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_7064056
_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
'4(C45 H27 F18 N6 Sr), 4(C31 H40 F6 N2 O7 Sr), 3(C7 H8), C4 H8 O, 0.5(C6 H14)'
_chemical_formula_sum            'C332 H307 F96 N32 O29 Sr8'
_chemical_formula_weight         7734.04
_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
_audit_creation_date             2025-04-22
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2025-07-23 deposited with the CCDC.	2025-10-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.92(3)
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   17.054(3)
_cell_length_b                   30.209(6)
_cell_length_c                   18.210(4)
_cell_measurement_reflns_used    16043
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2
_cell_volume                     9369(3)
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'Blu-Ice (McPhillips et al, 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100.15
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'phi scan'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0404
_diffrn_reflns_av_unetI/netI     0.0293
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            73402
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.373
_exptl_absorpt_coefficient_mu    1.239
_exptl_absorpt_correction_T_max  0.4308
_exptl_absorpt_correction_T_min  0.3193
_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    1.371
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3923
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.046
_refine_diff_density_min         -0.876
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1154
_refine_ls_number_reflns         16043
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0746
_refine_ls_R_factor_gt           0.0631
_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^)+(0.0913P)^2^+25.5486P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1740
_refine_ls_wR_factor_ref         0.1824
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13439
_reflns_number_total             16043
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5nj03383g2.cif
_cod_data_source_block           p21n
_cod_depositor_comments
'Adding full bibliography for 7064055--7064062.cif.'
_cod_database_code               7064056
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
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1. Shared sites
{C89, C1A}
{C1B, C88}
2. Restrained distances
 C86-C87
 1.41 with sigma of 0.02
 C1B-C87
 1.41 with sigma of 0.02
 C1B-C1A
 1.41 with sigma of 0.02
 C87-C1A
 2.11 with sigma of 0.02
 C84-C85
 1.46 with sigma of 0.02
 C86-C90
 2.11 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uiso(C89) = Uiso(C1A)
Uiso(C1B) = Uiso(C88)
4. Others
 Fixed Sof: H76C(0.5) H76D(0.5) H76A(0.5) H76B(0.5) C75(0.5) H75A(0.5)
 H75B(0.5) H73A(0.5) H73B(0.5) H73C(0.5) H73D(0.5) C79(0.5) H79(0.5) C74B(0.5)
 H74A(0.5) H74B(0.5) C78(0.5) C80(0.5) H80(0.5) C81(0.5) H81(0.5) C83(0.5)
 H83(0.5) C82(0.5) H82(0.5) C77(0.5) H77A(0.5) H77B(0.5) H77C(0.5) C74(0.5)
 H74C(0.5) H74D(0.5) C75B(0.5) H75C(0.5) H75D(0.5) C1A(0.25) H1A(0.25)
 C1B(0.25) H1B(0.25) C90(0.25) H90(0.25) C87(0.25) H87(0.25) C84(0.25)
 H84A(0.25) H84B(0.25) H84C(0.25) C86(0.25) H86(0.25) C85(0.25) O8(0.25)
 C92(0.25) H92A(0.25) H92B(0.25) C94(0.25) H94A(0.25) H94B(0.25) C95(0.25)
 H95A(0.25) H95B(0.25) C91(0.25) H91A(0.25) H91B(0.25) C93(0.25) H93A(0.25)
 H93B(0.25) H93C(0.25) C89(0.25) H89A(0.25) H89B(0.25) C88(0.25) H88A(0.25)
 H88B(0.25)
5.a Secondary CH2 refined with riding coordinates:
 C71(H71A,H71B), C65(H65A,H65B), C66(H66A,H66B), C64(H64A,H64B), C61(H61A,
 H61B), C76(H76C,H76D), C76(H76A,H76B), C63(H63A,H63B), C67(H67A,H67B),
 C75(H75A,H75B), C73(H73A,H73B), C73(H73C,H73D), C62(H62A,H62B), C69(H69A,H69B),
  C70(H70A,H70B), C68(H68A,H68B), C74B(H74A,H74B), C74(H74C,H74D), C75B(H75C,
 H75D), C92(H92A,H92B), C94(H94A,H94B), C95(H95A,H95B), C91(H91A,H91B),
 C89(H89A,H89B), C88(H88A,H88B)
5.b Me refined with riding coordinates:
 C93(H93A,H93B,H93C)
5.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C55(H55), C40(H40), C26(H26), C51(H51), C58(H58), C27(H27), C50(H50),
 C56(H56), C49(H49), C42(H42), C57(H57), C34(H34), C3(H3), C48(H48), C43(H43),
 C28(H28), C41(H41), C35(H35), C23(H23), C33(H33), C8(H8), C25(H25), C6(H6),
 C21(H21), C36(H36), C72(H72), C10(H10), C13(H13), C12(H12), C53(H53), C5(H5),
 C20(H20), C38(H38), C11(H11), C18(H18), C19(H19), C79(H79), C80(H80), C81(H81),
  C83(H83), C82(H82), C1A(H1A), C1B(H1B), C90(H90), C87(H87), C86(H86)
5.d Idealised Me refined as rotating group:
 C77(H77A,H77B,H77C), C84(H84A,H84B,H84C)
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_shelx_res_checksum              90819
_olex2_submission_special_instructions 'No special instructions were received'