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_7248289
_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_moiety         'C24 H17 Eu O11, 2(H2 O)'
_chemical_formula_sum            'C24 H21 Eu O13'
_chemical_formula_weight         669.37
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2024-01-18
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2024-01-19 deposited with the CCDC.	2024-03-07 downloaded from the CCDC.
;
_cell_angle_alpha                76.5070(10)
_cell_angle_beta                 86.196(2)
_cell_angle_gamma                71.8560(10)
_cell_formula_units_Z            2
_cell_length_a                   10.0739(5)
_cell_length_b                   10.1946(5)
_cell_length_c                   12.6937(6)
_cell_measurement_reflns_used    6747
_cell_measurement_temperature    297.0
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      3.26
_cell_volume                     1204.59(10)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      297.0
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.991
_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  0.0625
_diffrn_reflns_av_unetI/netI     0.0805
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17781
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.595
_diffrn_reflns_theta_min         2.996
_diffrn_source_current           30.0
_diffrn_source_power             1.35
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.675
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.845
_exptl_crystal_description       blocky
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.407
_refine_diff_density_min         -1.398
_refine_diff_density_rms         0.184
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         5553
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0653
_refine_ls_R_factor_gt           0.0409
_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^)+(0.0098P)^2^+1.5657P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0596
_refine_ls_wR_factor_ref         0.0656
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4408
_reflns_number_total             5553
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ce00065j2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7248288--7248289.cif.'
_cod_database_code               7248289
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 H12B-H13A
 2.3 with sigma of 0.01
3.a Free rotating group:
 O13(H13A,H13B), O12(H12A,H12B)
3.b Rotating group:
 O9(H9A,H9B)
3.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C8(H8), C10(H10), C14(H14), C15(H15), C18(H18), C22(H22)
3.d Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C24(H24A,H24B,H24C)
3.e Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_shelx_res_checksum              39253
_olex2_submission_special_instructions 'No special instructions were received'