#------------------------------------------------------------------------------
#$Date: 2016-03-26 13:46:54 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180235 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/21/7112153.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_7112153
loop_
_publ_author_name
'Teresa Eaton'
'Jian Lin'
'Justin N. Cross'
'Jared T. Stritzinger'
'Thomas E. Albrecht-Schmitt'
_publ_section_title
;
 Th(VO3)2(SeO3) and Ln(VO3)2(IO3) (Ln = Ce, Pr, Nd, Sm, and Eu): unusual
 cases of aliovalent substitution
;
_journal_name_full               Chem.Commun.
_journal_page_first              3668
_journal_paper_doi               10.1039/c4cc00537f
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety         Nd(VO3)2(IO3)
_chemical_formula_sum            'I Nd O9 V2'
_chemical_formula_weight         517.02
_chemical_melting_point          ?
_chemical_name_common            'neodymium vanadate iodate'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           57
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2c 2b'
_symmetry_space_group_name_H-M   'P b c m'
_atom_sites_solution_hydrogens   none
_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                   6.9863(11)
_cell_length_b                   14.422(2)
_cell_length_c                   7.2237(11)
_cell_measurement_reflns_used    1522
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.63
_cell_measurement_theta_min      2.82
_cell_volume                     727.83(19)
_computing_cell_refinement       'smart saint'
_computing_data_collection       smart
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXS-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXCIF-97 (Sheldrick, 2000)'
_computing_structure_refinement  'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'BRUKER apex II'
_diffrn_measurement_method       '0.5 wide w/ exposures'
_diffrn_radiation_monochromator  'Quazar optics'
_diffrn_radiation_source         'Imus microfocused'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_av_sigmaI/netI    0.0178
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            10714
_diffrn_reflns_theta_full        27.63
_diffrn_reflns_theta_max         27.63
_diffrn_reflns_theta_min         2.82
_exptl_absorpt_coefficient_mu    13.807
_exptl_absorpt_correction_T_max  0.946
_exptl_absorpt_correction_T_min  0.920
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   shelxprep
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    4.718
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Columnar
_exptl_crystal_F_000             924
_exptl_crystal_size_max          0.019
_exptl_crystal_size_mid          0.005
_exptl_crystal_size_min          0.004
_refine_diff_density_max         2.019
_refine_diff_density_min         -0.781
_refine_diff_density_rms         0.222
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     71
_refine_ls_number_reflns         913
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.0241
_refine_ls_R_factor_gt           0.0200
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0176P)²+3.5427P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0407
_refine_ls_wR_factor_ref         0.0416
_reflns_number_gt                843
_reflns_number_total             913
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc00537f2.cif
_cod_data_source_block           NdV2I2O9
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'N/A' was changed to '?' - the value
is undefined or not given.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'N/A' 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_cell_volume        727.81(19)
_cod_original_sg_symbol_H-M      Pbcm
_cod_database_code               7112153
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x, y-1/2, 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_calc_flag
_atom_site_refinement_flags
Nd1 Nd 0.85187(4) 0.04691(2) 0.2500 0.00383(9) Uani 1 2 d S
I1 I 1.29850(5) -0.05525(2) 0.2500 0.00468(10) Uani 1 2 d S
V1 V 0.46266(13) -0.2500 0.0000 0.00402(19) Uani 1 2 d S
V2 V 0.81800(13) -0.22794(7) 0.2500 0.0044(2) Uani 1 2 d S
O1 O 1.1744(4) 0.01084(19) 0.0703(4) 0.0057(6) Uani 1 1 d .
O2 O 1.5264(6) -0.0002(3) 0.2500 0.0108(9) Uani 1 2 d S
O3 O 0.3273(4) -0.1583(2) -0.0470(4) 0.0075(6) Uani 1 1 d .
