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#$Date: 2016-03-25 13:09:59 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179829 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/25/7012566.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_7012566
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 Ga I3 O6 S6'
_chemical_formula_weight         919.19
_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_method           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                   10.9272(13)
_cell_length_b                   10.9272(13)
_cell_length_c                   23.868(4)
_cell_measurement_reflns_used    5000
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      26.0
_cell_measurement_theta_min      2.3
_cell_volume                     2468.1(6)
_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 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.0457
_diffrn_reflns_av_sigmaI/netI    0.0293
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            6431
_diffrn_reflns_theta_full        26.07
_diffrn_reflns_theta_max         26.07
_diffrn_reflns_theta_min         2.32
_exptl_absorpt_coefficient_mu    4.052
_exptl_absorpt_correction_T_max  0.586
_exptl_absorpt_correction_T_min  0.509
_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    1.855
_exptl_crystal_density_meas      1.85
_exptl_crystal_density_method    'flotation method'
_exptl_crystal_description       'block shape'
_exptl_crystal_F_000             1326
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.064
_exptl_crystal_size_min          0.064
_refine_diff_density_max         0.888
_refine_diff_density_min         -0.499
_refine_diff_density_rms         0.126
_refine_ls_extinction_coef       0.0001(2)
_refine_ls_extinction_expression Fc^*^==kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     53
_refine_ls_number_reflns         1085
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0616
_refine_ls_R_factor_gt           0.0291
_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/[σ²(Fo²)+(0.0691P)²+0.0000P] where P==(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0807
_refine_ls_wR_factor_ref         0.1263
_reflns_number_gt                651
_reflns_number_total             1085
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b212140a.txt
_cod_data_source_block           complex2
_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               7012566
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
Ga Ga 0.0000 0.0000 0.0000 0.0505(5) Uani 1 6 d S . .
I1 I 0.3333 0.6667 0.1667 0.0733(4) Uani 1 6 d S . .
I2 I 0.3333 0.6667 -0.08309(4) 0.0573(3) Uani 1 3 d S . .
S1 S 0.08657(17) -0.18292(17) 0.07125(8) 0.0552(5) Uani 1 1 d . . .
O1 O -0.0323(4) -0.1633(4) 0.0462(2) 0.0582(12) Uani 1 1 d . . .
C1 C 0.0731(10) -0.3315(9) 0.0356(4) 0.075(2) Uani 1 1 d . . .
H1A H -0.0229 -0.4076 0.0368 0.11(3) Uiso 1 1 calc R . .
H1B H 0.1332 -0.3606 0.0535 0.10(3) Uiso 1 1 calc R . .
H1C H 0.1018 -0.3068 -0.0026 0.08(2) Uiso 1 1 calc R . .
C2 C 0.0151(10) -0.2650(10) 0.1366(3) 0.074(2) Uani 1 1 d . . .
H2A H -0.0753 -0.3479 0.1307 0.08(3) Uiso 1 1 calc R . .
H2B H 0.0041 -0.2003 0.1604 0.08(2) Uiso 1 1 calc R . .
H2C H 0.0778 -0.2912 0.1541 0.13(4) 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
Ga 0.0363(5) 0.0363(5) 0.0789(12) 0.000 0.000 0.0181(3)
I1 0.0563(5) 0.0563(5) 0.1071(11) 0.000 0.000 0.0282(2)
I2 0.0565(4) 0.0565(4) 0.0589(5) 0.000 0.000 0.02827(19)
S1 0.0426(8) 0.0459(9) 0.0802(11) 0.0012(8) 0.0010(8) 0.0245(7)
O1 0.043(2) 0.045(2) 0.086(3) 0.008(2) 0.000(2) 0.0226(19)
C1 0.091(6) 0.075(5) 0.082(6) 0.000(4) 0.017(5) 0.059(5)
C2 0.082(6) 0.087(6) 0.068(5) -0.006(4) 0.004(4) 0.054(5)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ga Ga 0.2307 1.6083 '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 Ga O1 180.0(5) 11 2 ?
O1 Ga O1 88.2(2) 11 3 ?
O1 Ga O1 91.8(2) 2 3 ?
O1 Ga O1 91.8(2) 11 10 ?
O1 Ga O1 88.2(2) 2 10 ?
O1 Ga O1 88.2(2) 3 10 ?
O1 Ga O1 88.2(2) 11 . ?
O1 Ga O1 91.8(2) 2 . ?
O1 Ga O1 91.8(2) 3 . ?
O1 Ga O1 180.0(3) 10 . ?
O1 Ga O1 91.8(2) 11 12 ?
O1 Ga O1 88.2(2) 2 12 ?
O1 Ga O1 180.0(3) 3 12 ?
O1 Ga O1 91.8(2) 10 12 ?
O1 Ga O1 88.2(2) . 12 ?
O1 S1 C1 104.6(4) . . ?
O1 S1 C2 102.9(3) . . ?
C1 S1 C2 98.3(4) . . ?
S1 O1 Ga 124.1(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
Ga O1 1.974(4) 11 ?
Ga O1 1.974(4) 2 ?
Ga O1 1.974(4) 3 ?
Ga O1 1.974(4) 10 ?
Ga O1 1.974(4) . ?
Ga O1 1.974(4) 12 ?
S1 O1 1.539(5) . ?
S1 C1 1.773(8) . ?
S1 C2 1.774(8) . ?
