A highly stable chain-based EuIII metal-organic framework as the turn-on and blue-shift luminescent sensor for dipicolinic acid
Wang, Li; Zhu, Yulian; Zheng, Teng-Fei; Zhu, Zi-Hao; Peng, Yan; Wu, Yongquan; Chen, Jing-Lin; Liu, Sui-Jun; Wen, He-Rui; Dalton Transactions  (2023) –; doi:10.1039/D3DT01057K

data_7713407
_publ_section_title
;
 A highly stable chain-based EuIII metal-organic framework as the turn-on
 and blue-shift luminescent sensor for dipicolinic acid
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT01057K
_journal_year                    2023
_chemical_formula_moiety         'C60 H32 Eu3 N6 O16 S3'
_chemical_formula_sum            'C60 H32 Eu3 N6 O16 S3'
_chemical_formula_weight         1644.97
_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
_atom_sites_solution_primary     iterative
_audit_creation_date             2022-11-29
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2023-01-04 deposited with the CCDC.	2023-07-06 downloaded from the CCDC.
;
_cell_angle_alpha                113.6650(10)
_cell_angle_beta                 95.5710(10)
_cell_angle_gamma                102.2300(10)
_cell_formula_units_Z            2
_cell_length_a                   8.8463(3)
_cell_length_b                   18.8634(7)
_cell_length_c                   20.8662(7)
_cell_measurement_reflns_used    9851
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      2.84
_cell_volume                     3051.60(19)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293.15
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            46674
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.532
_diffrn_reflns_theta_min         2.807
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.221
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5744
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0740 before and 0.0406 after correction.
The Ratio of minimum to maximum transmission is 0.7704.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.790
_exptl_crystal_description       Block
_exptl_crystal_F_000             1598
_exptl_transmission_factor_max   0.7456
_exptl_transmission_factor_min   0.5744
_refine_diff_density_max         0.717
_refine_diff_density_min         -0.770
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     794
_refine_ls_number_reflns         13992
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0263
_refine_ls_R_factor_gt           0.0205
_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^)+(0.0194P)^2^+1.8807P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0457
_refine_ls_wR_factor_ref         0.0477
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12351
_reflns_number_total             13992
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt01057k2.cif
_cod_data_source_block           JXUST-38
_cod_database_code               7713407
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.769
_shelx_estimated_absorpt_t_max   0.812
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Rotating group:
 O1W(H1WA,H1WB)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C5(H5), C4(H4), C12(H12), C10(H10), C15(H15), C18(H18),
 C17(H17), C16(H16), C23(H23), C24(H24), C25(H25), C26(H26), C29(H29), C32(H32),
  C35(H35), C36(H36), C37(H37), C38(H38), C43(H43), C44(H44), C45(H45),
 C46(H46), C49(H49), C52(H52), C55(H55), C56(H56), C57(H57), C58(H58)
;
_olex2_submission_special_instructions 'No special instructions were received'