Structure of calcium aluminate decahydrate (CaAl~2~O~4~·10D~2~O) from neutron and X-ray powder diffraction data
Christensen, Axel Nørlund; Lebech, Bente; Sheptyakov, Denis; Hanson, Jonathan C.; Acta Crystallographica, Section B: Structural Science 63 (2007) 850–861; doi:10.1107/S0108768107035136

data_2103045
_publ_section_title
;
 Structure of calcium aluminate decahydrate
 (CaAl~2~O~4~&#x00B7;10D~2~O) from neutron and X-ray powder diffraction
 data
;
_journal_coden_ASTM              ASBSDK
_journal_coeditor_code           WS5055
_journal_issue                   6
_journal_name_full
;
 Acta Crystallographica, Section B: Structural Science
;
_journal_page_first              850
_journal_page_last               861
_journal_paper_doi               10.1107/S0108768107035136
_journal_volume                  63
_journal_year                    2007
_chemical_formula_analytical     'CaAl2O4 8.42D2O'
_chemical_formula_iupac          'CaAl2O4 8.42D2O'
_chemical_formula_moiety         'Ca1 Al2 O4, 8.42(D2 O1)'
_chemical_formula_structural
;
CaAl2(OD)8 (D2O)2 2.42D2O, from the crystal structure analysis
;
_chemical_formula_sum            'Al2 Ca D16.84 O12.42'
_chemical_formula_weight         326.67
_chemical_name_common            'calcium aluminate deca hydrate'
_chemical_name_systematic        ' ?'
_space_group_IT_number           176
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                120.00000
_cell_formula_units_Z            6
_cell_length_a                   16.30365
_cell_length_b                   16.30365
_cell_length_c                   8.27597
_cell_measurement_temperature    1.6
_cell_volume                     1905.106
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      1.6
_diffrn_measurement_device_type  'HRPT at SINQ'
_diffrn_radiation_monochromator  'Ge hkk'
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           'neutron '
_diffrn_radiation_wavelength     1.88540
_refine_ls_goodness_of_fit_all   4.3474
_refine_ls_number_parameters     68
_refine_ls_number_reflns         868
_refine_ls_number_restraints     30
_refine_ls_shift/su_max          0.05
_cod_data_source_file            ws5055.cif
_cod_data_source_block           C3-2K
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

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

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1905.10547
_cod_original_sg_symbol_H-M      'P 63/M'
_cod_database_code               2103045