A novel 2D metal–organic framework probe: a highly sensitive and visual fluorescent sensor for Al3+, Cr3+ and Fe3+ ions
Shi, Min; Fu, Chenchen; Yu, Jie; Yang, Yapu; Shi, Pengfei; New Journal of Chemistry 46 (2022) 18911–18916; doi:10.1039/D2NJ03911G

data_7061878
_publ_section_title
;
 A novel 2D metal--organic framework probe: a highly sensitive and visual
 fluorescent sensor for Al3+, Cr3+ and Fe3+ ions
;
_journal_issue                   39
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              18911
_journal_page_last               18916
_journal_paper_doi               10.1039/D2NJ03911G
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'C66 H42 N5 O16 Tb2'
_chemical_formula_sum            'C66 H70 N5 O16 Tb2'
_chemical_formula_weight         1507.11
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2021-06-12
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-06-12 deposited with the CCDC.	2022-09-15 downloaded from the CCDC.
;
_cell_angle_alpha                76.871(2)
_cell_angle_beta                 89.666(2)
_cell_angle_gamma                81.002(2)
_cell_formula_units_Z            1
_cell_length_a                   8.3473(3)
_cell_length_b                   17.4598(7)
_cell_length_c                   18.3029(7)
_cell_measurement_reflns_used    9943
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.31
_cell_measurement_theta_min      2.29
_cell_volume                     2564.59(17)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150.0
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_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  0.0601
_diffrn_reflns_av_unetI/netI     0.0364
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            63101
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.421
_diffrn_reflns_theta_min         2.286
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.412
_exptl_absorpt_correction_T_max  0.0276
_exptl_absorpt_correction_T_min  0.0099
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0766 before and 0.0617 after correction.
The Ratio of minimum to maximum transmission is 0.3587.
The \l/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    0.976
_exptl_crystal_F_000             759
_refine_diff_density_max         1.174
_refine_diff_density_min         -1.059
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     455
_refine_ls_number_reflns         10503
_refine_ls_number_restraints     526
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0405
_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^)+(0.0792P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1109
_refine_ls_wR_factor_ref         0.1169
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8830
_reflns_number_total             10503
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nj03911g2.cif
_cod_data_source_block           mo_0608_1_0m_sq_sq
_cod_depositor_comments          'Adding full bibliography for 7061878.cif.'
_cod_database_code               7061878
_shelx_shelxl_version_number     2016/6
_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-N3
 1.5 with sigma of 0.01
 C19-N2
 1.5 with sigma of 0.01
 C38-N1
 1.51 with sigma of 0.01
3. Rigid bond restraints
 O7, C37
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
N4 \\sim C35 \\sim C34 \\sim C36 \\sim C35 \\sim C36 \\sim C34 \\sim N4: within
3.8A with sigma of 0.01 and sigma for terminal atoms of 0.01
N21 \\sim C35 \\sim C34 \\sim C36 \\sim N4: within 3.8A with sigma of 0.01 and
sigma for terminal atoms of 0.01
C8 \\sim C13 \\sim C17 \\sim C10 \\sim C9 \\sim C19 \\sim C18 \\sim C16 \\sim
C15 \\sim C14 \\sim N3 \\sim N2: within 3.8A with sigma of 0.01 and sigma for
terminal atoms of 0.01
C38 \\sim C39 \\sim N1 \\sim C37 \\sim O7: within 3.8A with sigma of 0.01 and
sigma for terminal atoms of 0.01
Uanis(C34) \\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(N21) \\sim Ueq, Uanis(C36)
\\sim Ueq, Uanis(N4) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms
of 0.01
Uanis(N2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(N2) = Uanis(N3)
5. Others
 Fixed Sof: C17(0.5) C10(0.5) C9(0.5) C19(0.5) C18(0.5) C16(0.5) C15(0.5)
 C14(0.5) N3(0.5) N2(0.5) N4(0.25) N21(0.25)
6.a Riding coordinates:
 O8(H8A,H8B), C39(H39A,H39B,H39C)
6.b Aromatic/amide H refined with riding coordinates:
 C22(H22), C7(H7), C3(H3), C24(H24), C6(H6), C25(H25), C21(H21), C4(H4),
 C29(H29), C33(H33), C30(H30), C37(H37), C32(H32)
6.c Idealised Me refined as rotating group:
 C38(H38A,H38B,H38C)
;
_shelx_res_checksum              75088
_shelx_fab_checksum              21547
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'