Bis[μ-2-(2<i>H</i>-benzotriazol-2-yl)-4-methylphenolato]bis[dimethylaluminium(III)]
Li, Chen-Yu; Lin, Chia-Her; Ko, Bao-Tsan; Acta Crystallographica Section E 65 (2009) m670–; doi:10.1107/S1600536809018492

data_2222123
_publ_section_title
Bis[\m-2-(2<i>H</i>-benzotriazol-2-yl)-4-methylphenolato]bis[dimethylaluminium(III)]
_journal_coeditor_code           RK2147
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m670
_journal_paper_doi               10.1107/S1600536809018492
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Al2 (C H3)4 (C13 H10 N3 O)2]'
_chemical_formula_moiety         'C30 H32 Al2 N6 O2'
_chemical_formula_sum            'C30 H32 Al2 N6 O2'
_chemical_formula_weight         562.58
_chemical_name_systematic
;
Bis[\m-2-(2<i>H</i>-benzotriazol-2-yl)-4-
methylphenolato]bis[dimethylaluminium(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                112.517(2)
_cell_angle_beta                 94.824(3)
_cell_angle_gamma                109.574(2)
_cell_formula_units_Z            1
_cell_length_a                   7.4220(4)
_cell_length_b                   9.7120(5)
_cell_length_c                   11.6331(6)
_cell_measurement_reflns_used    7401
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.18
_cell_measurement_theta_min      2.48
_cell_volume                     707.79(7)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \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  0.0172
_diffrn_reflns_av_sigmaI/netI    0.0164
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11757
_diffrn_reflns_theta_full        28.21
_diffrn_reflns_theta_max         28.21
_diffrn_reflns_theta_min         1.95
_exptl_absorpt_coefficient_mu    0.142
_exptl_absorpt_correction_T_max  0.966
_exptl_absorpt_correction_T_min  0.937
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             296
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.278
_refine_diff_density_min         -0.263
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         3405
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0385
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0679P)^2^+0.1915P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1134
_refine_ls_wR_factor_ref         0.1217
_reflns_number_gt                2923
_reflns_number_total             3405
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rk2147.cif
_cod_data_source_block           I
_cod_database_code               2222123
_cod_database_fobs_code          2222123