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_7064059
_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         'C30 H18 F12 N4 Sr'
_chemical_formula_sum            'C30 H18 F12 N4 Sr'
_chemical_formula_weight         750.10
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_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
;
2025-07-23 deposited with the CCDC.	2025-10-14 downloaded from the CCDC.
;
_cell_angle_alpha                68.56(3)
_cell_angle_beta                 82.93(3)
_cell_angle_gamma                89.89(3)
_cell_formula_units_Z            4
_cell_length_a                   9.956(2)
_cell_length_b                   15.433(3)
_cell_length_c                   20.121(4)
_cell_measurement_reflns_used    14122
_cell_measurement_temperature    100
_cell_measurement_theta_max      29
_cell_measurement_theta_min      1
_cell_volume                     2852.7(12)
_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)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.933
_diffrn_measured_fraction_theta_max 0.906
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'Phi Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.1179
_diffrn_reflns_Laue_measured_fraction_full 0.933
_diffrn_reflns_Laue_measured_fraction_max 0.906
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            14122
_diffrn_reflns_point_group_measured_fraction_full 0.933
_diffrn_reflns_point_group_measured_fraction_max 0.906
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         29.307
_diffrn_reflns_theta_min         1.097
_diffrn_source                   'MX Beamline Australian Synchrotron'
_exptl_absorpt_coefficient_mu    1.999
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.747
_exptl_crystal_description       block
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.716
_refine_diff_density_min         -1.802
_refine_diff_density_rms         0.150
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     848
_refine_ls_number_reflns         14122
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.1436
_refine_ls_R_factor_gt           0.0871
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1125P)^2^+7.8176P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2246
_refine_ls_wR_factor_ref         0.2568
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8306
_reflns_number_total             14122
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5nj03383g2.cif
_cod_data_source_block           p-1_tw
_cod_depositor_comments
'Adding full bibliography for 7064055--7064062.cif.'
_cod_original_cell_volume        2852.6(11)
_cod_database_code               7064059
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.980
_shelx_estimated_absorpt_t_min   0.856
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H23(0.044) H8(0.037) H25(0.049) H2(0.044) H10(0.037) H13(0.05)
 H3(0.051) H11(0.044) H21(0.053) H28(0.054) H5(0.042) H26(0.062) H12(0.057)
 H19(0.055) H20(0.06) H18(0.049) H4(0.05) H27(0.063) H53(0.037) H38(0.034)
 H36(0.04) H41(0.054) H51(0.045) H35(0.05) H43(0.048) H58(0.045) H50(0.056)
 H40(0.043) H33(0.043) H48(0.053) H55(0.047) H42(0.058) H49(0.065) H57(0.054)
 H56(0.055) H34(0.049)
 Fixed X: H23(0.707803) H8(0.456163) H25(0.778648) H2(0.581417) H10(0.247952)
 H13(0.182236) H3(0.718573) H11(0.074933) H21(0.600243) H28(1.065176)
 H5(0.907371) H26(0.951738) H12(0.03987) H19(0.357878) H20(0.512759)
 H18(0.292218) H4(0.890065) H27(1.100523) H53(0.920374) H38(1.152944)
 H36(1.072898) H41(1.464107) H51(0.809624) H35(0.966892) H43(1.320091)
 H58(1.432067) H50(0.606723) H40(1.350446) H33(0.797809) H48(0.488176)
 H55(1.043777) H42(1.448164) H49(0.441329) H57(1.375092) H56(1.188007)
 H34(0.82411)
 Fixed Y: H23(0.613566) H8(1.089391) H25(0.531632) H2(1.204834) H10(1.080354)
 H13(0.805334) H3(1.335684) H11(1.067335) H21(0.537183) H28(0.735734)
 H5(1.190257) H26(0.474241) H12(0.928792) H19(0.567337) H20(0.481285)
 H18(0.71058) H4(1.329061) H27(0.572494) H53(0.117559) H38(0.589655)
 H36(0.710438) H41(0.565278) H51(0.031999) H35(0.84055) H43(0.300045)
 H58(0.221108) H50(-0.032649) H40(0.581474) H33(0.690985) H48(0.219213)
 H55(0.047218) H42(0.42812) H49(0.059276) H57(0.077952) H56(-0.007528)
 H34(0.83138)
 Fixed Z: H23(0.248426) H8(0.256786) H25(0.353268) H2(0.207888) H10(0.302417)
 H13(0.503038) H3(0.13774) H11(0.394355) H21(0.202873) H28(0.400301)
 H5(0.025278) H26(0.418629) H12(0.49645) H19(0.051047) H20(0.125216)
 H18(0.056927) H4(0.047398) H27(0.441344) H53(0.241578) H38(0.261437)
 H36(0.202511) H41(0.401029) H51(0.346452) H35(0.135434) H43(0.503001)
 H58(0.048295) H50(0.413338) H40(0.303673) H33(0.037169) H48(0.404172)
 H55(0.188194) H42(0.500038) H49(0.440752) H57(0.042985) H56(0.1121)
 H34(0.053681)
;
_shelx_res_checksum              54525
_olex2_submission_special_instructions 'No special instructions were received'