Rational Design of Chelated Aluminum Complexes toward Highly Efficient and Thermally Stable Electron-Transporting Materials
Lin, Na; Qiao, Juan; Duan, Lian; Xue, Jie; Wang, Liduo; Chemistry of Materials 26 (2014) 3693–; doi:10.1021/cm5011604

data_4001986
_publ_section_title
;
 Rational Design of Chelated Aluminum Complexes toward Highly Efficient
 and Thermally Stable Electron-Transporting Materials
;
_journal_issue                   12
_journal_name_full               'Chemistry of Materials'
_journal_page_first              3693
_journal_paper_doi               10.1021/cm5011604
_journal_volume                  26
_journal_year                    2014
_chemical_formula_sum            'C41 H27 Al N5 O3'
_chemical_formula_weight         664.66
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_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           SHELXL-97
_cell_angle_alpha                109.99(3)
_cell_angle_beta                 90.72(3)
_cell_angle_gamma                97.22(3)
_cell_formula_units_Z            2
_cell_length_a                   10.432(2)
_cell_length_b                   11.273(2)
_cell_length_c                   15.005(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1642.2(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_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  0.0319
_diffrn_reflns_av_sigmaI/netI    0.0466
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            24737
_diffrn_reflns_theta_full        31.51
_diffrn_reflns_theta_max         31.51
_diffrn_reflns_theta_min         2.89
_exptl_absorpt_coefficient_mu    0.111
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             690
_refine_diff_density_max         0.866
_refine_diff_density_min         -0.668
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     453
_refine_ls_number_reflns         10700
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0952
_refine_ls_R_factor_gt           0.0742
_refine_ls_shift/su_max          0.030
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1019P)^2^+0.8269P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1937
_refine_ls_wR_factor_ref         0.2106
_reflns_number_gt                8412
_reflns_number_total             10700
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm5011604_si_003.cif
_cod_data_source_block           linna
_cod_depositor_comments
'Adding full bibliography for 4001985--4001986.cif.'
_cod_original_cell_volume        1642.1(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4001986