#------------------------------------------------------------------------------ #$Date: 2010-04-29 21:31:19 +0300 (Thu, 29 Apr 2010) $ #$Revision: 1131 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/1000003.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_Structure determination of anhydrous acid strontium oxalate data_1000003 _audit_creation_method 'Created with Diamond v2.0' _audit_creation_date 2000-11-14 _audit_update_record 2000-11-14 _journal_coden_ASTM POWDIF _journal_name_fulle 'Powder Diffraction' _journal_year 2001 _journal_volume 16 _journal_issue 4 _journal_page_first 224 _journal_page_last 226 loop_ _publ_author_name 'G. Vanhoyland' 'M.K. Van Bael' 'J. Mullens' 'L.C. Van Poucke' _publ_section_title ; Structure determination of anhydrous acid strontium oxalate by conventional X-ray powder diffraction ; _publ_section_comment ; Corresponding author: G. Vanhoyland Laboratory of Inorganic and Physical Chemistry Instituut voor Materiaalonderzoek Wetenschapspark 1 3590 Diepenbeek (Belgium) ; _chemical_formula_sum 'C3 O6 Sr' _[local]_cod_chemical_formula_sum_orig 'Sr O6 C3' _chemical_formula_structural 'Sr(HC2O4)1/2(C2O4)' _chemical_name_common ; Anhydrous acid strontium oxalate ; _chemical_formula_weight 878.598 _cell_length_a 7.9661(7) _cell_length_b 9.205(1) _cell_length_c 7.3198(8) _cell_angle_alpha 90.000 _cell_angle_beta 102.104(8) _cell_angle_gamma 90.000 _cell_volume 524.8(9) _cell_formula_units_Z 4 _symmetry_int_tables_number 14 _symmetry_space_group_name_H-M 'P 1 21/c 1' _symmetry_space_group_name_Hall '-P_2ybc' loop_ _atom_type_symbol _atom_type_oxidation_number _atom_type_radius_bond Sr ? 1.200 O ? 1.200 C ? 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 Sr1 Sr 0.8273(1) -0.1739(1) 0.9568(2) ? 4 e ? d Biso 0.63(3) O2 O 0.8337(8) 0.1155(6) 0.979(1) ? 4 e ? d Biso 0.97(9) O3 O 0.8948(9) -0.0985(7) 0.647(1) ? 4 e ? d Biso 0.97(9) O4 O 0.5425(9) -0.0308(9) 0.802(1) ? 4 e ? d Biso 0.97(9) O5 O 0.4039(8) 0.1835(9) 0.7991(9) ? 4 e ? d Biso 0.97(9) O6 O 1.0481(9) 0.1084(7) 0.6978(9) ? 4 e ? d Biso 0.97(9) O7 O 0.7052(7) 0.3290(9) 0.8944(9) ? 4 e ? d Biso 0.97(9) C8 C 0.536(1) 0.103(1) 0.829(2) ? 4 e ? d Biso 1.4(2) C9 C 0.708(1) 0.189(1) 0.909(2) ? 4 e ? d Biso 1.4(2) C10 C 0.973(2) -0.002(2) 0.601(2) ? 4 e ? d Biso 1.4(2) _cod_database_code 1000003