#------------------------------------------------------------------------------ #$Date: 2016-04-02 21:59:08 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180812 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/43/2014351.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2014351_Fobs loop_ _publ_author_name 'Stahl, Kenny' 'Oddershede, Jette' 'Preikschat, Herbert' 'Fischer, Erik' 'Bennekou, Jacob S.' _publ_section_title ; Ammonium 1-hydroxy-2-(2-pyridinio)ethane-1,1-diyldiphosphonate dihydrate and potassium 1-hydroxy-2-(2-pyridinio)ethane-1,1-diyldiphosphonate dihydrate ; _journal_coeditor_code GZ1022 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m112 _journal_page_last m115 _journal_volume 62 _journal_year 2006 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 95.993 _cell_angle_gamma 90.000 _cell_length_a 6.5356 _cell_length_b 28.1606 _cell_length_c 6.9636 _exptl_crystal_F_000 736.00 _reflns_d_resolution_high 0.7565 _cod_data_source_file gz1022IIsup3.hkl _cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' K_risedronate_120K in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 150.98 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries 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' loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 2 0 0 18348.26 20201.49 141.03 o 4 0 0 7314.28 7382.84 116.92 o 6 0 0 673.55 656.38 24.81 o 8 0 0 325.94 319.79 28.89 o 1 1 0 2255.07 2449.69 59.40 o 2 1 0 353.48 308.71 19.02 o 3 1 0 1069.27 1144.80 28.64 o 4 1 0 1.32 -3.57 3.80 o 5 1 0 34.02 43.42 8.10 o 6 1 0 392.85 422.82 15.86 o 7 1 0 24.04 30.76 8.05 o 8 1 0 506.63 491.07 27.47 o 0 2 0 6083.50 1165.38 1515.03 o 1 2 0 4429.69 4993.53 30.17 o 2 2 0 1457.63 1637.90 49.26 o 3 2 0 771.70 874.08 34.04 o 4 2 0 616.08 576.57 22.15 o 5 2 0 38.25 35.01 6.34 o 6 2 0 2.82 1.01 3.85 o 7 2 0 736.18 747.81 26.23 o 8 2 0 658.88 675.75 32.07 o 1 3 0 5609.98 6229.86 151.53 o 2 3 0 11592.79 12796.47 109.81 o 3 3 0 20.34 38.97 5.47 o 4 3 0 2386.50 2668.43 77.19 o 5 3 0 471.62 487.40 19.86 o 6 3 0 1382.41 1402.14 28.18 o 7 3 0 24.20 37.69 8.48 o 8 3 0 226.80 223.23 21.69 o 0 4 0 2063.65 2113.69 123.19 o 1 4 0 321.01 386.73 10.26 o 2 4 0 14890.58 16976.46 239.07 o 3 4 0 618.49 593.78 18.28 o 4 4 0 1463.56 1644.74 43.19 o 5 4 0 2628.78 2787.48 50.04 o 6 4 0 12.22 12.08 4.91 o 7 4 0 3520.34 3452.86 75.62 o 8 4 0 104.06 124.04 17.56 o 1 5 0 1528.29 1552.56 47.67 o 2 5 0 194.34 178.33 9.65 o 3 5 0 158.50 160.76 7.81 o 4 5 0 320.72 343.12 12.67 o 5 5 0 3.79 3.86 4.18 o 6 5 0 1140.05 1195.76 31.76 