Synthesis, Structures, Photoluminescent Behaviors, and DFT Studies of Novel Aluminum Complexes Containing Phenoxybenzotriazole Derivatives
Lee, Junseong; Kim, So Han; Lee, Kang Mun; Hwang, Kyu Young; Kim, Hyoseok; Huh, Jung Oh; Kim, Da Jung; Lee, Yoon Sup; Do, Youngkyu; Kim, Youngjo; Organometallics 29 (2010) 347–; doi:10.1021/om9007423

data_4063431
_publ_section_title
;
 Synthesis, Structures, Photoluminescent Behaviors, and DFT Studies of
 Novel Aluminum Complexes Containing Phenoxybenzotriazole Derivatives
;
_journal_issue                   2
_journal_name_full               Organometallics
_journal_page_first              347
_journal_paper_doi               10.1021/om9007423
_journal_volume                  29
_journal_year                    2010
_chemical_formula_sum            'C50 H61 Al N6 O3'
_chemical_formula_weight         821.03
_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
_audit_update_record
;
2008-06-21 # Formateed by publCIF
;
_cell_angle_alpha                102.212(2)
_cell_angle_beta                 104.375(2)
_cell_angle_gamma                93.132(2)
_cell_formula_units_Z            2
_cell_length_a                   11.2879(4)
_cell_length_b                   12.6897(5)
_cell_length_c                   17.3676(7)
_cell_measurement_temperature    296(2)
_cell_volume                     2340.18(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.945
_diffrn_measured_fraction_theta_max 0.945
_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  0.0556
_diffrn_reflns_av_sigmaI/netI    0.0588
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            84871
_diffrn_reflns_theta_full        31.82
_diffrn_reflns_theta_max         31.82
_diffrn_reflns_theta_min         1.24
_exptl_absorpt_coefficient_mu    0.090
_exptl_crystal_density_diffrn    1.165
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             880
_refine_diff_density_max         0.894
_refine_diff_density_min         -0.454
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     759
_refine_ls_number_reflns         15122
_refine_ls_number_restraints     76
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.1185
_refine_ls_R_factor_gt           0.0566
_refine_ls_shift/su_max          4.813
_refine_ls_shift/su_mean         0.040
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0818P)^2^+1.1223P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1444
_refine_ls_wR_factor_ref         0.1865
_reflns_number_gt                9103
_reflns_number_total             15122
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om9007423_si_002.cif
_cod_data_source_block           complex_1
_cod_database_code               4063431