#------------------------------------------------------------------------------
#$Date: 2016-03-23 23:40:49 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179511 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/08/4340897.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_4340897
loop_
_publ_author_name
'Lin, Jian'
'Diefenbach, Kariem'
'Fu, Jingcheng'
'Cross, Justin N.'
'Clark, Ronald J.'
'Albrecht-Schmitt, Thomas E'
_publ_section_title
;
 LnV3Te3O15(OH)3·nH2O (Ln = Ce, Pr, Nd, Sm, Eu, Gd; n = 1-2): A New
 Series of Semiconductors with Mixed-Valent Tellurium (IV,VI) Oxoanions.
;
_journal_issue                   17
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9058
_journal_page_last               9064
_journal_paper_doi               10.1021/ic501068e
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         NdTe3V3O15(OH)3(H2O)
_chemical_formula_sum            'Nd O19 Te3 V3'
_chemical_formula_weight         983.86
_chemical_melting_point          ?
_chemical_name_common            'neodymium tellurium vanadate'
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      hexagonal
_space_group_IT_number           194
_space_group_name_Hall           '-P 6c 2c'
_space_group_name_H-M_alt        'P 63/m m c'
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            4
_cell_length_a                   12.1075(14)
_cell_length_b                   12.1075(14)
_cell_length_c                   12.4572(15)
_cell_measurement_reflns_used    1234
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.368
_cell_measurement_theta_min      1.942
_cell_volume                     1581.5(3)
_computing_cell_refinement       'smart saint'
_computing_data_collection       smart
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXP-2013 (Sheldrick, 2013)'
_computing_publication_material  'SHELXCIF-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXT-2013 (Sheldrick, 2013)'
_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  MoKα
_diffrn_measurement_method       '0.5 wide w/ exposures'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_av_unetI/netI     0.0083
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            16707
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.368
_diffrn_reflns_theta_min         1.942
_diffrn_source                   'Imus microfocused'
_exptl_absorpt_coefficient_mu    10.471
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SHELTXPREP
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    4.132
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             1748
_exptl_crystal_size_max          0.023
_exptl_crystal_size_mid          0.013
_exptl_crystal_size_min          0.013
_exptl_transmission_factor_max   0.873
_exptl_transmission_factor_min   0.849
_refine_diff_density_max         3.289
_refine_diff_density_min         -0.861
_refine_diff_density_rms         0.254
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.226
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     69
_refine_ls_number_reflns         650
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      1.224
_refine_ls_R_factor_all          0.0285
_refine_ls_R_factor_gt           0.0280
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0460P)²+22.9025P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0895
_refine_ls_wR_factor_ref         0.0899
_reflns_Friedel_coverage         0.000
_reflns_number_gt                632
_reflns_number_total             650
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic501068e_si_002.cif
_cod_data_source_block           Nd
_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 

 Adding full bibliography for 4340895--4340900.cif.

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        1581.5(4)
_cod_database_code               4340897
#BEGIN Tags that were not found in dictionaries:
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   N/A
_shelx_estimated_absorpt_t_max   N/A
_shelxl_version_number           2013-4
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'-y, -x, -z+1/2'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -z-1/2'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'y, x, z-1/2'
'x-y, -y, z-1/2'
'-x, -x+y, 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Nd1 Nd -0.3333 0.3333 0.09327(6) 0.0048(2) Uani 1 6 d S TU P
Te1 Te -0.39516(10) 0.03257(10) 0.2500 0.0073(3) Uani 0.5 2 d S TU P
Te2 Te -0.5000 0.0000 0.5000 0.0048(2) Uani 1 4 d S TU P
V1 V -0.16150(8) 0.16150(8) 0.50373(18) 0.0248(5) Uani 1 2 d S TU P
O1 O -0.5296(3) -0.0592(5) 0.3525(5) 0.0090(11) Uani 1 2 d S TU P
O2 O -0.3320(4) 0.1272(4) 0.4597(3) 0.0114(9) Uani 1 1 d . U .
O3 O -0.4075(4) 0.1849(8) 0.2500 0.0157(19) Uani 1 4 d S TU P
O4 O -0.3333 0.3333 -0.1083(9) 0.016(2) Uani 1 6 d S TU P
O5 O -0.2166(9) 0.0015(10) 0.4593(9) 0.027(2) Uani 0.5 1 d . U P
O6A O -0.1599(10) 0.1599(10) 0.6265(17) 0.051(6) Uani 0.5 2 d S TU P
O6B O -0.1932(10) 0.1932(10) 0.6470(16) 0.039(4) Uani 0.5 2 d S TU P
O7 O -0.1301(9) 0.1301(9) 0.3542(17) 0.047(4) Uani 0.5 2 d S TU P
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'
Te Te -0.5308 1.6751 '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
O3 Nd1 O3 65.3(3) . 2_565
O3 Nd1 O3 65.3(3) . 3_455
O3 Nd1 O3 65.3(3) 2_565 3_455
O3 Nd1 O4 141.45(16) . .
