Single-phase white fluorescence and antibiotic detection of lanthanide metal-organic framework
Ding, Shunan; Zhou, Qi; Ren, Guojian; Yang, Yonghang; Wang, Cong; che, guang; Li, Meiling; He, Danfeng; Pan, Qinhe; Dalton Transactions  (2023) –; doi:10.1039/D3DT01830J

data_7713650
_publ_section_title
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 Single-phase white fluorescence and antibiotic detection of lanthanide
 metal-organic framework
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT01830J
_journal_year                    2023
_chemical_formula_moiety         'C21 H16 N O8 Tb, 3(H2 O), C3 H7 N O'
_chemical_formula_sum            'C24 H29 N2 O12 Tb'
_chemical_formula_weight         696.41
_chemical_name_systematic        HNU-82
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2022-12-12
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
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2022-12-12 deposited with the CCDC.	2023-08-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.905(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.2557(5)
_cell_length_b                   12.8698(6)
_cell_length_c                   23.7286(11)
_cell_measurement_reflns_used    9809
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      74.56
_cell_measurement_theta_min      3.91
_cell_volume                     2816.2(2)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150.0
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_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  0.0649
_diffrn_reflns_av_unetI/netI     0.0427
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            35794
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.646
_diffrn_reflns_theta_min         3.911
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    12.907
_exptl_absorpt_correction_T_max  0.0872
_exptl_absorpt_correction_T_min  0.0056
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1442 before and 0.0833 after correction.
The Ratio of minimum to maximum transmission is 0.0642.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.643
_exptl_crystal_description       needle
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.846
_refine_diff_density_min         -0.943
_refine_diff_density_rms         0.184
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     367
_refine_ls_number_reflns         5753
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0612
_refine_ls_R_factor_gt           0.0591
_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^)+(0.1124P)^2^+2.7402P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1594
_refine_ls_wR_factor_ref         0.1616
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5391
_reflns_number_total             5753
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt01830j2.cif
_cod_data_source_block           HNU-82
_cod_database_code               7713650
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.358
_shelx_estimated_absorpt_t_min   0.307
_olex2_refinement_description
;
1. Restrained distances
 H00D-H00F
 2.1 with sigma of 0.02
 H00A-H00E
 2.1 with sigma of 0.02
 Tb01-H00C \\sim Tb01-H00D
 with sigma of 0.02
2.a Free rotating group:
 O008(H00C,H00D), O00A(H00E,H00F), O00B(H00G,H00H), O00K(H00I,H00K)
2.b Rotating group:
 O007(H00A,H00B)
2.c Aromatic/amide H refined with riding coordinates:
 C00J(H00J), C00L(H00L), C00P(H00P), C00Q(H00Q), C00S(H00S), C00T(H00T),
 C00U(H00U), C00V(H00V), C00W(H00W), C00Y(H00Y), C00Z(H00Z), C010(H010),
 C011(H011)
2.d Idealised Me refined as rotating group:
 C012(H01A,H01B,H01C), C013(H01D,H01E,H01F)
;
_shelx_res_checksum              13451
_olex2_submission_special_instructions 'No special instructions were received'