o 7 5 0 1.22 4.86 6.98 o 8 5 0 170.16 179.12 20.63 o 0 6 0 1906.36 1715.04 101.27 o 1 6 0 1418.42 1568.78 77.46 o 2 6 0 1632.50 2020.94 53.96 o 3 6 0 618.14 744.01 15.97 o 4 6 0 3775.73 4228.48 83.95 o 5 6 0 1446.24 1499.50 31.43 o 6 6 0 2935.13 2933.56 40.70 o 7 6 0 20.40 21.41 9.10 o 8 6 0 477.42 444.41 27.58 o 1 7 0 5264.31 5037.31 320.53 o 2 7 0 453.96 458.81 20.43 o 3 7 0 210.24 285.06 9.99 o 4 7 0 3434.56 3737.00 99.14 o 5 7 0 3265.88 3542.00 52.66 o 6 7 0 692.06 708.30 20.53 o 7 7 0 5.30 4.19 7.37 o 8 7 0 152.74 168.25 20.69 o 0 8 0 0.64 2.85 3.42 o 1 8 0 2796.06 2815.54 199.01 o 2 8 0 1019.67 1188.97 43.31 o 3 8 0 94.67 85.59 6.27 o 4 8 0 10.92 17.88 4.73 o 5 8 0 37.02 43.68 7.04 o 6 8 0 789.32 813.16 45.71 o 7 8 0 241.32 221.31 20.48 o 8 8 0 2.11 -2.52 8.20 o 1 9 0 1074.07 1008.42 74.36 o 2 9 0 37.28 50.95 6.47 o 3 9 0 25.59 17.93 3.62 o 4 9 0 9247.16 10030.96 299.92 o 5 9 0 948.86 966.69 28.26 o 6 9 0 1153.90 1081.51 33.79 o 7 9 0 517.61 518.33 27.49 o 8 9 0 25.40 38.56 12.73 o 0 10 0 1135.06 1045.43 35.53 o 1 10 0 3861.76 3479.51 302.68 o 2 10 0 597.08 614.48 20.23 o 3 10 0 746.91 760.83 41.82 o 4 10 0 10.53 13.22 4.47 o 5 10 0 3695.60 3635.90 56.38 o 6 10 0 1187.15 1159.46 35.34 o 7 10 0 42.80 46.42 11.86 o 8 10 0 1308.11 1223.84 45.16 o 1 11 0 1823.38 1786.15 156.42 o 2 11 0 27.80 22.68 5.30 o 3 11 0 4069.68 4292.31 125.63 o 4 11 0 2299.25 2304.55 144.66 o 5 11 0 367.64 378.00 19.73 o 6 11 0 9.12 8.21 6.63 o 7 11 0 1860.59 1833.71 51.00 o 8 11 0 721.77 684.89 34.93 o 0 12 0 13653.80 12368.80 132.42 o 1 12 0 21.49 7.66 3.86 o 2 12 0 3337.05 3238.98 197.97 o 3 12 0 790.31 729.74 37.48 o 4 12 0 138.32 139.19 12.84 o 5 12 0 1454.96 1445.34 37.09 o 6 12 0 1031.32 948.21 33.00 o 7 12 0 489.21 500.39 28.06 o 8 12 0 77.15 101.52 17.40 o 1 13 0 21.28 18.96 5.19 o 2 13 0 125.48 97.31 9.59 o 3 13 0 2283.44 2205.07 119.92 o 4 13 0 209.29 190.03 19.74 o 5 13 0 371.65 366.59 20.06 o 6 13 0 1869.70 1805.78 45.50 o 7 13 0 296.02 291.78 23.33 o 8 13 0 100.42 114.87 18.67 o 0 14 0 4658.19 3714.35 78.42 o 1 14 0 2317.52 2263.36 196.23 o 2 14 0 6624.34 6041.88 461.28 o 3 14 0 2839.80 2809.39 145.20 o 4 14 0 16.92 20.35 7.23 o 5 14 0 997.74 915.07 30.79 o 6 14 0 322.41 329.39 21.05 o 7 14 0 187.63 173.74 20.38 o 1 15 0 44.21 42.17 7.23 o 2 15 0 1267.83 1135.47 98.76 o 3 15 0 9.16 8.66 5.54 o 4 15 0 117.57 133.76 13.81 o 5 15 0 585.28 566.41 25.19 o 6 15 0 1316.08 1203.43 54.48 o 7 15 0 8.91 1.99 7.75 o 0 16 0 366.06 277.36 24.89 o 1 16 0 0.13 -1.54 3.45 o 2 16 0 804.10 748.99 67.07 o 3 16 0 798.80 639.87 