Synthesis and Crystal Structure of NZP-Type Thorium-Zirconium Phosphate
Albina I. Orlova; Valeriy Yu.Volgutov; Germán R. Castro; Santiago García-Granda; Sergei A. Khainakov; José R. García; Inorganic Chemistry 48 (2009) 9046–9047; doi:10.1021/ic9013812

data_4303341
_publ_section_title
;
Synthesis and Crystal Structure of NZP-Type Thorium-Zirconium Phosphate
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9046
_journal_page_last               9047
_journal_paper_doi               10.1021/ic9013812
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'O72 P18 Th1.50 Zr12'
_chemical_formula_sum            'O72 P18 Th1.5 Zr12'
_chemical_formula_weight         3152.16
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           165
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      165
_symmetry_space_group_name_Hall  '-P 3 2"c'
_symmetry_space_group_name_H-M   'P -3 c 1'
_audit_creation_date             2008-06-11T10:53
_audit_creation_method           'from EXP file using GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            1
_cell_length_a                   8.7311(4)
_cell_length_b                   8.7311
_cell_length_c                   23.3090(17)
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      60.0
_cell_measurement_theta_min      3
_cell_volume                     1538.84(13)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_max 30.01
_diffrn_radiation_polarisn_ratio 1.0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.82456(6)
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            974
_diffrn_reflns_theta_max         30.009
_diffrn_reflns_theta_min         2.027
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    3.401
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1461.0
_refine_ls_goodness_of_fit_all   1.87
_refine_ls_matrix_type           full
_refine_ls_number_parameters     42
_refine_ls_number_restraints     26
_refine_ls_shift/su_max          0.03
_refine_ls_shift/su_mean         0.01
_reflns_d_resolution_high        0.824
_reflns_d_resolution_low         11.654
_reflns_limit_h_max              10
_reflns_limit_h_min              0
_reflns_limit_k_max              10
_reflns_limit_k_min              0
_reflns_limit_l_max              28
_reflns_limit_l_min              -28
_reflns_number_total             974
_cod_data_source_file            ic9013812_si_002.cif
_cod_data_source_block           Th-NZP_publ
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (54
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (80 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1538.84(12)
_cod_original_formula_sum        'O72 P18 Th1.50 Zr12'
_cod_database_code               4303341
_exptl_absorpt_factor_mur        2.581
_data_diffrn_reflns_theta_min    2.027
_data_diffrn_reflns_theta_max    30.009
_meas_2theta_range_min           3.0
_meas_2theta_range_max           60.02