6-Benzyl-2-methyl-1,3-bis(pentafluorophenyl)-1,3,6,2-triazaalumocane
Kireenko, Marina M.; Zaitsev, Kirill V.; Churakov, Andrei V.; Zaitseva, Galina S.; Karlov, Sergey S.; Acta Crystallographica Section E 68 (2012) m1385–m1386; doi:10.1107/S1600536812042560

data_2236403
_publ_section_title
;
 6-Benzyl-2-methyl-1,3-bis(pentafluorophenyl)-1,3,6,2-triazaalumocane
;
_journal_coeditor_code           IS5205
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1385
_journal_page_last               m1386
_journal_paper_doi               10.1107/S1600536812042560
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Al (C H3) (C23 H15 F10 N3)]'
_chemical_formula_moiety         'C24 H18 Al F10 N3'
_chemical_formula_sum            'C24 H18 Al F10 N3'
_chemical_formula_weight         565.39
_chemical_name_common
;
6-Benzyl-2-methyl-1,3-bis(pentafluorophenyl)-1,3,6,2-triazaalumocane
;
_chemical_name_systematic
;
[<i>N</i>-Benzyl-<i>N</i>,<i>N</i>-bis(pentafluorophenylanide)ethyl]amine
-methylaluminium(III)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.809(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.9530(14)
_cell_length_b                   33.577(6)
_cell_length_c                   8.7247(15)
_cell_measurement_reflns_used    8521
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.102
_cell_measurement_theta_min      2.453
_cell_volume                     2288.5(7)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       '<i>APEX2</i> (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART APEXII'
_diffrn_measurement_method       \w
_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  0.0206
_diffrn_reflns_av_sigmaI/netI    0.0187
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            19211
_diffrn_reflns_theta_full        26.99
_diffrn_reflns_theta_max         26.99
_diffrn_reflns_theta_min         2.43
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.191
_exptl_absorpt_correction_T_max  0.9905
_exptl_absorpt_correction_T_min  0.9629
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.641
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.359
_refine_diff_density_min         -0.264
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         4972
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0427
_refine_ls_R_factor_gt           0.0362
_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^)+(0.0439P)^2^+1.3304P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0909
_refine_ls_wR_factor_ref         0.0944
_reflns_number_gt                4317
_reflns_number_total             4972
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is5205.cif
_cod_data_source_block           global
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2236403