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_7135437
_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         '2(C22 H13 Cl4 Fe O2 Sb), C H2 Cl2'
_chemical_formula_sum            'C45 H28 Cl10 Fe2 O4 Sb2'
_chemical_formula_weight         1342.37
_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     dual
_audit_creation_date             2023-01-10
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2025-11-12 deposited with the CCDC.	2026-01-27 downloaded from the CCDC.
;
_cell_angle_alpha                69.563(3)
_cell_angle_beta                 79.623(3)
_cell_angle_gamma                78.431(3)
_cell_formula_units_Z            2
_cell_length_a                   11.9378(12)
_cell_length_b                   12.3613(13)
_cell_length_c                   16.8723(17)
_cell_measurement_reflns_used    9322
_cell_measurement_temperature    110.0
_cell_measurement_theta_max      30.544
_cell_measurement_theta_min      2.224
_cell_volume                     2269.2(4)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       'APEX 3 (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      110.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II DUO (PHOTON 100)'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0516
_diffrn_reflns_av_unetI/netI     0.0428
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            73408
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.569
_diffrn_reflns_theta_min         1.754
_diffrn_source                   'Bruker APEX-II Duo (Mo sealed-tube)'
_diffrn_source_current           40.0
_diffrn_source_power             1.6
_diffrn_source_voltage           40.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.438
_exptl_absorpt_correction_T_max  0.4330
_exptl_absorpt_correction_T_min  0.3292
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1136 before and 0.0533 after correction.
The Ratio of minimum to maximum transmission is 0.7603.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.965
_exptl_crystal_description       block
_exptl_crystal_F_000             1308
_exptl_crystal_size_max          0.536
_exptl_crystal_size_mid          0.399
_exptl_crystal_size_min          0.268
_refine_diff_density_max         0.827
_refine_diff_density_min         -0.645
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     633
_refine_ls_number_reflns         13817
_refine_ls_number_restraints     160
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_gt           0.0368
_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^)+(0.0238P)^2^+3.7565P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0657
_refine_ls_wR_factor_ref         0.0709
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10947
_reflns_number_total             13817
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc06492a2.cif
_cod_data_source_block           fg_at20
_cod_depositor_comments
'Adding full bibliography for 7135436--7135439.cif.'
_cod_database_code               7135437
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.561
_shelx_estimated_absorpt_t_min   0.355
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 Cl2S-C3S = Cl1S-C3S
 1.771 with sigma of 0.01
 Cl2S-Cl1S
 2.916 with sigma of 0.03
 Cl4S-C5S = Cl6S-C5S
 1.771 with sigma of 0.01
 Cl4S-Cl6S
 2.916 with sigma of 0.03
3. Uiso/Uaniso restraints and constraints
Cl1S \\sim Cl2S \\sim C3S: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
Cl4S \\sim Cl6S \\sim C5S: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
Cl4T \\sim Cl6T \\sim C5T \\sim Cl4S \\sim Cl6S \\sim C5S: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02 within 2A
Cl1T \\sim Cl2T \\sim C3T \\sim Cl1S \\sim Cl2S \\sim C3S: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(C5T) = Uanis(C5S)
4. Rigid body (RIGU) restrains
 Cl1S, Cl2S, C3S
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl4S, Cl6S, C5S
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl4T, Cl6T, C5T, Cl4S, Cl6S, C5S
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 Cl1T, Cl2T, C3T, Cl1S, Cl2S, C3S
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Others
 Sof(Cl2T)=Sof(Cl1T)=Sof(C3T)=Sof(H3TA)=Sof(H3TB)=0.5*(1-FVAR(2))
 Sof(Cl2S)=Sof(Cl1S)=Sof(C3S)=Sof(H3SA)=Sof(H3SB)=0.5*FVAR(2)
 Sof(Cl4T)=Sof(Cl6T)=Sof(C5T)=Sof(H5TA)=Sof(H5TB)=0.5*(1-FVAR(3))
 Sof(Cl4S)=Sof(Cl6S)=Sof(C5S)=Sof(H5SA)=Sof(H5SB)=0.5*FVAR(3)
6.a Free rotating group:
 Cl2T(Cl1T,C3T), Cl4T(Cl6T,C5T), Cl2S(Cl1S,C3S), Cl4S(Cl6S,C5S)
6.b Secondary CH2 refined with riding coordinates:
 C3T(H3TA,H3TB), C5T(H5TA,H5TB), C3S(H3SA,H3SB), C5S(H5SA,H5SB)
6.c Aromatic/amide H refined with riding coordinates:
 C16(H16), C12(H12), C14(H14), C13(H13), C15(H15), C2(H2), C3(H3), C4(H4),
 C5(H5), C6(H6), C7(H7), C8(H8), C10(H10), C34(H34), C35(H35), C36(H36),
 C38(H38), C37(H37), C27(H27), C26(H26), C25(H25), C24(H24), C32(H32), C30(H30),
  C29(H29), C28(H28)
;
_shelx_res_checksum              31370
_shelx_hkl_checksum              31969
_olex2_exptl_crystal_mounting_method
'The crystal was mounted on a MITIGEN holder'
_olex2_submission_original_sample_id FGB_AT_230105_dQ_AT17R
_olex2_submission_special_instructions 'No special instructions were received'