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_7718901
_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         'C86 H108 Al Fe2 N2,C24 F20 B, 0.5(C5H12)'
_chemical_formula_sum            'C112 H114 Al B F20 Fe2 N2'
_chemical_formula_weight         2017.54
_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
_audit_block_doi                 10.5517/ccdc.csd.cc2myr3g
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2025-04-06 deposited with the CCDC.	2025-06-13 downloaded from the CCDC.
;
_cell_angle_alpha                103.766(7)
_cell_angle_beta                 102.115(7)
_cell_angle_gamma                96.188(7)
_cell_formula_units_Z            2
_cell_length_a                   16.0462(5)
_cell_length_b                   16.7261(5)
_cell_length_c                   20.4876(8)
_cell_measurement_reflns_used    69135
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      25.499
_cell_measurement_theta_min      2.994
_cell_volume                     5149.2(4)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'RAPID-AUTO (Rigaku, 1998)'
_computing_molecular_graphics    'Yadokari-XG (Wakita, Nemoto et al., 2009)'
_computing_publication_material  'Yadokari-XG (Wakita, Nemoto et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku R-Axis Rapid IP'
_diffrn_measurement_method       'w scans'
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.1286
_diffrn_reflns_av_unetI/netI     0.1640
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            69135
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_min         2.994
_exptl_absorpt_coefficient_mu    0.375
_exptl_absorpt_correction_T_max  0.993
_exptl_absorpt_correction_T_min  0.971
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_description       prism
_exptl_crystal_F_000             2100
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.860
_refine_diff_density_min         -0.539
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1327
_refine_ls_number_reflns         69135
_refine_ls_number_restraints     151
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.2643
_refine_ls_R_factor_gt           0.1225
_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^)+(0.0959P)^2^+18.0497P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2478
_refine_ls_wR_factor_ref         0.3305
_reflns_Friedel_coverage         0.000
_reflns_number_gt                26950
_reflns_number_total             69135
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt00966a3.cif
_cod_data_source_block           compound5
_cod_depositor_comments
'Adding full bibliography for 7718900--7718905.cif.'
_cod_database_code               7718901
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.971
_shelx_estimated_absorpt_t_max   0.993
_shelx_res_checksum              33640
_shelx_hkl_checksum              42121