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_7064060
_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         'C38 H34 Ca F12 N4 O2'
_chemical_formula_sum            'C38 H34 Ca F12 N4 O2'
_chemical_formula_weight         846.77
_chemical_name_systematic
bis(N,N'-bis(2-trifluoromethylphenyl)formamidinato)bis(tetrahydrofuran)calcium(II)
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2025-04-17
_audit_creation_method
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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
_cell_angle_beta                 93.949(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.9642(9)
_cell_length_b                   19.7079(14)
_cell_length_c                   16.3585(12)
_cell_measurement_reflns_used    5055
_cell_measurement_temperature    123.00(16)
_cell_measurement_theta_max      30.6546
_cell_measurement_theta_min      1.9907
_cell_volume                     3848.0(5)
_computing_cell_refinement
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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)
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_computing_data_collection
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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)
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_computing_data_reduction
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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)
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_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2013)'
_diffrn_ambient_temperature      123.00(16)
_diffrn_detector_area_resol_mean 10.3389
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.878
_diffrn_measurement_details
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  1 omega  -91.00   11.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.4926  -77.0000   60.0000 102

  2 omega  -11.00   31.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       14.9613   38.0000 -180.0000 42

  3 omega  -28.00   48.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       14.9613  -77.0000 -180.0000 76
;
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0029012000
_diffrn_orient_matrix_UB_12      0.0121743000
_diffrn_orient_matrix_UB_13      0.0406277000
_diffrn_orient_matrix_UB_21      -0.0026810000
_diffrn_orient_matrix_UB_22      -0.0338256000
_diffrn_orient_matrix_UB_23      0.0144663000
_diffrn_orient_matrix_UB_31      0.0593114000
_diffrn_orient_matrix_UB_32      -0.0009041000
_diffrn_orient_matrix_UB_33      0.0055181000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_av_unetI/netI     0.0550
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.878
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            23279
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.878
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.723
_diffrn_reflns_theta_min         1.995
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.261
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90696
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
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.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_description       block
_exptl_crystal_F_000             1736
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.367
_refine_diff_density_min         -0.350
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         10507
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0941
_refine_ls_R_factor_gt           0.0500
_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^)+(0.0341P)^2^+1.2979P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0931
_refine_ls_wR_factor_ref         0.1158
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6601
_reflns_number_total             10507
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5nj03383g2.cif
_cod_data_source_block           exp_2384
_cod_depositor_comments
'Adding full bibliography for 7064055--7064062.cif.'
_cod_database_code               7064060
_shelxl_version_number           2013-4
_chemical_oxdiff_formula         Ca2C20N6F12O2
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.82
_olex2_refinement_description
;
1.a Secondary CH2 refined with riding coordinates:
 C35(H35A,H35B), C34(H34A,H34B), C31(H31A,H31B), C38(H38A,H38B), C32(H32A,
 H32B), C36(H36A,H36B), C37(H37A,H37B), C33(H33A,H33B)
1.b Aromatic/amide H refined with riding coordinates:
 C23(H23), C8(H8), C25(H25), C13(H13), C27(H27), C6(H6), C10(H10), C5(H5),
 C4(H4), C28(H28), C21(H21), C3(H3), C12(H12), C26(H26), C18(H18), C19(H19),
 C11(H11), C20(H20)
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_shelx_res_checksum              56028
_olex2_submission_special_instructions 'No special instructions were received'