A dual-emissive europium-based metal‒organic framework for selective and sensitive detection of Fe3+ and Fe2+
Zhao, Yuming; Liu, Jinhui; Wang, Sha; Zhai, Xu; Shao, Lei; Liu, Yunling; Zhang, Xuemin; Chen, Junyi; Meng, Fanbao; Fu, Yu; Dalton Transactions  (2021) –; doi:10.1039/D1DT02249K

data_7708298
_publ_section_title
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 A dual-emissive europium-based metal--organic framework for selective and
 sensitive detection of Fe3+ and Fe2+
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_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT02249K
_journal_year                    2021
_chemical_formula_moiety         'C36 H40 Eu2 N4 O19'
_chemical_formula_sum            'C36 H40 Eu2 N4 O19'
_chemical_formula_weight         1136.64
_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_date             2021-01-05
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_audit_update_record
;
2021-04-08 deposited with the CCDC.	2021-08-20 downloaded from the CCDC.
;
_cell_angle_alpha                103.803(4)
_cell_angle_beta                 109.918(4)
_cell_angle_gamma                96.736(5)
_cell_formula_units_Z            1
_cell_length_a                   10.5002(16)
_cell_length_b                   11.1380(16)
_cell_length_c                   12.5451(18)
_cell_measurement_reflns_used    9956
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      34.957
_cell_measurement_theta_min      2.975
_cell_volume                     1307.5(3)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.977
_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  0.0641
_diffrn_reflns_av_unetI/netI     0.0946
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19673
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         34.997
_diffrn_reflns_theta_min         2.975
_diffrn_source_current           40.0
_diffrn_source_power             2.0
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.442
_exptl_absorpt_correction_T_max  0.7469
_exptl_absorpt_correction_T_min  0.5787
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1214 before and 0.0842 after correction.
The Ratio of minimum to maximum transmission is 0.7748.
The \l/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_description       block
_exptl_crystal_F_000             562
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.677
_refine_diff_density_min         -1.527
_refine_diff_density_rms         0.243
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         11211
_refine_ls_number_restraints     66
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0548
_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^)+(0.0928P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1509
_refine_ls_wR_factor_ref         0.1565
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9918
_reflns_number_total             11211
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt02249k2.cif
_cod_data_source_block           a_sq
_cod_database_code               7708298
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.792
_shelx_estimated_absorpt_t_min   0.758
_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) groups
2. Restrained distances
 N1A-C18A \\sim N1-C17
 with sigma of 0.02
 N1A-C17A \\sim N1-C18
 with sigma of 0.02
 C16A-C18A \\sim C16-C17
 with sigma of 0.04
 C16A-C17A \\sim C16-C18
 with sigma of 0.04
 C17A-C18A \\sim C18-C17
 with sigma of 0.04
 O8-N1A \\sim O8-N1
 with sigma of 0.04
 N1A-C18A \\sim N1A-C17A
 with sigma of 0.02
 N1-C18 \\sim N1-C17
 with sigma of 0.02
 O8-C16A \\sim O8-C16
 with sigma of 0.02
 N1A-C16A \\sim N1-C16
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O11A \\sim O11: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.01 within 2A
Uanis(O11A) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4. Rigid body (RIGU) restrains
 C16A, N1A, C18A, C17A, O8
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C17, N1, C18, C16, O8
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(C16)=Sof(H16)=Sof(N1)=Sof(C17)=Sof(H17D)=Sof(H17E)=Sof(H17F)=Sof(C18)=
 Sof(H18D)=Sof(H18E)=Sof(H18F)=1-FVAR(1)
 Sof(N1A)=Sof(C16A)=Sof(H16A)=Sof(C17A)=Sof(H17A)=Sof(H17B)=Sof(H17C)=
 Sof(C18A)=Sof(H18A)=Sof(H18B)=Sof(H18C)=FVAR(1)
 Fixed Sof: H15(0.5) H3(0.75) H7(0.5) H4(0.75) O3(0.5) H3A(0.5) O6(0.5)
 H6(0.5) O11(0.25) H11(0.25) O11A(0.25) H11D(0.25)
6.a Riding coordinates:
 O11A(H11D)
6.b Aromatic/amide H refined with riding coordinates:
 C15(H15), C14(H14), C9(H9), C3(H3), C8(H8), C7(H7), C4(H4), C16A(H16A),
 C16(H16)
6.c Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C17A(H17A,H17B,H17C), C18A(H18A,
 H18B,H18C), C17(H17D,H17E,H17F), C18(H18D,H18E,H18F)
6.d Idealised tetrahedral OH refined as rotating group:
 O3(H3A), O6(H6), O11(H11)
;
_shelx_res_checksum              11182
_shelx_hkl_checksum              75255
_shelx_fab_checksum              33414
_olex2_submission_special_instructions 'No special instructions were received'