#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/01/43/2014351.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_2014351 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2006 _journal_volume 62 _journal_page_first m112 _journal_page_last m115 _publ_section_title ; Ammonium [1-hydroxy-1-phosphono-2-(pyridinum-3-yl)ethyl]phosphonate dihydrate and potassium [1-hydroxy-1-phosphono-2-(pyridinum-3-yl)ethyl]phosphonate dihydrate ; _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _[local]_cod_cif_authors_sg_H-M 'P 21/n' loop_ _publ_author_name 'Stahl, Kenny' 'Oddershede, Jette' 'Preikschat, Herbert' 'Fischer, Erik' 'Bennekou, Jacob S.' _chemical_name_common 'potassium risedronate dihydrate' _chemical_formula_moiety 'K + , C7 H10 N O7 P2 - , 2H2 O' _chemical_formula_sum 'C7 H14 K N O9 P2' _chemical_formula_iupac 'K + , C7 H10 N O7 P2 - , 2H2 O' _chemical_formula_weight 357.23 _symmetry_cell_setting 'monoclinic' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 6.5356(4) _cell_length_b 28.1606(17) _cell_length_c 6.9636(4) _cell_angle_alpha 90.00 _cell_angle_beta 95.9930(10) _cell_angle_gamma 90.00 _cell_volume 1274.62(13) _cell_formula_units_Z 4 _cell_measurement_temperature 118(2) _exptl_crystal_density_diffrn 1.862 _diffrn_ambient_temperature 118(2) loop_ _atom_site_type_symbol _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 K K 0.69496(6) 0.239806(14) 0.88778(6) 0.01217(11) Uani d . 1 . . P P1 0.24087(7) 0.177225(16) 0.87208(6) 0.00835(12) Uani d . 1 . . P P2 -0.03296(7) 0.141948(16) 0.50669(6) 0.00838(12) Uani d . 1 . . O O1 0.42836(18) 0.16194(5) 1.00110(17) 0.0115(3) Uani d . 1 . . O O2 0.26947(19) 0.22005(5) 0.74986(17) 0.0113(3) Uani d . 1 . . O O3 0.05627(19) 0.18658(5) 0.99547(18) 0.0113(3) Uani d D 1 . . H H3 0.075(4) 0.1751(8) 1.100(2) 0.017 Uiso d D 1 . . O O4 -0.14134(19) 0.09669(4) 0.43510(18) 0.0125(3) Uani d . 1 . . O O5 0.07269(19) 0.16763(5) 0.35678(17) 0.0124(3) Uani d . 1 . . O O6 -0.18954(19) 0.17523(5) 0.60046(18) 0.0130(3) Uani d D 1 . . H H6A -0.285(3) 0.1836(8) 0.526(3) 0.019 Uiso d D 1 . . O O7 0.07289(19) 0.08995(4) 0.82602(18) 0.0108(3) Uani d D 1 . . H H7A -0.020(3) 0.1007(8) 0.882(3) 0.016 Uiso d D 1 . . O O8 -0.2488(2) 0.09762(5) 0.04058(19) 0.0143(3) Uani d D 1 . . H H8A -0.342(3) 0.1169(7) 0.034(3) 0.021 Uiso d D 1 . . H H8B -0.207(3) 0.0981(9) 0.155(2) 0.021 Uiso d D 1 . . O O9 0.54096(19) 0.20723(5) 1.33856(18) 0.0122(3) Uani d D 1 . . H H9A 0.604(3) 0.2306(7) 1.305(3) 0.018 Uiso d D 1 . . H H9B 0.513(4) 0.1913(8) 1.240(3) 0.018 Uiso d D 1 . . C C1 0.1551(3) 0.12665(6) 0.7137(2) 0.0081(3) Uani d . 1 . . C C2 0.3496(3) 0.10569(6) 0.6385(3) 0.0108(4) Uani d . 1 . . H H2A 0.4218 0.1313 0.5781 0.013 Uiso calc R 1 . . H H2B 0.4409 0.0942 0.7493 0.013 Uiso calc R 1 . . C C3 0.3134(3) 0.06566(6) 0.4951(3) 0.0104(3) Uani d . 