#------------------------------------------------------------------------------
#$Date: 2016-02-16 18:55:33 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176466 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/29/8102946.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_8102946
loop_
_publ_author_name
'Phanon, D.'
'Gautier-Luneau, I.'
_publ_section_title
;
Crystal structure of indium triiodate trihydrate, In[IO₃]₃ · 
3H₂O
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              249
_journal_page_last               250
_journal_volume                  221
_journal_year                    2006
_chemical_formula_structural     'In[IO3]3 &#x00B7; 3H2O'
_chemical_formula_sum            'H6 I3 In O12'
_chemical_formula_weight         693.52
_chemical_name_systematic
;
 indium triiodate trihydrate
;
_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                94.01(2)
_cell_angle_beta                 107.75(1)
_cell_angle_gamma                93.59(1)
_cell_formula_units_Z            2
_cell_length_a                   6.862(1)
_cell_length_b                   7.282(2)
_cell_length_c                   11.137(3)
_cell_measurement_temperature    293(1)
_cell_volume                     526.6(2)
_computing_molecular_graphics    GRETEP
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56085
_diffrn_reflns_av_R_equivalents  0.0554
_diffrn_reflns_av_sigmaI/netI    0.0344
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            14815
_diffrn_reflns_theta_full        21.39
_diffrn_reflns_theta_max         21.39
_diffrn_reflns_theta_min         3.17
_exptl_absorpt_coefficient_mu    5.87
_exptl_absorpt_correction_T_max  0.644
_exptl_absorpt_correction_T_min  0.262
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'Coppens, 1970'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    4.336
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             620
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         3.001
_refine_diff_density_min         -1.938
_refine_diff_density_rms         0.32
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     148
_refine_ls_number_reflns         2415
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0344
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0482P)²+5.2321P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0854
_refine_ls_wR_factor_ref         0.0894
_reflns_number_gt                2158
_reflns_number_total             2415
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            409881.cff
_cod_data_source_block           In(IO3)3_3H2O
_cod_original_cell_volume        526.7(2)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'H6 I3 In1 O12'
_cod_database_code               8102946
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
In1 In 0.5 0 0 0.01359(16) Uani 1 1 d d S . .
In2 In 0.5 0 0.5 0.02034(18) Uani 1 1 f d S . .
I1 I 0.85033(6) -0.05973(6) 0.31775(4) 0.01455(13) Uani 1 2 i d . . .
I2 I 0.97965(6) 0.25716(6) -0.00261(4) 0.01462(13) Uani 1 2 i d . . .
I3 I 0.63141(7) 0.44168(6) 0.17365(4) 0.01627(13) Uani 1 2 i d . . .
O11 O 0.6030(8) -0.0674(8) 0.1962(5) 0.0215(11) Uani 1 2 i d . . .
O12 O 0.7769(8) 0.0409(7) 0.4512(5) 0.0192(10) Uani 1 2 i d . . .
O13 O 0.8340(9) -0.2937(8) 0.3525(5) 0.0252(12) Uani 1 2 i d . . .
O21 O 0.7976(8) 0.0511(7) -0.0211(6) 0.0238(12) Uani 1 2 i d . . .
O22 O 1.0117(10) 0.2310(8) -0.1565(6) 0.0277(12) Uani 1 2 i d . . .
O23 O 0.7958(8) 0.4297(7) -0.0294(6) 0.0222(11) Uani 1 2 i d . . .
O31 O 0.5138(10) 0.4170(8) 0.2956(6) 0.0302(13) Uani 1 2 i d . . .
O32 O 0.4563(8) 0.2732(7) 0.0545(5) 0.0210(11) Uani 1 2 i d . . .
O33 O 0.8463(8) 0.3068(8) 0.2263(6) 0.0255(12) Uani 1 2 i d . . .
O1 O 0.3228(9) 0.0986(10) 0.3202(6) 0.0350(14) Uani 1 2 i d . . .
O2 O 0.4138(12) -0.2718(10) 0.4101(8) 0.0443(18) Uani 1 2 i d . . .
O3 O 0.8224(11) 0.5430(11) 0.5695(7) 0.0442(17) Uani 1 2 i d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
In In -1.2843 0.8542 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.8919 1.1868 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0056 0.0036 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0 0.0 '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
O32 In1 O32 180.0(4) . 2_655 ?
O32 In1 O21 81.8(2) . 2_655 ?
O32 In1 O21 98.2(2) 2_655 2_655 ?
O32 In1 O21 98.2(2) . . ?
O32 In1 O21 81.8(2) 2_655 . ?
O21 In1 O21 180.0(3) 2_655 . ?
O32 In1 O11 92.2(2) . . ?
O32 In1 O11 87.8(2) 2_655 . ?
O21 In1 O11 82.8(2) 2_655 . ?
O21 In1 O11 97.2(2) . . ?
O32 In1 O11 87.8(2) . 2_655 ?
O32 In1 O11 92.2(2) 2_655 2_655 ?
O21 In1 O11 97.2(2) 2_655 2_655 ?
O21 In1 O11 82.8(2) . 2_655 ?
O11 In1 O11 180.0(3) . 2_655 ?
O2 In2 O2 180.00(18) . 2_656 ?
O2 In2 O12 83.7(2) . 2_656 ?
O2 In2 O12 96.3(2) 2_656 2_656 ?
O2 In2 O12 96.3(2) . . ?
O2 In2 O12 83.7(2) 2_656 . ?
O12 In2 O12 180 2_656 . ?
O2 In2 O1 92.7(3) . 2_656 ?
O2 In2 O1 87.3(3) 2_656 2_656 ?
O12 In2 O1 90.5(2) 2_656 2_656 ?
O12 In2 O1 89.5(2) . 2_656 ?
O2 In2 O1 87.3(3) . . ?
O2 In2 O1 92.7(3) 2_656 . ?
O12 In2 O1 89.5(2) 2_656 . ?
O12 In2 O1 90.5(2) . . ?
O1 In2 O1 180.0000(10) 2_656 . ?
O13 I1 O11 97.6(3) . . ?
O13 I1 O12 97.0(3) . . ?
O11 I1 O12 98.4(2) . . ?
O22 I2 O23 99.4(3) . . ?
O22 I2 O21 97.8(3) . . ?
O23 I2 O21 98.1(2) . . ?
O31 I3 O33 101.1(3) . . ?
O31 I3 O32 97.3(3) . . ?
O33 I3 O32 99.4(2) . . ?
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
In1 O32 2.106(5) . ?
In1 O32 2.106(5) 2_655 ?
In1 O21 2.139(5) 2_655 ?
In1 O21 2.139(5) . ?
In1 O11 2.184(6) . ?
In1 O11 2.184(6) 2_655 ?
In2 O2 2.118(7) . ?
In2 O12 2.139(5) . ?
In2 O1 2.198(7) . ?
I1 O13 1.778(6) . ?
I1 O11 1.814(5) . ?
I1 O12 1.831(5) . ?
I2 O22 1.792(6) . ?
I2 O23 1.811(5) . ?
I2 O21 1.849(5) . ?
I3 O31 1.792(6) . ?
I3 O33 1.794(5) . ?
I3 O32 1.823(5) . ?
