A responsive Co(II) <sup>19</sup>F PARAShift probe: activation of Fermi contact interactions triggered by pH-dependent coordination changes.
Scott, Kathleen M.; Kadakia, Rahul T.; Hastings, Christopher D.; Barone, Georgia E. F.; Reyna, Jackson A.; Xiong, Jin; Guo, Yisong; Que, Emily L.; Chemical communications (Cambridge, England) 62 (2026) 6741–6745; doi:10.1039/d6cc00957c

data_7135583
_publ_section_title
;
 A responsive Co(II) <sup>19</sup>F PARAShift probe: activation of Fermi
 contact interactions triggered by pH-dependent coordination changes.
;
_journal_issue                   25
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              6741
_journal_page_last               6745
_journal_paper_doi               10.1039/d6cc00957c
_journal_volume                  62
_journal_year                    2026
_chemical_formula_moiety         'C18 H23 Co F5 N4 O5 S, H2 O'
_chemical_formula_sum            'C18 H25 Co F5 N4 O6 S'
_chemical_formula_weight         579.41
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2020-02-18
_audit_creation_method
;
Olex2 1.3
(compiled 2019.09.11 svn.r3662 for OlexSys, GUI svn.r5938)
;
_audit_update_record
;
2026-02-12 deposited with the CCDC.	2026-03-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.130(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.7293(12)
_cell_length_b                   21.385(3)
_cell_length_c                   17.178(3)
_cell_measurement_reflns_used    955
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      23.42
_cell_measurement_theta_min      3.07
_cell_volume                     2440.7(7)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD area detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0764
_diffrn_reflns_av_unetI/netI     0.0711
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            37631
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.833
_diffrn_reflns_theta_min         2.252
_diffrn_source                   'sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.868
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.5372
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0548 before and 0.0401 after correction.
The Ratio of minimum to maximum transmission is 0.7202.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour            'clear pink'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_description       prism
_exptl_crystal_F_000             1188
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.739
_refine_diff_density_min         -0.554
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         6949
_refine_ls_number_restraints     335
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0914
_refine_ls_R_factor_gt           0.0542
_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^)+(0.0671P)^2^+0.5249P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1228
_refine_ls_wR_factor_ref         0.1355
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4628
_reflns_number_total             6949
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d6cc00957c2.cif
_cod_data_source_block           co-sf5
_cod_depositor_comments
'Adding full bibliography for 7135583--7135584.cif.'
_cod_original_cell_volume        2440.6(7)
_cod_database_code               7135583
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.896
_shelx_estimated_absorpt_t_min   0.763
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2. Restrained distances
 N1-C3 = N1-C10 = N2-C4 = N2-C7 = N3-C8 = N3-C9
 1.48 with sigma of 0.02
 N1A-C3A = N1A-C10A = N2A-C4A = N2A-C7A = N3A-C8A = N3A-C9A
 1.48 with sigma of 0.02
 C3-C4 = C7-C8 = C9-C10 = C3A-C4A = C7A-C8A = C9A-C10A
 1.5 with sigma of 0.02
 N1-C4 = N1-C9 = N2-C3 = N2-C8 = N3-C10 = N3-C7
 2.48 with sigma of 0.02
 N1A-C4A = N1A-C9A = N2A-C3A = N2A-C8A = N3A-C10A = N3A-C7A
 2.48 with sigma of 0.01
 H1C-O1
 0.8 with sigma of 0.02
 H1D-O1
 0.8 with sigma of 0.02
 N1-C10 \\sim N1-C10A
 with sigma of 0.02
 N3-C9 \\sim N3-C9A
 with sigma of 0.02
 C9-C10 \\sim C9A-C10A
 with sigma of 0.02
 N1-C9 \\sim N1-C9A
 with sigma of 0.04
 N3-C10 \\sim N3-C10A
 with sigma of 0.04
 C7-C8 \\sim C7A-C8A
 with sigma of 0.02
 N2-C8 \\sim N2-C8A
 with sigma of 0.04
 N3-C7 \\sim N3-C7A
 with sigma of 0.04
 N2-C7 \\sim N2-C7A
 with sigma of 0.01
 N3-C8 \\sim N3-C8A
 with sigma of 0.01
 C7-C8 \\sim C7A-C8A \\sim C9-C10 \\sim C9A-C10A
 with sigma of 0.01
 N1-C3 \\sim N1-C3A
 with sigma of 0.02
 N2-C4 \\sim N2-C4A
 with sigma of 0.02
 C3-C4 \\sim C3A-C4A
 with sigma of 0.02
 N1-C4 \\sim N1-C4A
 with sigma of 0.04
 N2-C3 \\sim N2-C3A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C7 \\sim C8 \\sim C7A \\sim C8A: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
All non-hydrogen atoms restrained to be isotropic: with sigma of 0.01 and sigma
for terminal atoms of 0.02
Uanis(N1) = Uanis(N1A)
4. Others
 Sof(N1A)=Sof(N2A)=Sof(N3A)=Sof(C3A)=Sof(H3AA)=Sof(H3AB)=Sof(C4A)=Sof(H4AA)=
 Sof(H4AB)=Sof(C7A)=Sof(H7AA)=Sof(H7AB)=Sof(C8A)=Sof(H8AA)=Sof(H8AB)=Sof(C9A)=
 Sof(H9AA)=Sof(H9AB)=Sof(C10A)=Sof(H10C)=Sof(H10D)=1-FVAR(1)
 Sof(N1)=Sof(N2)=Sof(N3)=Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(C4)=Sof(H4A)=Sof(H4B)=
 Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(C9)=Sof(H9A)=Sof(H9B)=
 Sof(C10)=Sof(H10A)=Sof(H10B)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C4(H4A,H4B), C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,
 H10B), C3A(H3AA,H3AB), C4A(H4AA,H4AB), C7A(H7AA,H7AB), C8A(H8AA,H8AB),
 C9A(H9AA,H9AB), C10A(H10C,H10D)
5.b Aromatic/amide H refined with riding coordinates:
 N4(H4), C14(H14), C15(H15), C17(H17), C18(H18)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              69834
_shelx_fab_checksum              51873
_olex2_submission_special_instructions 'No special instructions were received'