#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/81/2208117.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_2208117_Fobs loop_ _publ_author_name 'Hudock, Michael P.' 'Cao, Rong' 'Zhang, Yonghui' 'Wilson, Scott R.' 'Oldfield, Eric' _publ_section_title ; 1-Hydroxy-1-phosphono-2-(trimethylarsonium-1-yl)ethanephosphonate monohydrate ; _journal_coeditor_code LH6574 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o843 _journal_page_last o845 _journal_volume 62 _journal_year 2006 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 97.284 _cell_angle_gamma 90.000 _cell_length_a 7.1714 _cell_length_b 10.4866 _cell_length_c 16.8491 _exptl_crystal_F_000 696.00 _reflns_d_resolution_high 0.7481 _[local]_cod_data_source_file lh6574Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' g55e80f in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 191.21 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -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 1 0 0 9371.46 9635.52 380.86 o 2 0 0 22960.73 23482.75 527.76 o 3 0 0 11736.69 12859.78 316.14 o 4 0 0 9.84 18.78 9.32 o 5 0 0 492.00 451.20 37.73 o 6 0 0 302.33 259.07 77.81 o 7 0 0 530.81 537.61 66.03 o 8 0 0 1053.88 939.62 151.33 o 9 0 0 378.64 255.05 94.62 o 1 1 0 12771.57 12384.32 311.91 o 2 1 0 912.67 924.75 26.26 o 3 1 0 10428.94 10538.86 226.90 o 4 1 0 3604.38 3774.13 73.88 o 5 1 0 716.08 693.48 35.60 o 6 1 0 1780.21 1768.92 66.62 o 7 1 0 1957.08 1951.96 78.54 o 8 1 0 6.26 17.44 32.93 o 9 1 0 323.42 259.38 88.04 o 0 2 0 20042.00 16868.56 1269.62 o 1 2 0 8552.57 8814.76 221.93 o 2 2 0 2795.40 3042.07 68.19 o 3 2 0 3803.94 3784.45 97.56 o 4 2 0 296.26 273.99 19.96 o 5 2 0 2682.84 2745.84 63.36 o 6 2 0 83.61 74.08 23.56 o 7 2 0 1738.26 1741.68 69.36 o 8 2 0 64.31 46.32 32.71 o 9 2 0 460.91 367.70 99.02 o 1 3 0 1017.18 789.83 20.74 o 2 3 0 2099.42 2054.68 48.01 o 3 3 0 4439.97 4580.49 101.68 o 4 3 0 18322.80 18451.11 452.78 o 5 3 0 1473.18 1433.68 45.55 o 6 3 0 6345.69 6613.06 204.83 o 7 3 0 2309.83 2294.47 87.26 o 8 3 0 358.42 321.56 71.32 o 9 3 0 519.42 340.76 96.08 o 0 4 0 19937.33 19322.21 720.61 o 1 4 0 6430.96 6820.15 149.56 o 2 4 0 6071.77 6324.89 139.15 o 3 4 0 8235.50 8552.56 187.39 o 4 4 0 1410.11 1371.09 42.83 o 5 4 0 4484.77 4448.95 117.39 o 6 4 0 204.66 227.15 30.07 o 7 4 0 1997.13 1954.70 