#------------------------------------------------------------------------------
#$Date: 2016-03-21 00:21:50 +0100 (lun 21 de mar de 2016) $
#$Revision: 178377 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/01/4000173.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_4000173
loop_
_publ_author_name
'Sykora, Richard E.'
'Ok, Kang Min'
'Halasyamani, P. Shiv'
'Wells, Daniel M.'
'Albrecht-Schmitt, T. E.'
_journal_name_full               'Chemistry of Materials'
_journal_year                    2002
_chemical_formula_structural     Cs[(VO)2(IO3)3O2]
_chemical_formula_sum            'Cs I3 O13 V2'
_chemical_formula_weight         823.49
_space_group_IT_number           46
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'I 2 -2a'
_symmetry_space_group_name_H-M   'I m a 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.1810(10)
_cell_length_b                   10.3178(8)
_cell_length_c                   8.0756(7)
_cell_measurement_reflns_used    all
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      28.32
_cell_measurement_theta_min      2.44
_cell_volume                     1181.6(2)
_diffrn_ambient_temperature      193(2)
_diffrn_measurement_device       'Bruker APEX'
_diffrn_measurement_method       '0.3 wide w/ exposures'
_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  0.0348
_diffrn_reflns_av_sigmaI/netI    0.0361
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5659
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         2.44
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count na
_diffrn_standards_interval_time  na
_diffrn_standards_number         na
_exptl_absorpt_coefficient_mu    12.523
_exptl_absorpt_correction_T_max  '0.677889 ratio of min/max'
_exptl_absorpt_correction_T_min  '0.677889 ratio of min/max'
_exptl_absorpt_correction_type   'multiscan (SADABS)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    4.629
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    calcd
_exptl_crystal_description       prism
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.106
_exptl_crystal_size_mid          0.094
_exptl_crystal_size_min          0.086
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.16(8)
_refine_ls_extinction_coef       0.00019(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.313
_refine_ls_goodness_of_fit_obs   1.314
_refine_ls_hydrogen_treatment    na
_refine_ls_matrix_type           full
_refine_ls_number_parameters     95
_refine_ls_number_reflns         1519
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.313
_refine_ls_restrained_S_obs      1.313
_refine_ls_R_factor_all          0.0302
_refine_ls_R_factor_obs          0.0302
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0000P)²+47.2510P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0851
_refine_ls_wR_factor_obs         0.0851
_reflns_number_observed          1518
_reflns_number_total             1519
_reflns_observed_criterion       >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'nm' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+47.2510P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+47.2510P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      Ima2
_cod_database_code               4000173
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x+1/2, -y, z'
'-x+1/2, y, z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'x+1, -y+1/2, z+1/2'
'-x+1, y+1/2, z+1/2'
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
V1 0.0418(12) 0.0088(8) 0.0151(10) 0.0030(8) 0.0175(9) 0.0012(8)
I1 0.0108(3) 0.0124(3) 0.0105(3) -0.0018(2) 0.0001(2) 0.0002(2)
I2 0.0090(4) 0.0079(4) 0.0071(4) 0.0027(3) 0.000 0.000
Cs1 0.0195(4) 0.0167(4) 0.0219(5) 0.0040(4) 0.000 0.000
O1 0.028(4) 0.023(4) 0.008(4) 0.003(3) -0.003(3) 0.008(4)
O2 0.012(3) 0.014(4) 0.020(4) -0.007(3) 0.001(3) 0.001(3)
O3 0.013(3) 0.018(4) 0.017(4) -0.006(3) 0.003(3) -0.008(3)
O4 0.009(5) 0.009(5) 0.022(6) 0.001(4) 0.000 0.000
O5 0.006(3) 0.017(4) 0.017(4) 0.004(3) 0.002(3) -0.004(3)
O6 0.008(3) 0.015(4) 0.021(4) 0.000(3) -0.003(3) 0.001(3)
O7 0.026(6) 0.017(5) 0.004(5) 0.000 0.000 0.003(4)
O8 0.005(5) 0.019(5) 0.012(5) 0.002(4) 0.000 0.000
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
V1 V 0.3713(2) 0.0147(2) -0.3835(3) 0.0219(5) Uani 1 d . .
I1 I 0.50575(4) -0.24451(7) -0.60547(11) 0.0112(2) Uani 1 d . .
I2 I 0.2500 -0.22905(8) -0.14762(9) 0.0080(2) Uani 1 d S .
Cs1 Cs 0.2500 0.38735(10) -0.37153(15) 0.0194(2) Uani 1 d S .
O1 O 0.5198(6) -0.3371(9) -0.4226(10) 0.020(2) Uani 1 d . .
O2 O 0.4015(6) -0.1460(8) -0.5574(10) 0.016(2) Uani 1 d . .
O3 O 0.5998(6) -0.1202(7) -0.5759(11) 0.016(2) Uani 1 d . .
O4 O 0.2500 -0.1680(10) 0.0639(15) 0.013(2) Uani 1 d S .
O5 O 0.3484(5) -0.1292(8) -0.2233(10) 0.0135(15) Uani 1 d . .
O6 O 0.3480(5) 0.1286(7) -0.2517(10) 0.015(2) Uani 1 d . .
O7 O 0.5000 0.0000 -0.3275(13) 0.015(2) Uani 1 d S .
O8 O 0.2500 -0.0114(11) -0.4696(14) 0.012(2) Uani 1 d S .
