New examples of –C–F–Ae (Ae = alkaline earth) and –C–F–K bonding
Werner, Daniel; Guo, Zhifang; Blair, Victoria L.; Deacon, Glen B.; Junk, Peter C.; New Journal of Chemistry 49 (2025) 18725–18734; doi:10.1039/D5NJ03383G

data_7064062
_publ_section_title
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 New examples of --C--F--Ae (Ae = alkaline earth) and --C--F--K bonding
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_journal_issue                   43
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              18725
_journal_page_last               18734
_journal_paper_doi               10.1039/D5NJ03383G
_journal_volume                  49
_journal_year                    2025
_chemical_formula_moiety         'C174 H168 Ba19 F80 N18 O24'
_chemical_formula_sum            'C174 H168 Ba19 F80 N18 O24'
_chemical_formula_weight         7024.71
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2025-06-04
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Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
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_audit_update_record
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2025-07-23 deposited with the CCDC.	2025-10-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                120
_cell_formula_units_Z            3
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_cell_measurement_theta_min      1.6
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_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
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_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'Phi Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
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_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -43
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_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
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_diffrn_reflns_theta_min         1.636
_diffrn_source                   'MX Beamline Australian Synchrotron'
_exptl_absorpt_coefficient_mu    2.472
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
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_exptl_crystal_description       prism
_exptl_crystal_F_000             9942
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.06
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_refine_diff_density_max         1.290
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0791P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_Friedel_coverage         0.000
_reflns_number_gt                7450
_reflns_number_total             11839
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5nj03383g2.cif
_cod_data_source_block           new_sad_a_sq
_cod_depositor_comments
'Adding full bibliography for 7064055--7064062.cif.'
_cod_original_cell_volume        23143(8)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               7064062
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_shelx_estimated_absorpt_t_max   0.908
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_olex2_refinement_description
;
1.a Secondary CH2 refined with riding coordinates:
 C25(H25A,H25B), C26(H26A,H26B), C27(H27A,H27B), C28(H28A,H28B)
1.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C10(H10), C11(H11), C12(H12),
 C13(H13), C18(H18), C19(H19), C20(H20), C21(H21), C23(H23)
1.c Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C29(H29A,H29B,H29C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              93560
_shelx_fab_checksum              39272
_olex2_submission_special_instructions 'No special instructions were received'