[μ-1-Benzyl-4-(4-<i>tert</i>-butylphenyl)piperazine-κ^2^<i>N</i>:<i>N</i>']bis[trimethylaluminium(III)]
Yang, Li-Chao; Xu, Qiang-Guo; Ou, Jia-Bao; Li, Yi-Zhi; Wu, Lin; Acta Crystallographica Section E 63 (2007) m2169–m2169; doi:10.1107/S1600536807034435

data_2214864
_publ_section_title
'[\m-1-Benzyl-4-(4-<i>tert</i>-butylphenyl)piperazine-\k^2^<i>N</i>:<i>N</i>']bis[trimethylaluminium(III)]'
_journal_coeditor_code           SI2027
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2169
_journal_page_last               m2169
_journal_paper_doi               10.1107/S1600536807034435
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Al2 (C H3)6 (C21 H28 N2)]'
_chemical_formula_moiety         'C27 H46 Al2 N2'
_chemical_formula_sum            'C27 H46 Al2 N2'
_chemical_formula_weight         452.62
_chemical_melting_point          443
_chemical_name_systematic
;
[\m-1-Benzyl-4-(4-<i>tert</i>-butylphenyl)piperazine-
\k^2^N:N']bis[trimethylaluminium(III)]
;
_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                101.419(3)
_cell_angle_beta                 96.138(4)
_cell_angle_gamma                90.242(4)
_cell_formula_units_Z            4
_cell_length_a                   11.191(3)
_cell_length_b                   12.809(3)
_cell_length_c                   20.489(5)
_cell_measurement_reflns_used    4614
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      28.00
_cell_measurement_theta_min      2.47
_cell_volume                     2861.4(12)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_av_sigmaI/netI    0.0771
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            15540
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.74
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.117
_exptl_absorpt_correction_T_max  0.975
_exptl_absorpt_correction_T_min  0.892
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.051
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.601
_refine_diff_density_min         -0.626
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         10970
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0905
_refine_ls_R_factor_gt           0.0639
_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^)+(0.05P)^2^+1.55P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1302
_refine_ls_wR_factor_ref         0.1354
_reflns_number_gt                7250
_reflns_number_total             10970
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            si2027.cif
_cod_data_source_block           I
_cod_original_cell_volume        2861.5(13)
_cod_database_code               2214864
_cod_database_fobs_code          2214864