An open route to asymmetric substituted Al-Al bonds using Al(i)- and Al(iii)-precursors.
Li, Bin; Kundu, Subrata; Zhu, Hongping; Keil, Helena; Herbst-Irmer, Regine; Stalke, Dietmar; Frenking, Gernot; Andrada, Diego M.; Roesky, Herbert W.; Chemical communications (Cambridge, England) 53 (2017) 2543–2546; doi:10.1039/c7cc00325k

data_7119554
_publ_section_title
;
 An open route to asymmetric substituted Al-Al bonds using Al(i)- and
 Al(iii)-precursors.
;
_journal_issue                   17
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2543
_journal_page_last               2546
_journal_paper_doi               10.1039/c7cc00325k
_journal_volume                  53
_journal_year                    2017
_chemical_formula_moiety         'C49 H72 Al2 Cl3 N3, C6 H14'
_chemical_formula_sum            'C55 H86 Al2 Cl3 N3'
_chemical_formula_weight         949.57
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/5
_audit_update_record
;
2016-11-09 deposited with the CCDC.
2017-01-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.73(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.873(2)
_cell_length_b                   17.388(3)
_cell_length_c                   22.812(4)
_cell_measurement_reflns_used    9871
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.618
_cell_measurement_theta_min      2.3425
_cell_volume                     5500.3(16)
_computing_cell_refinement       'SAINT V8.37A'
_computing_data_collection       'APEX2 v2012.2'
_computing_data_reduction        'SAINT V8.37A'
_computing_molecular_graphics    'XP Version 5.1'
_computing_publication_material  'XP Version 5.1'
_computing_structure_refinement  'SHELXL-2016/5 (Sheldrick, 2016)'
_computing_structure_solution
'SHELXT(G.M.Sheldrick,Acta Cryst.(2015)A71,3-8)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Smart APEX II Quazar'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0639
_diffrn_reflns_av_unetI/netI     0.0353
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            113490
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.739
_diffrn_reflns_theta_min         1.473
_diffrn_source                   'INCOATEC Microsource'
_exptl_absorpt_coefficient_mu    0.235
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6812
_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            colorless
_exptl_crystal_density_diffrn    1.147
_exptl_crystal_description       block
_exptl_crystal_F_000             2056
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.672
_refine_diff_density_min         -0.619
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.238
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     741
_refine_ls_number_reflns         10489
_refine_ls_number_restraints     1282
_refine_ls_restrained_S_all      1.198
_refine_ls_R_factor_all          0.0773
_refine_ls_R_factor_gt           0.0696
_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^)+17.6365P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1545
_refine_ls_wR_factor_ref         0.1572
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9205
_reflns_number_total             10489
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7cc00325k2.cif
_cod_data_source_block           pub_2a
_cod_depositor_comments
'Adding full bibliography for 7119554--7119556.cif.'
_cod_database_code               7119554
_shelx_shelxl_version_number     2016/5
_shelx_res_checksum              99732