Structural characterization of a dicoordinated bis(ferrocenyl)aluminum cation.
Anzai, Togo; Sugamata, Koh; Morisako, Shogo; Sasamori, Takahiro; Dalton transactions (Cambridge, England : 2003) 54 (2025) 10667–10672; doi:10.1039/d5dt00966a

data_7718904
_publ_section_title
;
 Structural characterization of a dicoordinated bis(ferrocenyl)aluminum
 cation.
;
_journal_issue                   27
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10667
_journal_page_last               10672
_journal_paper_doi               10.1039/d5dt00966a
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C76 H98 Al Fe2, C24 B F20'
_chemical_formula_sum            'C100 H98 Al B F20 Fe2'
_chemical_formula_weight         1829.27
_space_group_crystal_system      triclinic
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_space_group_name_Hall           '-P 1'
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_audit_update_record
;
2025-04-06 deposited with the CCDC.	2025-06-13 downloaded from the CCDC.
;
_cell_angle_alpha                100.303(2)
_cell_angle_beta                 103.336(2)
_cell_angle_gamma                93.648(3)
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_cell_length_b                   14.3835(5)
_cell_length_c                   24.4170(7)
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_cell_measurement_temperature    103(2)
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'CrysAlisPro 1.171.43.90 (Rigaku Oxford Diffraction, 2023)'
_computing_data_collection       'APEX2 (Bruker AXS, 2006)'
_computing_data_reduction
'CrysAlisPro 1.171.43.90 (Rigaku Oxford Diffraction, 2023)'
_computing_molecular_graphics    'Yadokari-XG 2011 (Wakita Nemoto et al., 2011)'
_computing_publication_material  'Yadokari-XG 2011 (Wakita Nemoto et al., 2011)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2018/1 (Sheldrick, 2018)'
_diffrn_ambient_temperature      103(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'Bruker Helios multilayer confocal mirror'
_diffrn_radiation_source         'Incoatec ImS'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1474
_diffrn_reflns_av_unetI/netI     0.1433
_diffrn_reflns_Laue_measured_fraction_full 0.998
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_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
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_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            66172
_diffrn_reflns_point_group_measured_fraction_full 0.998
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_diffrn_reflns_theta_full        25.242
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_exptl_absorpt_coefficient_mu    0.419
_exptl_absorpt_correction_T_max  0.992
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.90 (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_description       prism
_exptl_crystal_F_000             1896
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.504
_refine_diff_density_min         -0.444
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.1693
_refine_ls_R_factor_gt           0.0883
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+12.3369P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1087
_refine_ls_wR_factor_ref         0.1303
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9756
_reflns_number_total             16766
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           compound1
_cod_depositor_comments
'Adding full bibliography for 7718900--7718905.cif.'
_cod_original_cell_volume        4508.8(2)
_cod_database_code               7718904
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_min   0.959
_shelx_estimated_absorpt_t_max   0.992
_shelx_res_checksum              3085
_shelx_hkl_checksum              28218