#------------------------------------------------------------------------------ #$Date: 2013-05-06 00:33:07 +0300 (Mon, 06 May 2013) $ #$Revision: 85286 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/00/00/1000002.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 ##_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' '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 'C3 D3 O7 Sr' _[local]_cod_chemical_formula_sum_orig '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 _symmetry_space_group_name_H-M 'P 1 21/n 1' _symmetry_space_group_name_Hall '-P 2yn' 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) _[local]_cod_depositor_comments ; The original entry contained the following two atoms: max ? 0.7201 0.0273 0.5313 ? 4 e ? d ? ? min ? 0.8428 0.0280 0.7302 ? 4 e ? d ? ? They were removed since they apparently were introduced for computation purposes and since they are confusig many processing programs -- 'min' and 'max' are not element names. Saulius Gra\