A dimeric aluminium amide, bis(<i>trans</i>-μ~2~-pentafluoroanilino-κ^2^<i>N</i>:<i>N</i>)bis[dimethylaluminium(III)]
Niemeyer, Mark; Hoffmann, Michael; Acta Crystallographica Section E 61 (2005) m1334–m1336; doi:10.1107/S1600536805017915

data_2206293
_publ_section_title
;A dimeric aluminium amide,
 bis(<i>trans</i>-\m~2~-pentafluoroanilino-\k^2^<i>N</i>:<i>N</i>)bis[dimethylaluminium(III)]
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1334
_journal_page_last               m1336
_journal_paper_doi               10.1107/S1600536805017915
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Al2 (C H3)4 (C6 H F5 N)2]'
_chemical_formula_moiety         'C16 H14 Al2 F10 N2'
_chemical_formula_sum            'C16 H14 Al2 F10 N2'
_chemical_formula_weight         478.25
_chemical_name_systematic
;
bis[trans-(\m~2~-pentafluoroanilino-\k^2^N:N)]bis[dimethylaluminium(III)]
;
_chemical_temperature_decomposition 382(8)
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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           SHELXL97
_cell_angle_alpha                82.24(2)
_cell_angle_beta                 84.87(2)
_cell_angle_gamma                68.06(2)
_cell_formula_units_Z            2
_cell_length_a                   9.651(3)
_cell_length_b                   10.584(3)
_cell_length_c                   10.681(3)
_cell_measurement_reflns_used    39
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      7.9
_cell_volume                     1001.8(5)
_computing_cell_refinement       P3
_computing_data_collection       'P3 (Siemens, 1989)'
_computing_data_reduction        'XDISK (Siemens, 1989)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1998)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rebuilt Syntex P2~1~/Siemens P3 four-circle'
_diffrn_measurement_method       Wyckoff
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.018
_diffrn_reflns_av_sigmaI/netI    0.010
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5088
_diffrn_reflns_theta_full        28.0
_diffrn_reflns_theta_max         28.0
_diffrn_reflns_theta_min         1.9
_diffrn_standards_decay_%        0.2
_diffrn_standards_interval_count 198
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.241
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.75
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.60
_refine_diff_density_max         0.27
_refine_diff_density_min         -0.25
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.08
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         4809
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.08
_refine_ls_R_factor_all          0.040
_refine_ls_R_factor_gt           0.037
_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^)+(0.0563P)^2^+0.3866P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.105
_refine_ls_wR_factor_ref         0.107
_reflns_number_gt                4472
_reflns_number_total             4809
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj6099.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' tag was changed to
'_chemical_temperature_decomposition' since the value had been given
as '374--390 K (dec.)'. The value was changed to '382(8)' - the
average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' tag was changed to
'_chemical_temperature_decomposition' since the value had been given
as '374--390 K (dec.)'. The value was changed to '382(8)' - the
average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2206293
_cod_database_fobs_code          2206293