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.
Lin, Jian; Diefenbach, Kariem; Fu, Jingcheng; Cross, Justin N.; Clark, Ronald J.; Albrecht-Schmitt, Thomas E; Inorganic chemistry 53 (2014) 9058–9064; doi:10.1021/ic501068e

data_4340896
_publ_section_title
;
 LnV3Te3O15(OH)3&#x00B7;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         PrTe3V3O15(OH)3(H2O)2
_chemical_formula_sum            'O20 Pr Te3 V3'
_chemical_formula_weight         996.53
_chemical_melting_point          ?
_chemical_name_common            'praseodymium 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                   12.1147(9)
_cell_length_b                   12.1147(9)
_cell_length_c                   12.4949(9)
_cell_measurement_reflns_used    1396
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.358
_cell_measurement_theta_min      2.535
_cell_volume                     1588.1(2)
_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      296(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'BRUKER apex II'
_diffrn_measurement_method       '0.5 wide w/ exposures'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0529
_diffrn_reflns_av_unetI/netI     0.0133
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_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            20270
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.358
_diffrn_reflns_theta_min         2.535
_diffrn_source                   'Imus microfocused'
_exptl_absorpt_coefficient_mu    10.233
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SHELTXPREP
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    4.168
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             1776
_exptl_crystal_size_max          0.015
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.010
_exptl_transmission_factor_max   0.903
_exptl_transmission_factor_min   0.884
_refine_diff_density_max         3.577
_refine_diff_density_min         -0.665
_refine_diff_density_rms         0.354
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.139
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     72
_refine_ls_number_reflns         652
_refine_ls_number_restraints     38
_refine_ls_restrained_S_all      1.133
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0396
_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/[\s^2^(Fo^2^)+(0.0584P)^2^+32.8207P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1044
_refine_ls_wR_factor_ref         0.1074
_reflns_Friedel_coverage         0.000
_reflns_number_gt                598
_reflns_number_total             652
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic501068e_si_002.cif
_cod_data_source_block           Pr
_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        1588.1(3)
_cod_database_code               4340896
_shelx_estimated_absorpt_t_min   N/A
_shelx_estimated_absorpt_t_max   N/A
_shelxl_version_number           2013-4
_shelx_res_checksum              32443
_shelx_hkl_checksum              12135