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_7231882
_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 H30 N O20 Tb2'
_chemical_formula_weight         1414.70
_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                71.860(3)
_cell_angle_beta                 79.293(3)
_cell_angle_gamma                82.292(3)
_cell_formula_units_Z            2
_cell_length_a                   10.5886(3)
_cell_length_b                   15.1959(6)
_cell_length_c                   21.2747(8)
_cell_measurement_reflns_used    11102
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      73.2810
_cell_measurement_theta_min      4.2300
_cell_volume                     3185.7(2)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 10.5594
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'SuperNova (Cu) X-ray Source'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_av_unetI/netI     0.0415
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            23595
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.315
_diffrn_reflns_theta_min         4.264
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    11.373
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.44468
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_description       block
_exptl_crystal_F_000             1386
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_refine_diff_density_max         2.211
_refine_diff_density_min         -1.016
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     759
_refine_ls_number_reflns         12394
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0382
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0611P)^2^+1.4036P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1007
_refine_ls_wR_factor_ref         0.1055
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10419
_reflns_number_total             12394
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce01875h2.cif
_cod_data_source_block           P-Tb
_cod_depositor_comments
'Adding full bibliography for 7231881--7231884.cif.'
_cod_database_code               7231882
_shelx_estimated_absorpt_t_min   0.280
_shelx_estimated_absorpt_t_max   0.280
_shelxl_version_number           2014-3
_shelx_res_checksum              56595
_shelx_fab_checksum              3777