Soft interactions with hard Lewis acids: generation of mono- and dicationic alkaline-earth metal arene-complexes by direct oxidation.
Schorpp, Marcel; Krossing, Ingo; Chemical science 11 (2020) 2068–2076; doi:10.1039/c9sc06254h

data_1557032
_publ_section_title
;
 Soft interactions with hard Lewis acids: generation of mono- and
 dicationic alkaline-earth metal arene-complexes by direct oxidation.
;
_journal_issue                   8
_journal_name_full               'Chemical science'
_journal_page_first              2068
_journal_page_last               2076
_journal_paper_doi               10.1039/c9sc06254h
_journal_volume                  11
_journal_year                    2020
_chemical_formula_moiety
'2(C24 Al2 F55 O6), C24 H16 Ca F8, C12 H18 [+ solvent]'
_chemical_formula_sum            'C84 H34 Al4 Ca F118 O12'
_chemical_formula_weight         3625.11
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_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
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_audit_update_record
;
2019-12-03 deposited with the CCDC.	2020-01-13 downloaded from the CCDC.
;
_cell_angle_alpha                80.085(2)
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_diffrn_measurement_device       'three-circle diffractometer'
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_diffrn_reflns_point_group_measured_fraction_full 1.000
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.095
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_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
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_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction:
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48
(2015) 3-10
;
_exptl_crystal_colour            yellowish
_exptl_crystal_density_diffrn    1.912
_exptl_crystal_description       block
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_exptl_crystal_size_min          0.27
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         27716
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_refine_ls_restrained_S_all      0.867
_refine_ls_R_factor_all          0.0686
_refine_ls_R_factor_gt           0.0519
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_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0639P)^2^+9.2771P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1288
_refine_ls_wR_factor_ref         0.1407
_reflns_Friedel_coverage         0.000
_reflns_number_gt                21762
_reflns_number_total             27716
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9sc06254h2.cif
_cod_data_source_block           P-1_a_sq_CCDC1
_cod_depositor_comments
;Adding full bibliography for 1557027--1557034.cif.

 Adding full bibliography for 1557027--1557034.cif.
;
_cod_database_code               1557032
_shelx_shelxl_version_number     2018/3
_olex2_diffrn_ambient_temperature_device 'Oxford Cryostream 800'
_shelx_res_checksum              94181
_shelx_fab_checksum              93454