Multifunctional Ln-MOF Luminescent Probe for Efficient Sensing of Fe<sup>3+</sup>, Ce<sup>3+</sup>, and Acetone.
Zhang, Qiangsheng; Wang, Jun; Kirillov, Alexander M.; Dou, Wei; Xu, Cong; Xu, Cailing; Yang, Lizi; Fang, Ran; Liu, Weisheng; ACS applied materials & interfaces 10 (2018) 23976–23986; doi:10.1021/acsami.8b06103

data_4515278
_publ_section_title
;
 Multifunctional Ln-MOF Luminescent Probe for Efficient Sensing of
 Fe<sup>3+</sup>, Ce<sup>3+</sup>, and Acetone.
;
_journal_issue                   28
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              23976
_journal_page_last               23986
_journal_paper_doi               10.1021/acsami.8b06103
_journal_volume                  10
_journal_year                    2018
_chemical_formula_moiety         '0.25(C128 H132 Eu16 N12 O96)'
_chemical_formula_sum            'C32 H33 Eu4 N3 O24'
_chemical_formula_weight         1451.45
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2017-03-09
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_cell_angle_alpha                90
_cell_angle_beta                 111.294(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.810(15)
_cell_length_b                   10.557(5)
_cell_length_c                   22.042(14)
_cell_measurement_reflns_used    5045
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      26.636
_cell_measurement_theta_min      2.447
_cell_volume                     5596(6)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1166
_diffrn_reflns_av_unetI/netI     0.0896
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            18413
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.867
_diffrn_reflns_theta_max         24.867
_diffrn_reflns_theta_min         2.456
_exptl_absorpt_coefficient_mu    4.491
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.723
_exptl_crystal_description       block
_exptl_crystal_F_000             2760
_refine_diff_density_max         2.569
_refine_diff_density_min         -6.119
_refine_diff_density_rms         0.334
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.208
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     303
_refine_ls_number_reflns         4867
_refine_ls_number_restraints     303
_refine_ls_restrained_S_all      1.179
_refine_ls_R_factor_all          0.1077
_refine_ls_R_factor_gt           0.0971
_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^)+865.5295P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2182
_refine_ls_wR_factor_ref         0.2226
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4096
_reflns_number_total             4867
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            Eu.cif
_cod_data_source_block           eul3_0m_sq
_cod_database_code               4515278
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, H2 of O2, H1 of O1
 At 1.5 times of:
  All C(H,H,H) groups, H12 of O12, All O(H,H) groups
2. Restrained distances
 C18-N2 = N2-C17
 1.4 with sigma of 0.02
 C17-C16 = C16-C18
 2.4 with sigma of 0.02
 C17-C18
 2.4 with sigma of 0.02
 H11-H11_$1
 2.2 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O1) \\sim Ueq, Uanis(O2) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C17) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(N2) \\sim Ueq, Uanis(C16)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: H12(0.5) C16(0.5) H16(0.5) N2(0.5) C18(0.5) H18A(0.5) H18B(0.5)
 H18C(0.5) C17(0.5) H17A(0.5) H17B(0.5) H17C(0.5)
6.a Riding coordinates:
 O6(H6A,H6B), O7(H7A,H7B), O12(H12), O2(H2), C18(H18A,H18B,H18C), C17(H17A,
 H17B,H17C)
6.b Ternary CH refined with riding coordinates:
 O1(H1)
6.c Aromatic/amide H refined with riding coordinates:
 C11(H11), C8(H8), C7(H7), C3(H3), C10(H10), C14(H14), C15(H15), C16(H16)
;
_shelx_fab_checksum              62988
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'