A bis(aluminocenophane) with a short aluminum-aluminum single bond.
Haider, Wasim; Andrada, Diego M.; Bischoff, Inga-Alexandra; Huch, Volker; Schäfer, André; Dalton transactions (Cambridge, England : 2003) 48 (2019) 14953–14957; doi:10.1039/c9dt03470f

data_7701248
_publ_section_title
;
 A bis(aluminocenophane) with a short aluminum-aluminum single bond.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14953
_journal_page_last               14957
_journal_paper_doi               10.1039/c9dt03470f
_journal_volume                  48
_journal_year                    2019
_chemical_formula_sum            'C42 H58 Al2 N2'
_chemical_formula_weight         644.86
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-06-26 deposited with the CCDC.    2019-09-23 downloaded from the CCDC.
;
_cell_angle_alpha                63.7160(13)
_cell_angle_beta                 70.0821(13)
_cell_angle_gamma                80.4239(13)
_cell_formula_units_Z            2
_cell_length_a                   11.2373(4)
_cell_length_b                   13.3899(4)
_cell_length_c                   14.1649(5)
_cell_measurement_reflns_used    9691
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      47.47
_cell_measurement_theta_min      2.84
_cell_volume                     1796.37(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0482
_diffrn_reflns_av_unetI/netI     0.0340
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            227103
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         47.880
_diffrn_reflns_theta_min         2.229
_exptl_absorpt_coefficient_mu    0.113
_exptl_absorpt_correction_T_max  0.7494
_exptl_absorpt_correction_T_min  0.7172
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.192
_exptl_crystal_description       pillar
_exptl_crystal_F_000             700
_exptl_crystal_size_max          0.535
_exptl_crystal_size_mid          0.179
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.626
_refine_diff_density_min         -0.479
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     546
_refine_ls_number_reflns         34087
_refine_ls_number_restraints     167
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0747
_refine_ls_R_factor_gt           0.0435
_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^)+(0.0608P)^2^+0.2147P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1141
_refine_ls_wR_factor_ref         0.1354
_reflns_Friedel_coverage         0.000
_reflns_number_gt                23742
_reflns_number_total             34087
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt03470f2.cif
_cod_data_source_block           sh4168
_cod_depositor_comments
'Adding full bibliography for 7701247--7701248.cif.'
_cod_database_code               7701248
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.942
_shelx_estimated_absorpt_t_max   0.988
_shelx_res_checksum              65425