98.11 o 8 4 0 984.13 908.51 94.09 o 9 4 0 26.84 23.08 59.70 o 1 5 0 7444.38 7364.16 161.16 o 2 5 0 503.07 485.81 23.06 o 3 5 0 439.43 412.85 16.77 o 4 5 0 1977.17 2037.08 60.02 o 5 5 0 400.21 378.09 27.72 o 6 5 0 70.24 52.34 19.06 o 7 5 0 179.80 120.69 49.91 o 8 5 0 2.47 14.40 39.83 o 0 6 0 8456.80 8360.43 345.50 o 1 6 0 1077.96 1105.88 30.43 o 2 6 0 12500.61 12732.29 275.73 o 3 6 0 1429.11 1507.68 40.24 o 4 6 0 4607.91 4678.21 123.19 o 5 6 0 2759.14 2762.32 79.89 o 6 6 0 95.95 89.21 24.05 o 7 6 0 456.69 345.41 113.75 o 8 6 0 645.77 759.89 85.81 o 1 7 0 6100.90 6330.47 141.27 o 2 7 0 5865.47 6092.64 136.56 o 3 7 0 789.27 751.64 37.05 o 4 7 0 3865.52 3937.00 107.38 o 5 7 0 517.18 530.64 32.83 o 6 7 0 734.11 694.14 66.42 o 7 7 0 37.74 20.62 46.04 o 8 7 0 108.66 2.91 52.45 o 0 8 0 148.11 100.65 29.04 o 1 8 0 19.26 4.48 12.81 o 2 8 0 460.30 422.39 21.64 o 3 8 0 2828.86 2811.86 93.52 o 4 8 0 249.16 226.81 39.31 o 5 8 0 5595.54 5610.36 189.09 o 6 8 0 315.02 264.07 57.31 o 7 8 0 825.65 860.26 83.45 o 1 9 0 1470.76 1584.66 48.43 o 2 9 0 4175.35 4443.36 108.60 o 3 9 0 558.00 487.07 44.03 o 4 9 0 1513.24 1508.02 102.57 o 5 9 0 203.71 179.92 54.11 o 6 9 0 381.83 393.96 90.32 o 7 9 0 4.97 26.13 55.99 o 0 10 0 5531.45 6040.11 213.92 o 1 10 0 39.54 16.62 18.83 o 2 10 0 2048.47 2247.16 65.52 o 3 10 0 1535.33 1557.26 74.28 o 4 10 0 417.43 461.39 40.92 o 5 10 0 1904.95 2108.52 99.39 o 6 10 0 26.88 9.78 39.48 o 1 11 0 3396.98 3678.66 99.54 o 2 11 0 618.51 718.35 50.67 o 3 11 0 1038.25 1121.51 62.42 o 4 11 0 72.39 79.89 34.71 o 5 11 0 0.50 27.06 43.36 o 0 12 0 1261.67 1357.21 69.42 o 1 12 0 2.15 27.45 30.42 o 2 12 0 1795.26 1765.23 86.24 o 3 12 0 192.01 212.68 38.26 o 4 12 0 290.27 372.95 66.84 o 1 13 0 270.51 312.19 38.82 o 2 13 0 44.14 46.33 46.61 o 3 13 0 195.68 231.57 86.72 o 0 14 0 555.32 614.91 79.19 o -9 1 1 0.94 -6.65 44.27 o -8 1 1 257.63 193.53 58.05 o -7 1 1 2.45 -1.80 24.01 o -6 1 1 1485.52 1413.25 60.53 o -5 1 1 676.96 714.99 27.85 o -4 1 1 45.47 45.45 10.15 o -3 1 1 919.23 1036.14 30.33 o -2 1 1 967.34 960.00 26.90 o -1 1 1 4560.13 4652.74 113.89 o 0 1 1 593.68 543.83 18.15 o 1 1 1 3854.56 3964.55 85.70 o 2 1 1 8691.50 9146.02 170.05 o 3 1 1 276.07 315.82 10.90 o 4 1 1 1330.35 1380.80 30.65 o 5 1 1 751.00 798.55 30.14 o 6 1 1 343.86 321.40 57.96 o 7 1 1 186.26 137.08 28.29 o 8 