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_1575408
_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         'C70 H48 N8 Ni2 O8'
_chemical_formula_sum            'C70 H48 N8 Ni2 O8'
_chemical_formula_weight         1246.58
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2025-06-10
_audit_creation_method
;
Olex2 1.5
(compiled 2025.05.31 svn.r86d253d1 for OlexSys, GUI svn.r7254)
;
_audit_update_record
;
2025-06-24 deposited with the CCDC.	2025-08-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.854(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   31.3676(15)
_cell_length_b                   9.3947(5)
_cell_length_c                   26.1032(11)
_cell_measurement_reflns_used    5449
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      23.87
_cell_measurement_theta_min      2.27
_cell_volume                     7468.6(6)
_computing_cell_refinement       'SAINT V8.41 (?, 2016)'
_computing_data_reduction        'SAINT V8.41 (?, 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    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      193.00
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_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  0.0608
_diffrn_reflns_av_unetI/netI     0.1065
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            29169
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.362
_diffrn_reflns_theta_min         1.828
_diffrn_source_current           40.0
_diffrn_source_power             2.0
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.557
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6635
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1224 before and 0.0678 after correction.
The Ratio of minimum to maximum transmission is 0.8904.
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    1.109
_exptl_crystal_description       block
_exptl_crystal_F_000             2576
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.524
_refine_diff_density_min         -0.474
_refine_diff_density_rms         0.065
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.09(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     831
_refine_ls_number_reflns         13389
_refine_ls_number_restraints     141
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.1114
_refine_ls_R_factor_gt           0.0610
_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^)+(0.0810P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1437
_refine_ls_wR_factor_ref         0.1735
_reflns_Friedel_coverage         0.837
_reflns_Friedel_fraction_full    0.957
_reflns_Friedel_fraction_max     0.952
_reflns_number_gt                8309
_reflns_number_total             13389
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt01493j2.cif
_cod_data_source_block           MOF1
_cod_depositor_comments
'Adding full bibliography for 1575408--1575409.cif.'
_cod_database_code               1575408
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.936
_shelx_estimated_absorpt_t_min   0.936
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.91(2)
 0.09(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3. Restrained distances
 Ni2-N7 \\sim Ni2-N7A
 with sigma of 0.02
 N7-C51 \\sim N7A-C51A
 with sigma of 0.02
 N7-C61 \\sim N7A-C61A
 with sigma of 0.02
 N8-C51 \\sim N8-C51A
 with sigma of 0.02
 N8-C60 \\sim N8-C60A
 with sigma of 0.02
 C60-C61 \\sim C60A-C61A
 with sigma of 0.02
 Ni2-C51 \\sim Ni2-C51A
 with sigma of 0.04
 Ni2-C61 \\sim Ni2-C61A
 with sigma of 0.04
 N7-N8 \\sim N7A-N8
 with sigma of 0.04
 N7-C60 \\sim N7A-C60A
 with sigma of 0.04
 N8-C61 \\sim N8-C61A
 with sigma of 0.04
 C51-C61 \\sim C51A-C61A
 with sigma of 0.04
4. Restrained planarity
 N7A, C51A, N8, C60A, C61A
 with sigma of 0.1
5. Uiso/Uaniso restraints and constraints
N7 \\sim N8 \\sim C51 \\sim C60 \\sim C61 \\sim N7A \\sim C51A \\sim C60A \\sim
C61A \\sim C37: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
6. Others
 Sof(N7A)=Sof(C51A)=Sof(H51A)=Sof(C60A)=Sof(H60A)=Sof(C61A)=Sof(H61A)=1-FVAR(1)
 Sof(N7)=Sof(C51)=Sof(H51)=Sof(C60)=Sof(H60)=Sof(C61)=Sof(H61)=FVAR(1)
7.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C5(H5), C9(H9), C11(H11), C12(H12), C14(H14), C16(H16), C20(H20),
 C21(H21), C22(H22), C23(H23), C26(H26), C28(H28), C29(H29), C30(H30), C31(H31),
  C32(H32), C35(H35), C36(H36), C38(H38), C39(H39), C40(H40), C41(H41),
 C42(H42), C43(H43), C45(H45), C46(H46), C47(H47), C48(H48), C49(H49), C50(H50),
  C51(H51), C52(H52), C53(H53), C54(H54), C56(H56), C58(H58), C59(H59),
 C60(H60), C61(H61), C63(H63), C64(H64), C65(H65), C66(H66), C67(H67), C68(H68),
  C69(H69), C70(H70), C51A(H51A), C60A(H60A), C61A(H61A)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              69687
_shelx_fab_checksum              40077
_olex2_submission_special_instructions 'No special instructions were received'