Facile and systematic access to the least-coordinating WCA [(R<sup>F</sup>O)<sub>3</sub>Al-F-Al(OR<sup>F</sup>)<sub>3</sub>]<sup>-</sup> and its more Lewis-basic brother [F-Al(OR<sup>F</sup>)<sub>3</sub>]<sup>-</sup> (R<sup>F</sup> = C(CF<sub>3</sub>)<sub>3</sub>).
Martens, Arthur; Weis, Philippe; Krummer, Michael Christian; Kreuzer, Marvin; Meierhöfer, Andreas; Meier, Stefan C.; Bohnenberger, Jan; Scherer, Harald; Riddlestone, Ian; Krossing, Ingo; Chemical science 9 (2018) 7058–7068; doi:10.1039/c8sc02591f

data_1549757
_publ_section_title
;
 Facile and systematic access to the least-coordinating WCA
 [(R<sup>F</sup>O)<sub>3</sub>Al-F-Al(OR<sup>F</sup>)<sub>3</sub>]<sup>-</sup>
 and its more Lewis-basic brother
 [F-Al(OR<sup>F</sup>)<sub>3</sub>]<sup>-</sup> (R<sup>F</sup> =
 C(CF<sub>3</sub>)<sub>3</sub>).
;
_journal_issue                   35
_journal_name_full               'Chemical science'
_journal_page_first              7058
_journal_page_last               7068
_journal_paper_doi               10.1039/c8sc02591f
_journal_volume                  9
_journal_year                    2018
_chemical_formula_moiety         'C12 F28 Al O3, Ag, 3(C6 F2 H4)'
_chemical_formula_sum            'C30 H12 Ag Al F34 O3'
_chemical_formula_weight         1201.25
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_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'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-05-28 deposited with the CCDC.
2018-08-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.0980(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.2659(2)
_cell_length_b                   17.4605(4)
_cell_length_c                   20.9905(5)
_cell_measurement_reflns_used    9628
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.071
_cell_measurement_theta_min      2.286
_cell_volume                     3715.17(14)
_computing_cell_refinement       'SAINT V8.37A'
_computing_data_collection       'APEX2 v2014.11-0'
_computing_data_reduction        'SAINT V8.37A'
_computing_publication_material  ShelXle-851
_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 1.000
_diffrn_measured_fraction_theta_max 0.889
_diffrn_measurement_device_type  'Bruker Smart ApexII Quazar'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0231
_diffrn_reflns_av_unetI/netI     0.0122
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.889
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            138683
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.889
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.453
_diffrn_reflns_theta_min         1.525
_diffrn_source                   'INCOATEC Mo Microsoucre'
_exptl_absorpt_coefficient_mu    0.774
_exptl_absorpt_correction_T_max  0.7466
_exptl_absorpt_correction_T_min  0.6267
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.148
_exptl_crystal_description       plate
_exptl_crystal_F_000             2328
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: 1,2-Difluorobenzene'
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.858
_refine_diff_density_min         -0.639
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     813
_refine_ls_number_reflns         12900
_refine_ls_number_restraints     2245
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0324
_refine_ls_R_factor_gt           0.0276
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0327P)^2^+2.4041P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0674
_refine_ls_wR_factor_ref         0.0704
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11443
_reflns_number_total             12900
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8sc02591f2.cif
_cod_data_source_block           p21n_a
_cod_depositor_comments
'Adding full bibliography for 1549751--1549760.cif.'
_cod_original_cell_volume        3715.16(14)
_cod_database_code               1549757
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              40456