Fluoride ion chelation <i>via</i> pnictogen bonding using a distibora[1.1]ferrocenophane.
Thakur, Arunabha; Murphy, Brendan L.; Jiang, You; Bhuvanesh, Nattamai; Gabbaï, François P; Chemical communications (Cambridge, England) 62 (2026) 5293–5296; doi:10.1039/d5cc06492a

data_7135438
_publ_section_title
;
 Fluoride ion chelation <i>via</i> pnictogen bonding using a
 distibora[1.1]ferrocenophane.
;
_journal_issue                   18
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              5293
_journal_page_last               5296
_journal_paper_doi               10.1039/d5cc06492a
_journal_volume                  62
_journal_year                    2026
_chemical_formula_moiety         'C32 H26 Fe2 Sb2'
_chemical_formula_sum            'C32 H26 Fe2 Sb2'
_chemical_formula_weight         765.73
_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             2026-01-09
_audit_creation_method
;
Olex2 1.5-beta
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_audit_update_record
;
2026-01-12 deposited with the CCDC.	2026-01-27 downloaded from the CCDC.
;
_cell_angle_alpha                111.794(3)
_cell_angle_beta                 92.182(3)
_cell_angle_gamma                105.042(3)
_cell_formula_units_Z            1
_cell_length_a                   7.5974(2)
_cell_length_b                   8.8039(3)
_cell_length_c                   10.7370(3)
_cell_measurement_reflns_used    8178
_cell_measurement_temperature    99.9(4)
_cell_measurement_theta_max      77.8980
_cell_measurement_theta_min      4.4360
_cell_volume                     636.71(4)
_computing_cell_refinement       'CrysAlisPro 1.171.44.136a (Rigaku OD, 2025)'
_computing_data_collection       'CrysAlisPro 1.171.44.136a (Rigaku OD, 2025)'
_computing_data_reduction        'CrysAlisPro 1.171.44.136a (Rigaku OD, 2025)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.9(4)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w   -119.00 -25.00   0.50    0.30    --  -47.53 -76.00  83.00  188
  2  \w    -70.00  25.00   0.50    0.30    --  -47.53  76.00-150.00  190
  3  \w   -114.00 -19.00   0.50    0.90    --  -91.75  76.00-150.00  190
  4  \w   -163.00 -69.00   0.50    0.90    --  -91.75 -76.00  83.00  188
  5  \w     42.00 136.00   0.50    0.90    --  113.25 -76.00  83.00  188
  6  \w     91.00 178.00   0.50    0.90    --  113.25  76.00-150.00  174
  7  \w     42.00 136.00   0.50    0.90    --  113.25 -76.00  83.00  188
  8  \w     91.00 178.00   0.50    0.90    --  113.25  76.00-150.00  174
  9  \w    -12.00  28.00   0.50    0.30    --  -47.53  19.00  30.00   80
 10  \w     34.00  95.00   0.50    0.30    --   47.53-125.00-150.00  122
 11  \w    -24.00  70.00   0.50    0.30    --   47.53 -76.00  83.00  188
 12  \w    -27.00  12.00   0.50    0.30    --   47.53 -19.00-180.00   78
 13  \w    -27.00  12.00   0.50    0.30    --   47.53 -19.00  90.00   78
 14  \w    -24.00  70.00   0.50    0.30    --   47.53 -76.00  83.00  188
 15  \w     25.00 119.00   0.50    0.30    --   47.53  76.00-150.00  188
 16  \w    -49.00 -20.00   0.50    0.90    --  -91.75  45.00  60.00   58
 17  \w    -75.00 -19.00   0.50    0.90    --  -91.75  61.00   0.00  112
 18  \w    -49.00 -20.00   0.50    0.90    --  -91.75  45.00   0.00   58
 19  \w    -49.00 -20.00   0.50    0.90    --  -91.75  45.00  30.00   58
 20  \w     42.00 106.00   0.50    0.90    --  113.25 -95.00  90.00  128
 21  \w     42.00 106.00   0.50    0.90    --  113.25 -95.00 -90.00  128
 22  \w     42.00 106.00   0.50    0.90    --  113.25 -95.00 -90.00  128
 23  \w    101.00 178.00   0.50    0.90    --  113.25  45.00 -90.00  154
 24  \w     42.00 106.00   0.50    0.90    --  113.25 -95.00-180.00  128
 25  \w     42.00 106.00   0.50    0.90    --  113.25 -95.00  60.00  128
 26  \w    101.00 178.00   0.50    0.90    --  113.25  30.00-180.00  154
 27  \w     42.00  75.00   0.50    0.90    --  113.25 -61.00  90.00   66
 28  \w     42.00  75.00   0.50    0.90    --  113.25 -61.00-150.00   66
