Water-stable Ni(II)-MOFs as ratiometric fluorescent probes for the detection of perfluorocarboxylic acids.
Zhang, Kai-Yang; Qiu, Zhao-Feng; Wang, Fang-Fang; Guo, Xiao-Ru; Zhao, Yue; Cui, Pei-Pei; Sun, Wei-Yin; Dalton transactions (Cambridge, England : 2003) 54 (2025) 13308–13316; doi:10.1039/d5dt01493j

data_1575409
_publ_section_title
;
 Water-stable Ni(II)-MOFs as ratiometric fluorescent probes for the
 detection of perfluorocarboxylic acids.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13308
_journal_page_last               13316
_journal_paper_doi               10.1039/d5dt01493j
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C58 H40 N8 Ni O4'
_chemical_formula_sum            'C58 H40 N8 Ni O4'
_chemical_formula_weight         971.69
_chemical_name_systematic        Ni_S
_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   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2025-05-08
_audit_creation_method
;
Olex2 1.5
(compiled 2025.04.05 svn.rf049d14d for OlexSys, GUI svn.r7224)
;
_audit_update_record
;
2025-06-24 deposited with the CCDC.	2025-08-12 downloaded from the CCDC.
;
_cell_angle_alpha                78.734(4)
_cell_angle_beta                 89.549(5)
_cell_angle_gamma                66.505(4)
_cell_formula_units_Z            2
_cell_length_a                   12.7302(15)
_cell_length_b                   14.8681(15)
_cell_length_c                   15.5867(17)
_cell_measurement_reflns_used    4118
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      50.58
_cell_measurement_theta_min      2.52
_cell_volume                     2645.4(5)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      193.00
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.1783
_diffrn_reflns_av_unetI/netI     0.1757
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            33874
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.180
_diffrn_reflns_theta_min         2.522
_diffrn_source_current           2.86
_diffrn_source_power             0.19931339999999997
_diffrn_source_voltage           69.69
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.318
_exptl_absorpt_correction_T_max  0.7506
_exptl_absorpt_correction_T_min  0.5715
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1544 before and 0.0751 after correction.
The Ratio of minimum to maximum transmission is 0.7614.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear greenish green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.220
_exptl_crystal_description       block
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.976
_refine_diff_density_min         -0.739
_refine_diff_density_rms         0.145
_refine_ls_extinction_coef       0.0024(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     641
_refine_ls_number_reflns         9658
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.1942
_refine_ls_R_factor_gt           0.1178
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3080
_refine_ls_wR_factor_ref         0.3541
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4862
_reflns_number_total             9658
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt01493j2.cif
_cod_data_source_block           MOF2
_cod_depositor_comments
'Adding full bibliography for 1575408--1575409.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1575409
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C11(H11), C13(H13), C16(H16), C17(H17), C18(H18), C19(H19), C21(H21),
 C22(H22), C24(H24), C25(H25), C26(H26), C27(H27), C29(H29), C30(H30), C32(H32),
  C34(H34), C35(H35), C36(H36), C38(H38), C39(H39), C40(H40), C41(H41),
 C42(H42), C43(H43), C44(H44), C45(H45), C46(H46), C47(H47), C48(H48), C49(H49),
  C50(H50), C51(H51), C52(H52), C53(H53), C54(H54), C55(H55), C56(H56),
 C57(H57), C58(H58)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              49483
_shelx_fab_checksum              75613
_olex2_submission_special_instructions 'No special instructions were received'