A water-stable 3D Eu-MOF based on a metallacyclodimeric secondary building unit for sensitive fluorescent detection of acetone molecules
Yang, Yan; Chen, Lian; Jiang, Feilong; Wu, Mingyan; Pang, Jiandong; Wan, Xiuyan; Hong, Maochun; CrystEngComm 21 (2019) 321–; doi:10.1039/C8CE01875H

data_7231883
_publ_section_title
;
 A water-stable 3D Eu-MOF based on a metallacyclodimeric secondary
 building unit for sensitive fluorescent detection of acetone molecules
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              321
_journal_paper_doi               10.1039/C8CE01875H
_journal_volume                  21
_journal_year                    2019
_chemical_formula_sum            'C61 H25 Dy2 N O20'
_chemical_formula_weight         1416.82
_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_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/4
_audit_update_record
;
2018-10-13 deposited with the CCDC.
2018-11-21 downloaded from the CCDC.
;
_cell_angle_alpha                71.994(3)
_cell_angle_beta                 79.331(2)
_cell_angle_gamma                82.276(2)
_cell_formula_units_Z            2
_cell_length_a                   10.5924(2)
_cell_length_b                   15.1775(5)
_cell_length_c                   21.2599(6)
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_cell_measurement_temperature    100.0(3)
_cell_measurement_theta_max      72.9600
_cell_measurement_theta_min      4.2380
_cell_volume                     3183.38(16)
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_diffrn_ambient_temperature      100.0(3)
_diffrn_detector_area_resol_mean 10.5594
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
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_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_av_unetI/netI     0.0469
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.965
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_diffrn_reflns_point_group_measured_fraction_full 0.998
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_diffrn_reflns_theta_max         73.301
_diffrn_reflns_theta_min         4.262
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    13.015
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.46672
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            light-yellow
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_description       block
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_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_platon_squeeze_details
;
;
_refine_diff_density_max         2.852
_refine_diff_density_min         -1.542
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         12361
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0580
_refine_ls_R_factor_gt           0.0493
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0944P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1351
_refine_ls_wR_factor_ref         0.1423
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10054
_reflns_number_total             12361
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce01875h2.cif
_cod_data_source_block           P-Dy
_cod_depositor_comments
'Adding full bibliography for 7231881--7231884.cif.'
_cod_database_code               7231883
_shelx_shelxl_version_number     2016/4
_shelx_res_checksum              76911