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_4515277
_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 H17.5 Gd2 N2 O12'
_chemical_formula_sum            'C17.5 H17.5 Gd2 N2 O12'
_chemical_formula_weight         762.33
_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             2018-02-02
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_cell_angle_alpha                90
_cell_angle_beta                 110.400(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   25.809(5)
_cell_length_b                   10.2855(16)
_cell_length_c                   21.999(4)
_cell_measurement_reflns_used    9994
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      27.567
_cell_measurement_theta_min      2.241
_cell_volume                     5473.6(17)
_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      100.15
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0391
_diffrn_reflns_av_unetI/netI     0.0357
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            19743
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.021
_diffrn_reflns_theta_min         2.716
_exptl_absorpt_coefficient_mu    4.859
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.3984
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/3 (Bruker,2014/3) was used for absorption correction. wR2(int) was 0.1256 before and 0.0416 after correction. The Ratio of minimum to maximum transmission is 0.5343. The \l/2 correction factor is 0.00150.'
_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    1.850
_exptl_crystal_description       block
_exptl_crystal_F_000             2884
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.938
_refine_diff_density_min         -1.279
_refine_diff_density_rms         0.190
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         5351
_refine_ls_number_restraints     89
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0373
_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^)+(0.0299P)^2^+121.4116P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0856
_refine_ls_wR_factor_ref         0.0875
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4808
_reflns_number_total             5351
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            Gd.cif
_cod_data_source_block           c2cc
_cod_original_cell_volume        5473.5(16)
_cod_original_formula_sum        'C17.50 H17.50 Gd2 N2 O12'
_cod_database_code               4515277
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_max   0.459
_shelx_estimated_absorpt_t_min   0.365
_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
 N2-C17
 1.45 with sigma of 0.02
 N2-C18
 1.45 with sigma of 0.02
 C17-N2
 1.45 with sigma of 0.02
 C18-N2
 1.45 with sigma of 0.02
 N2-C16
 1.45 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
N2 \\sim C16 \\sim C18 \\sim C17 \\sim O9 \\sim O10: within 1.7A with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(N2) \\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C17)
\\sim Ueq, Uanis(O9) \\sim Ueq, Uanis(O10) \\sim Ueq: with sigma of 0.005 and
sigma for terminal atoms of 0.01
Uanis(C13) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(O2) \\sim
Ueq, Uanis(O1) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of
0.01
4.a Rotating group:
 O12(H12a,H12b), O11(H11a,H11b)
4.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C10(H10), C13(H13), C11(H11), C4(H4), C3(H3), C15(H15), C16(H16)
4.c Idealised Me refined as rotating group:
 C18(H18a,H18b,H18c), C17(H17a,H17b,H17c)
;
_olex2_submission_special_instructions 'No special instructions were received'