29.68 o 4 16 0 31.92 27.31 8.24 o 5 16 0 4239.21 4082.15 154.30 o 6 16 0 381.40 362.13 22.80 o 7 16 0 158.35 139.03 18.93 o 1 17 0 469.77 423.40 30.37 o 2 17 0 977.07 929.37 99.78 o 3 17 0 38.61 32.05 8.18 o 4 17 0 616.79 549.01 30.31 o 5 17 0 179.06 181.36 17.41 o 6 17 0 2.13 0.61 5.63 o 7 17 0 10.27 18.09 9.95 o 0 18 0 97.83 53.38 15.34 o 1 18 0 80.41 73.29 11.91 o 2 18 0 1462.55 1372.14 99.23 o 3 18 0 37.79 36.79 8.92 o 4 18 0 59.30 63.15 11.33 o 5 18 0 678.08 618.05 33.81 o 6 18 0 501.88 501.54 23.61 o 7 18 0 201.00 200.53 22.41 o 1 19 0 1002.20 1021.47 47.40 o 2 19 0 13.33 26.79 7.91 o 3 19 0 1347.27 1289.58 94.20 o 4 19 0 673.92 645.89 42.23 o 5 19 0 267.53 264.61 21.79 o 6 19 0 30.38 28.00 8.84 o 7 19 0 3.86 5.31 8.42 o 0 20 0 317.73 275.95 29.43 o 1 20 0 1209.79 1285.78 66.96 o 2 20 0 2857.57 2574.19 356.25 o 3 20 0 8.35 9.59 6.71 o 4 20 0 266.21 247.17 33.72 o 5 20 0 91.45 93.38 14.49 o 6 20 0 345.21 342.30 20.57 o 7 20 0 824.81 797.79 42.95 o 1 21 0 2084.85 1996.30 96.65 o 2 21 0 169.82 154.26 15.10 o 3 21 0 1719.30 1647.29 119.86 o 4 21 0 67.31 72.61 12.82 o 5 21 0 163.10 156.57 17.88 o 6 21 0 52.56 43.68 10.25 o 7 21 0 112.52 101.92 18.37 o 0 22 0 1665.01 1464.30 64.96 o 1 22 0 7620.02 7327.33 378.24 o 2 22 0 32.60 26.13 8.49 o 3 22 0 967.22 882.61 71.32 o 4 22 0 766.93 747.86 37.08 o 5 22 0 983.45 870.54 81.95 o 6 22 0 256.96 262.12 20.47 o 1 23 0 1169.16 1131.10 51.50 o 2 23 0 213.89 186.36 16.91 o 3 23 0 2352.29 2176.90 174.34 o 4 23 0 81.39 77.53 13.84 o 5 23 0 651.19 606.44 30.13 o 6 23 0 106.83 97.81 14.40 o 0 24 0 418.79 414.01 38.51 o 1 24 0 332.71 309.07 24.67 o 2 24 0 77.03 73.00 12.33 o 3 24 0 825.38 692.88 60.67 o 4 24 0 494.10 445.73 29.35 o 5 24 0 267.50 271.48 19.39 o 6 24 0 24.60 23.46 9.22 o 1 25 0 2562.89 2434.40 81.00 o 2 25 0 590.10 562.73 28.04 o 3 25 0 57.09 59.27 11.98 o 4 25 0 9.95 12.14 8.27 o 5 25 0 1199.98 1203.21 74.01 o 6 25 0 76.44 60.30 12.62 o 0 26 0 4081.43 3715.91 112.39 o 1 26 0 3010.87 2943.95 71.66 o 2 26 0 483.87 457.80 30.25 o 3 26 0 4143.15 3769.46 229.80 o 4 26 0 999.64 971.71 90.91 o 5 26 0 7.61 14.25 7.81 o 6 26 0 471.30 438.80 34.54 o 1 27 0 104.54 124.14 13.89 o 2 27 0 766.41 710.43 38.13 o 3 27 0 345.16 339.74 23.17 o 4 27 0 96.15 105.89 13.93 o 5 27 0 419.91 405.05 31.35 o 0 28 0 1270.29 1212.92 68.09 o 1 28 0 538.58 572.70 34.20 o 2 28 0 81.76 85.73 13.29 o 3 28 0 7.42 7.46 6.41 o 4 28 0 786.14 758.60 52.98 o 5 28 0 3.10 7.08 7.22 o 1 29 0 63.04 83.57 17.40 o 2 29 0 167.73 178.32 17.97 o 3 29 0 1086.98 1133.77 68.53 o 4 29 0 0.30 1.25 6.51 o 5 