O4 O 0.5294(6) -0.2817(3) -0.2500 0.0065(8) Uani 1 2 d S
O5 O 0.7391(5) -0.2500 0.0000 0.0065(8) Uani 1 2 d S
O6 O 0.9884(6) -0.3060(3) 0.2500 0.0077(8) Uani 1 2 d S
O7 O 0.9193(6) -0.1242(3) 0.2500 0.0064(8) 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'
V V 0.3005 0.5294 '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'
Nd Nd -0.1943 3.0179 '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
O2 Nd1 O6 134.36(14) 1_455 3_755
O2 Nd1 O1 80.33(7) 1_455 5_755
O6 Nd1 O1 109.48(7) 3_755 5_755
O2 Nd1 O1 80.33(7) 1_455 2_755
O6 Nd1 O1 109.48(7) 3_755 2_755
O1 Nd1 O1 139.54(13) 5_755 2_755
O2 Nd1 O3 72.86(11) 1_455 2_655
O6 Nd1 O3 70.46(10) 3_755 2_655
O1 Nd1 O3 136.66(9) 5_755 2_655
O1 Nd1 O3 68.34(9) 2_755 2_655
O2 Nd1 O3 72.86(11) 1_455 5_655
O6 Nd1 O3 70.46(10) 3_755 5_655
O1 Nd1 O3 68.34(9) 5_755 5_655
O1 Nd1 O3 136.66(9) 2_755 5_655
O3 Nd1 O3 71.51(13) 2_655 5_655
O2 Nd1 O7 84.17(14) 1_455 .
O6 Nd1 O7 141.46(13) 3_755 .
O1 Nd1 O7 71.47(7) 5_755 .
O1 Nd1 O7 71.47(7) 2_755 .
O3 Nd1 O7 136.25(8) 2_655 .
O3 Nd1 O7 136.25(8) 5_655 .
O2 Nd1 O1 139.30(9) 1_455 6_556
O6 Nd1 O1 77.18(10) 3_755 6_556
O1 Nd1 O1 117.14(6) 5_755 6_556
O1 Nd1 O1 62.47(10) 2_755 6_556
O3 Nd1 O1 105.27(9) 2_655 6_556
O3 Nd1 O1 146.64(9) 5_655 6_556
O7 Nd1 O1 69.40(10) . 6_556
O2 Nd1 O1 139.30(9) 1_455 .
O6 Nd1 O1 77.18(10) 3_755 .
O1 Nd1 O1 62.47(10) 5_755 .
O1 Nd1 O1 117.14(6) 2_755 .
O3 Nd1 O1 146.64(9) 2_655 .
O3 Nd1 O1 105.27(9) 5_655 .
O7 Nd1 O1 69.40(10) . .
O1 Nd1 O1 58.60(12) 6_556 .
O2 Nd1 I1 138.10(11) 1_455 .
O6 Nd1 I1 87.54(10) 3_755 .
O1 Nd1 I1 85.59(6) 5_755 .
O1 Nd1 I1 85.59(6) 2_755 .
O3 Nd1 I1 136.41(6) 2_655 .
O3 Nd1 I1 136.41(6) 5_655 .
O7 Nd1 I1 53.93(9) . .
O1 Nd1 I1 31.56(6) 6_556 .
O1 Nd1 I1 31.56(6) . .
O2 I1 O1 101.04(13) . .
O2 I1 O1 101.04(13) . 6_556
O1 I1 O1 90.41(17) . 6_556
O2 I1 Nd1 128.21(14) . .
O1 I1 Nd1 49.37(9) . .
O1 I1 Nd1 49.37(9) 6_556 .
O3 V1 O3 110.6(2) . 4_545
O3 V1 O4 98.13(15) . 7_556
O3 V1 O4 97.78(14) 4_545 7_556
O3 V1 O4 97.78(14) . .
O3 V1 O4 98.13(15) 4_545 .
O4 V1 O4 151.9(2) 7_556 .
O3 V1 O5 124.72(10) . .
