Tris[3,6-di-<i>tert</i>-butyl-1-(isoquinolin-1-yl)naphthalen-2-olato-κ^2^<i>N</i>,<i>O</i>]aluminium(III) toluene sesquisolvate
Broomfield, Lewis M.; Bochmann, Manfred; Wright, Joseph A.; Acta Crystallographica Section C 68 (2012) m226–m228; doi:10.1107/S0108270112031952

data_2018570
_publ_section_title
;
 Tris[3,6-di-<i>tert</i>-butyl-1-(isoquinolin-1-yl)naphthalen-2-olato-\k^2^<i>N</i>,<i>O</i>]aluminium(III)
 toluene sesquisolvate
;
_journal_coeditor_code           GZ3214
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m226
_journal_page_last               m228
_journal_paper_doi               10.1107/S0108270112031952
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Al (C27 H28 N O)3] , 1.5C7 H8'
_chemical_formula_moiety         'C81 H84 Al N3 O3, 1.5(C7 H8)'
_chemical_formula_structural     '[Al(L1)3.1,5PhMe]'
_chemical_formula_sum            'C91.5 H96 Al N3 O3'
_chemical_formula_weight         1312.70
_chemical_name_systematic
;
Tris[3,6-di-<i>tert</i>-butyl-1-(isoquinolin-1-yl)naphthalen-2-olato-
\k^2^<i>N</i>,<i>O</i>]aluminium(III) toluene sesquisolvate
;
_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
_cell_angle_alpha                75.2170(10)
_cell_angle_beta                 75.2620(10)
_cell_angle_gamma                74.2000(10)
_cell_formula_units_Z            2
_cell_length_a                   13.0728(2)
_cell_length_b                   15.9452(3)
_cell_length_c                   19.4565(4)
_cell_measurement_reflns_used    60331
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     3697.98(12)
_computing_cell_refinement
;
DENZO (Otwinowski & Minor, 1997) and COLLECT (Nonius, 1998)
;
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction
;
DENZO (Otwinowski & Minor, 1997) and COLLECT (Nonius, 1998)
;
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008), WinGX (Farrugia, 1999) and publCIF
(Westrip, 2010)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8.25
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type
'Bruker Nonius APEXII CCD area-detector diffractometer on \k-goniostat'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  '10cm confocal mirrors'
_diffrn_radiation_source         'Bruker Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0740
_diffrn_reflns_av_sigmaI/netI    0.0711
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            70540
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.01
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  0.9968
_exptl_absorpt_correction_T_min  0.8500
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2007)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.179
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1406
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.522
_refine_diff_density_min         -0.373
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     915
_refine_ls_number_reflns         16846
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.1268
_refine_ls_R_factor_gt           0.0764
_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^)+(0.0176P)^2^+5.7694P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1376
_refine_ls_wR_factor_ref         0.1547
_reflns_number_gt                11372
_reflns_number_total             16846
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gz3214.cif
_cod_data_source_block           I
_cod_database_code               2018570
_cod_database_fobs_code          2018570