29 0 161.61 178.49 18.96 o 0 30 0 207.26 187.52 33.97 o 1 30 0 547.92 505.43 34.03 o 2 30 0 9.65 10.18 10.30 o 3 30 0 397.18 373.40 24.57 o 4 30 0 508.17 531.59 26.02 o 5 30 0 483.97 510.28 32.65 o 1 31 0 29.48 38.81 13.94 o 2 31 0 234.45 261.36 28.77 o 3 31 0 357.70 376.39 33.63 o 4 31 0 81.03 93.99 13.91 o 0 32 0 687.55 726.12 58.38 o 1 32 0 52.90 61.02 16.27 o 2 32 0 0.43 0.72 9.31 o 3 32 0 582.38 595.33 31.04 o 4 32 0 648.78 692.27 35.15 o 1 33 0 18.39 22.79 12.84 o 2 33 0 178.62 193.60 26.62 o 3 33 0 0.87 16.83 11.94 o 0 34 0 375.14 382.08 45.08 o 1 34 0 199.59 211.29 28.00 o 2 34 0 13.04 17.07 11.94 o 3 34 0 345.18 376.04 34.69 o 1 35 0 646.60 672.10 42.72 o 2 35 0 204.02 205.00 34.83 o 0 36 0 1086.29 1080.18 76.38 o 1 36 0 68.18 75.59 18.45 o 2 36 0 1990.08 2059.00 79.83 o -7 0 1 1285.68 1301.61 46.70 o -5 0 1 3921.10 3943.66 91.41 o -3 0 1 348.82 347.96 20.50 o -1 0 1 4814.38 5557.46 174.68 o 1 0 1 3251.44 3701.34 36.19 o 3 0 1 1676.03 1711.56 107.61 o 5 0 1 1.04 -0.58 5.03 o 7 0 1 543.19 503.67 31.94 o -8 1 1 4.57 6.84 7.90 o -7 1 1 121.88 130.38 15.61 o -6 1 1 663.65 669.23 30.54 o -5 1 1 1860.59 1867.30 44.83 o -4 1 1 353.43 399.36 18.26 o -3 1 1 6551.98 6878.09 73.88 o -2 1 1 625.53 647.86 18.08 o -1 1 1 844.95 781.82 21.91 o 0 1 1 4381.42 4741.07 76.63 o 1 1 1 30.38 25.21 1.65 o 2 1 1 1072.72 1302.15 26.90 o 3 1 1 672.13 828.53 28.50 o 4 1 1 81.27 85.71 6.80 o 5 1 1 3465.75 3455.66 71.84 o 6 1 1 783.24 755.10 41.86 o 7 1 1 46.06 47.63 9.59 o 8 1 1 1.77 -5.89 12.44 o -8 2 1 789.77 801.79 33.77 o -7 2 1 976.70 1019.59 29.28 o -6 2 1 296.11 291.57 17.19 o -5 2 1 2767.57 2785.32 54.62 o -4 2 1 17.11 8.15 4.84 o -3 2 1 4881.64 5704.84 56.72 o -2 2 1 313.24 283.49 10.40 o -1 2 1 3275.29 3397.76 104.78 o 0 2 1 2902.60 2963.34 62.09 o 1 2 1 307.91 317.97 5.02 o 2 2 1 11118.39 12686.20 203.64 o 3 2 1 0.45 4.26 2.35 o 4 2 1 1033.63 1148.38 20.36 o 5 2 1 37.25 35.75 6.03 o 6 2 1 1518.69 1557.18 35.25 o 7 2 1 109.14 127.68 14.13 o 8 2 1 128.45 128.61 17.94 o -8 3 1 361.23 352.58 23.82 o -7 3 1 7.94 11.93 6.59 o -6 3 1 1499.56 1487.97 37.00 o -5 3 1 200.96 216.55 16.82 o -4 3 1 1598.83 1666.21 51.97 o -3 3 1 596.03 607.17 22.85 o -2 3 1 1921.18 1841.88 26.17 o -1 3 1 704.91 763.16 33.27 o 0 3 1 1155.30 1118.96 45.15 o 1 3 1 625.26 640.68 9.94 o 2 3 1 9161.21 9869.71 186.56 o 3 3 1 4035.06 4580.74 64.64 o 4 3 1 98.56 114.12 7.64 o 5 3 1 1132.25 1143.14 27.53 o 6 3 1 2937.20 2826.85 98.35 o 7 3 1 1505.41 1544.13 51.58 o 8 3 1 62.92 68.41 14.03 o -8 4 1 128.12 156.10 18.67 o -7 4 1 523.30 497.02 27.47 o -6 