Correlation between Molecular Packing and Optical Properties in Different Crystalline Polymorphs and Amorphous Thin Films of mer-Tris(8-hydroxyquinoline)aluminum(III)
Martin Brinkmann; Gregory Gadret; Michele Muccini; Carlo Taliani; Norberto Masciocchi; Angelo Sironi; Journal of the American Chemical Society 122 (2000) 5147–5157; doi:10.1021/ja993608k

data_4116017
_publ_section_title
;
 Correlation between Molecular Packing and Optical Properties in Different
 Crystalline Polymorphs and Amorphous Thin Films of
 mer-Tris(8-hydroxyquinoline)aluminum(III)
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5147
_journal_page_last               5157
_journal_paper_doi               10.1021/ja993608k
_journal_volume                  122
_journal_year                    2000
_chemical_formula_sum            'C27 H18 Al N3 O3'
_chemical_formula_weight         459.42
_chemical_name_common            'Alq3 - beta'
_chemical_name_systematic
;
 ?
;
_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           SHELXL-97
_cell_angle_alpha                108.5780(10)
_cell_angle_beta                 97.0640(10)
_cell_angle_gamma                89.7430(10)
_cell_formula_units_Z            2
_cell_length_a                   8.4433(6)
_cell_length_b                   10.2522(8)
_cell_length_c                   13.1711(10)
_cell_measurement_reflns_used    44
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23
_cell_measurement_theta_min      3
_cell_volume                     1071.78(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.854
_diffrn_measured_fraction_theta_max 0.854
_diffrn_measurement_device_type  'SMART CCD'
_diffrn_measurement_method       omega
_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  0.0377
_diffrn_reflns_av_sigmaI/netI    0.0795
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10186
_diffrn_reflns_theta_full        28.86
_diffrn_reflns_theta_max         28.86
_diffrn_reflns_theta_min         1.64
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    0.132
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.850
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_description       flat
_exptl_crystal_F_000             476
_exptl_crystal_size_max          200
_exptl_crystal_size_mid          100
_exptl_crystal_size_min          20
_refine_diff_density_max         0.175
_refine_diff_density_min         -0.270
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       no
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         4790
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.985
_refine_ls_R_factor_all          0.1243
_refine_ls_R_factor_gt           0.0594
_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^)+(0.0501P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1033
_refine_ls_wR_factor_ref         0.1209
_reflns_number_gt                2763
_reflns_number_total             4790
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja993608k.cif
_cod_data_source_block           alq3
_cod_database_code               4116017
_diffrn_measurement_domega       '0.3 '
_diffrn_measurement_rtime        30