1 . . C C4 0.2587(3) 0.02066(7) 0.5511(3) 0.0117(4) Uani d . 1 . . H H4 0.2412 0.0149 0.6799 0.014 Uiso calc R 1 . . C C5 0.2560(3) -0.00876(7) 0.2362(3) 0.0138(4) Uani d . 1 . . H H5 0.2368 -0.0341 0.1507 0.017 Uiso calc R 1 . . C C6 0.3108(3) 0.03519(7) 0.1713(3) 0.0144(4) Uani d . 1 . . H H6 0.3290 0.0398 0.0419 0.017 Uiso calc R 1 . . C C7 0.3385(3) 0.07252(7) 0.3011(3) 0.0124(4) Uani d . 1 . . H H7 0.3741 0.1024 0.2582 0.015 Uiso calc R 1 . . N N1 0.2307(2) -0.01481(5) 0.4229(2) 0.0109(3) Uani d . 1 . . H H1 0.1953 -0.0423 0.4617 0.013 Uiso calc R 1 . . 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 K 0.01021(19) 0.0124(2) 0.0141(2) -0.00048(13) 0.00189(15) -0.00141(14) P1 0.0079(2) 0.0083(2) 0.0087(2) -0.00003(16) 0.00014(17) -0.00057(16) P2 0.0083(2) 0.0089(2) 0.0078(2) -0.00024(16) 0.00011(17) 0.00022(15) O1 0.0098(6) 0.0125(6) 0.0116(6) 0.0014(5) -0.0015(5) -0.0017(5) O2 0.0123(6) 0.0112(6) 0.0105(6) -0.0010(5) 0.0020(5) -0.0002(5) O3 0.0108(6) 0.0147(7) 0.0083(6) 0.0025(5) 0.0014(5) 0.0013(5) O4 0.0126(6) 0.0126(6) 0.0114(6) -0.0026(5) -0.0024(5) 0.0003(5) O5 0.0139(6) 0.0138(6) 0.0095(6) -0.0018(5) 0.0010(5) 0.0009(5) O6 0.0098(6) 0.0165(7) 0.0120(6) 0.0048(5) -0.0018(5) -0.0004(5) O7 0.0114(6) 0.0096(6) 0.0118(6) 0.0005(5) 0.0034(5) 0.0023(5) O8 0.0128(6) 0.0175(7) 0.0123(6) 0.0030(5) 0.0006(5) -0.0016(5) O9 0.0126(6) 0.0111(6) 0.0124(7) -0.0017(5) -0.0011(5) -0.0017(5) C1 0.0086(8) 0.0089(8) 0.0070(8) -0.0007(6) 0.0014(6) 0.0000(6) C2 0.0080(8) 0.0114(9) 0.0129(9) 0.0002(6) 0.0010(7) -0.0018(7) C3 0.0062(8) 0.0122(9) 0.0129(8) 0.0021(6) 0.0011(7) -0.0006(7) C4 0.0072(8) 0.0157(9) 0.0123(9) 0.0018(7) 0.0014(6) -0.0001(7) C5 0.0119(8) 0.0138(9) 0.0151(9) 0.0004(7) -0.0008(7) -0.0044(7) C6 0.0134(9) 0.0185(10) 0.0114(9) 0.0018(7) 0.0020(7) 0.0002(7) C7 0.0118(8) 0.0120(9) 0.0134(9) 0.0000(7) 0.0018(7) 0.0013(7) N1 0.0082(7) 0.0096(7) 0.0150(8) -0.0005(5) 0.0022(6) 0.0008(6) 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 K O5 4_666 2.7283(13) y K O2 4_666 2.7598(13) y K O9 4_665 2.7599(14) y K O3 1_655 2.8311(13) y K O6 1_655 2.8627(14) y K O2 . 2.8996(13) y K O1 . 2.9588(13) y P1 O1 . 1.5048(12) y P1 O2 . 1.4989(13) y P1 O3 . 1.5747(13) y P2 O4 . 1.5168(13) y P2 O5 . 1.4967(13) y P2 O6 . 1.5785(14) y P1 C1 . 1.8522(17) y P2 C1 . 1.8447(16) y O3 H3 . 0.792(15) n O6 H6A . 0.803(16) n C1 O7 . 1.434(2) y O7 H7A . 0.810(15) n C1 C2 . 1.542(2) y C2 H2A . 0.9800 n C2 H2B . 0.9800 n C2 C3 . 1.508(2) y C3 C4 . 1.384(3) y C4 H4 . 0.9300 n C4 N1 . 1.339(2) y N1 H1 . 0.8600 n N1 C5 . 1.338(2) y C5 H5 . 0.9300 n C5 C6 . 1.378(3) y C6 H6 . 0.9300 n C6 C7 . 1.386(3) y C7 H7 . 0.9300 n C3 C7 . 1.391(2) y O8 H8A . 0.813(16) n O8 H8B . 0.817(16) n O9 H9A . 0.824(16) n O9 H9B . 0.825(16) n _cod_database_code 2014351