1 1 68.95 104.12 51.63 o 9 1 1 62.24 50.58 40.94 o -9 2 1 13.46 25.30 41.15 o -8 2 1 306.61 254.91 72.47 o -7 2 1 226.24 241.80 63.85 o -6 2 1 408.31 310.14 26.19 o -5 2 1 1063.75 972.28 39.01 o -4 2 1 38.10 42.87 10.71 o -3 2 1 52.51 52.52 11.90 o -2 2 1 2788.29 2714.01 61.24 o -1 2 1 4655.26 4742.06 103.37 o 0 2 1 10702.89 10613.77 236.06 o 1 2 1 1.27 5.97 4.30 o 2 2 1 331.72 316.18 10.89 o 3 2 1 326.03 331.88 12.33 o 4 2 1 305.35 291.15 14.00 o 5 2 1 3481.99 3634.23 81.04 o 6 2 1 1.82 -3.02 24.86 o 7 2 1 15.58 27.87 32.65 o 8 2 1 47.28 61.08 38.32 o 9 2 1 90.10 57.25 64.24 o -9 3 1 9.31 30.72 42.16 o -8 3 1 53.27 46.25 32.18 o -7 3 1 286.31 276.98 64.43 o -6 3 1 108.25 78.59 23.10 o -5 3 1 21.91 12.73 15.52 o -4 3 1 31.03 50.39 13.39 o -3 3 1 279.04 264.42 12.75 o -2 3 1 1693.63 1592.69 38.14 o -1 3 1 1538.94 1430.31 33.93 o 0 3 1 1329.93 1443.68 34.00 o 1 3 1 56.80 47.08 6.20 o 2 3 1 4516.50 4535.22 100.03 o 3 3 1 38.87 27.71 8.15 o 4 3 1 0.82 -2.89 12.49 o 5 3 1 133.06 127.21 14.05 o 6 3 1 779.53 775.46 49.20 o 7 3 1 31.76 25.14 27.74 o 8 3 1 23.07 22.22 44.68 o 9 3 1 1.20 2.85 64.22 o -9 4 1 177.89 76.41 50.76 o -8 4 1 143.46 103.34 37.48 o -7 4 1 9.18 -29.87 29.87 o -6 4 1 642.74 651.64 49.92 o -5 4 1 155.30 159.11 20.20 o -4 4 1 2899.51 2935.86 79.97 o -3 4 1 88.71 107.22 9.91 o -2 4 1 1345.96 1268.00 32.56 o -1 4 1 2165.87 2203.26 51.75 o 0 4 1 1398.56 1527.82 36.63 o 1 4 1 3.28 6.75 7.61 o 2 4 1 228.30 242.58 12.59 o 3 4 1 635.41 585.55 18.77 o 4 4 1 1046.92 1049.47 35.33 o 5 4 1 4.49 -6.84 14.55 o 6 4 1 66.75 59.11 17.65 o 7 4 1 312.78 248.70 42.15 o 8 4 1 1025.66 927.13 105.79 o 9 4 1 660.41 505.26 128.70 o -8 5 1 1.76 13.99 36.94 o -7 5 1 798.85 763.75 48.51 o -6 5 1 60.89 44.71 18.58 o -5 5 1 149.66 131.55 23.55 o -4 5 1 3.94 22.89 15.79 o -3 5 1 516.38 449.07 17.57 o -2 5 1 208.57 171.11 12.30 o -1 5 1 194.33 159.49 10.64 o 0 5 1 30.76 25.23 8.60 o 1 5 1 1152.84 1059.10 28.67 o 2 5 1 1233.01 1282.69 33.37 o 3 5 1 85.50 95.17 11.06 o 4 5 1 375.80 370.98 21.41 o 5 5 1 346.19 358.34 24.13 o 6 5 1 1276.47 1334.17 41.87 o 7 5 1 270.10 200.78 54.38 o 8 5 1 74.89 12.91 39.76 o -8 6 1 1.27 -2.83 49.83 o -7 6 1 170.72 115.26 50.53 o -6 6 1 104.47 71.87 23.52 o -5 6 1 465.68 485.13 49.48 o -4 6 1 78.68 65.22 18.23 o -3 6 1 47.73 39.16 12.24 o -2 6 1 6.28 4.47 11.52 