#------------------------------------------------------------------------------
#$Date: 2016-03-21 00:21:50 +0100 (lun 21 de mar de 2016) $
#$Revision: 178377 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/01/4000171.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_4000171
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     NH4[(VO)2(IO3)3O2]
_chemical_formula_sum            'H0 I3 N O13 V2'
_chemical_formula_weight         704.59
_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                   14.099(2)
_cell_length_b                   10.2138(13)
_cell_length_c                   8.0510(10)
_cell_measurement_reflns_used    all
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      28.33
_cell_measurement_theta_min      2.46
_cell_volume                     1159.4(3)
_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  0.0404
_diffrn_reflns_av_sigmaI/netI    0.0446
_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            3328
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         2.46
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count na
_diffrn_standards_interval_time  na
_diffrn_standards_number         na
_exptl_absorpt_coefficient_mu    9.672
_exptl_absorpt_correction_T_max  '0.663349 ratio of min/max'
_exptl_absorpt_correction_T_min  '0.663349 ratio of min/max'
_exptl_absorpt_correction_type   'multiscan (SADABS)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    4.037
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.072
_exptl_crystal_size_min          0.034
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.46(9)
_refine_ls_extinction_coef       0.00252(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.167
_refine_ls_goodness_of_fit_obs   1.170
_refine_ls_hydrogen_treatment    'not located'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     95
_refine_ls_number_reflns         1152
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.167
_refine_ls_restrained_S_obs      1.169
_refine_ls_R_factor_all          0.0355
_refine_ls_R_factor_obs          0.0353
_refine_ls_shift/esd_max         -0.904
_refine_ls_shift/esd_mean        0.018
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0000P)²+45.4962P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0823
_refine_ls_wR_factor_obs         0.0822
_reflns_number_observed          1143
_reflns_number_total             1152
_reflns_observed_criterion       >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+45.4962P] 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^+45.4962P] 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               4000171
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 0.0333(13) 0.0077(9) 0.0188(11) 0.0013(8) 0.0180(8) -0.0002(9)
I1 0.0097(3) 0.0114(3) 0.0116(3) -0.0035(3) 0.0006(3) 0.0001(3)
I2 0.0095(4) 0.0081(4) 0.0087(4) 0.0016(4) 0.000 0.000
N1 0.027(8) 0.014(7) 0.055(12) 0.007(10) 0.000 0.000
O1 0.030(5) 0.014(4) 0.014(4) 0.006(4) 0.004(4) 0.000(4)
O7 0.019(6) 0.025(6) 0.000(6) 0.000 0.000 -0.008(5)
O4 0.016(6) 0.013(5) 0.005(5) -0.004(5) 0.000 0.000
O5 0.014(4) 0.013(4) 0.015(4) 0.004(3) 0.000(4) -0.010(4)
O6 0.015(4) 0.017(4) 0.020(4) -0.003(3) 0.002(4) 0.004(4)
O8 0.014(6) 0.012(5) 0.011(5) 0.005(5) 0.000 0.000
O3 0.016(4) 0.009(3) 0.019(4) -0.005(3) -0.002(4) -0.004(3)
O2 0.013(4) 0.012(4) 0.023(5) -0.003(3) 0.010(4) 0.003(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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
V1 V 0.3714(2) 0.0157(2) -0.2215(4) 0.0199(6) Uani 1 d . .
I1 I 0.50771(4) -0.24561(7) -0.4466(2) 0.0109(2) Uani 1 d . .
I2 I 0.2500 -0.22452(8) 0.02342(8) 0.0088(2) Uani 1 d S .
N1 N 0.2500 0.3934(15) -0.1886(32) 0.032(4) Uani 1 d S .
O1 O 0.5304(8) -0.3389(8) -0.2621(12) 0.019(2) Uani 1 d . .
O7 O 0.5000 0.0000 -0.1643(14) 0.015(3) Uani 1 d S .
O4 O 0.2500 -0.1592(11) 0.2305(15) 0.011(2) Uani 1 d S .
O5 O 0.3485(7) -0.1256(8) -0.0563(11) 0.014(2) Uani 1 d . .
O6 O 0.3466(7) 0.1365(8) -0.0986(11) 0.017(2) Uani 1 d . .
O8 O 0.2500 -0.0128(11) -0.3088(17) 0.013(2) Uani 1 d S .
O3 O 0.5976(6) -0.1156(7) -0.4207(11) 0.015(2) Uani 1 d . .
O2 O 0.4029(7) -0.1527(8) -0.3884(11) 0.016(2) Uani 1 d . .