 29  \w     42.00  75.00   0.50    0.90    --  113.25 -61.00-120.00   66
 30  \w     42.00 111.00   0.50    0.90    --  113.25-125.00  90.00  138
 31  \w     95.00 178.00   0.50    0.90    --  113.25 125.00 120.00  166
 32  \w     42.00 106.00   0.50    0.90    --  113.25 -95.00-150.00  128
 33  \w    100.00 176.00   0.50    0.90    --  113.25  15.00-120.00  152
 34  \w     42.00 106.00   0.50    0.90    --  113.25 -95.00 -30.00  128
 35  \w     42.00  75.00   0.50    0.90    --  113.25 -61.00 150.00   66
 36  \w    110.00 178.00   0.50    0.90    --  113.25  77.00  90.00  136
 37  \w     42.00 106.00   0.50    0.90    --  113.25 -95.00-120.00  128
 38  \w     42.00 106.00   0.50    0.90    --  113.25 -95.00   0.00  128
 39  \w     42.00  75.00   0.50    0.90    --  113.25 -61.00 120.00   66
 40  \w     42.00 106.00   0.50    0.90    --  113.25 -95.00  30.00  128
 41  \w     95.00 178.00   0.50    0.90    --  113.25 125.00-180.00  166
 42  \w     42.00  92.50   0.50    0.90    --  113.25-125.00  30.00  101
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1164350000
_diffrn_orient_matrix_UB_12      0.0727168000
_diffrn_orient_matrix_UB_13      0.1087502000
_diffrn_orient_matrix_UB_21      -0.1638665000
_diffrn_orient_matrix_UB_22      -0.1625227000
_diffrn_orient_matrix_UB_23      -0.0714520000
_diffrn_orient_matrix_UB_31      0.0684930000
_diffrn_orient_matrix_UB_32      -0.0848445000
_diffrn_orient_matrix_UB_33      0.0865764000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_av_unetI/netI     0.0310
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            11968
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.452
_diffrn_reflns_theta_min         4.486
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_current           '1 mA'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_source_voltage           '50 kV'
_exptl_absorpt_coefficient_mu    25.741
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.17733
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.44.136a (Rigaku Oxford Diffraction, 2025)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.997
_exptl_crystal_description       plate
_exptl_crystal_F_000             372
_exptl_crystal_size_max          0.101
_exptl_crystal_size_mid          0.098
_exptl_crystal_size_min          0.035
_refine_diff_density_max         0.947
_refine_diff_density_min         -1.130
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     171
_refine_ls_number_reflns         2582
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0332
_refine_ls_R_factor_gt           0.0315
_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^)+(0.0564P)^2^+0.9095P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0841
_refine_ls_wR_factor_ref         0.0851
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2448
_reflns_number_total             2582
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc06492a2.cif
_cod_data_source_block           fg_at_tetra
_cod_depositor_comments
'Adding full bibliography for 7135436--7135439.cif.'
_cod_original_cell_volume        636.70(4)
_cod_database_code               7135438
_shelx_shelxl_version_number     2019/1
_shelx_estimated_absorpt_t_max   0.466
_shelx_estimated_absorpt_t_min   0.181
_diffrn_oxdiff_digest_hkl
;
436030d445238bf6596f54168836d83958df86
;
_diffrn_oxdiff_digest_od_ed
;

;
_diffrn_oxdiff_measurement_exp_name AT_test_tetra.par
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Ternary CH refined with riding coordinates:
 C9(H9), C11(H11), C12(H12), C16(H16), C8(H8), C10(H10)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6), C5(H5), C3(H3), C2(H2)
;
_shelx_res_checksum              99345
_shelx_hkl_checksum              74001
_olex2_exptl_crystal_mounting_method
'The crystal was mounted on a MITIGEN holder'
_olex2_submission_original_sample_id FGB_AT_260108_dSc_tetra
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 4.580
_oxdiff_exptl_absorpt_empirical_full_min 0.522