Monomeric tri-coordinated bis(ferrocenyl)haloalumanes.
Anzai, Togo; Sugamata, Koh; Sasamori, Takahiro; Dalton transactions (Cambridge, England : 2003) 54 (2025) 1360–1364; doi:10.1039/d4dt03233k

data_7718227
_publ_section_title
;
 Monomeric tri-coordinated bis(ferrocenyl)haloalumanes.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1360
_journal_page_last               1364
_journal_paper_doi               10.1039/d4dt03233k
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C76 H98 Al Cl Fe2'
_chemical_formula_sum            'C76 H98 Al Cl Fe2'
_chemical_formula_weight         1185.67
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc2lm4lz
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2024-11-11 deposited with the CCDC.	2025-01-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.582(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   27.6731(12)
_cell_length_b                   22.0774(6)
_cell_length_c                   11.0682(3)
_cell_measurement_reflns_used    14142
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      17.8710
_cell_measurement_theta_min      1.5300
_cell_volume                     6647.1(4)
_computing_cell_refinement
'CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)'
_computing_data_collection       SCXRD
_computing_data_reduction
'CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)'
_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-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'PILATUS3 X CdTe 1M'
_diffrn_measurement_method       'Oscillation Photograph'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.4139
_diffrn_reflns_av_R_equivalents  0.1754
_diffrn_reflns_av_unetI/netI     0.0761
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            146241
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        14.379
_diffrn_reflns_theta_max         15.591
_diffrn_reflns_theta_min         1.530
_diffrn_source                   'synchrotron radiation SPring-8 BL02B1'
_exptl_absorpt_coefficient_mu    0.130
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.999
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.90a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.185
_exptl_crystal_description       prism
_exptl_crystal_F_000             2544
_exptl_crystal_size_max          0.010
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.836
_refine_diff_density_min         -0.891
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     805
_refine_ls_number_reflns         15228
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.124
_refine_ls_R_factor_all          0.1349
_refine_ls_R_factor_gt           0.0832
_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^)+21.7338P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1609
_refine_ls_wR_factor_ref         0.1827
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9695
_reflns_number_total             15228
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt03233k3.cif
_cod_data_source_block           3a
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7718227
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_min   0.999
_shelx_estimated_absorpt_t_max   0.999
_shelx_res_checksum              23512