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_7231884
_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            'C68 H25 Gd2 N4 O22'
_chemical_formula_weight         1564.42
_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-2014
_audit_update_record
;
2018-10-13 deposited with the CCDC.
2018-11-21 downloaded from the CCDC.
;
_cell_angle_alpha                71.882(4)
_cell_angle_beta                 79.392(3)
_cell_angle_gamma                82.535(3)
_cell_formula_units_Z            2
_cell_length_a                   10.6040(3)
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_cell_measurement_temperature    173(2)
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_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
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_diffrn_measured_fraction_theta_full 0.991
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_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.591
_diffrn_reflns_theta_min         4.270
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    13.946
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.42297
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            light-yellow
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_description       block
_exptl_crystal_F_000             1530
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_exptl_crystal_size_min          0.150
_refine_diff_density_max         4.714
_refine_diff_density_min         -2.639
_refine_diff_density_rms         0.236
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     757
_refine_ls_number_reflns         12398
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.1066
_refine_ls_R_factor_gt           0.0817
_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^)+(0.1410P)^2^+32.5744P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2342
_refine_ls_wR_factor_ref         0.2543
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9767
_reflns_number_total             12398
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce01875h2.cif
_cod_data_source_block           P-Gd
_cod_depositor_comments
'Adding full bibliography for 7231881--7231884.cif.'
_cod_database_code               7231884
_shelx_estimated_absorpt_t_min   0.167
_shelx_estimated_absorpt_t_max   0.229
_shelxl_version_number           2014-3
_shelx_res_checksum              64721
_shelx_fab_checksum              44445