O3 Nd1 O4 141.45(16) 2_565 .
O3 Nd1 O4 141.45(16) 3_455 .
O3 Nd1 O2 71.29(17) . 16_556
O3 Nd1 O2 101.30(10) 2_565 16_556
O3 Nd1 O2 136.31(15) 3_455 16_556
O4 Nd1 O2 75.23(10) . 16_556
O3 Nd1 O2 101.30(10) . 10
O3 Nd1 O2 71.29(17) 2_565 10
O3 Nd1 O2 136.31(15) 3_455 10
O4 Nd1 O2 75.23(10) . 10
O2 Nd1 O2 57.20(17) 16_556 10
O3 Nd1 O2 71.29(17) . 11_455
O3 Nd1 O2 136.31(15) 2_565 11_455
O3 Nd1 O2 101.30(10) 3_455 11_455
O4 Nd1 O2 75.23(10) . 11_455
O2 Nd1 O2 58.45(17) 16_556 11_455
O2 Nd1 O2 113.73(8) 10 11_455
O3 Nd1 O2 136.31(15) . 17_566
O3 Nd1 O2 71.29(17) 2_565 17_566
O3 Nd1 O2 101.30(10) 3_455 17_566
O4 Nd1 O2 75.23(10) . 17_566
O2 Nd1 O2 113.73(8) 16_556 17_566
O2 Nd1 O2 58.45(17) 10 17_566
O2 Nd1 O2 150.4(2) 11_455 17_566
O3 Nd1 O2 101.30(10) . 18_456
O3 Nd1 O2 136.31(15) 2_565 18_456
O3 Nd1 O2 71.29(17) 3_455 18_456
O4 Nd1 O2 75.23(10) . 18_456
O2 Nd1 O2 113.73(8) 16_556 18_456
O2 Nd1 O2 150.4(2) 10 18_456
O2 Nd1 O2 57.20(17) 11_455 18_456
O2 Nd1 O2 113.73(8) 17_566 18_456
O3 Nd1 O2 136.31(15) . 12_565
O3 Nd1 O2 101.30(10) 2_565 12_565
O3 Nd1 O2 71.29(17) 3_455 12_565
O4 Nd1 O2 75.23(10) . 12_565
O2 Nd1 O2 150.4(2) 16_556 12_565
O2 Nd1 O2 113.73(8) 10 12_565
O2 Nd1 O2 113.73(8) 11_455 12_565
O2 Nd1 O2 57.20(17) 17_566 12_565
O2 Nd1 O2 58.44(17) 18_456 12_565
O3 Nd1 Nd1 38.55(16) . 16_556
O3 Nd1 Nd1 38.55(16) 2_565 16_556
O3 Nd1 Nd1 38.55(16) 3_455 16_556
O4 Nd1 Nd1 180.0 . 16_556
O2 Nd1 Nd1 104.78(10) 16_556 16_556
O2 Nd1 Nd1 104.78(10) 10 16_556
O2 Nd1 Nd1 104.77(10) 11_455 16_556
O2 Nd1 Nd1 104.77(10) 17_566 16_556
O2 Nd1 Nd1 104.77(10) 18_456 16_556
O2 Nd1 Nd1 104.77(10) 12_565 16_556
O3 Te1 O1 96.00(18) . .
O3 Te1 O1 96.00(18) . 16_556
O1 Te1 O1 83.1(3) . 16_556
O3 Te1 Te1 56.13(15) . 20_455
O1 Te1 Te1 56.16(10) . 20_455
O1 Te1 Te1 56.16(10) 16_556 20_455
O2 Te2 O2 180.0 13_456 .
O2 Te2 O2 96.8(3) 13_456 20_455
O2 Te2 O2 83.2(3) . 20_455
O2 Te2 O2 83.2(3) 13_456 8_556
O2 Te2 O2 96.8(3) . 8_556
O2 Te2 O2 180.0 20_455 8_556
O2 Te2 O1 91.45(19) 13_456 .
O2 Te2 O1 88.55(19) . .
O2 Te2 O1 88.55(19) 20_455 .
O2 Te2 O1 91.45(19) 8_556 .
