#------------------------------------------------------------------------------ #$Date: 2008-11-20 19:58:43 +0000 (Thu, 20 Nov 2008) $ #$Revision: 481 $ #$URL: svn://www.crystallography.net/cod/cif/2/2006093.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_2006093 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1997 _journal_volume 53 _journal_page_first 532 _journal_page_last 534 _publ_section_title ; Trisodium Trimetaphosphimate Monohydrate ; loop_ _publ_author_name 'Stock, Norbert' 'Schnick, Wolfgang' _chemical_name_common 'Trisodium trimetaphosphimate monohydrate' _chemical_formula_moiety 'Na3, (P O2 N H)3 , H2 O' _chemical_formula_sum 'H5 N3 Na3 O7 P3' _chemical_formula_structural 'Na3 (P O2 N H)3 H2 O' _chemical_formula_weight 320.95 _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'C 2' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' _cell_length_a 9.8797(7) _cell_length_b 12.2119(8) _cell_length_c 7.6464(6) _cell_angle_alpha 90.00 _cell_angle_beta 104.394(6) _cell_angle_gamma 90.00 _cell_volume 893.58(11) _cell_formula_units_Z 4 _cell_measurement_temperature 173(2) _exptl_crystal_density_diffrn 2.386 _computing_structure_solution ; (Sheldrick, 1994) ; _diffrn_ambient_temperature 173(2) _refine_ls_R_factor_obs .0311 _refine_ls_wR_factor_obs .0619 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_group _atom_site_type_symbol P1 .77111(6) .61560(8) .15493(8) .00777(12) Uani d . 1 . P P2 .64506(9) .74470(6) -.17148(10) .0075(2) Uani d . 1 . P P3 .63899(9) .50337(6) -.19318(11) .0082(2) Uani d . 1 . P Na1 .87932(10) .62554(14) .61559(13) .0119(2) Uani d . 1 . Na Na2 1 .7710(2) 0 .0142(4) Uani d S 1 . Na Na3 1 .4687(2) 0 .0175(5) Uani d S 1 . Na Na4 .72100(14) .41584(10) -.5720(2) .0186(3) Uani d . 1 . Na O1A .9208(2) .6179(2) .1454(2) .0103(3) Uani d . 1 . O O1B .7368(2) .6037(2) .3330(2) .0120(4) Uani d . 1 . O O2A .7745(3) .7624(2) -.2368(3) .0117(5) Uani d . 1 . O O2B .5343(3) .8306(2) -.2080(3) .0125(5) Uani d . 1 . O O3A .7623(3) .4839(2) -.2697(3) .0132(5) Uani d . 1 . O O3B .5215(3) .4204(2) -.2342(3) .0118(5) Uani d . 1 . O O4A 1 .7685(3) .5000 .0154(7) Uani d S 1 . O H4A 1.0190 .8149(3) .6015 .024(12) Uiso d R 1 . H O4B 1 .4603(3) .5000 .0188(8) Uani d S 1 . O H4B 1.0152 .4226(3) .6015 .033(13) Uiso d R 1 . H N1 .6920(3) .7271(2) .0529(3) .0088(5) Uani d . 1 . N H1 .6484(3) .7602(2) .1222(3) .014(9) Uiso d R 1 . H N2 .5710(2) .6269(3) -.2573(3) .0086(4) Uani d . 1 . N H2 .4778(2) .6241(3) -.3010(3) .017(8) Uiso d R 1 . H N3 .6928(3) .5092(2) .0300(3) .0098(5) Uani d . 