A Rietveld refinement using neutron powder diffraction data of a fully deuterated topaz, Al~2~SiO~4~(OD)~2~
Chen, Jianrong; Lager, George A.; Kunz, Martin; Hansen, Thomas C.; Ulmer, Peter; Acta Crystallographica, Section E 61 (2005) i253–i255; doi:10.1107/S1600536805034811

data_2207377
_publ_section_title
;
A Rietveld refinement using neutron powder diffraction data
of a fully deuterated topaz, Al~2~SiO~4~(OD)~2~
;
_journal_coeditor_code           WM6096
_journal_issue                   11
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              i253
_journal_page_last               i255
_journal_paper_doi               10.1107/S1600536805034811
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'Al2 Si O4 (O D)2'
_chemical_formula_moiety         'Al2 D2 O6 Si'
_chemical_formula_structural     'Al2 Si O4 (O D)2'
_chemical_formula_sum            'Al2 D2 O6 Si'
_chemical_formula_weight         182.07
_chemical_name_common            Topaz-OD
_chemical_name_systematic        'Dialuminium orthosilicate dihydroxide'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2c 2ab'
_space_group_name_H-M_alt        'P b n m'
_symmetry_space_group_name_Hall  '-P 2c 2ab'
_symmetry_space_group_name_H-M   'P b n m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   4.72820(10)
_cell_length_b                   8.9320(2)
_cell_length_c                   8.4309(2)
_cell_measurement_temperature    295
_cell_volume                     356.060(10)
_computing_cell_refinement       'GSAS (Larson & Von Dreele, 2000)'
_computing_data_collection       'MAD  (Local program in D20 diffractometer)'
_computing_data_reduction        'LAMP (Richard et al., 2004)'
_computing_molecular_graphics    'Diamond (Brandenburg, 2005)'
_computing_publication_material  'GSAS (Larson & Von Dreele, 2000)'
_computing_structure_refinement  'GSAS (Larson & Von Dreele, 2000)'
_diffrn_ambient_temperature      295
_diffrn_measurement_device_type
;
The PSD powder diffractometer D20, at ILL
;
_diffrn_radiation_monochromator  Germanium
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.37404
_exptl_crystal_density_diffrn    3.396
_exptl_crystal_density_method    'not measured'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.32
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     52
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.01
_refine_ls_shift/su_mean         0.00
_refine_ls_weighting_scheme      calc
_cod_data_source_file            wm6096.cif
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (12
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'_geom_angle_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (4 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
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_cod_database_code               2207377
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