Dimethyl sulfoxide solvates of the aluminium(iii), gallium(iii) and indium(iii) ions. A crystallographic, EXAFS and vibrational spectroscopic study
Molla-Abbassi, Alireza; Skripkin, Mikhail; Kritikos, Mikael; Persson, Ingmar; Mink, János; Sandström, Magnus; Dalton Transactions  (2003) 1746–1753; doi:10.1039/b212140a

data_7012565
_publ_section_title
;
 Dimethyl sulfoxide solvates of the aluminium(iii), gallium(iii) and
 indium(iii) ions. A crystallographic, EXAFS and vibrational spectroscopic
 study
;
_journal_coden_ASTM              DTARAF
_journal_issue                   9
_journal_name_full               'Dalton Transactions'
_journal_page_first              1746
_journal_page_last               1753
_journal_paper_doi               10.1039/b212140a
_journal_year                    2003
_chemical_formula_sum            'C12 H36 Al I3 O6 S6'
_chemical_formula_weight         876.45
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2002-11-29
_audit_creation_method           'X-RED, SHELXL-97 '
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   10.7617(11)
_cell_length_b                   10.7617(11)
_cell_length_c                   24.599(3)
_cell_measurement_reflns_used    4115
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      2.3
_cell_volume                     2467.2(5)
_computing_cell_refinement       'IPDS Software, Stoe & Cie (1997)'
_computing_data_collection       'IPDS Software, by Stoe &Cie (1997)'
_computing_data_reduction        'IPDS Software,  Stoe & Cie (1997)'
_computing_molecular_graphics
'PLATON99 (Spek, 2000), DIAMOND (Brandenburg, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'STOE IPDS'
_diffrn_measurement_method       'Area detector - phi oscillation'
_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  0.1250
_diffrn_reflns_av_sigmaI/netI    0.0676
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            7819
_diffrn_reflns_theta_full        28.06
_diffrn_reflns_theta_max         28.06
_diffrn_reflns_theta_min         2.34
_exptl_absorpt_coefficient_mu    3.279
_exptl_absorpt_correction_T_max  0.670
_exptl_absorpt_correction_T_min  0.534
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
The crystal shape and size were optimized
using equivalent reflections with the program X-Shape.
Absorption  correction was made with the program X-Red
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.770
_exptl_crystal_density_meas      1.80
_exptl_crystal_density_method    'flotation method'
_exptl_crystal_description       'block shape'
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.096
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.660
_refine_diff_density_min         -0.512
_refine_diff_density_rms         0.173
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     46
_refine_ls_number_reflns         1342
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.1004
_refine_ls_R_factor_gt           0.0676
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_weighting_details
'calc w==1/[\s^2^(Fo^2^)+(0.0562P)^2^+4.2867P] where P==(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1181
_refine_ls_wR_factor_ref         0.1310
_reflns_number_gt                885
_reflns_number_total             1342
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b212140a.txt
_cod_data_source_block           complex1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Numerical' changed to 'numerical'
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_original_sg_symbol_H-M      R-3
_cod_database_code               7012565