1 . N H3 .6512(3) .4938(2) .0826(3) .06(2) Uiso d R 1 . H 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 P1 .0066(3) .0099(3) .0065(2) .0000(4) .0009(2) -.0002(3) P2 .0075(4) .0075(3) .0077(3) .0010(3) .0024(3) .0005(3) P3 .0081(4) .0076(3) .0088(3) -.0006(3) .0021(3) -.0007(3) Na1 .0117(4) .0138(5) .0098(4) -.0012(7) .0020(3) .0011(6) Na2 .0143(11) .0131(10) .0154(9) .000 .0042(8) .000 Na3 .0268(13) .0111(9) .0181(9) .000 .0122(9) .000 Na4 .0218(7) .0157(6) .0194(6) -.0009(5) .0074(5) -.0035(5) O1A .0082(7) .0126(8) .0097(7) -.0025(12) .0019(6) .0002(10) O1B .0103(8) .0163(12) .0090(8) -.0017(8) .0013(6) .0025(7) O2A .0098(11) .0136(11) .0132(9) -.0018(9) .0053(8) .0009(8) O2B .0127(13) .0118(11) .0123(10) .0040(9) .0021(9) .0018(8) O3A .0143(13) .0127(11) .0153(10) .0014(9) .0085(9) .0013(8) O3B .0096(12) .0115(10) .0136(10) -.0031(9) .0015(9) -.0024(9) O4A .027(2) .011(2) .0102(14) .000 .0074(13) .000 O4B .035(2) .0089(15) .0127(15) .000 .0054(15) .000 N1 .0081(13) .0103(13) .0076(10) .0016(10) .0011(9) .0001(9) N2 .0065(9) .0084(9) .0094(9) -.0001(12) -.0007(7) -.0008(11) N3 .0118(14) .0079(11) .0088(10) .0004(11) .0009(10) -.0011(9) 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 P1 O1B . 1.490(2) yes P1 O1A . 1.499(2) yes P1 N1 . 1.665(3) yes P1 N3 . 1.682(3) yes P1 Na3 . 3.3265(13) ? P1 Na4 1_556 3.327(2) ? P1 Na2 . 3.3841(13) ? P1 Na1 . 3.4195(11) ? P1 H3 . 1.896(3) ? P2 O2B . 1.492(3) yes P2 O2A . 1.499(3) yes P2 N2 . 1.673(3) yes P2 N1 . 1.676(3) yes P2 Na4 4_654 3.3551(15) ? P2 Na2 . 3.4400(9) ? P3 O3A . 1.496(3) yes P3 O3B . 1.514(2) yes P3 N3 . 1.658(3) yes P3 N2 . 1.674(3) yes P3 Na4 . 3.370(2) ? P3 Na1 1_554 3.4245(15) ? Na1 O1B . 2.282(2) ? Na1 O1A 2_756 2.336(2) ? Na1 O3A 1_556 2.367(3) ? Na1 O2A 1_556 2.392(3) ? Na1 O4A . 2.403(3) ? Na1 O4B . 2.607(3) ? Na1 Na4 1_556 3.154(2) ? Na1 Na1 2_756 3.303(2) ? Na1 Na2 1_556 3.388(2) ? Na1 P3 1_556 3.4245(15) ? Na1 Na3 1_556 3.462(2) ? Na2 O1A 2_755 2.403(3) ? Na2 O1A . 2.403(3) ? Na2 O2A 2_755 2.500(2) ? Na2 O2A . 2.500(2) ? Na2 O3B 4_655 2.601(3) ? Na2 O3B 3 2.601(3) ? Na2 P1 2_755 3.3841(13) ? Na2 Na1 1_554 3.388(2) ? Na2 Na1 2_756 3.388(2) ? Na2 P2 2_755 3.4401(9) ? Na3 O1A . 2.367(3) ? Na3 O1A 2_755 2.367(3) ? Na3 O2B 4_645 2.399(3) ? Na3 O2B 3_545 2.399(3) ? Na3 O3A 2_755 2.719(2) ? Na3 O3A . 2.719(2) ? Na3 P1 2_755 3.3265(13) ? Na3 Na1 1_554 3.462(2) ? Na3 Na1 2_756 3.462(2) ? Na4 O2A 4_644 2.384(3) ? Na4 O3A . 2.394(3) ? Na4 O1B 1_554 2.423(2) ? Na4 O3B 2_654 2.485(3) ? Na4 O4B 1_554 2.728(2) ? Na4 O4A 3_444 2.984(2) ? Na4 Na1 1_554 3.154(2) ? Na4 P1 1_554 3.327(2) ? Na4 P2 4_644 3.3551(15) ? Na4 Na1 4_645 3.674(2) ? Na4 Na2 3_444 3.880(2) ? O1A Na1 2_756 2.336(2) ? O1B Na4 1_556 2.423(2) ? O2A Na4 4_654 2.384(3) ? O2A Na1 1_554 2.392(3) ? O2B Na3 3_455 2.399(3) ? O3A Na1 1_554 2.367(3) ? O3B Na4 2_654 2.485(3) ? O3B Na2 3_445 2.601(3) ? O4A Na1 2_756 2.403(3) ? O4A Na4 4_655 2.984(2) ? O4A Na4 3_556 2.984(2) ? O4A H4A . .94 ? O4B Na1 2_756 2.607(3) ? O4B Na4 1_556 2.728(2) ? O4B Na4 2_755 2.728(2) ? O4B H4B . .88 ? N1 H1 . .86 ? N2 H2 . .90 ? N3 H3 . .67 ?