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_7123503
_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
'C92 H163 Eu5 N8 O88 P6, 2(C4 H9 N O), 44 (H2 O)'
_chemical_formula_sum            'C92 H163 Eu5 N8 O88 P6'
_chemical_formula_weight         3734.91
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_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
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-05-17 deposited with the CCDC.    2019-05-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.765(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   33.9147(12)
_cell_length_b                   18.5857(8)
_cell_length_c                   29.5768(10)
_cell_measurement_reflns_used    9988
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      68.50
_cell_measurement_theta_min      2.74
_cell_volume                     17850.7(12)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0491
_diffrn_reflns_av_unetI/netI     0.0542
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            56195
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.625
_diffrn_reflns_theta_min         3.847
_exptl_absorpt_coefficient_mu    13.664
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_description       block
_exptl_crystal_F_000             7520
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.305
_refine_diff_density_min         -1.119
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     711
_refine_ls_number_reflns         16361
_refine_ls_number_restraints     759
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0844
_refine_ls_R_factor_gt           0.0688
_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^)+(0.1439P)^2^+9.1731P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2121
_refine_ls_wR_factor_ref         0.2283
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11818
_reflns_number_total             16361
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc02324k2.cif
_cod_data_source_block           Eu
_cod_database_code               7123503
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.105
_shelx_estimated_absorpt_t_max   0.342
_shelx_res_checksum              42396
_shelx_fab_checksum              39608