A Stable Neutral Compound with an Aluminum-Aluminum Double Bond.
Bag, Prasenjit; Porzelt, Amelie; Altmann, Philipp J.; Inoue, Shigeyoshi; Journal of the American Chemical Society 139 (2017) 14384–14387; doi:10.1021/jacs.7b08890

data_4131698
_publ_section_title
;
 A Stable Neutral Compound with an Aluminum-Aluminum Double Bond.
;
_journal_issue                   41
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14384
_journal_page_last               14387
_journal_paper_doi               10.1021/jacs.7b08890
_journal_volume                  139
_journal_year                    2017
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C42 H86 Al2 N4 Si2, C7 H8'
_chemical_formula_sum            'C49 H94 Al2 N4 Si2'
_chemical_formula_weight         849.42
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 123.683(1)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   31.4094(16)
_cell_length_b                   17.7939(8)
_cell_length_c                   23.1766(12)
_cell_measurement_reflns_used    9028
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.4555
_cell_measurement_theta_min      2.2698
_cell_volume                     10778.7(9)
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_collection       'APEX III Control Software (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2014)'
_computing_structure_refinement
'SHELXL2014 (Sheldrick, 2014), SHELXLE (Huebschle, 2011)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_detector                 ' CMOS plate '
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       ' \k-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker Photon CMOS '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_radiation_monochromator  'Helios optic'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'IMS microsource'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0795
_diffrn_reflns_av_unetI/netI     0.0382
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            118256
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.27
_exptl_absorpt_coefficient_mu    0.132
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6850
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5, Bruker, 2014'
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_density_diffrn    1.047
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             3760
_exptl_crystal_size_max          0.525
_exptl_crystal_size_mid          0.415
_exptl_crystal_size_min          0.320
_refine_diff_density_max         0.377
_refine_diff_density_min         -0.312
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     606
_refine_ls_number_reflns         9537
_refine_ls_number_restraints     99
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0413
_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^)+(0.0430P)^2^+10.8807P] WHERE P=(FO^2^+2FC^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0916
_refine_ls_wR_factor_ref         0.0970
_reflns_number_gt                7772
_reflns_number_total             9537
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ja7b08890_si_005.cif
_cod_data_source_block           5
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4131698
_shelx_res_checksum              15941
_shelx_hkl_checksum              345