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#------------------------------------------------------------------------------
#$Date: 2015-07-23 06:54:04 +0300 (Thu, 23 Jul 2015) $
#$Revision: 3607 $
#$URL: svn://www.crystallography.net/cod-tools/tests/inputs/1000002-test-symop.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
##
data_1000002.cif
##_audit_creation_date 99-03-08
_audit_creation_method 'Created with Diamond v2.0'
_audit_creation_date 00-03-27
_audit_update_record 00-03-27
_journal_coden_ASTM JSSC
_journal_year 2001
_journal_volume 157
_journal_page_first 283
_journal_page_last 288
loop_
_publ_author_name
'G., Vanhoyland'
'F., Bour\'ee'
'M.K., Van Bael'
'J., Mullens and L.C. Van Poucke'
_publ_section_title
;
Structure determination and refinement of acid strontium oxalate from X-ray
and neutron powder diffraction
;
_publ_section_comment
;
Corresponding author: G. Vanhoyland
Laboratory of Inorganic and Physical Chemistry
Instituut voor Materiaal Onderzoek
Wetenschapspark 1
3590 Diepenbeek (Belgium)
;
_chemical_formula_sum 'Sr O7 C3 D3'
_chemical_formula_structural 'Sr(DC2O4).0,5(C2O4).D2O'
_chemical_name_common
;
Deuterated acid strontium oxalate
;
_chemical_formula_weight 241.691
_cell_length_a 6.341(1)
_cell_length_b 16.880(2)
_cell_length_c 5.7798(8)
_cell_angle_alpha 90.000
_cell_angle_beta 97.60(1)
_cell_angle_gamma 90.000
_cell_volume 613.2(8)
_cell_formula_units_Z 4
_symmetry_int_tables_number 14
loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_radius_bond
Sr ? 1.200
O ? 1.200
C ? 1.200
D ? 1.200
? ? 1.200
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_attached_hydrogens
_atom_site_calc_flag
_atom_site_thermal_displace_type
_atom_site_u_iso_or_equiv
Sr Sr 0.8786(5) 0.4184(2) 0.7385(6) ? 4 e ? d Biso 0.61(5)
O1 O 0.6171(7) 0.2290(3) 0.1597(9) ? 4 e ? d Biso 1.35(8)
O2 O 0.6749(8) 0.2813(3) 0.7532(8) ? 4 e ? d Biso 1.35(8)
Ow3 O 0.8613(7) 0.5630(3) 0.5715(8) ? 4 e ? d Biso 1.12(8)
O4 O 0.7759(6) 0.5072(2) 0.0679(8) ? 4 e ? d Biso 1.14(8)
O5 O 0.5734(7) 0.1682(3) 0.5661(8) ? 4 e ? d Biso 1.19(8)
O6 O 0.5139(7) 0.5549(2) 0.2612(9) ? 4 e ? d Biso 1.45(9)
O7 O 0.6978(8) 0.3493(3) 0.3315(9) ? 4 e ? d Biso 1.58(8)
C1 C 0.6300(6) 0.2384(2) 0.5765(6) ? 4 e ? d Biso 0.71(6)
C2 C 0.5849(5) 0.5177(2) 0.0912(6) ? 4 e ? d Biso 0.49(5)
C3 C 0.6495(6) 0.2790(2) 0.3378(6) ? 4 e ? d Biso 0.69(6)
Dw1 D 0.7804(8) 0.0700(3) 0.0219(9) ? 4 e ? d Biso 2.61(9)
Dw2 D 0.6317(9) 0.1041(3) 0.8019(9) ? 4 e ? d Biso 2.59(9)
D3 D 0.1473(9) 0.2456(3) 0.5027(9) ? 4 e ? d Biso 3.0(1)
max ? 0.7201 0.0273 0.5313 ? 4 e ? d ? ?
min ? 0.8428 0.0280 0.7302 ? 4 e ? d ? ?
|
