Alkylaluminum Derivatives of Diphenic Acid: Novel Aluminum Carboxylates
Wanda Ziemkowska; Michał Cyrański; Antoni Kunicki; Inorganic Chemistry 48 (2009) 7006–7008; doi:10.1021/ic900799m

data_4302853
_publ_contact_author_address
;       Warsaw University of Technology, Faculty of Chemistry
        Koszykowa 75, 00-662 Warsaw,  
        Poland
;
_publ_contact_author_email       ziemk@ch.pw.edu.pl
_publ_contact_author_name        'Wanda Ziemkowska'
_publ_contact_author_phone       48226607316
_publ_section_title
;
Alkylaluminum Derivatives of Diphenic Acid: Novel Aluminum Carboxylates
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7006
_journal_page_last               7008
_journal_paper_doi               10.1021/ic900799m
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         C66H84Al6O12,0.5C6H14
_chemical_formula_sum            'C69 H91 Al6 O12'
_chemical_formula_weight         1274.30
_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                93.866(6)
_cell_angle_beta                 97.008(6)
_cell_angle_gamma                100.249(5)
_cell_formula_units_Z            2
_cell_length_a                   13.9970(7)
_cell_length_b                   14.0852(9)
_cell_length_c                   19.0755(16)
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.6631
_cell_measurement_theta_min      2.7200
_cell_volume                     3657.8(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.6479
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  KM4CCD
_diffrn_measurement_method       'omega scan'
_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  0.0721
_diffrn_reflns_av_sigmaI/netI    0.0818
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            55488
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.73
_diffrn_standards_number         '1 frame'
_exptl_absorpt_coefficient_mu    0.143
_exptl_absorpt_correction_T_max  0.9858
_exptl_absorpt_correction_T_min  0.9255
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.28cycle4 beta (release 11-11-2005 CrysAlis171 .NET)
(compiled Nov 11 2005,15:50:43)
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.157
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1358
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.256
_refine_diff_density_min         -0.730
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.972
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     811
_refine_ls_number_reflns         12835
_refine_ls_number_restraints     120
_refine_ls_restrained_S_all      0.985
_refine_ls_R_factor_all          0.1289
_refine_ls_R_factor_gt           0.0677
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1350P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1821
_refine_ls_wR_factor_ref         0.2159
_reflns_number_gt                7187
_reflns_number_total             12835
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic900799m_si_001_1.cif
_cod_data_source_block           compound1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4302853