#------------------------------------------------------------------------------ #$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $ #$Revision: 14 $ #$URL: svn://www.crystallography.net/cod/cif/2/2008539.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_2008539 _journal_name_full 'Acta Crystallographica' _journal_year 1999 _journal_volume C55 _journal_page_first 838 _journal_page_last 841 _publ_section_title ; Triclinic sodium tungsten oxide, Na~5~W~14~O~44~ ; loop_ _publ_author_name 'Triantafyllou, Spyros T.' 'Christidis, Panayiotis C.' _chemical_formula_moiety 'Na5 O44 W14' _chemical_formula_sum 'Na5 O44 W14' _chemical_formula_weight 3392.85 _symmetry_cell_setting 'triclinic' _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 7.2740(11) _cell_length_b 7.2911(11) _cell_length_c 18.551(3) _cell_angle_alpha 96.375(9) _cell_angle_beta 90.714(9) _cell_angle_gamma 119.656(8) _cell_volume 847.1(2) _cell_formula_units_Z 1 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 6.651 _diffrn_ambient_temperature 293(2) loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol W1 .34672(14) .68958(14) .02644(4) .0100(2) Uani d . 1 . . W W2 -.28868(14) -.11627(14) .18007(5) .0096(2) Uani d . 1 . . W W3 .18794(13) .86051(14) .18398(4) .0083(2) Uani d . 1 . . W W4 -.32131(13) .37238(13) .18559(4) .0088(2) Uani d . 1 . . W W5 .22489(14) .45155(14) .37161(5) .0090(2) Uani d . 1 . . W W6 -.27273(13) .45608(13) .40522(4) .0080(2) Uani d . 1 . . W W7 .22559(13) -.03919(13) .40266(4) .0091(2) Uani d . 1 . . W Na1 0 0 0 .079(8) Uani d S 1 . . Na Na2 .1842(19) .3516(18) .1599(5) .030(3) Uani d . 1 . . Na Na3 -.2823(18) -.0482(17) .3878(5) .025(3) Uani d . 1 . . Na O1 .339(2) .693(2) -.0680(8) .014(3) Uiso d . 1 . . O O2 .222(3) .431(3) .0450(9) .021(4) Uiso d . 1 . . O O3 .618(3) .832(3) .0626(9) .020(4) Uiso d . 1 . . O O4 .209(2) .818(3) .0660(8) .016(3) Uiso d . 1 . . O O5 -.390(2) .575(2) .1647(8) .015(3) Uiso d . 1 . . O O6 -.017(2) .940(2) .1520(8) .015(3) Uiso d . 1 . . O O7 -.231(2) .164(2) .1742(8) .014(3) Uiso d . 1 . . O O8 .404(2) .792(2) .1804(8) .013(3) Uiso d . 1 . . O O9 -.242(3) -.092(3) .2715(9) .022(4) Uiso d . 1 . . O O10 -.025(2) .579(2) .1712(8) .015(3) Uiso d . 1 . . O O11 -.606(2) .157(2) .1742(8) .013(3) Uiso d . 1 . . O O12 .180(3) .911(3) .2773(9) .015(3) Uiso d . 1 . . O O13 -.291(2) .420(3) .2803(9) .015(3) Uiso d . 1 . . O O14 .152(2) .169(2) .3912(8) .014(3) Uiso d . 1 . . O O15 -.480(2) .537(3) .3891(8) .016(3) Uiso d . 1 . . O O16 .301(2) .743(2) .3827(8) .012(3) Uiso d . 1 . . O O17 -.057(2) .381(2) .3889(7) .010(3) Uiso d . 1 . . O O18 .207(3) .404(3) .2802(9) .018(3) Uiso d . 1 . . O O19 -.259(3) .483(3) .4984(9) .017(3) Uiso d . 1 . . O O20 -.062(2) .739(2) .3922(8) .012(3) Uiso d . 1 . . O O21 .519(2) .169(2) .3850(8) .014(3) Uiso d . 1 . . O O22 .259(3) -.006(3) .4941(9) .022(4) Uiso d . 