#------------------------------------------------------------------------------ #$Date: 2018-07-07 04:59:37 +0300 (Sat, 07 Jul 2018) $ #$Revision: 208902 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/01/12/1011295.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_1011295 loop_ _publ_author_name 'Harper, J P' _publ_section_title ; Crystal structure of sodium carbonate monohydrate, Na2 C O3 H2 O ; _journal_coden_ASTM ZEKGAX _journal_name_full ; Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik, Kristallchemie (-144,1977) ; _journal_page_first 266 _journal_page_last 273 _journal_volume 95 _journal_year 1936 _chemical_compound_source 'synthetic from solution at 346 K' _chemical_formula_structural 'Na2 (C O3) (H2 O)' _chemical_formula_sum 'C H2 Na2 O4' _chemical_name_mineral Thermonatrite _chemical_name_systematic 'Sodium carbonate hydrate' _space_group_IT_number 29 _symmetry_cell_setting orthorhombic _symmetry_Int_Tables_number 29 _symmetry_space_group_name_Hall 'P 2c -2ac' _symmetry_space_group_name_H-M 'P c a 21' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 10.721 _cell_length_b 5.243 _cell_length_c 6.44 _cell_volume 362.0 _exptl_crystal_density_meas 2.25 _cod_depositor_comments ; Correcting the summary chemical formula by changing it from 'H2 Na2 O4' to 'C H2 Na2 O4'. Antanas Vaitkus, 2018-07-07 ; _cod_database_code 1011295 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,1/2+z 1/2-x,y,1/2+z 1/2+x,-y,z loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_Wyckoff_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_attached_hydrogens _atom_site_calc_flag O1 O2- 4 a 0.1472 0.5417 -0.25 1. 0 d O2 O2- 4 a 0.3386 0.4364 -0.25 1. 0 d O3 O2- 4 a 0.2869 -0.1708 -0.25 1. 0 d O4 O2- 4 a -0.0222 0.1111 0.0139 1. 0 d C1 C4+ 4 a 0.2603 0.6025 -0.25 1. 0 d Na1 Na1+ 4 a 0.1944 0.1389 -0.0417 1. 0 d Na2 Na1+ 4 a 0.0139 -0.375 0.0417 1. 0 d H1 H1+ 4 a 0.445 0.783 0.128 1. 0 d H2 H1+ 4 a 0.422 0.855 -0.104 1. 0 d loop_ _atom_type_symbol _atom_type_oxidation_number O2- -2.000 C4+ 4.000 Na1+ 1.000 H1+ 1.000