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_7713652
_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 La N O8, 3(H2 O), C3 H7 N O'
_chemical_formula_sum            'C24 H29 La N2 O12'
_chemical_formula_weight         676.40
_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
;
2022-12-12 deposited with the CCDC.	2023-08-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.1790(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.3685(3)
_cell_length_b                   12.8587(4)
_cell_length_c                   24.1274(7)
_cell_measurement_reflns_used    9945
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      75.033
_cell_measurement_theta_min      3.901
_cell_volume                     2889.66(15)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_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 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_av_unetI/netI     0.0412
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            20078
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        65.059
_diffrn_reflns_theta_max         65.059
_diffrn_reflns_theta_min         3.900
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    11.970
_exptl_absorpt_correction_T_max  0.0872
_exptl_absorpt_correction_T_min  0.0091
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1258 before and 0.0599 after correction.
The Ratio of minimum to maximum transmission is 0.1044.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_description       needle
_exptl_crystal_F_000             1360
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.956
_refine_diff_density_min         -1.977
_refine_diff_density_rms         0.185
_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     307
_refine_ls_number_reflns         4910
_refine_ls_number_restraints     55
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0691
_refine_ls_R_factor_gt           0.0669
_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^)+(0.1396P)^2^+1.8500P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1812
_refine_ls_wR_factor_ref         0.1854
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4501
_reflns_number_total             4910
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt01830j2.cif
_cod_data_source_block           HNU-84
_cod_database_code               7713652
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.381
_shelx_estimated_absorpt_t_min   0.328
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 La01-H00C \\sim La01-H00D
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O1) \\sim Ueq, Uanis(O00F) \\sim Ueq, Uanis(C012) \\sim Ueq, Uanis(C011)
\\sim Ueq, Uanis(C013) \\sim Ueq: with sigma of 0.001 and sigma for terminal
atoms of 0.002
Uanis(O00A) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O1) \\sim Ueq, Uanis(O00A) \\sim Ueq, Uanis(O009) \\sim Ueq, Uanis(O007)
\\sim Ueq, Uanis(O006) \\sim Ueq, Uanis(O00F) \\sim Ueq: with sigma of 0.001
and sigma for terminal atoms of 0.002
Uanis(O002) = Uanis(O003) = Uanis(O004) = Uanis(O005) = Uanis(O006) =
Uanis(O007) = Uanis(O008) = Uanis(O009) = Uanis(O00F) = Uanis(O1) = Uanis(O12)
4.a Free rotating group:
 O007(H00C,H00D), O00A(H00E,H00F), O1(H1A,H1B), O12(H12A,H12B)
4.b Rotating group:
 O006(H00A,H00B)
4.c Aromatic/amide H refined with riding coordinates:
 C00I(H00I), C00M(H00M), C00O(H00O), C00P(H00P), C00R(H00R), C00S(H00S),
 C00U(H00U), C00W(H00W), C00X(H00X), C00Y(H00Y), C00Z(H00Z), C010(H010),
 C011(H011)
4.d Idealised Me refined as rotating group:
 C012(H01A,H01B,H01C), C013(H01D,H01E,H01F)
;
_shelx_res_checksum              5315
_olex2_submission_special_instructions 'No special instructions were received'