Bis(2,6-diphenylphenolato)(2-methylquinolin-8-olato)aluminium(III)
Rajeswaran, Manju; Place, David W.; Sathiosatham, Muhunthan; Deaton, Joseph C.; Brown, Christopher T.; Lenhart, William C.; Acta Crystallographica Section E 62 (2006) m2216–m2217; doi:10.1107/S160053680603162X

data_2210382
_publ_section_title
;
 Bis(2,6-diphenylphenolato)(2-methylquinolin-8-olato)aluminium(III)
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2216
_journal_page_last               m2217
_journal_paper_doi               10.1107/S160053680603162X
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Al (C18 H13 O) (C10 H8 N O)2]'
_chemical_formula_moiety         'C38 H29 Al N2 O3'
_chemical_formula_sum            'C38 H29 Al N2 O3'
_chemical_formula_weight         588.61
_chemical_name_common            BAlq-13
_chemical_name_systematic
;
 Bis(2-methyl-8-quinolinolato)(2,6-diphenylphenolato)aluminium(III)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.205(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.4526(3)
_cell_length_b                   13.0266(4)
_cell_length_c                   15.7570(3)
_cell_measurement_reflns_used    13891
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      25.682
_cell_measurement_theta_min      0.998
_cell_volume                     3013.04(13)
_computing_cell_refinement
;
HKL Scalepack (Otwinowski & Minor, 1997)
;
_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_data_reduction
;
HKL Denzo (Otwinowski & Minor, 1997) and Scalepack
;
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0449
_diffrn_reflns_av_sigmaI/netI    0.0430
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22312
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         3.84
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.109
_exptl_absorpt_correction_T_max  0.760
_exptl_absorpt_correction_T_min  0.695
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
from symmetry-related measurements;  (SORTAV; Blessing, 1995)
;
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Cube
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.227
_refine_diff_density_min         -0.237
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     399
_refine_ls_number_reflns         5684
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0643
_refine_ls_R_factor_gt           0.0423
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0622P)^2^+0.3029P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1061
_refine_ls_wR_factor_ref         0.1187
_reflns_number_gt                4167
_reflns_number_total             5684
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj2101.cif
_cod_data_source_block           I
_cod_original_cell_volume        3013.04(12)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2210382
_cod_database_fobs_code          2210382