4 1 762.47 743.57 26.64 o -5 4 1 1110.68 909.16 106.67 o -4 4 1 93.47 101.36 9.17 o -3 4 1 1252.56 1396.63 24.52 o -2 4 1 16957.09 19751.79 159.71 o -1 4 1 18665.12 18395.41 930.22 o 0 4 1 1743.64 1768.65 86.65 o 1 4 1 1337.12 1259.58 13.35 o 2 4 1 6999.69 7630.50 80.10 o 3 4 1 6626.38 7218.93 123.52 o 4 4 1 1017.15 1036.49 28.80 o 5 4 1 81.03 89.26 8.14 o 6 4 1 312.98 328.60 16.95 o 7 4 1 104.44 117.83 13.62 o 8 4 1 79.29 90.67 15.98 o -8 5 1 0.01 3.05 8.38 o -7 5 1 435.88 416.85 22.94 o -6 5 1 446.30 465.95 21.72 o -5 5 1 4920.52 4925.31 158.66 o -4 5 1 6.48 10.86 4.53 o -3 5 1 2243.27 2454.14 33.00 o -2 5 1 4664.78 5229.09 117.39 o -1 5 1 7348.39 7205.69 407.99 o 0 5 1 1008.46 1077.33 51.27 o 1 5 1 12230.81 13313.40 192.26 o 2 5 1 717.23 821.28 13.98 o 3 5 1 266.26 298.03 10.47 o 4 5 1 1753.21 1871.59 32.73 o 5 5 1 51.58 47.02 7.07 o 6 5 1 127.40 129.78 12.64 o 7 5 1 1448.85 1477.95 45.10 o 8 5 1 96.57 88.99 15.98 o -8 6 1 200.08 225.62 21.91 o -7 6 1 30.01 28.92 9.60 o -6 6 1 508.73 506.53 19.07 o -5 6 1 445.12 458.92 19.81 o -4 6 1 0.25 3.12 3.93 o -3 6 1 109.64 146.42 9.29 o -2 6 1 5395.66 5457.31 249.35 o -1 6 1 1565.55 1399.95 93.80 o 0 6 1 0.11 0.79 1.90 o 1 6 1 3065.48 3619.94 72.39 o 2 6 1 4088.23 4474.34 60.25 o 3 6 1 5101.99 5428.09 101.11 o 4 6 1 4211.22 4597.28 86.84 o 5 6 1 12.06 10.13 4.28 o 6 6 1 623.52 629.58 22.86 o 7 6 1 18.87 17.75 8.57 o 8 6 1 1360.25 1257.85 45.92 o -8 7 1 15.61 7.03 9.26 o -7 7 1 5.69 2.98 6.94 o -6 7 1 25.71 38.09 8.97 o -5 7 1 5967.78 5545.86 265.49 o -4 7 1 2236.38 2378.67 38.73 o -3 7 1 10756.44 11575.52 180.12 o -2 7 1 234.70 227.55 12.96 o -1 7 1 17140.25 16508.75 894.75 o 0 7 1 4477.63 4268.85 207.01 o 1 7 1 12424.45 12540.98 276.11 o 2 7 1 532.59 514.82 10.96 o 3 7 1 6.43 22.80 3.87 o 4 7 1 1240.58 1260.40 83.25 o 5 7 1 228.29 238.12 11.77 o 6 7 1 18.56 23.61 6.97 o 7 7 1 287.50 286.88 22.50 o 8 7 1 6.02 7.27 9.23 o -8 8 1 893.66 884.87 37.02 o -7 8 1 21.81 19.97 9.06 o -6 8 1 375.06 353.01 19.81 o -5 8 1 0.73 -1.45 4.43 o -4 8 1 835.53 850.22 23.99 o -3 8 1 1249.13 1306.41 39.54 o -2 8 1 3333.44 3658.16 266.33 o -1 8 1 1311.70 1407.86 58.63 o 0 8 1 182.85 248.07 12.30 o 1 8 1 7593.71 7384.64 298.19 o 2 8 1 1136.57 1466.85 18.51 o 3 8 1 2154.72 2374.53 31.21 o 4 8 1 7.35 10.88 3.80 o 5 8 1 5894.85 6230.71 113.57 o 6 8 1 577.76 569.78 26.81 o 7 8 1 782.74 765.90 33.68 o 8 8 1 134.53 94.68 17.40 o -8 9 1 494.61 469.08 28.30 o -7 9 1 950.70 971.89 34.91 o -6 9 1 610.27 608.14 25.62 o -5 9 1 18.19 21.41 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