#------------------------------------------------------------------------------
#$Date: 2016-03-21 01:21:50 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178377 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/16/4001611.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_4001611
loop_
_publ_author_name
'Sykora, Richard E.'
'Deakin, Laura'
'Mar, Arthur'
'Skanthakumar, S.'
'Soderholm, L.'
'Albrecht-Schmitt, Thomas E.'
_publ_section_title
;
 Isolation of Intermediate-Valent Ce(III)/Ce(IV) Hydrolysis Products in
 the Preparation of Cerium Iodates:  Electronic and Structural
 Aspects of Ce2(IO3)6(OHx) (x≈ 0 and 0.44)
;
_journal_issue                   7
_journal_name_full               'Chemistry of Materials'
_journal_page_first              1343
_journal_paper_doi               10.1021/cm035147e
_journal_volume                  16
_journal_year                    2004
_chemical_formula_sum            'Ce2 I6 O19'
_chemical_formula_weight         1345.64
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.8297(4)
_cell_length_b                   16.6725(9)
_cell_length_c                   14.2487(8)
_cell_measurement_reflns_used    all
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      1.88
_cell_volume                     1622.47(16)
_computing_cell_refinement       'SMART, SAINT'
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXP-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXCIF-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  '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  0.0302
_diffrn_reflns_av_sigmaI/netI    0.0193
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15711
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.88
_diffrn_standards_interval_count na
_diffrn_standards_interval_time  na
_diffrn_standards_number         na
_exptl_absorpt_coefficient_mu    17.060
_exptl_absorpt_correction_T_max  '0.816417 ratio of min/max'
_exptl_absorpt_correction_T_min  '0.816417 ratio of min/max'
_exptl_absorpt_correction_type   'analytical, multiscan (SADABS)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    5.509
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2344
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.010
_refine_diff_density_max         1.070
_refine_diff_density_min         -0.963
_refine_diff_density_rms         0.198
_refine_ls_extinction_coef       0.00046(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.180
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     131
_refine_ls_number_reflns         2074
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.180
_refine_ls_R_factor_all          0.0174
_refine_ls_R_factor_gt           0.0160
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0134P)²+3.7951P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0375
_refine_ls_wR_factor_ref         0.0380
_reflns_number_gt                1985
_reflns_number_total             2074
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm035147esi20040205_090253.cif
_cod_data_source_block           facefinal
_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 
;
_cod_original_sg_symbol_H-M      Pmna
_cod_database_code               4001611
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'
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
Ce1 Ce 0.20511(3) 0.368442(11) 0.934308(13) 0.00823(6) Uani 1 1 d .
I1 I 0.17302(3) 0.595447(12) 0.854173(15) 0.00907(6) Uani 1 1 d .
I2 I 0.72414(3) 0.463394(12) 0.864872(15) 0.00846(6) Uani 1 1 d .
I3 I 0.41621(4) 0.2500 1.12847(2) 0.00963(7) Uani 1 2 d S
I4 I 0.22015(4) 0.2500 0.69965(2) 0.00822(7) Uani 1 2 d S
O1 O 0.0869(4) 0.49072(14) 0.85032(18) 0.0121(5) Uani 1 1 d .
O2 O 0.1066(4) 0.61558(16) 0.73409(17) 0.0150(5) Uani 1 1 d .
O3 O -0.0306(4) 0.63944(15) 0.91367(19) 0.0153(5) Uani 1 1 d .
O4 O 0.4691(4) 0.43479(15) 0.86677(18) 0.0135(5) Uani 1 1 d .
O5 O 0.7383(4) 0.50922(16) 0.97896(18) 0.0144(5) Uani 1 1 d .
O6 O 0.8405(4) 0.37039(14) 0.90266(18) 0.0109(5) Uani 1 1 d .
O7 O 0.4378(4) 0.33279(14) 1.04560(17) 0.0123(5) Uani 1 1 d .
O8 O 0.6679(5) 0.2500 1.1668(3) 0.0156(7) Uani 1 2 d S
O9 O 0.1625(4) 0.33441(15) 0.77698(18) 0.0118(5) Uani 1 1 d .
O10 O -0.0103(5) 0.2500 0.6390(2) 0.0131(7) Uani 1 2 d S
O11 O 0.1304(5) 0.2500 0.9487(2) 0.0105(7) Uani 1 2 d S
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
Ce Ce -0.2486 2.6331 '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
O11 Ce1 O7 81.69(11) . .
O11 Ce1 O4 133.88(11) . .
O7 Ce1 O4 82.74(9) . .
O11 Ce1 O9 80.25(11) . .
O7 Ce1 O9 132.84(9) . .
O4 Ce1 O9 79.31(9) . .
