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_4131694
_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         'C20 H41 Al Br2 N2 Si'
_chemical_formula_sum            'C20 H41 Al Br2 N2 Si'
_chemical_formula_weight         524.42
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 99.275(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.5333(15)
_cell_length_b                   9.9375(10)
_cell_length_c                   16.9501(16)
_cell_measurement_reflns_used    9852
_cell_measurement_temperature    100
_cell_measurement_theta_max      31.2413
_cell_measurement_theta_min      2.1956
_cell_volume                     2582.2(4)
_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         'TXS rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0496
_diffrn_reflns_av_unetI/netI     0.0201
_diffrn_reflns_limit_h_max       -18
_diffrn_reflns_limit_h_min       18
_diffrn_reflns_limit_k_max       -11
_diffrn_reflns_limit_k_min       11
_diffrn_reflns_limit_l_max       -20
_diffrn_reflns_limit_l_min       20
_diffrn_reflns_number            4554
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.38
_exptl_absorpt_coefficient_mu    3.227
_exptl_absorpt_correction_T_max  0.745262
_exptl_absorpt_correction_T_min  0.651009
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5, Bruker, 2014'
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.166
_exptl_crystal_size_mid          0.109
_exptl_crystal_size_min          0.099
_refine_diff_density_max         0.389
_refine_diff_density_min         -0.491
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.152
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         4554
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.152
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0314
_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^)+(0.0195P)^2^+4.1984P] WHERE P=(FO^2^+2FC^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0630
_refine_ls_wR_factor_ref         0.0654
_reflns_number_gt                4027
_reflns_number_total             4554
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ja7b08890_si_003.cif
_cod_data_source_block           3
_cod_original_cell_volume        2582.3(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4131694
_shelx_res_checksum              34515
_shelx_hkl_checksum              26264