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_7064055
_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 F12 Mg N4 O2'
_chemical_formula_sum            'C38 H34 F12 Mg N4 O2'
_chemical_formula_weight         831.00
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
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_atom_sites_solution_primary     dual
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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                82.359(4)
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_cell_angle_gamma                72.703(4)
_cell_formula_units_Z            2
_cell_length_a                   10.0070(5)
_cell_length_b                   10.6634(5)
_cell_length_c                   18.3089(8)
_cell_measurement_reflns_used    11804
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      32.500
_cell_measurement_theta_min      2.0013
_cell_volume                     1845.77(16)
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_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.884
_diffrn_measurement_device_type  'OXFORD Gemini ultra'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_Laue_measured_fraction_max 0.884
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_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
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_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.884
_diffrn_reflns_theta_full        27.500
_diffrn_reflns_theta_max         32.500
_diffrn_reflns_theta_min         2.013
_exptl_absorpt_coefficient_mu    0.150
_exptl_absorpt_correction_T_max  0.9564
_exptl_absorpt_correction_T_min  0.9424
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
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_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^)+(0.0463P)^2^+0.9131P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1094
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_reflns_number_gt                8934
_reflns_number_total             11804
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           '[mg(cf3form)2(thf)2]'
_cod_depositor_comments
'Adding full bibliography for 7064055--7064062.cif.'
_cod_database_code               7064055
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.956
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_olex2_refinement_description
;
1. Others
 Sof(C31A)=Sof(H31C)=Sof(H31D)=Sof(C32A)=Sof(H32C)=Sof(H32D)=Sof(C33A)=
 Sof(H33C)=Sof(H33D)=Sof(H34C)=Sof(H34D)=1-FVAR(1)
 Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(C33)=Sof(H33A)=
 Sof(H33B)=Sof(H34A)=Sof(H34B)=FVAR(1)
 Sof(H35C)=Sof(H35D)=Sof(C37A)=Sof(H37C)=Sof(H37D)=Sof(H38C)=Sof(H38D)=
 Sof(C36A)=Sof(H36C)=Sof(H36D)=1-FVAR(2)
 Sof(H35A)=Sof(H35B)=Sof(C36)=Sof(H36A)=Sof(H36B)=Sof(C37)=Sof(H37A)=Sof(H37B)=
 Sof(H38A)=Sof(H38B)=FVAR(2)
2.a Secondary CH2 refined with riding coordinates:
 C31(H31A,H31B), C31A(H31C,H31D), C32(H32A,H32B), C32A(H32C,H32D), C33(H33A,
 H33B), C33A(H33C,H33D), C34(H34A,H34B), C34(H34C,H34D), C35(H35A,H35B),
 C35(H35C,H35D), C36(H36A,H36B), C37(H37A,H37B), C37A(H37C,H37D), C38(H38A,
 H38B), C38(H38C,H38D), C36A(H36C,H36D)
2.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), C25(H25), C26(H26),
  C27(H27), C28(H28)
;
_shelx_res_checksum              57058
_olex2_submission_special_instructions 'No special instructions were received'