o -1 6 1 68.01 52.23 10.87 o 0 6 1 2224.06 2199.01 53.05 o 1 6 1 1898.29 1883.12 46.78 o 2 6 1 19.93 7.23 11.33 o 3 6 1 210.52 207.48 16.09 o 4 6 1 2.46 14.02 17.32 o 5 6 1 437.82 413.23 28.24 o 6 6 1 440.22 483.79 29.27 o 7 6 1 42.88 5.12 37.35 o 8 6 1 0.28 34.89 49.98 o -8 7 1 454.26 297.83 124.64 o -7 7 1 45.87 37.32 41.26 o -6 7 1 329.35 253.24 47.90 o -5 7 1 6.90 7.11 24.29 o -4 7 1 1479.89 1488.94 52.67 o -3 7 1 77.78 79.66 14.17 o -2 7 1 91.55 92.07 12.92 o -1 7 1 60.97 57.42 12.54 o 0 7 1 1475.56 1358.02 47.76 o 1 7 1 713.48 661.92 22.57 o 2 7 1 1945.02 1914.13 49.27 o 3 7 1 428.80 475.24 21.48 o 4 7 1 2007.21 1995.77 65.31 o 5 7 1 268.51 231.94 34.37 o 6 7 1 163.83 185.38 25.66 o 7 7 1 38.96 8.18 56.12 o 8 7 1 147.68 71.76 51.78 o -7 8 1 185.44 91.24 65.33 o -6 8 1 156.07 107.24 32.72 o -5 8 1 95.91 67.21 29.51 o -4 8 1 134.92 83.40 23.10 o -3 8 1 0.57 9.08 19.08 o -2 8 1 21.89 12.78 14.49 o -1 8 1 380.54 379.16 21.66 o 0 8 1 272.39 219.78 17.03 o 1 8 1 2400.04 2308.57 57.88 o 2 8 1 1801.48 1927.57 50.85 o 3 8 1 362.69 393.25 34.85 o 4 8 1 386.08 446.05 40.29 o 5 8 1 47.91 14.11 31.19 o 6 8 1 81.40 116.96 25.79 o 7 8 1 47.68 61.51 46.26 o -7 9 1 22.02 24.10 55.54 o -6 9 1 10.26 0.38 33.11 o -5 9 1 546.53 451.02 65.02 o -4 9 1 8.62 58.82 27.50 o -3 9 1 1644.72 1704.41 63.71 o -2 9 1 477.86 422.82 32.50 o -1 9 1 385.24 445.62 23.87 o 0 9 1 3.99 27.50 20.39 o 1 9 1 183.37 217.88 18.75 o 2 9 1 409.38 411.51 23.95 o 3 9 1 8.60 11.93 29.82 o 4 9 1 30.67 33.85 26.05 o 5 9 1 17.42 39.91 30.18 o 6 9 1 13.16 0.20 26.80 o 7 9 1 141.68 214.84 45.26 o -6 10 1 133.43 132.56 47.39 o -5 10 1 228.45 162.18 45.31 o -4 10 1 196.94 175.46 55.12 o -3 10 1 14.99 16.06 25.20 o -2 10 1 2026.34 2015.75 60.62 o -1 10 1 306.52 281.18 23.39 o 0 10 1 2029.08 1991.48 59.43 o 1 10 1 265.08 305.94 22.57 o 2 10 1 75.65 97.42 25.92 o 3 10 1 2.02 17.19 39.31 o 4 10 1 477.03 533.01 43.51 o 5 10 1 109.85 115.15 37.65 o 6 10 1 175.85 161.33 30.99 o -5 11 1 301.96 333.22 43.10 o -4 11 1 37.66 -23.02 68.62 o -3 11 1 3473.03 3797.08 148.20 o -2 11 1 1271.07 1339.30 56.59 o -1 11 1 3.53 6.62 22.03 o 0 11 1 14.76 11.48 22.00 o 1 11 1 71.77 53.46 24.89 o 2 11 1 145.02 127.61 26.58 o 3 11 1 400.04 414.13 43.14 o 4 11 1 242.46 279.33 72.97 o 5 11 1 171.75 137.01 45.30 o -4 12 1 87.61 117.62 44.59 o -3 12 1 