O11 Ce1 O5 143.31(12) . 5_667
O7 Ce1 O5 75.96(9) . 5_667
O4 Ce1 O5 71.69(9) . 5_667
O9 Ce1 O5 135.85(9) . 5_667
O11 Ce1 O3 75.01(11) . 5_567
O7 Ce1 O3 73.64(9) . 5_567
O4 Ce1 O3 139.55(9) . 5_567
O9 Ce1 O3 140.22(9) . 5_567
O5 Ce1 O3 70.99(9) 5_667 5_567
O11 Ce1 O1 138.90(11) . .
O7 Ce1 O1 139.22(8) . .
O4 Ce1 O1 70.37(9) . .
O9 Ce1 O1 72.39(8) . .
O5 Ce1 O1 66.91(9) 5_667 .
O3 Ce1 O1 107.87(8) 5_567 .
O11 Ce1 O6 77.59(11) . 1_455
O7 Ce1 O6 142.96(8) . 1_455
O4 Ce1 O6 133.12(8) . 1_455
O9 Ce1 O6 73.07(9) . 1_455
O5 Ce1 O6 103.75(8) 5_667 1_455
O3 Ce1 O6 71.52(9) 5_567 1_455
O1 Ce1 O6 65.55(8) . 1_455
O11 Ce1 O10 63.66(10) . 6_657
O7 Ce1 O10 67.72(9) . 6_657
O4 Ce1 O10 70.25(8) . 6_657
O9 Ce1 O10 65.20(9) . 6_657
O5 Ce1 O10 129.68(9) 5_667 6_657
O3 Ce1 O10 126.09(8) 5_567 6_657
O1 Ce1 O10 125.98(8) . 6_657
O6 Ce1 O10 126.27(8) 1_455 6_657
O11 Ce1 Ce1 15.57(9) . 7_565
O7 Ce1 Ce1 75.17(6) . 7_565
O4 Ce1 Ce1 118.42(6) . 7_565
O9 Ce1 Ce1 75.91(6) . 7_565
O5 Ce1 Ce1 147.59(6) 5_667 7_565
O3 Ce1 Ce1 86.96(6) 5_567 7_565
O1 Ce1 Ce1 144.69(6) . 7_565
O6 Ce1 Ce1 90.73(5) 1_455 7_565
O10 Ce1 Ce1 48.17(5) 6_657 7_565
O3 I1 O2 100.27(12) . .
O3 I1 O1 98.89(12) . .
O2 I1 O1 93.89(12) . .
O5 I2 O4 98.66(12) . .
O5 I2 O6 94.07(12) . .
O4 I2 O6 101.02(11) . .
O8 I3 O7 96.84(12) . .
O8 I3 O7 96.84(12) . 7_565
O7 I3 O7 98.47(16) . 7_565
O10 I4 O9 95.81(11) . .
O10 I4 O9 95.81(11) . 7_565
O9 I4 O9 100.51(16) . 7_565
I1 O1 Ce1 130.96(12) . .
I1 O3 Ce1 140.19(14) . 5_567
I2 O4 Ce1 151.66(14) . .
I2 O5 Ce1 146.05(14) . 5_667
I2 O6 Ce1 119.48(11) . 1_655
I3 O7 Ce1 125.51(12) . .
I4 O9 Ce1 137.68(13) . .
I4 O10 Ce1 138.17(4) . 4_456
I4 O10 Ce1 138.17(4) . 6_557
Ce1 O10 Ce1 83.66(9) 4_456 6_557
Ce1 O11 Ce1 148.86(18) . 7_565
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ce1 O11 2.0500(10) .
Ce1 O7 2.323(2) .
Ce1 O4 2.324(2) .
Ce1 O9 2.331(3) .
Ce1 O5 2.416(3) 5_667
Ce1 O3 2.476(3) 5_567
Ce1 O1 2.498(2) .
Ce1 O6 2.531(2) 1_455
Ce1 O10 2.961(3) 6_657
Ce1 Ce1 3.9494(4) 7_565
I1 O3 1.786(2) .
I1 O2 1.802(2) .
I1 O1 1.843(2) .
I2 O5 1.799(3) .
I2 O4 1.806(2) .
I2 O6 1.824(2) .
I3 O8 1.803(4) .
I3 O7 1.822(2) .
I3 O7 1.822(2) 7_565
I4 O10 1.796(4) .
I4 O9 1.830(2) .
I4 O9 1.830(2) 7_565
O3 Ce1 2.476(3) 5_567
O5 Ce1 2.416(3) 5_667
O6 Ce1 2.531(2) 1_655
O10 Ce1 2.961(3) 4_456
O10 Ce1 2.961(3) 6_557
O11 Ce1 2.0500(9) 7_565
