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_1557030
_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(C16 Al F36 O4), C12 H18 Mg N6, C6 H4 F2'
_chemical_formula_sum            'C50 H22 Al2 F74 Mg N6 O8'
_chemical_formula_weight         2319.00
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           'FinalCif by Daniel Kratzert, Freiburg 2019'
_audit_update_record
;
2019-12-03 deposited with the CCDC.	2020-01-13 downloaded from the CCDC.
;
_cell_angle_alpha                73.7840(10)
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_cell_angle_gamma                66.8210(10)
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_cell_length_b                   18.2606(5)
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_cell_measurement_reflns_used    9454
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.861
_cell_measurement_theta_min      2.307
_cell_volume                     5895.1(3)
_computing_cell_refinement       'SAINT V8.38A'
_computing_data_collection
'Bruker BIS 2015.5.1.2/11-Jun-2015 P2 && APEX3_2018.1-0'
_computing_data_reduction        'SAINT V8.38A'
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_diffrn_ambient_temperature      100(2)
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_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX2 QUAZAR'
_diffrn_measurement_method       '\w and \f scans'
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_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
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_diffrn_reflns_limit_k_min       -22
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_diffrn_reflns_limit_l_min       -32
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_diffrn_reflns_point_group_measured_fraction_full 0.914
_diffrn_reflns_point_group_measured_fraction_max 0.904
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.349
_diffrn_reflns_theta_min         0.835
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           0.6
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.275
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6969
_exptl_absorpt_correction_type   multi-scan
_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            colourless
_exptl_crystal_density_diffrn    1.960
_exptl_crystal_description       needle
_exptl_crystal_F_000             3396
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.956
_refine_diff_density_min         -0.534
_refine_diff_density_rms         0.063
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.51(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     5086
_refine_ls_number_reflns         43456
_refine_ls_number_restraints     160301
_refine_ls_restrained_S_all      0.857
_refine_ls_R_factor_all          0.0722
_refine_ls_R_factor_gt           0.0511
_refine_ls_shift/su_max          0.030
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0655P)^2^+2.9710P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1185
_refine_ls_wR_factor_ref         0.1294
_reflns_Friedel_coverage         0.811
_reflns_Friedel_fraction_full    0.828
_reflns_Friedel_fraction_max     0.810
_reflns_number_gt                33383
_reflns_number_total             43456
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9sc06254h2.cif
_cod_data_source_block           P1_a
_cod_depositor_comments
;Adding full bibliography for 1557027--1557034.cif.

 Adding full bibliography for 1557027--1557034.cif.
;
_cod_database_code               1557030
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.934
_shelx_estimated_absorpt_t_max   0.973
_olex2_diffrn_ambient_temperature_device 'Oxford Cryostream 800'
_shelx_res_checksum              49586