Ratiometric fluorescent detecting trace water in organic solvent based on bimetallic lanthanide metal-organic frameworks
Li, Bei-Bei; Wang, Wenjing; Hong, Zixiao; M. El-Sayed, El-Sayed; Yuan, Daqiang; Chemical Communications  (2019) –; doi:10.1039/C9CC02324K

data_7123504
_publ_section_title
;
 Ratiometric fluorescent detecting trace water in organic solvent based on
 bimetallic lanthanide metal-organic frameworks
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC02324K
_journal_year                    2019
_chemical_formula_moiety
'C88 H152 N7 O86 P6 Tb5, (C4 H9 N O), 43(H2 O)'
_chemical_formula_sum            'C88 H152 N7 O86 P6 Tb5'
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_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
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_audit_update_record
;
2019-05-17 deposited with the CCDC.    2019-05-20 downloaded from the CCDC.
;
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_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150.0(1)
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_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0693
_diffrn_reflns_av_unetI/netI     0.1025
_diffrn_reflns_Laue_measured_fraction_full 0.994
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_diffrn_reflns_limit_h_max       39
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_diffrn_reflns_limit_l_min       -33
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_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.690
_diffrn_reflns_theta_min         3.456
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    10.974
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.11312
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
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_exptl_crystal_F_000             7328
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_exptl_crystal_size_min          0.250
_refine_diff_density_max         1.173
_refine_diff_density_min         -0.846
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_R_factor_all          0.1504
_refine_ls_R_factor_gt           0.0797
_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^)+(0.1319P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2130
_refine_ls_wR_factor_ref         0.2558
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7394
_reflns_number_total             17064
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc02324k2.cif
_cod_data_source_block           Tb
_cod_database_code               7123504
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.137
_shelx_estimated_absorpt_t_max   0.170
_shelx_res_checksum              6338
_shelx_fab_checksum              73915