Cationic dialanes with fluxional π-bridged cyclopentadienyl ligands.
Dabringhaus, Philipp; Zedlitz, Silja; Krossing, Ingo; Chemical communications (Cambridge, England) 59 (2022) 187–190; doi:10.1039/d2cc05786g

data_7131012
_publ_section_title
;
 Cationic dialanes with fluxional &#x3c0;-bridged cyclopentadienyl
 ligands.
;
_journal_issue                   2
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              187
_journal_page_last               190
_journal_paper_doi               10.1039/d2cc05786g
_journal_volume                  59
_journal_year                    2022
_chemical_formula_moiety
'C16 Al F36 O4, C25 H35 Al2, 0.376(C6 H4 F2), 0.124(C5 H12)'
_chemical_formula_sum            'C43.88 H38 Al3 F36.75 O4'
_chemical_formula_weight         1408.45
_chemical_properties_physical    Air-sensitive,Moisture-sensitive,Hygroscopic
_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
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_audit_creation_method
;
FinalCif V106 by Daniel Kratzert, Freiburg 2022,
https://dkratzert.de/finalcif.html
;
_audit_update_record
;
2022-10-01 deposited with the CCDC.	2022-11-21 downloaded from the CCDC.
;
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_cell_angle_beta                 111.470(13)
_cell_angle_gamma                92.372(17)
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_cell_length_b                   15.496(7)
_cell_length_c                   15.603(6)
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_cell_measurement_theta_min      2.505
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_computing_data_collection
'Bruker BIS V6.2.15 Patch 4/2021-03-15 && APEX4 2021.10-0'
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_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
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_diffrn_detector_type            'Bruker PHOTON III'
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_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
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_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_unetI/netI     0.0203
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       17
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_diffrn_reflns_limit_k_min       -21
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_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            81381
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_diffrn_reflns_theta_min         1.501
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_exptl_absorpt_coefficient_mu    0.240
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_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    1.733
_exptl_crystal_description       block
_exptl_crystal_F_000             1406
_exptl_crystal_recrystallization_method
'layering solution of 1,2-difluorobenzene in n-pentane'
_exptl_crystal_size_max          0.198
_exptl_crystal_size_mid          0.187
_exptl_crystal_size_min          0.082
_refine_diff_density_max         0.480
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_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         15180
_refine_ls_number_restraints     12752
_refine_ls_restrained_S_all      0.900
_refine_ls_R_factor_all          0.0579
_refine_ls_R_factor_gt           0.0418
_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^)+(0.0547P)^2^+1.7449P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1080
_refine_ls_wR_factor_ref         0.1222
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11803
_reflns_number_total             15180
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2cc05786g2.cif
_cod_data_source_block           P-1_a_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7131010--7131014.cif.'
_cod_original_cell_volume        2699.2(18)
_cod_database_code               7131012
_shelx_shelxl_version_number     2019/1
_olex2_diffrn_ambient_temperature_device 'Oxford Cryostream 800'
_shelx_res_checksum              29509
_shelx_hkl_checksum              72773