#------------------------------------------------------------------------------ #$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: svn://www.crystallography.net/cod/cif/2/2012514.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_2012514 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2002 _journal_volume 58 _journal_page_first m77 _journal_page_last m80 _publ_section_title 'Disodium pamidronate' loop_ _publ_author_name 'Vega, Daniel' "Fern\'andez, Daniel" 'Ellena, Javier A.' _chemical_name_common 'DISODIUM PAMIDRONATE' _chemical_formula_moiety '2 Na 1+, C3 H9 N1 O7 P2 2-, 5 H2 O' _chemical_formula_sum 'C3 H19 N Na2 O12 P2' _chemical_formula_iupac '2 Na 1+, C3 H9 N1 O7 P2 2-, 5 H2 O' _chemical_formula_weight 369.11 _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 5.9588(4) _cell_length_b 10.9010(10) _cell_length_c 11.2900(10) _cell_angle_alpha 113.700(5) _cell_angle_beta 93.164(4) _cell_angle_gamma 91.957(5) _cell_volume 669.22(10) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.832 _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 O1 .6263(4) .4861(2) .2788(2) .0308(6) Uani d . 1 . . O O2 .3187(4) .3839(2) .1018(2) .0297(6) Uani d . 1 . . O O3 .2180(4) .5310(2) .3278(2) .0307(6) Uani d . 1 . . O O4 .1729(4) .8299(2) .3843(2) .0300(6) Uani d . 1 . . O O5 .5950(4) .8069(2) .4350(2) .0305(6) Uani d . 1 . . O O6 .4716(4) .9291(2) .2967(2) .0297(6) Uani d . 1 . . O H3 .6087 .943 .3024 .045 Uiso calc R 1 . . H O7 .6409(4) .6664(2) .1510(2) .0304(6) Uani d . 1 . . O H4 .6344 .6402 .0719 .046 Uiso calc R 1 . . H P1 .39309(14) .50445(9) .22913(9) .0247(2) Uani d . 1 . . P P2 .41060(14) .81014(9) .34225(9) .0252(2) Uani d . 1 . . P C1 .4169(5) .6567(3) .1922(3) .0257(7) Uani d . 1 . . C C2 .2327(6) .6433(4) .0864(3) .0280(8) Uani d . 1 . . C H5 .2506 .5607 .0116 .034 Uiso calc R 1 . . H H6 .0878 .6345 .1182 .034 Uiso calc R 1 . . H C3 .2269(6) .7569(4) .0413(3) .0296(8) Uani d . 1 . . C H7 .1395 .8277 .0977 .036 Uiso calc R 1 . . H H8 .3787 .7942 .045 .036 Uiso calc R 1 . . H N1 .1233(5) .7040(3) -.0945(3) .0289(7) Uani d . 1 . . N H9 -.0125 .6655 -.0982 .035 Uiso calc R 1 . . H H10 .21 .6437 -.1467 .035 Uiso calc R 1 . . H H11 .1106 .7713 -.1196 .035 Uiso calc R 1 . . H Na1 .8945(2) .65987(14) .36738(14) .0345(4) Uani d . 1 . . Na Na2 .6798(2) .84930(15) .64724(14) .0353(4) Uani d . 