#------------------------------------------------------------------------------ #$Date: 2013-05-06 00:33:07 +0300 (Mon, 06 May 2013) $ #$Revision: 85286 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/00/87/1008726.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_1008726 loop_ _publ_author_name 'Mosset, A' 'Bonnet, J J' 'Galy, J' _publ_section_title ; Structure cristalline de la Chalconatronite synthetique. Na2 Cu (C O3)2 (H2 O)3 ; _journal_coden_ASTM ZKKKAJ _journal_name_full ; Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik, Kristallchemie (145,1977-148,1979) ; _journal_page_first 165 _journal_page_last 177 _journal_volume 148 _journal_year 1978 _chemical_compound_source synthetic _chemical_formula_structural 'Na2 Cu (C O3)2 (H2 O)3' _chemical_formula_sum 'C2 Cu H6 Na2 O9' _chemical_name_mineral Chalconatronite _chemical_name_systematic 'Disodium copper(II) carbonate trihydrate' _symmetry_cell_setting monoclinic _symmetry_Int_Tables_number 14 _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90 _cell_angle_beta 91.83(2) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 9.696(2) _cell_length_b 6.101(2) _cell_length_c 13.779(3) _cell_volume 814.7 _exptl_crystal_density_meas 2.29(2) _refine_ls_R_factor_all 0.042 _[local]_cod_chemical_formula_sum_orig 'H6 Cu Na2 O9' _cod_database_code 1008726 loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2+x,1/2-y,1/2+z -x,-y,-z 1/2-x,1/2+y,1/2-z loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_22 _atom_site_aniso_U_23 _atom_site_aniso_U_33 Cu1 0.0138(1) -0.0013(1) -0.0045(1) 0.0150(1) 0.0039(1) 0.0154(1) Na1 0.0224(2) -0.0008(2) -0.0020(1) 0.0165(4) 0.0023(2) 0.0217(1) Na2 0.0246(2) 0.0015(3) -0.0009(1) 0.0200(5) 0.0004(2) 0.0176(1) O1 0.0181(3) -0.0037(4) -0.0098(2) 0.0240(9) 0.0082(3) 0.0191(2) O2 0.0170(3) -0.0045(4) -0.0039(2) 0.0176(8) 0.0013(3) 0.0275(2) O3 0.0183(3) -0.0021(4) -0.0057(2) 0.0160(7) 0.0049(3) 0.0169(1) O4 0.0166(3) 0.0014(4) -0.0063(2) 0.0239(9) -0.0142(3) 0.0275(2) O5 0.0138(3) -0.0002(4) -0.0041(2) 0.0196(8) -0.0048(3) 0.0258(2) O6 0.0160(3) 0.0021(4) -0.0039(2) 0.0147(7) -0.0024(3) 0.0156(1) O7 0.0330(4) -0.0013(5) -0.0045(2) 0.0239(3) 0.0039(3) 0.0182(2) O8 0.0328(4) -0.0047(5) -0.0042(2) 0.0206(9) 0.0023(3) 0.0192(2) O9 0.0313(4) 0.0067(5) -0.0043(2) 0.0234(9) 0.0045(3) 0.0228(2) C1 0.0150(4) 0.0012(5) -0.0030(2) 0.0145(10) -0.0010(3) 0.0144(2) C2 0.0162(4) 0.0011(5) -0.0020(2) 0.0123(9) 0.0011(3) 0.0134(2) 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 Cu1 Cu2+ 4 e 0.12300(5) 0.99013(9) 0.31960(4) 1. 0 d Na1 Na1+ 4 e 0.6645(2) 0.7633(3) 0.2014(1) 1. 0 d Na2 Na1+ 4 e 0.6063(2) 0.5223(3) 0.4018(1) 1. 0 d O1 O2- 4 e 0.0327(3) 0.7380(6) 0.3864(2) 1. 0 d O2 O2- 4 e -0.1811(3) 0.6398(5) 0.3322(2) 1. 0 d O3 O2- 4 e -0.0647(3) 0.9177(5) 0.2664(2) 1. 0 d O4 O2- 4 e 0.3132(3) 0.7210(6) 0.2655(2) 1. 0 d O5 O2- 4 e 0.5122(3) 0.8465(5) 0.3320(2) 1. 0 d O6 O2- 4 e 0.3094(3) 0.9749(5) 0.3783(2) 1. 0 d O7 O2- 4 e 0.0304(4) -0.7316(6) 0.4183(2) 1. 2 d O8 O2- 4 e 0.3201(4) 0.8455(6) 0.5794(2) 1. 2 d O9 O2- 4 e 0.1306(4) 0.8973(6) 0.0687(2) 1. 2 d C1 C4+ 4 e -0.0767(4) 0.7596(7) 0.3282(3) 1. 0 d C2 C4+ 4 e 0.3822(4) 0.8474(7) 0.3248(3) 1. 0 d H1 H1+ 4 e 0. 0.24 0.48 1. 0 d H2 H1+ 4 e 0.02 0.44 0.42 1. 0 d H3 H1+ 4 e -1. -1. -1. 4. 0 dum loop_ _atom_type_symbol _atom_type_oxidation_number Cu2+ 2.000 Na1+ 1.000 O2- -2.000 C4+ 4.000 H1+ 1.000