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_7064061
_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         'C45 H27 F18 K3 N6'
_chemical_formula_sum            'C45 H27 F18 K3 N6'
_chemical_formula_weight         1111.02
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
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_atom_sites_solution_hydrogens   geom
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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                95.34(3)
_cell_angle_beta                 109.99(3)
_cell_angle_gamma                92.97(3)
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_cell_length_a                   11.451(2)
_cell_length_b                   13.177(3)
_cell_length_c                   16.255(3)
_cell_measurement_reflns_used    7470
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2
_cell_volume                     2285.8(9)
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'Blu-Ice (McPhillips et al, 2002)'
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_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
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Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      100.15
_diffrn_measured_fraction_theta_full 0.926
_diffrn_measured_fraction_theta_max 0.926
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'phi scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0883
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_diffrn_reflns_Laue_measured_fraction_full 0.926
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_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
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_diffrn_reflns_number            16476
_diffrn_reflns_point_group_measured_fraction_full 0.926
_diffrn_reflns_point_group_measured_fraction_max 0.926
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.558
_exptl_absorpt_coefficient_mu    0.414
_exptl_absorpt_correction_T_max  0
_exptl_absorpt_correction_T_min  0
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'XSCALE within XDS'
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.614
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1116
_exptl_crystal_size_max          0.05
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_refine_diff_density_max         0.806
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_refine_ls_extinction_method     none
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_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.1327
_refine_ls_R_factor_gt           0.0933
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1830P)^2^+0.8337P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2590
_refine_ls_wR_factor_ref         0.2949
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4854
_reflns_number_total             7470
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5nj03383g2.cif
_cod_data_source_block           p-1
_cod_depositor_comments
'Adding full bibliography for 7064055--7064062.cif.'
_cod_database_code               7064061
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1.a Aromatic/amide H refined with riding coordinates:
 C11(H11), C41(H41), C6(H6), C25(H25), C10(H10), C36(H36), C20(H20), C27(H27),
 C21(H21), C5(H5), C40(H40), C28(H28), C38(H38), C19(H19), C23(H23), C12(H12),
 C43(H43), C18(H18), C34(H34), C26(H26), C35(H35), C33(H33), C42(H42), C13(H13),
  C8(H8), C4(H4), C3(H3)
;
_shelx_res_checksum              20905
_olex2_submission_special_instructions 'No special instructions were received'