A biomimetic Fe(III)-metal-organic framework nanosphere-based dual modal probe for aqueous and intracellular sensing of nicotine and its metabolite cotinine.
Dhillon, Arshminder Kaur; Jhilta, Agrim; Ladhi, Ritu; Bagdwal, Harshita; Singh, Ashi; Verma, Rahul K.; Singh, Monika; Nanoscale 17 (2025) 14630–14636; doi:10.1039/d5nr00785b

data_1574742
_publ_section_title
;
 A biomimetic Fe(III)-metal-organic framework nanosphere-based dual modal
 probe for aqueous and intracellular sensing of nicotine and its
 metabolite cotinine.
;
_journal_issue                   24
_journal_name_full               Nanoscale
_journal_page_first              14630
_journal_page_last               14636
_journal_paper_doi               10.1039/d5nr00785b
_journal_volume                  17
_journal_year                    2025
_chemical_formula_moiety         'C43 H33 Fe3 O16, 2(C3 H7 N O)'
_chemical_formula_sum            'C49 H47 Fe3 N2 O18'
_chemical_formula_weight         1119.43
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2024-02-28
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-05-15 deposited with the CCDC.	2025-05-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.1268(7)
_cell_length_b                   20.8958(9)
_cell_length_c                   27.5204(12)
_cell_measurement_reflns_used    12248
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      28.302
_cell_measurement_theta_min      2.085
_cell_volume                     9849.0(7)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/4 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.00
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0757
_diffrn_reflns_av_unetI/netI     0.0279
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            238131
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.302
_diffrn_reflns_theta_min         2.085
_exptl_absorpt_coefficient_mu    0.949
_exptl_absorpt_correction_T_max  0.876
_exptl_absorpt_correction_T_min  0.778
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'clear brownish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_description       block
_exptl_crystal_F_000             4616
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.622
_refine_diff_density_min         -0.703
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     654
_refine_ls_number_reflns         12228
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0593
_refine_ls_R_factor_gt           0.0431
_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^)+(0.0499P)^2^+17.9602P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1094
_refine_ls_wR_factor_ref         0.1240
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9849
_reflns_number_total             12228
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5nr00785b2.cif
_cod_data_source_block           as_ms_a1
_cod_depositor_comments          'Adding full bibliography for 1574742.cif.'
_cod_database_code               1574742
_shelx_shelxl_version_number     2016/4
_shelx_estimated_absorpt_t_max   0.879
_shelx_estimated_absorpt_t_min   0.770
_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.a Rotating group:
 O14(H14A,H14B)
2.b Aromatic/amide H refined with riding coordinates:
 C43(H43), C21(H21), C7(H7), C3(H3), C17(H17), C42(H42), C20(H20), C18(H18),
 C19(H19), C5(H5), C4(H4), C38(H38), C6(H6), C41(H41), C31(H31), C14(H14),
 C10(H10), C39(H39), C40(H40), C28(H28), C47(H47), C13(H13), C12(H12), C11(H11),
  C24(H24), C35(H35), C25(H25), C26(H26), C27(H27), C32(H32), C44(H44),
 C34(H34), C33(H33)
2.c Idealised Me refined as rotating group:
 C48(H48A,H48B,H48C), C49(H49A,H49B,H49C), C45(H45A,H45B,H45C), C46(H46A,H46B,
 H46C)
;
_shelx_res_checksum              56291
_olex2_submission_special_instructions 'No special instructions were received'