Monoclinic PZN-8%PT [Pb(Zn~0.3066~Nb~0.6133~Ti~0.08~)O~3~] at 4K
Forrester, Jennifer S.; Kisi, Erich H.; Acta Crystallographica Section C 63 (2007) i115–i118; doi:10.1107/S0108270107050640

data_2016362
_publ_section_title
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 Monoclinic PZN-8%PT [Pb(Zn~0.3066~Nb~0.6133~Ti~0.08~)O~3~] at 4K
;
_journal_coeditor_code           SQ3101
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i115
_journal_page_last               i118
_journal_paper_doi               10.1107/S0108270107050640
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'Pb (Zn0.3066 Nb0.6133 Ti0.08) O3'
_chemical_formula_moiety         'Nb0.61 O3 Pb1 Ti0.08 Zn0.31'
_chemical_formula_sum            'Nb0.61 O3 Pb Ti0.08 Zn0.31'
_chemical_formula_weight         336.06
_chemical_name_common            PZN-8%PT
_chemical_name_systematic
;
lead zinc niobium titanium trioxide
;
_space_group_IT_number           8
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2y'
_symmetry_space_group_name_H-M   'C 1 m 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.155(3)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   5.7461(2)
_cell_length_b                   5.7278(2)
_cell_length_c                   4.0409(3)
_cell_measurement_temperature    4
_cell_volume                     132.996(12)
_computing_cell_refinement       'Please complete'
_computing_data_collection       'ISIS in-house software'
_computing_data_reduction        'ISIS in-house software'
_computing_molecular_graphics    'Atoms (Dowty, 2005)'
_computing_publication_material  'enCIFer (Allen <i>et al.</i>,  2004)'
_computing_structure_refinement  'GSAS (Larson & Von Dreele, 1994)'
_computing_structure_solution    'Please complete'
_diffrn_ambient_temperature      4
_diffrn_measurement_device_type  powder
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  1.00000
_exptl_absorpt_process_details
;
GSAS absorption/surface roughness correction: function number 0
No correction is applied.
;
_exptl_crystal_density_meas      8.392
_refine_ls_goodness_of_fit_all   1.28
_refine_ls_matrix_type           full
_refine_ls_number_parameters     34
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.43
_refine_ls_shift/su_mean         0.10
_reflns_number_total             254
_cod_data_source_file            sq3101.cif
_cod_data_source_block           I
_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 (39
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 (22 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

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 (39
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 (22 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        132.995(10)
_cod_original_sg_symbol_H-M      'C m'
_cod_original_formula_sum        'Nb0.61 O3 Pb1 Ti0.08 Zn0.31'
_cod_database_code               2016362
_cod_database_fobs_code          2016362