{2,2'-[Ethane-1,2-diylbis(nitrilomethanylylidene)]diphenolato}(isopropanolato)aluminium dichloromethane hemisolvate
Zaitsev, Kirill V.; Kuchuk, Ekaterina A.; Karlov, Sergey S.; Zaitseva, Galina S.; Churakov, Andrei V.; Acta Crystallographica Section E 69 (2013) m631–m632; doi:10.1107/S1600536813029644

data_2238855
_publ_section_title
;
 {2,2'-[Ethane-1,2-diylbis(nitrilomethanylylidene)]diphenolato}(isopropanolato)aluminium
 dichloromethane hemisolvate
;
_journal_coeditor_code           FK2075
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m631
_journal_page_last               m632
_journal_paper_doi               10.1107/S1600536813029644
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Al (C16 H14 N2 O2) (C3 H7 O)], 0.5C H2 Cl2'
_chemical_formula_moiety         'C19 H21 Al N2 O3, 0.5(C H2 Cl2)'
_chemical_formula_sum            'C19.5 H22 Al Cl N2 O3'
_chemical_formula_weight         394.82
_chemical_name_systematic
;{2,2'-[Ethane-1,2-diylbis(nitrilomethanylylidene)]diphenolato}(isopropanolato)aluminium
dichloromethane hemisolvate
;
_space_group_IT_number           43
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   24.427(3)
_cell_length_b                   30.875(4)
_cell_length_c                   10.0956(13)
_cell_measurement_reflns_used    4106
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.590
_cell_measurement_theta_min      2.280
_cell_volume                     7613.9(17)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       '<i>APEX2</i> (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEXII'
_diffrn_measurement_method       \w
_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  0.0323
_diffrn_reflns_av_sigmaI/netI    0.0335
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            13794
_diffrn_reflns_theta_full        26.99
_diffrn_reflns_theta_max         26.99
_diffrn_reflns_theta_min         2.28
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.269
_exptl_absorpt_correction_T_max  0.9893
_exptl_absorpt_correction_T_min  0.9357
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3312
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.323
_refine_diff_density_min         -0.324
_refine_ls_abs_structure_details 'Flack (1983), 1872 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.09(7)
_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     242
_refine_ls_number_reflns         4069
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0337
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0417P)^2^+4.1450P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0780
_refine_ls_wR_factor_ref         0.0812
_reflns_number_gt                3687
_reflns_number_total             4069
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fk2075.cif
_cod_data_source_block           I
_cod_original_cell_volume        7614.0(16)
_cod_database_code               2238855