_max          0.084
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0356P)^2^+130.1943P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0665
_refine_ls_wR_factor_ref         0.0684
_reflns_Friedel_coverage         0.933
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                9893
_reflns_number_total             10365
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ce00065j2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7248288--7248289.cif.'
_cod_database_code               7248288
_shelx_shelxl_version_number     2017/1
_shelx_res_checksum              7324
_shelx_fab_checksum              66021