O3 V1 O5 124.72(10) 4_545 .
O4 V1 O5 75.94(12) 7_556 .
O4 V1 O5 75.94(12) . .
O3 V1 V2 114.86(10) . 7
O3 V1 V2 119.72(10) 4_545 7
O4 V1 V2 112.29(12) 7_556 7
O4 V1 V2 39.62(12) . 7
O5 V1 V2 36.452(16) . 7
O3 V1 V2 119.72(10) . .
O3 V1 V2 114.86(10) 4_545 .
O4 V1 V2 39.62(12) 7_556 .
O4 V1 V2 112.29(12) . .
O5 V1 V2 36.452(16) . .
V2 V1 V2 72.90(3) 7 .
O6 V2 O7 108.1(2) . .
O6 V2 O5 95.46(10) . .
O7 V2 O5 105.86(6) . .
O6 V2 O5 95.46(10) . 6_556
O7 V2 O5 105.86(6) . 6_556
O5 V2 O5 141.18(19) . 6_556
O6 V2 O4 140.55(18) . 7_556
O7 V2 O4 111.38(18) . 7_556
O5 V2 O4 73.99(11) . 7_556
O5 V2 O4 73.99(11) 6_556 7_556
O6 V2 V1 120.92(11) . .
O7 V2 V1 115.92(11) . .
O5 V2 V1 36.82(11) . .
O5 V2 V1 107.65(11) 6_556 .
O4 V2 V1 37.31(3) 7_556 .
O6 V2 V1 120.92(11) . 6_556
O7 V2 V1 115.92(11) . 6_556
O5 V2 V1 107.65(11) . 6_556
O5 V2 V1 36.82(11) 6_556 6_556
O4 V2 V1 37.31(3) 7_556 6_556
V1 V2 V1 71.63(3) . 6_556
I1 O1 Nd1 121.68(13) . 5_755
I1 O1 Nd1 99.08(12) . .
Nd1 O1 Nd1 117.53(10) 5_755 .
I1 O2 Nd1 170.1(2) . 1_655
V1 O3 Nd1 155.96(16) . 5_655
V1 O4 V1 140.2(2) . 6
V1 O4 V2 103.07(12) . 7
V1 O4 V2 103.07(12) 6 7
V2 O5 V2 146.5(2) . 7
V2 O5 V1 106.73(11) . .
V2 O5 V1 106.73(11) 7 .
V2 O6 Nd1 161.1(2) . 3_745
V2 O7 Nd1 143.9(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Nd1 O2 2.373(4) 1_455
Nd1 O6 2.397(4) 3_755
Nd1 O1 2.466(3) 5_755
Nd1 O1 2.466(3) 2_755
Nd1 O3 2.509(3) 2_655
Nd1 O3 2.509(3) 5_655
Nd1 O7 2.512(4) .
Nd1 O1 2.652(3) 6_556
Nd1 O1 2.652(3) .
Nd1 I1 3.4506(7) .
I1 O2 1.779(4) .
I1 O1 1.829(3) .
I1 O1 1.829(3) 6_556
V1 O3 1.661(3) .
V1 O3 1.661(3) 4_545
V1 O4 1.9203(14) 7_556
V1 O4 1.9203(14) .
V1 O5 1.931(4) .
V1 V2 3.0863(11) 7
V1 V2 3.0863(11) .
V2 O6 1.638(4) .
V2 O7 1.655(4) .
V2 O5 1.9148(11) .
V2 O5 1.9148(11) 6_556
V2 O4 2.021(4) 7_556
V2 V1 3.0863(11) 6_556
O1 Nd1 2.466(3) 5_755
O2 Nd1 2.373(4) 1_655
O3 Nd1 2.509(3) 5_655
O4 V1 1.9203(14) 6
O4 V2 2.021(4) 7
O5 V2 1.9148(11) 7
O6 Nd1 2.397(4) 3_745
