Synthesis, structure and reactivity of a 1-bromoalumole
Tatsuya Wasano; Tomohiro Agou; Takahiro Sasamori; Norihiro Tokitoh; Chem.Commun. 50 (2014) 8148–; doi:10.1039/C4cc03470H

data_7115315
_publ_section_title
;
 Synthesis, structure and reactivity of a 1-bromoalumole
;
_journal_name_full               Chem.Commun.
_journal_page_first              8148
_journal_paper_doi               10.1039/C4cc03470H
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety         'C24 H40 Al2 Br2'
_chemical_formula_sum            'C24 H40 Al2 Br2'
_chemical_formula_weight         542.34
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      13
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.7991(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.80440(10)
_cell_length_b                   8.43880(10)
_cell_length_c                   17.83500(10)
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      31.0
_cell_measurement_theta_min      1.77
_cell_volume                     2632.21(4)
_computing_cell_refinement       HKL2000
_computing_data_collection       CrystalClear
_computing_data_reduction        HKL2000
_computing_molecular_graphics
;
Yadokari-XG 2011 (Wakita Nemoto et al., 2009)
;
_computing_publication_material
;
Yadokari-XG 2011 (Wakita,Nemoto et al., 2009)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR2004
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  ccd
_diffrn_measurement_method       'Oscillation Photograph'
_diffrn_radiation_monochromator
;
Fixed exit Si (111) double crystal monochromator
;
_diffrn_radiation_source         'synchrotron radiation SPring-8 BL38B1'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.85000
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_av_sigmaI/netI    0.0242
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            22610
_diffrn_reflns_theta_full        31.00
_diffrn_reflns_theta_max         31.00
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    4.991
_exptl_absorpt_correction_T_max  0.9518
_exptl_absorpt_correction_T_min  0.9068
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 MULABS - Empirical Correction for Absorption Anisotropy.
 Blessing, R. H., Acta Cryst., A51, 33-38 (1995).
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.838
_refine_diff_density_min         -0.637
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       0.0079(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         4671
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0489
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0791P)^2^+4.7630P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1323
_refine_ls_wR_factor_ref         0.1333
_reflns_number_gt                4574
_reflns_number_total             4671
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc03470h2.cif
_cod_data_source_block           BrAlC4Et4DIMER
_cod_original_sg_symbol_Hall     '-P 2yac '
_cod_original_sg_symbol_H-M      P2/n
_cod_database_code               7115315