#------------------------------------------------------------------------------
#$Date: 2016-03-25 12:09:59 +0100 (vie 25 de mar de 2016) $
#$Revision: 179829 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/25/7012565.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7012565
loop_
_publ_author_name
'Molla-Abbassi, Alireza'
'Skripkin, Mikhail'
'Kritikos, Mikael'
'Persson, Ingmar'
'Mink, János'
'Sandström, Magnus'
_publ_section_title
;
 Dimethyl sulfoxide solvates of the aluminium(iii), gallium(iii) and
 indium(iii) ions. A crystallographic, EXAFS and vibrational
 spectroscopic studyElectronic supplementary information (ESI)
 available: normalized X-ray absorption edges, calculated separate
 contributions of the different scattering paths to the EXAFS
 oscillations for the dimethyl sulfoxide solvated gallium(iii) and
 indium(iii) ions in the solid state and solution; correlation between
 compression ratio (s/h) and bond lengths in [M(dmso)6]3+ complexes;
 correlation between metal--oxygen (M--O) force constants and bond
 lengths in [M(dmso)6]3+ complexes. See
 http://www.rsc.org/suppdata/dt/b2/b212140a/
;
_journal_issue                   9
_journal_name_full               'Dalton Transactions'
_journal_page_first              1746
_journal_paper_doi               10.1039/b212140a
_journal_year                    2003
_chemical_formula_sum            'C12 H36 Al I3 O6 S6'
_chemical_formula_weight         876.45
_chemical_name_systematic
; 
? 
;
_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/[σ²(Fo²)+(0.0562P)²+4.2867P] where P==(Fo²+2Fc²)/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
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Al Al 0.0000 0.0000 0.0000 0.0401(9) Uani 1 6 d S . .
I1 I 0.3333 0.6667 0.1667 0.0630(4) Uani 1 6 d S . .
I2 I 0.3333 0.6667 -0.08326(3) 0.0503(3) Uani 1 3 d S . .
S1 S 0.09229(16) 0.26977(16) 0.06980(7) 0.0466(4) Uani 1 1 d . . .
O1 O -0.0257(5) 0.1315(5) 0.04299(18) 0.0489(10) Uani 1 1 d . . .
C1 C 0.0775(10) 0.4088(8) 0.0370(3) 0.0656(19) Uani 1 1 d . . .
H1A H 0.1146 0.4211 0.0006 0.098 Uiso 1 1 calc R . .
H1B H 0.1315 0.4967 0.0568 0.098 Uiso 1 1 calc R . .
H1C H -0.0215 0.3838 0.0356 0.098 Uiso 1 1 calc R . .
C2 C 0.0136(10) 0.2715(9) 0.1330(3) 0.067(2) Uani 1 1 d . . .
H2A H -0.0835 0.2496 0.1273 0.101 Uiso 1 1 calc R . .
H2B H 0.0676 0.3648 0.1493 0.101 Uiso 1 1 calc R . .
H2C H 0.0143 0.2011 0.1568 0.101 Uiso 1 1 calc R . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Al 0.0324(13) 0.0324(13) 0.056(2) 0.000 0.000 0.0162(6)
I1 0.0513(4) 0.0513(4) 0.0863(8) 0.000 0.000 0.0257(2)
I2 0.0521(3) 0.0521(3) 0.0466(4) 0.000 0.000 0.02605(16)
S1 0.0398(8) 0.0376(8) 0.0600(9) -0.0020(7) -0.0006(7) 0.0176(7)
O1 0.041(2) 0.042(2) 0.065(2) -0.0062(19) 0.0047(19) 0.0222(19)
C1 0.082(5) 0.049(4) 0.064(4) 0.015(3) 0.012(4) 0.032(4)
C2 0.086(6) 0.066(5) 0.045(4) 0.003(3) 0.002(3) 0.035(4)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Al O1 88.1(2) 3 11 ?
O1 Al O1 91.9(2) 3 . ?
O1 Al O1 88.1(2) 11 . ?
O1 Al O1 91.9(2) 3 2 ?
O1 Al O1 180.0(3) 11 2 ?
O1 Al O1 91.9(2) . 2 ?
O1 Al O1 180.0(3) 3 12 ?
O1 Al O1 91.9(2) 11 12 ?
O1 Al O1 88.1(2) . 12 ?
O1 Al O1 88.1(2) 2 12 ?
O1 Al O1 88.1(2) 3 10 ?
O1 Al O1 91.9(2) 11 10 ?
O1 Al O1 180.0(3) . 10 ?
O1 Al O1 88.1(2) 2 10 ?
O1 Al O1 91.9(2) 12 10 ?
O1 S1 C2 102.6(3) . . ?
O1 S1 C1 104.0(3) . . ?
C2 S1 C1 98.4(4) . . ?
S1 O1 Al 127.1(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al O1 1.894(4) 3 ?
Al O1 1.894(4) 11 ?
Al O1 1.894(4) . ?
Al O1 1.894(4) 2 ?
Al O1 1.894(4) 12 ?
Al O1 1.894(4) 10 ?
S1 O1 1.540(5) . ?
S1 C2 1.776(8) . ?
S1 C1 1.776(7) . ?