O2 Te2 O1 88.55(19) 13_456 13_456
O2 Te2 O1 91.45(19) . 13_456
O2 Te2 O1 91.45(19) 20_455 13_456
O2 Te2 O1 88.55(19) 8_556 13_456
O1 Te2 O1 180.00(10) . 13_456
O6A V1 O5 107.2(7) . .
O6A V1 O5 107.2(7) . 19
O5 V1 O5 93.2(6) . 19
O6A V1 O5 74.4(6) . 14_556
O5 V1 O5 103.6(6) . 14_556
O5 V1 O5 32.8(7) 19 14_556
O6A V1 O5 74.4(6) . 8_556
O5 V1 O5 32.8(7) . 8_556
O5 V1 O5 103.6(6) 19 8_556
O5 V1 O5 95.5(6) 14_556 8_556
O6A V1 O6B 21.7(8) . .
O5 V1 O6B 120.2(5) . .
O5 V1 O6B 120.2(5) 19 .
O5 V1 O6B 88.7(5) 14_556 .
O5 V1 O6B 88.7(5) 8_556 .
O6A V1 O2 107.1(6) . .
O5 V1 O2 84.4(3) . .
O5 V1 O2 144.8(4) 19 .
O5 V1 O2 171.2(3) 14_556 .
O5 V1 O2 93.2(3) 8_556 .
O6B V1 O2 90.4(5) . .
O6A V1 O2 107.1(6) . 19
O5 V1 O2 144.8(4) . 19
O5 V1 O2 84.4(3) 19 19
O5 V1 O2 93.2(3) 14_556 19
O5 V1 O2 171.2(3) 8_556 19
O6B V1 O2 90.4(5) . 19
O2 V1 O2 78.1(3) . 19
O6A V1 O7 159.3(10) . .
O5 V1 O7 60.3(5) . .
O5 V1 O7 60.3(5) 19 .
O5 V1 O7 92.0(6) 14_556 .
O5 V1 O7 92.0(6) 8_556 .
O6B V1 O7 179.0(8) . .
O2 V1 O7 88.8(5) . .
O2 V1 O7 88.8(5) 19 .
Te1 O1 Te1 67.7(2) 20_455 .
Te1 O1 Te2 117.9(2) 20_455 .
Te1 O1 Te2 117.9(2) . .
Te2 O2 V1 132.9(2) . .
Te2 O2 Nd1 109.12(18) . 16_556
V1 O2 Nd1 112.26(18) . 16_556
Te1 O3 Te1 67.7(3) 20_455 .
Te1 O3 Nd1 121.17(6) 20_455 16_556
Te1 O3 Nd1 121.17(6) . 16_556
Te1 O3 Nd1 121.17(6) 20_455 .
Te1 O3 Nd1 121.17(6) . .
Nd1 O3 Nd1 102.9(3) 16_556 .
O5 O5 V1 73.8(12) 8_556 .
O5 O5 V1 73.4(12) 8_556 15_556
V1 O5 V1 141.6(6) . 15_556
O6B O6A V1 109(3) . .
O6A O6B V1 49(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Nd1 O3 2.497(6) .
Nd1 O3 2.497(6) 2_565
Nd1 O3 2.497(6) 3_455
Nd1 O4 2.511(11) .
Nd1 O2 2.589(4) 16_556
Nd1 O2 2.589(4) 10
Nd1 O2 2.590(4) 11_455
Nd1 O2 2.590(4) 17_566
Nd1 O2 2.590(4) 18_456
Nd1 O2 2.590(4) 12_565
Nd1 Nd1 3.9049(15) 16_556
Te1 O3 1.924(7) .
Te1 O1 1.925(5) .
Te1 O1 1.925(5) 16_556
Te1 Te1 2.144(2) 20_455
Te2 O2 1.905(4) 13_456
Te2 O2 1.905(4) .
Te2 O2 1.905(4) 20_455
Te2 O2 1.905(4) 8_556
Te2 O1 1.939(6) .
Te2 O1 1.939(6) 13_456
V1 O6A 1.53(2) .
V1 O5 1.792(11) .
V1 O5 1.792(11) 19
V1 O5 1.795(11) 14_556
V1 O5 1.795(11) 8_556
V1 O6B 1.90(2) .
V1 O2 1.969(4) .
V1 O2 1.969(4) 19
V1 O7 1.98(2) .
O1 Te1 1.925(5) 20_455
O2 Nd1 2.590(4) 16_556
O3 Te1 1.924(7) 20_455
O3 Nd1 2.497(6) 16_556
O5 O5 1.01(2) 8_556
O5 V1 1.795(11) 15_556
O6A O6B 0.74(3) .
