#------------------------------------------------------------------------------ #$Date: 2009-12-10 13:49:25 +0200 (Thu, 10 Dec 2009) $ #$Revision: 928 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2006468.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_2006468 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1997 _journal_volume 53 _journal_page_first 1173 _journal_page_last 1176 _publ_section_title ; NaTiOPO~4~ and KTiOPO~4~ at 110 K ; loop_ _publ_author_name 'Dahaoui, Slimane' 'Hansen, Niels K.' 'Menaert, Bertrand' _chemical_name_common ; Potassium titanyl phosphate ; _chemical_formula_moiety 'K Ti O P O4' _chemical_formula_sum 'K O5 P Ti' _[local]_cod_chemical_formula_sum_orig 'K Ti O P O4' _chemical_formula_weight 197.97 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a 21' loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-x,-y,1/2+z' '1/2-x,1/2+y,1/2+z' '1/2+x,1/2-y,z' _cell_length_a 12.7982(9) _cell_length_b 6.3937(7) _cell_length_c 10.5853(9) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 866.20(10) _cell_formula_units_Z 8 _cell_measurement_temperature 110(3) _exptl_crystal_density_diffrn 3.037 _diffrn_ambient_temperature 110(3) _refine_ls_R_factor_obs .0123 _refine_ls_wR_factor_obs .0119 _cod_error_flag warnings _cod_error_source unknown _cod_depositor_comments ; Ti1 z-coordinate 'o' (small latin letter O) changed to 0, assuming it was a typo. The original IUCr CIF file, du1171.cif, contains 0 as the Ti1 z-coordinate value. (see http://scripts.iucr.org/cgi-bin/sendcif?du1171sup1) Saulius Gra\