Pentaacetonitrilebromoaluminium(III) bis[tetrabromoaluminium(III)] acetonitrile solvate
Junk, Peter C.; Skelton, Brian W.; White, Allan H.; Acta Crystallographica Section C 59 (2003) m289–m290; doi:10.1107/S0108270103011429

data_2013529
_publ_section_title
;
 Pentaacetonitrilebromoaluminium(III) bis[tetrabromoaluminium(III)]
 acetonitrile solvate
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m289
_journal_page_last               m290
_journal_paper_doi               10.1107/S0108270103011429
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '[Al Br (C2 H3 N)5][Al Br4]2, C2 H3 N'
_chemical_formula_moiety         'C10 H15 Al Br N5, C2 H3 N, 2(Al Br4)'
_chemical_formula_sum            'C12 H18 Al3 Br9 N6'
_chemical_formula_weight         1046.4
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   10.4060(10)
_cell_length_b                   14.479(2)
_cell_length_c                   21.421(3)
_cell_measurement_reflns_used    6185
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.4
_cell_measurement_theta_min      2.6
_cell_volume                     3227.5(7)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction
;
xtal (Hall, King, and Stewart, 1995)
;
_computing_molecular_graphics    Xtal3.5
_computing_publication_material  'BONDLA CIFIO in Xtal3.5'
_computing_structure_refinement  'CRYLSQ in Xtal3.5'
_computing_structure_solution    'Xtal3.5 (Hall et al., 1995)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full .99
_diffrn_measured_fraction_theta_max .99
_diffrn_measurement_device_type
;
Bruker SMART CCD diffractometer
;
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  0.049
_diffrn_reflns_av_sigmaI/netI    .11
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            32073
_diffrn_reflns_theta_full        28.5
_diffrn_reflns_theta_max         29.0
_diffrn_reflns_theta_min         1.7
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    11.272
_exptl_absorpt_correction_T_max  .252
_exptl_absorpt_correction_T_min  .126
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  SADABS; Sheldrick, 1996
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.153
_exptl_crystal_description       block
_exptl_crystal_F_000             1944
_exptl_crystal_size_max          .18
_exptl_crystal_size_mid          .15
_exptl_crystal_size_min          .12
_refine_diff_density_max         .671
_refine_diff_density_min         -.569
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   .040(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   .966
_refine_ls_goodness_of_fit_ref   .986
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     272
_refine_ls_number_reflns         3187
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .058
_refine_ls_R_factor_gt           .029
_refine_ls_shift/su_max          .016
_refine_ls_shift/su_mean         .002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
w = [1/\s^2^(F) + 0.0004F^2^]
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .032
_refine_ls_wR_factor_ref         .027
_reflns_number_gt                3187
_reflns_number_total             4571
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ta1411.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     p_2ac_2ab
_cod_original_sg_symbol_H-M      P_21_21_21
_cod_database_code               2013529
_cod_database_fobs_code          2013529