Bis(η^5^-pentamethylcyclopentadienyl)aluminium tetrabromidoaluminate
Purdy, Andrew P.; Dugger, Cherrelle; Butcher, Ray J.; Acta Crystallographica Section E 70 (2014) m88–m89; doi:10.1107/S1600536814002554

data_2239486
_publ_section_title
;
 Bis(\h^5^-pentamethylcyclopentadienyl)aluminium tetrabromidoaluminate
;
_journal_coeditor_code           BH2490
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m88
_journal_page_last               m89
_journal_paper_doi               10.1107/S1600536814002554
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Al (C10 H15)2] [Al Br4]'
_chemical_formula_moiety         'C20 H30 Al +, Al Br4 -'
_chemical_formula_sum            'C20 H30 Al2 Br4'
_chemical_formula_weight         644.04
_chemical_name_systematic
;
Bis(\h^5^-pentamethylcyclopentadienyl)aluminium tetrabromidoaluminate
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                85.394(4)
_cell_angle_beta                 85.107(4)
_cell_angle_gamma                82.659(4)
_cell_formula_units_Z            2
_cell_length_a                   7.8152(4)
_cell_length_b                   9.2949(4)
_cell_length_c                   17.5420(8)
_cell_measurement_reflns_used    5355
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      40.9394
_cell_measurement_theta_min      3.0987
_cell_volume                     1256.12(10)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2012)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2012)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2012)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Agilent Xcalibur (Ruby, Gemini)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            19757
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         33.142
_diffrn_reflns_theta_min         3.105
_exptl_absorpt_coefficient_mu    6.481
_exptl_absorpt_correction_T_max  0.506
_exptl_absorpt_correction_T_min  0.116
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Agilent, 2012)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.703
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.7515
_exptl_crystal_size_mid          0.2825
_exptl_crystal_size_min          0.1358
_refine_diff_density_max         1.577
_refine_diff_density_min         -1.285
_refine_ls_extinction_coef       0.00092(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2013 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   0.912
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     256
_refine_ls_number_reflns         9539
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      0.912
_refine_ls_R_factor_all          0.0859
_refine_ls_R_factor_gt           0.0428
_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^)] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0584
_refine_ls_wR_factor_ref         0.0721
_reflns_number_gt                5959
_reflns_number_total             9539
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bh2490sup1.cf
_cod_data_source_block           I
_cod_database_code               2239486
_cod_database_fobs_code          2239486
_shelx_hkl_checksum              93987
_shelx_res_checksum              1791
_shelxl_version_number           .2013