Solvothermal synthesis and device fabrication of a Eu<sup>3+</sup>-based metal-organic framework as a turn-on and blue-shift fluorescence sensor toward Cr<sup>3+</sup>, Al<sup>3+</sup> and Ga<sup>3</sup>.
Li, Yu; Cai, Ding-Gui; Zhu, Zi-Hao; Xu, Hui; Zheng, Teng-Fei; Chen, Jing-Lin; Liu, Sui-Jun; Wen, He-Rui; Dalton transactions (Cambridge, England : 2003) 52 (2023) 4167–4175; doi:10.1039/d2dt03230a

data_7712576
_publ_section_title
;
 Solvothermal synthesis and device fabrication of a Eu<sup>3+</sup>-based
 metal-organic framework as a turn-on and blue-shift fluorescence sensor
 toward Cr<sup>3+</sup>, Al<sup>3+</sup> and Ga<sup>3</sup>.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4167
_journal_page_last               4175
_journal_paper_doi               10.1039/d2dt03230a
_journal_volume                  52
_journal_year                    2023
_chemical_formula_moiety         'C22 H8 Eu N2 O8 S, H2 O, C2 H8 N, 1[C3H7NO]'
_chemical_formula_sum            'C27 H25 Eu N4 O10 S'
_chemical_formula_weight         749.551
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_audit_creation_date             2022-10-21
_audit_creation_method
;
Olex2 1.5-dev
(compiled 2022.09.28 svn.r5c12d49f for OlexSys, GUI svn.r6444)
;
_audit_update_record
;
2022-11-12 deposited with the CCDC.	2023-03-09 downloaded from the CCDC.
;
_cell_angle_alpha                72.242(1)
_cell_angle_beta                 86.227(1)
_cell_angle_gamma                64.329(1)
_cell_formula_units_Z            2
_cell_length_a                   9.9491(3)
_cell_length_b                   10.3985(3)
_cell_length_c                   15.9112(5)
_cell_measurement_reflns_used    9900
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4545
_cell_measurement_theta_min      2.988
_cell_volume                     1408.71(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-dev (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.9970
_diffrn_measured_fraction_theta_max 0.9970
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0222
_diffrn_reflns_av_unetI/netI     0.0229
_diffrn_reflns_Laue_measured_fraction_full 0.9970
_diffrn_reflns_Laue_measured_fraction_max 0.9970
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            21480
_diffrn_reflns_point_group_measured_fraction_full 0.9970
_diffrn_reflns_point_group_measured_fraction_max 0.9970
_diffrn_reflns_theta_full        25.0093
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.99
_exptl_absorpt_coefficient_mu    2.366
_exptl_absorpt_correction_T_max  0.623
_exptl_absorpt_correction_T_min  0.600
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.767
_exptl_crystal_description       block
_exptl_crystal_F_000             748.929
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.4997
_refine_diff_density_min         -0.3784
_refine_diff_density_rms         0.0659
_refine_ls_d_res_high            0.8406
_refine_ls_d_res_low             6.8171
_refine_ls_goodness_of_fit_ref   1.0557
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    36
_refine_ls_number_parameters     413
_refine_ls_number_reflns         4950
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.0556
_refine_ls_R_factor_all          0.0176
_refine_ls_R_factor_gt           0.0160
_refine_ls_shift/su_max          0.0009
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0170P)^2^+1.3372P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0406
_refine_ls_wR_factor_ref         0.0416
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              12
_reflns_limit_k_min              -11
_reflns_limit_l_max              18
_reflns_limit_l_min              0
_reflns_number_gt                4702
_reflns_number_total             4950
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d2dt03230a2.cif
_cod_data_source_block           1_a
_cod_depositor_comments          'Adding full bibliography for 7712576.cif.'
_cod_original_formula_sum        'C27 H25 Eu1 N4 O10 S1'
_cod_database_code               7712576
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 O1W-O3_$1
 3.2 with sigma of 0.01
3. Others
 Sof(C13A)=Sof(H13A)=Sof(C14A)=Sof(H14A)=1-FVAR(1)
 Sof(C13)=Sof(H13)=Sof(C14)=Sof(H14)=FVAR(1)
 Sof(C10A)=Sof(C11A)=Sof(N1A)=Sof(H1A)=Sof(S1A)=Sof(N2A)=Sof(H2A)=1-FVAR(2)
 Sof(S1)=Sof(N1)=Sof(H1)=Sof(N2)=Sof(H2)=Sof(C10)=Sof(C11)=FVAR(2)
4.a Free rotating group:
 O1W(H1Wa,H1Wb)
4.b Secondary CH2 refined with riding coordinates:
 N3(H3a,H3b)
4.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6), C8(H8), C13(H13), C14(H14), C16(H16), C18(H18), C20(H20),
 C13A(H13A), C14A(H14A)
4.d Idealised Me refined as rotating group:
 C23(H23a,H23b,H23c), C24(H24a,H24b,H24c)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 63 electrons were 
found in a volume of 229\%A^3^ in 1 void per unit cell. 
This is consistent with the presence of 1[C3H7NO] per Formula Unit 
which account for 80 electrons per unit cell.

The count is a bit short because of the disorder present in another 
part of the molecule.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'