First Experimental Evidence for the Elusive Tetrahedral Cations [EP3]+ in the Condensed Phase
Weis, Philippe; Röhner, David C.; Prediger, Richard; Butschke, Burkhard; Scherer, Harald; Weber, Stefan; Krossing, Ingo; Chemical Science  (2019) –; doi:10.1039/C9SC03915E

data_1552377
_publ_section_title
;
 First Experimental Evidence for the Elusive Tetrahedral Cations [EP3]+ in
 the Condensed Phase
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/C9SC03915E
_journal_year                    2019
_chemical_formula_moiety         'C24 Al2 F55 O6, Cl3 S'
_chemical_formula_sum            'C24 Al2 Cl3 F55 O6 S'
_chemical_formula_weight         1621.55
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-02-20 deposited with the CCDC.    2019-10-07 downloaded from the CCDC.
;
_cell_angle_alpha                84.132(2)
_cell_angle_beta                 73.214(2)
_cell_angle_gamma                81.787(2)
_cell_formula_units_Z            2
_cell_length_a                   12.9940(6)
_cell_length_b                   13.8170(7)
_cell_length_c                   13.8774(7)
_cell_measurement_reflns_used    9921
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.731
_cell_measurement_theta_min      2.239
_cell_volume                     2356.0(2)
_computing_cell_refinement       'SAINT V8.34A'
_computing_data_collection       'APEX2 v2014.11-0'
_computing_data_reduction        'SAINT V8.34A'
_computing_publication_material  ShelXle-786
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014/5, Sheldrick, 2014'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.784
_diffrn_measurement_device_type  'Bruker Apex II Quazar'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0332
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.784
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            15040
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.784
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.957
_diffrn_reflns_theta_min         1.492
_diffrn_source                   'INCOATEC Mo Microsource'
_exptl_absorpt_coefficient_mu    0.537
_exptl_absorpt_correction_T_max  0.746691
_exptl_absorpt_correction_T_min  0.521592
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   TWINABS-2012/1
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.286
_exptl_crystal_description       block
_exptl_crystal_F_000             1560
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.116
_refine_diff_density_min         -0.786
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1172
_refine_ls_number_reflns         15040
_refine_ls_number_restraints     16012
_refine_ls_restrained_S_all      0.919
_refine_ls_R_factor_all          0.0843
_refine_ls_R_factor_gt           0.0644
_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^)+(0.1494P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1905
_refine_ls_wR_factor_ref         0.2102
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11339
_reflns_number_total             15040
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9sc03915e2.cif
_cod_data_source_block           twin5dk
_cod_database_code               1552377
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              82985