1 . . O loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 W1 .0112(4) .0137(4) .0106(4) .0102(3) .0016(3) .0021(3) W2 .0096(4) .0127(4) .0123(4) .0100(3) .0011(3) .0012(3) W3 .0079(4) .0114(4) .0114(4) .0091(3) .0022(3) .0019(3) W4 .0098(4) .0109(4) .0102(4) .0084(3) .0017(3) .0017(3) W5 .0088(4) .0108(4) .0133(4) .0093(3) .0019(3) .0018(3) W6 .0065(4) .0110(4) .0114(4) .0079(3) .0016(3) .0021(3) W7 .0096(4) .0102(4) .0123(4) .0084(3) .0011(3) .0018(3) Na1 .069(17) .11(2) .059(14) .053(16) .001(11) -.018(13) Na2 .044(7) .034(6) .018(5) .023(5) .009(4) .007(4) Na3 .043(7) .029(6) .015(4) .025(5) .008(4) .005(4) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag W1 O2 . 1.718(17) yes W1 O1 . 1.756(15) yes W1 O4 . 1.790(17) yes W1 O3 . 1.793(17) yes W1 Na2 . 3.485(10) no W2 O9 . 1.698(17) yes W2 O7 . 1.888(16) yes W2 O6 1_545 1.903(16) yes W2 O5 1_545 1.977(16) yes W2 O8 1_445 1.993(15) yes W2 O3 1_445 2.207(16) yes W2 Na2 . 3.509(11) no W3 O12 . 1.737(16) yes W3 O10 . 1.842(15) yes W3 O8 . 1.869(16) yes W3 O6 . 1.952(16) yes W3 O11 1_665 1.957(15) yes W3 O4 . 2.194(15) yes W3 Na2 1_565 3.671(12) no W3 Na2 . 3.674(12) no W4 O13 . 1.742(16) yes W4 O5 . 1.852(17) yes W4 O11 . 1.872(15) yes W4 O7 . 1.924(17) yes W4 O10 . 1.971(15) yes W4 O1 2_565 2.169(15) yes W4 Na2 1_455 3.548(12) no W5 O18 . 1.683(16) yes W5 O17 . 1.890(15) yes W5 O16 . 1.897(15) yes W5 O15 1_655 1.926(16) yes W5 O14 . 1.935(16) yes W5 O19 2_566 2.391(16) yes W5 Na3 1_665 3.611(11) no W6 O19 . 1.714(16) yes W6 O21 1_455 1.869(16) yes W6 O15 . 1.903(17) yes W6 O20 . 1.911(15) yes W6 O17 . 1.920(15) yes W6 O13 . 2.298(16) yes W6 Na3 . 3.621(11) no W6 Na3 1_565 3.699(11) no W7 O22 . 1.685(17) yes W7 O14 . 1.872(16) yes W7 O20 1_545 1.900(15) yes W7 O16 1_545 1.924(16) yes W7 O21 . 1.971(15) yes W7 O12 1_545 2.307(16) yes W7 Na3 1_655 3.626(12) no W7 Na3 . 3.669(12) no Na1 O2 2 2.747(17) yes Na1 O2 . 2.747(17) yes Na1 O3 1_445 2.754(16) yes Na1 O3 2_665 2.754(16) yes Na1 O4 1_545 2.811(17) yes Na1 O4 2_565 2.811(17) yes Na1 O6 1_545 2.897(14) yes Na1 O6 2_565 2.897(14) yes Na1 Na2 . 3.461(11) no Na1 Na2 2 3.461(11) no Na2 O18 . 2.212(19) yes Na2 O2 . 2.254(18) yes Na2 O11 1_655 2.58(2) yes Na2 O6 1_545 2.595(19) yes Na2 O7 . 2.661(19) yes Na2 O5 1_655 2.688(19) yes Na2 O10 . 2.75(2) yes Na2 O8 . 2.763(19) yes Na2 W4 1_655 3.548(12) no Na3 O22 2_556 2.17(2) yes Na3 O9 . 2.191(19) yes Na3 O21 1_455 2.62(2) yes Na3 O16 1_445 2.627(19) yes Na3 O15 1_545 2.63(2) yes Na3 O17 . 2.719(19) yes Na3 O20 1_545 2.73(2) yes Na3 O14 . 2.744(19) yes Na3 W5 1_445 3.611(11) no Na3 W7 1_455 3.626(12) no O1 W4 2_565 2.169(15) no O3 W2 1_665 2.207(16) no O3 Na1 1_665 2.754(16) no O4 Na1 1_565 2.811(17) no O5 W2 1_565 1.977(16) no O5 Na2 1_455 2.688(19) no O6 W2 1_565 1.903(16) no O6 Na2 1_565 2.595(19) no O6 Na1 1_565 2.897(14) no O8 W2 1_665 1.993(15) no O11 W3 1_445 1.957(15) no O11 Na2 1_455 2.58(2) no O12 W7 1_565 2.307(16) no O15 W5 1_455 1.926(16) no O15 Na3 1_565 2.63(2) no O16 W7 1_565 1.924(16) no O16 Na3 1_665 2.627(19) no O19 W5 2_566 2.391(16) no O20 W7 1_565 1.900(15) no O20 Na3 1_565 2.73(2) no O21 W6 1_655 1.869(15) no O21 Na3 1_655 2.62(2) no O22 Na3 2_556 2.17(2) no