5.82 50.32 39.41 o -2 12 1 55.79 74.98 36.84 o -1 12 1 182.38 150.47 26.97 o 0 12 1 86.39 105.93 29.92 o 1 12 1 791.73 862.28 44.37 o 2 12 1 938.35 1013.25 74.47 o 3 12 1 475.03 531.12 65.03 o 4 12 1 1032.70 1152.15 66.61 o -3 13 1 197.17 172.02 42.53 o -2 13 1 140.53 130.82 57.81 o -1 13 1 12.39 4.45 40.77 o 0 13 1 155.70 247.46 41.99 o 1 13 1 58.84 60.01 35.73 o 2 13 1 217.08 215.55 46.41 o 3 13 1 5.19 33.79 42.59 o 0 14 1 446.95 482.95 53.51 o -9 0 2 1504.26 1329.51 212.85 o -8 0 2 1432.38 1467.91 161.69 o -7 0 2 245.73 285.44 119.00 o -6 0 2 6885.18 7193.39 352.90 o -5 0 2 6351.66 6607.14 352.02 o -4 0 2 1857.89 1768.54 60.81 o -3 0 2 4938.75 5584.85 184.83 o -2 0 2 5597.58 5764.31 189.05 o -1 0 2 2172.31 2208.36 69.45 o 0 0 2 15253.37 15340.19 711.52 o 1 0 2 8865.90 8786.96 263.92 o 2 0 2 9180.48 9462.40 284.71 o 3 0 2 540.96 466.46 21.42 o 4 0 2 6803.37 7313.44 225.70 o 5 0 2 5016.10 5261.46 267.82 o 6 0 2 4.63 -27.85 31.96 o 7 0 2 1044.98 1141.02 127.66 o 8 0 2 27.30 0.81 51.05 o 9 0 2 17.46 73.47 61.26 o -9 1 2 310.29 263.09 70.82 o -8 1 2 205.63 235.34 81.61 o -7 1 2 782.09 666.34 80.74 o -6 1 2 16.45 -18.44 28.17 o -5 1 2 6829.90 7378.28 223.98 o -4 1 2 6104.22 6238.62 158.03 o -3 1 2 7958.38 8283.55 243.98 o -2 1 2 24937.23 26108.10 699.75 o -1 1 2 1434.78 1616.03 39.89 o 0 1 2 6675.28 6712.63 145.85 o 1 1 2 27654.64 27055.94 497.55 o 2 1 2 961.32 1101.20 23.69 o 3 1 2 8979.58 9589.05 174.99 o 4 1 2 433.50 455.48 14.94 o 5 1 2 2962.42 3208.16 72.35 o 6 1 2 1269.33 1258.11 69.91 o 7 1 2 1511.44 1539.26 72.56 o 8 1 2 1085.18 1154.46 130.10 o 9 1 2 74.67 46.56 48.76 o -9 2 2 1190.87 1229.94 147.88 o -8 2 2 1047.28 912.13 63.90 o -7 2 2 345.87 374.83 42.21 o -6 2 2 2455.03 2463.23 86.33 o -5 2 2 2246.64 2150.24 62.19 o -4 2 2 970.44 946.04 30.98 o -3 2 2 5364.98 5246.29 133.32 o -2 2 2 786.25 946.12 20.31 o -1 2 2 6499.66 6086.89 116.55 o 0 2 2 6828.76 6828.53 135.21 o 1 2 2 9766.68 10304.50 192.23 o 2 2 2 7866.93 7929.11 150.12 o 3 2 2 9.84 4.95 7.15 o 4 2 2 12137.73 12832.91 240.17 o 5 2 2 2488.86 2494.59 58.52 o 6 2 2 7.38 -1.02 27.65 o 7 2 2 841.55 765.98 59.33 o 8 2 2 927.86 835.23 85.45 o 9 2 2 38.92 17.93 56.65 o -9 3 2 85.72 46.87 46.91 o -8 3 2 201.33 143.84 49.99 o -7 3 2 27.57 -9.80 24.70 o -6 3 2 715.07 667.70 65.78 o -5 3 2 1945.60 1946.50 57.56 o -4 