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_4515275
_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         'C17.5 H18.5 Dy2 N2 O12'
_chemical_formula_sum            'C17.5 H18.5 Dy2 N2 O12'
_chemical_formula_weight         773.84
_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
_atom_sites_solution_primary     direct
_audit_creation_date             2017-12-30
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_cell_angle_alpha                90
_cell_angle_beta                 110.4380(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   25.6353(16)
_cell_length_b                   10.4616(7)
_cell_length_c                   21.7893(15)
_cell_measurement_reflns_used    5449
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      27.61
_cell_measurement_theta_min      2.469
_cell_volume                     5475.7(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  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_av_unetI/netI     0.0399
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            14621
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_min         2.704
_exptl_absorpt_coefficient_mu    5.470
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.877
_exptl_crystal_description       block
_exptl_crystal_F_000             2924
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.2
_platon_squeeze_details          'TITL c2c C 1 2/c 1 R = 0.03'
_refine_diff_density_max         1.304
_refine_diff_density_min         -0.767
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         5332
_refine_ls_number_restraints     59
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0278
_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^)+(0.0364P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0663
_refine_ls_wR_factor_ref         0.0695
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4408
_reflns_number_total             5332
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            Dy.cif
_cod_data_source_block           c2c
_cod_original_formula_sum        'C17.50 H18.50 Dy2 N2 O12'
_cod_database_code               4515275
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.408
_shelx_estimated_absorpt_t_min   0.342
_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
 C18-C17
 2.5 with sigma of 0.02
 N2-C18
 1.4 with sigma of 0.02
 C18-N2
 1.4 with sigma of 0.02
 C17-N2
 1.4 with sigma of 0.02
 N2-C17
 1.4 with sigma of 0.02
3. Rigid bond restraints
 N2, C17, C18, C16
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C18 \\sim N2 \\sim C17 \\sim C16: within 1.7A with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O8) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C17) \\sim Ueq, Uanis(N2) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C16)
\\sim Ueq, Uanis(O8) \\sim Ueq: with sigma of 0.005 and sigma for terminal
atoms of 0.01
Uanis(C17) \\sim Ueq, Uanis(C18) \\sim Ueq: with sigma of 2.5 and sigma for
terminal atoms of 0.2
Uanis(N2) \\sim Ueq, Uanis(C18) \\sim Ueq: with sigma of 1.4 and sigma for
terminal atoms of 0.2
Uanis(N2) \\sim Ueq, Uanis(C17) \\sim Ueq: with sigma of 1.4 and sigma for
terminal atoms of 0.2
5.a Rotating group:
 O12(H12A,H12B), O11(H11A,H11B)
5.b Aromatic/amide H refined with riding coordinates:
 C10(H10A), C13(H13), C7(H7), C11(H11), C3(H3), C4(H4), C15(H15), C16(H16)
5.c Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C17(H17A,H17B,H17C)
;
_olex2_submission_special_instructions 'No special instructions were received'