Molecular structure of bis(N-phenylsalicylideneiminato)aluminium-di(μ-isopropoxy)di(isopropoxo)aluminium(iii) and its reactions with alkoxyalkanols
Sharma, Nikita; Sharma, Rajnish K.; Bohra, Rakesh; Drake, John E.; Hursthouse, Michael B.; Light, Mark E.; Journal of the Chemical Society, Dalton Transactions  (2002) 1631–; doi:10.1039/b109729f

data_7702756
_publ_section_title
;
 Molecular structure of
 bis(N-phenylsalicylideneiminato)aluminium-di(\m-isopropoxy)di(isopropoxo)aluminium(iii)
 and its reactions with alkoxyalkanols
;
_journal_issue                   8
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1631
_journal_paper_doi               10.1039/b109729f
_journal_year                    2002
_chemical_formula_sum            'C41 H51 Al2 N2 O6'
_chemical_formula_weight         721.80
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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                102.51(3)
_cell_angle_beta                 91.21(3)
_cell_angle_gamma                108.88(3)
_cell_formula_units_Z            2
_cell_length_a                   9.7009(19)
_cell_length_b                   10.291(2)
_cell_length_c                   21.301(4)
_cell_measurement_temperature    120(2)
_cell_volume                     1954.7(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.849
_diffrn_measured_fraction_theta_max 0.849
_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  0.1010
_diffrn_reflns_av_sigmaI/netI    0.0937
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            18969
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    0.122
_exptl_absorpt_correction_T_max  0.9879
_exptl_absorpt_correction_T_min  0.9701
_exptl_crystal_colour            'Pale yellow'
_exptl_crystal_density_diffrn    1.226
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             770
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.505
_refine_diff_density_min         -0.449
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       0.002(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     481
_refine_ls_number_reflns         5873
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.1204
_refine_ls_R_factor_gt           0.0669
_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^)+(0.0858P)^2^+1.4917P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1598
_refine_ls_wR_factor_ref         0.1865
_reflns_number_gt                3667
_reflns_number_total             5873
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b109729f.txt
_cod_data_source_block           Alcomp
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_cell_measurement_temperature' value '-153(2)' was changed
to '120(2)' -- it was converted from degrees Celsius(C) to
Kelvins(K).

data item '_diffrn_ambient_temperature' value '-153(2)' was changed
to '120(2)' -- it was converted from degrees Celsius(C) to
Kelvins(K).

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        1954.7(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7702756