3 2 3656.72 3594.02 94.84 o -3 3 2 2164.32 2342.71 63.18 o -2 3 2 20762.97 21458.47 404.48 o -1 3 2 4883.73 5311.52 115.60 o 0 3 2 8451.00 8681.78 203.66 o 1 3 2 3860.86 3907.57 96.14 o 2 3 2 2285.34 2409.98 55.45 o 3 3 2 4370.25 4485.67 95.42 o 4 3 2 1234.92 1267.50 35.08 o 5 3 2 3594.05 3841.22 85.97 o 6 3 2 43.98 54.56 24.73 o 7 3 2 120.54 122.66 31.23 o 8 3 2 402.65 273.27 60.46 o 9 3 2 103.97 47.43 53.01 o -9 4 2 366.98 217.34 72.68 o -8 4 2 361.33 216.27 61.86 o -7 4 2 241.44 146.88 44.74 o -6 4 2 1891.33 1868.74 70.70 o -5 4 2 119.04 94.19 16.01 o -4 4 2 324.28 270.24 19.16 o -3 4 2 3662.20 3530.19 70.15 o -2 4 2 1113.20 1142.15 29.45 o -1 4 2 9118.79 8936.04 200.12 o 0 4 2 584.17 475.48 16.39 o 1 4 2 257.14 178.38 13.02 o 2 4 2 8183.71 8109.16 176.14 o 3 4 2 5.29 -0.77 10.21 o 4 4 2 531.96 502.87 19.71 o 5 4 2 786.83 767.33 26.81 o 6 4 2 210.98 214.20 19.89 o 7 4 2 290.45 228.07 70.51 o 8 4 2 6.68 35.98 43.71 o -8 5 2 107.48 20.95 38.36 o -7 5 2 2051.74 2013.04 98.72 o -6 5 2 1061.91 1034.06 40.95 o -5 5 2 5427.29 5537.84 145.15 o -4 5 2 3698.01 3597.19 86.66 o -3 5 2 191.37 184.21 15.83 o -2 5 2 11993.91 12534.01 278.52 o -1 5 2 342.11 368.37 14.61 o 0 5 2 12333.87 12994.13 281.66 o 1 5 2 4199.88 4349.82 97.57 o 2 5 2 3.11 0.53 10.49 o 3 5 2 11682.30 11844.88 257.15 o 4 5 2 1940.05 1909.34 57.64 o 5 5 2 1800.10 1877.66 49.26 o 6 5 2 2868.01 3050.28 82.41 o 7 5 2 227.05 190.90 60.74 o 8 5 2 1274.19 1174.97 157.41 o -8 6 2 489.39 439.67 126.95 o -7 6 2 227.18 135.41 38.81 o -6 6 2 2075.55 2073.65 69.76 o -5 6 2 61.91 41.61 23.10 o -4 6 2 4349.90 4436.79 119.13 o -3 6 2 4675.41 4586.74 104.53 o -2 6 2 2604.64 2750.78 65.97 o -1 6 2 7346.57 7647.25 168.82 o 0 6 2 2142.08 2168.78 59.36 o 1 6 2 363.40 379.38 16.42 o 2 6 2 1432.11 1412.96 37.45 o 3 6 2 510.56 530.71 21.88 o 4 6 2 321.80 338.13 23.94 o 5 6 2 1017.77 1082.32 62.70 o 6 6 2 948.28 924.76 38.63 o 7 6 2 1113.79 1076.40 79.95 o 8 6 2 230.10 171.19 73.50 o -8 7 2 161.16 90.76 63.10 o -7 7 2 1438.29 1379.38 186.66 o -6 7 2 52.09 59.85 29.45 o -5 7 2 544.50 564.82 38.86 o -4 7 2 2526.73 2365.14 74.67 o -3 7 2 20.28 10.29 17.06 o -2 7 2 1716.46 1576.08 44.00 o -1 7 2 472.29 436.37 23.52 o 0 7 2 4354.92 4274.40 97.57 o 1 7 2 310.78 272.60 16.42 o 2 7 2 4298.60 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