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_7064057
_publ_section_title
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 New examples of --C--F--Ae (Ae = alkaline earth) and --C--F--K bonding
;
_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         'C8 H6 F2 K N O'
_chemical_formula_sum            'C8 H6 F2 K N O'
_chemical_formula_weight         209.24
_chemical_name_systematic
(N-(2,6-difluorophenyl)N-(acteyl)analide)potassium
_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
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Olex2 1.3
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2025-07-23 deposited with the CCDC.	2025-10-14 downloaded from the CCDC.
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
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CrysAlisPro, Agilent Technologies,
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CrysAlisPro, Agilent Technologies,
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_diffrn_ambient_temperature      123
_diffrn_detector_area_resol_mean 10.3389
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  1 omega  -38.00   61.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -10.9946   71.0000   70.0000 99

  2 omega  -62.00   35.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       11.4634  -57.0000 -180.0000 97

  3 omega  -77.00  -32.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       11.4634  178.0000  150.0000 45

  4 omega  -77.00  -52.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       11.4634  178.0000 -120.0000 25

  5 omega  -64.00   38.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       11.4634  -38.0000  -90.0000 102
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_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_av_unetI/netI     0.0425
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_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            8294
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.874
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         29.609
_diffrn_reflns_theta_min         2.532
_exptl_absorpt_coefficient_mu    0.621
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
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_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.660
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             424
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.314
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         2060
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0347
_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^)+(0.0353P)^2^+0.1315P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0732
_refine_ls_wR_factor_ref         0.0810
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1592
_reflns_number_total             2060
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5nj03383g2.cif
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_cod_depositor_comments
'Adding full bibliography for 7064055--7064062.cif.'
_cod_database_code               7064057
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.940
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_olex2_refinement_description
;
1.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4)
;
_shelx_res_checksum              65845
_olex2_submission_special_instructions 'No special instructions were received'