1 . . Na O1W .9121(4) .6732(3) .5929(3) .0405(7) Uani d D 1 . . O H11W .8678 .6073 .6026 .061 Uiso d RD 1 . . H H12W 1.0463 .6742 .6015 .061 Uiso d RD 1 . . H O2W 1.0727(4) .9784(3) .6470(3) .0378(6) Uani d D 1 . . O H21W 1.1027 .9302 .5761 .057 Uiso d RD 1 . . H H22W 1.0067 1.0417 .6439 .057 Uiso d RD 1 . . H O3W .3751(4) .6828(3) .5996(3) .0376(6) Uani d D 1 . . O H31W .3694 .6341 .5225 .056 Uiso d RD 1 . . H H32W .3824 .6271 .6307 .056 Uiso d RD 1 . . H O4W .6594(4) .8618(3) .8683(3) .0412(7) Uani d D 1 . . O H41W .7198 .9138 .9368 .062 Uiso d RD 1 . . H H42W .6594 .7917 .8771 .062 Uiso d RD 1 . . H O5W .7798(4) 1.0498(3) 1.1232(3) .0420(7) Uani d D 1 . . O H51W .6547 1.0766 1.1369 .063 Uiso d RD 1 . . H H52W .8225 1.0341 1.1837 .063 Uiso d RD 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 O1 .0276(12) .0292(13) .0377(14) -.0008(10) -.0027(11) .0166(12) O2 .0335(13) .0241(13) .0280(13) -.0036(10) .0025(10) .0072(11) O3 .0307(13) .0319(14) .0315(14) .0014(10) .0100(11) .0142(12) O4 .0246(12) .0290(13) .0339(14) .0004(10) .0050(10) .0101(11) O5 .0285(12) .0322(14) .0275(13) .0023(10) -.0032(10) .0092(11) O6 .0283(12) .0273(13) .0338(14) -.0043(10) .0001(10) .0134(11) O7 .0249(12) .0393(15) .0262(13) -.0019(10) .0036(10) .0124(12) P1 .0237(4) .0244(5) .0260(5) -.0006(3) .0022(4) .0101(4) P2 .0252(5) .0241(5) .0257(5) .0001(4) .0018(4) .0095(4) C1 .0226(16) .0283(19) .0258(18) -.0037(14) .0020(14) .0111(15) C2 .0275(17) .0300(19) .0254(18) -.0009(14) -.0019(14) .0108(16) C3 .0300(18) .0288(19) .0276(19) -.0019(15) -.0042(15) .0101(16) N1 .0266(15) .0324(17) .0296(16) .0000(12) -.0015(12) .0153(14) Na1 .0283(7) .0314(8) .0410(8) -.0003(6) .0046(6) .0116(7) Na2 .0388(8) .0346(8) .0330(8) .0037(6) .0047(6) .0137(7) O1W .0339(14) .0433(16) .0538(18) .0051(12) .0094(13) .0285(15) O2W .0435(15) .0338(15) .0374(15) .0053(12) .0014(12) .0157(12) O3W .0371(14) .0408(16) .0394(15) -.0037(12) .0005(12) .0216(13) O4W .0471(16) .0360(16) .0385(16) .0008(12) -.0022(13) .0137(13) O5W .0445(15) .0444(17) .0402(16) .0007(13) -.0011(13) .0211(14) 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 O1 . 1.519(2) Y P1 O2 . 1.537(2) Y P1 O3 . 1.518(2) Y P2 O4 . 1.514(2) Y P2 O5 . 1.487(2) Y P2 O6 . 1.614(2) Y O6 H3 . .82 ? C1 O7 . 1.451(4) Y O7 H4 . .82 ? C1 P1 . 1.869(3) Y C1 P2 . 1.845(4) Y C1 C2 . 1.536(5) Y C2 C3 . 1.517(5) Y C2 H5 . .97 ? C2 H6 . .97 ? C3 N1 . 1.492(4) Y C3 H7 . .97 ? C3 H8 . .97 ? N1 H9 . .89 ? N1 H10 . .89 ? N1 H11 . .89 ? Na1 O1 . 2.289(3) Y Na1 O3 1_655 2.380(3) Y Na1 O4 1_655 2.386(3) Y Na1 O5 . 2.387(3) Y Na1 O7 . 2.827(3) Y Na1 O1W . 2.487(3) Y Na1 Na2 . 3.357(2) ? Na2 O5 . 2.274(3) Y Na2 O6 2_676 2.456(3) Y Na2 O1W . 2.304(3) Y Na2 O2W . 2.691(3) Y Na2 O3W . 2.401(3) Y Na2 O4W . 2.454(3) Y O1W H11W . .8066 ? O1W H12W . .7994 ? O2W H21W . .7958 ? O2W H22W . .8178 ? O3W H31W . .815 ? O3W H32W . .816 ? O4W H41W . .8076 ? O4W H42W . .809 ? O5W H51W . .81 ? O5W H52W . .7998 ?