Lanthanide-based metal-organic framework materials as bifunctional fluorescence sensors toward acetylacetone and aspartic acid
Li, Yu-Guang; Hu, Jun-Jie; Zhang, Jia-Li; Liu, Sui-Jun; Peng, Yan; Wen, He-Rui; CrystEngComm  (2022) –; doi:10.1039/D2CE00174H

data_7244468
_publ_section_title
;
 Lanthanide-based metal-organic framework materials as bifunctional
 fluorescence sensors toward acetylacetone and aspartic acid
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE00174H
_journal_year                    2022
_chemical_formula_sum            'C466 H323.76 Gd10 N12 O88'
_chemical_formula_weight         9071.61
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2021-12-09 deposited with the CCDC.	2022-02-22 downloaded from the CCDC.
;
_cell_angle_alpha                100.2280(10)
_cell_angle_beta                 112.3330(10)
_cell_angle_gamma                90.3010(10)
_cell_formula_units_Z            1
_cell_length_a                   22.0708(2)
_cell_length_b                   22.5278(2)
_cell_length_c                   27.0547(3)
_cell_measurement_reflns_used    69773
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.8200
_cell_measurement_theta_min      1.8830
_cell_volume                     12205.9(2)
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_av_unetI/netI     0.0434
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            167973
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.010
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_min         1.654
_exptl_absorpt_coefficient_mu    1.406
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_description       block
_exptl_crystal_F_000             4548
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_refine_diff_density_max         3.057
_refine_diff_density_min         -1.069
_refine_diff_density_rms         0.194
_refine_ls_extinction_coef       0.00010(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2581
_refine_ls_number_reflns         42994
_refine_ls_number_restraints     78
_refine_ls_restrained_S_all      1.132
_refine_ls_R_factor_all          0.0850
_refine_ls_R_factor_gt           0.0669
_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^)+(0.0969P)^2^+96.3237P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1937
_refine_ls_wR_factor_ref         0.2109
_reflns_Friedel_coverage         0.000
_reflns_number_gt                34462
_reflns_number_total             42994
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ce00174h2.cif
_cod_data_source_block           GdMOF1
_cod_database_code               7244468
_shelx_shelxl_version_number     2017/1
_shelx_res_checksum              46871
_shelx_hkl_checksum              82806
_shelx_fab_checksum              97650