Investigations on the Interaction of Dichloroaluminum Carboxylates with Lewis Bases and Water: an Efficient Road toward Oxo- and Hydroxoaluminum Carboxylate Complexes
Wojciech Bury; Elżbieta Chwojnowska; Iwona Justyniak; Janusz Lewiński; Aneta Affek; Ewa Zygadło-Monikowska; Joanna Bąk; Zbigniew Florjańczyk; Inorganic Chemistry 51 (2012) 737–745; doi:10.1021/ic2023924

data_4327925
_publ_contact_author
;
   Prof. Janusz Lewi\'nski,
   Department of Chemistry
   Warsaw University of Technology
   Noakowskiego 3,
   PL-00-664 Warszawa
   Poland
;
_publ_contact_author_email       lewin@ch.pw.edu.pl
_publ_contact_author_fax         '048 22 2347279'
_publ_contact_author_phone       '048 22 2347315'
_publ_section_title
;
 Investigations on the Interaction of Dichloroaluminum Carboxylates with
 Lewis Bases and Water: an Efficient Road toward Oxo- and Hydroxoaluminum
 Carboxylate Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              737
_journal_page_last               745
_journal_paper_doi               10.1021/ic2023924
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C46 H82 Al4 Cl4 O17'
_chemical_formula_weight         1156.84
_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                83.870(4)
_cell_angle_beta                 78.589(4)
_cell_angle_gamma                83.782(4)
_cell_formula_units_Z            2
_cell_length_a                   13.0010(9)
_cell_length_b                   12.9510(9)
_cell_length_c                   18.4270(13)
_cell_measurement_temperature    100(2)
_cell_volume                     3011.8(4)
_computing_cell_refinement       'Denzo & Scalepak (Otwinowski, Minor, 1997)'
_computing_data_collection       'Collect (Nonius B.V. 1998)'
_computing_data_reduction        'Denzo & Scalepak (Otwinowski, Minor, 1997)'
_computing_molecular_graphics
;
DIAMOND v2.1 (Brandenburg, 1999)
Ortep-3 for Windows, L.J.Farrugia (1997) J.Appl.Cryst. 30, 565,
ORTEP III (Burnett, Johnson, 1996)
;
_computing_publication_material
;
SHELXL-97 (Sheldrick, 1997),

;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       '\k-geometry diffractometr'
_diffrn_measurement_device_type  'Nonius Kappa-CCD'
_diffrn_measurement_method       'area detector \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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1488
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8649
_diffrn_reflns_theta_full        23.26
_diffrn_reflns_theta_max         23.26
_diffrn_reflns_theta_min         1.13
_exptl_absorpt_coefficient_mu    0.316
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_description       prism
_exptl_crystal_F_000             1228
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.750
_refine_diff_density_min         -0.905
_refine_diff_density_rms         0.211
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     700
_refine_ls_number_reflns         8649
_refine_ls_number_restraints     169
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.2357
_refine_ls_R_factor_gt           0.1834
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1916P)^2^+57.4788P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4733
_refine_ls_wR_factor_ref         0.4933
_reflns_number_gt                5028
_reflns_number_total             8649
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ic2023924_si_002_7.cif
_cod_data_source_block           comp4bTHF
_cod_database_code               4327925