#------------------------------------------------------------------------------ #$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2010625.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_2010625 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first 133 _journal_page_last 135 _publ_section_title ; Mercury(II) polyphosphate, Hg(PO~3~)~2~ ; loop_ _publ_author_name 'Weil, Matthias' 'Glaum, Robert' _chemical_formula_sum 'Hg O6 P2' _chemical_formula_weight 358.53 _chemical_melting_point '612(10)' _symmetry_cell_setting 'orthorhombic' _symmetry_space_group_name_H-M 'P b c a' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' '-x+1/2, -y, z+1/2' '-x, -y, -z' '-x-1/2, y-1/2, z' 'x, -y-1/2, z-1/2' 'x-1/2, y, -z-1/2' _cell_length_a 9.709(2) _cell_length_b 13.748(2) _cell_length_c 7.1280(10) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 951.4(3) _cell_formula_units_Z 8 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 5.006 _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 Hg -.00637(3) .204514(19) .04929(4) .01364(15) Uani d . 1 . . Hg P1 .21142(18) .39560(12) .1799(3) .0119(3) Uani d . 1 . . P P2 .30089(18) .40325(13) .5744(3) .0119(3) Uani d . 1 . . P O1 .2966(6) .3755(4) .0131(8) .0216(11) Uani d . 1 . . O O2 .1025(6) .3245(4) .2359(8) .0186(10) Uani d . 1 . . O O3 .3997(6) .3251(4) .6302(8) .0182(10) Uani d . 1 . . O O4 .1535(5) .3973(4) .6328(8) .0187(10) Uani d . 1 . . O O5 .3126(5) .4138(4) .3515(7) .0164(10) Uani d . 1 . . O O6 .1360(5) .4979(3) .1504(8) .0145(9) Uani 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 Hg .01344(19) .0141(2) .0134(2) .00131(8) -.00142(8) .00056(9) P1 .0124(7) .0115(7) .0118(8) .0011(6) .0007(6) -.0006(6) P2 .0111(7) .0118(7) .0128(7) .0009(6) -.0021(6) -.0015(6) O1 .023(3) .027(3) .014(2) .008(2) .006(2) -.002(2) O2 .026(3) .013(2) .016(2) -.005(2) -.001(2) .001(2) O3 .026(3) .015(2) .014(2) .008(2) -.004(2) .0016(19) O4 .015(2) .021(2) .020(3) -.0041(19) .001(2) -.003(2) O5 .014(2) .025(2) .011(2) .0045(19) .0018(19) .009(2) O6 .012(2) .012(2) .020(2) .0002(17) .0040(19) .0036(19) 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 Hg O4 7_565 2.173(5) y Hg O1 2_455 2.251(6) y Hg O3 8_556 2.285(5) y Hg O2 . 2.369(5) y Hg O3 2_456 2.493(5) y Hg O2 7_565 2.503(6) y P1 O1 . 1.475(6) y P1 O2 . 1.494(6) y P1 O5 . 1.589(6) y P1 O6 . 1.600(5) y P1 Hg 2 3.4742(18) ? P1 Hg 7_566 3.6469(18) ? P1 Hg 8_656 4.2587(18) ? P2 O4 . 1.493(6) y P2 O3 . 1.494(5) y P2 O6 4_565 1.586(5) y P2 O5 . 1.599(6) y P2 Hg 7_566 3.3356(19) ? P2 Hg 8_656 3.4270(18) ? P2 Hg 2_556 3.5905(19) ? O1 Hg 2 2.251(6) ? O2 Hg 7_566 2.503(6) ? O3 Hg 8_656 2.285(5) ? O3 Hg 2_556 2.493(5) ? O3 Hg 7_566 4.005(6) ? O4 Hg 7_566 2.173(5) ? O4 Hg 2_556 4.243(6) ? O5 Hg 8_656 3.444(5) ? O5 Hg 2 3.728(5) ? O5 Hg 7_566 3.771(5) ? O6 P2 4_564 1.586(5) ? O6 Hg 3 3.773(5) ? O6 Hg 7_566 4.212(5) ? _cod_database_code 2010625