#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/92/2209205.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_2209205_Fobs loop_ _publ_author_name 'Wilkinson, Hazel S.' 'Harrison, William T. A.' _publ_section_title ; Homopiperazinium bis(dihydrogenarsenate) ; _journal_coeditor_code HG2038 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1397 _journal_page_last m1399 _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 90.234 _cell_angle_gamma 90.000 _cell_length_a 8.1495 _cell_length_b 11.7163 _cell_length_c 13.5730 _exptl_crystal_F_000 768.00 _reflns_d_resolution_high 0.6609 _[local]_cod_data_source_file hg2038Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' hw10 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 254.05 _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 38014.11 38123.39 159.96 o 4 0 0 53.97 66.22 7.86 o 6 0 0 15542.76 15370.70 85.66 o 8 0 0 6283.95 6309.83 75.74 o 10 0 0 1590.36 1478.47 109.23 o 1 1 0 390.95 357.56 7.85 o 2 1 0 27625.59 27453.49 218.25 o 3 1 0 189.27 184.74 5.69 o 4 1 0 20498.77 20096.05 152.79 o 5 1 0 121.21 136.57 6.53 o 6 1 0 8713.85 8568.35 47.11 o 7 1 0 5.57 14.57 10.40 o 8 1 0 137.56 128.84 13.09 o 9 1 0 5.94 3.28 11.82 o 10 1 0 1943.73 1944.81 35.91 o 11 1 0 1.27 -1.04 27.35 o 0 2 0 32535.66 32544.29 158.22 o 1 2 0 187.26 164.46 5.92 o 2 2 0 15390.35 15717.58 112.92 o 3 2 0 18.51 27.55 5.03 o 4 2 0 1279.46 1356.51 15.60 o 5 2 0 55.11 49.01 7.44 o 6 2 0 8974.44 8802.11 53.19 o 7 2 0 55.65 57.06 9.61 o 8 2 0 5332.07 5262.89 49.32 o 9 2 0 40.11 43.44 12.71 o 10 2 0 1111.26 1062.11 31.49 o 11 2 0 27.04 28.18 31.73 o 1 3 0 39.52 68.99 5.24 o 2 3 0 364.28 501.23 9.84 o 3 3 0 680.38 823.98 11.93 o 4 3 0 3863.66 3713.34 26.90 o 5 3 0 223.25 212.73 9.63 o 6 3 0 3246.58 3196.24 29.54 o 7 3 0 7.91 3.92 8.94 o 8 3 0 3.28 18.50 12.05 o 9 3 0 78.50 68.67 13.10 o 10 3 0 324.77 301.58 22.33 o 11 3 0 16.83 39.25 33.19 o 12 3 0 441.12 456.20 51.99 o 0 4 0 8854.26 8842.07 201.04 o 1 4 0 114.63 120.60 6.13 o 2 4 0 1052.19 1207.37 15.91 o 3 4 0 23.74 23.33 6.51 o 4 4 0 154.32 154.57 8.40 o 5 4 0 209.90 203.67 10.07 o 6 4 0 1562.44 1483.24 21.61 o 7 4 0 16.98 7.80 9.40 o 8 4 0 189.42 198.13 13.19 o 9 4 0 82.05 91.92 16.83 o 10 4 0 197.23 189.13 20.88 o 11 4 0 4.02 1.25 32.57 o 12 4 0 5.49 -4.38 34.03 o 1 5 0 230.67 242.93 7.47 o 2 5 0 21.21 33.65 7.11 o 3 5 0 36.87 31.59 6.96 o 4 5 0 445.98 510.63 12.46 o 5 5 0 5.83 -0.19 8.33 o 6 5 0 52.63 41.62 9.82 o 7 5 0 1.54 1.63 10.14 o 8 5 0 17.06 16.99 10.69 o 9 5 0 78.66 84.81 17.97 o 10 5 0 12.68 12.50 18.14 o 11 5 0 71.05 79.96 36.53 o 0 6 0 619.24 585.73 15.03 o 1 6 0 771.65 915.62 13.74 o 2 6 0 1569.60 1626.52 27.82 o 3 6 0 26.07 22.85 8.35 o 4 6 0 35.31 39.15 8.94 o 5 6 0 40.79 40.35 10.11 o 6 6 0 263.40 256.15 12.94 o 7 6 0 42.85 46.88 11.51 o 8 6 0 486.83 472.22 20.10 o 9 6 0 24.77 15.82 17.23 o 10 6 0 55.15 71.51 19.87 o 11 6 0 61.76 61.17 36.95 o 1 7 0 0.25 -5.65 7.66 o 2 7 0 4426.78 4349.57 38.21 o 3 7 0 78.00 70.04 10.30 o 4 7 0 3068.74 3212.51 47.26 o 5 7 0 11.44 12.67 10.57 o 6 7 0 1552.44 1595.61 25.25 o 7 7 0 0.67 -4.64 12.65 o 8 7 0 4.54 1.35 15.67 o 9 7 0 53.17 60.40 18.51 o 10 7 0 248.01 246.13 26.18 o 11 7 0 2.51 -16.91 35.91 o 0 8 0 12653.65 12766.75 79.30 o 1 8 0 283.96 286.57 13.18 o 2 8 0 5452.79 5468.79 80.96 o 3 8 0 271.18 288.66 14.61 o 4 8 0 118.05 133.87 12.45 o 5 8 0 0.59 2.75 11.75 o 6 8 0 1642.49 1670.31 29.81 o 7 8 0 25.65 13.97 16.47 o 8 8 0 3018.75 3075.61 96.33 o 9 8 0 385.77 404.97 33.51 o 10 8 0 533.49 518.09 36.24 o 11 8 0 2.33 6.05 36.53 o 1 9 0 127.36 116.42 11.94 o 2 9 0 6869.75 7041.57 74.67 o 3 9 0 843.27 868.45 19.95 o 4 9 0 8243.69 8381.37 107.27 o 5 9 0 84.98 92.08 13.77 o 6 9 0 2598.35 2561.01 73.28 o 7 9 0 8.30 9.81 17.65 o 8 9 0 1.93 16.81 24.26 o 9 9 0 77.22 75.52 27.75 o 10 9 0 728.14 755.58 42.67 o 0 10 0 15544.18 15146.24 124.69 o 1 10 0 1893.17 1813.97 29.05 o 2 10 0 7445.50 7472.25 85.09 o 3 10 0 449.44 455.50 16.64 o 4 10 0 0.29 2.13 11.08 o 5 10 0 79.54 74.88 16.66 o 6 10 0 2489.81 2485.21 47.30 o 7 10 0 280.22 286.94 28.95 o 8 10 0 2529.92 2524.19 64.69 o 9 10 0 16.27 14.01 25.68 o 10 10 0 451.94 470.80 39.25 o 1 11 0 246.88 239.98 18.76 o 2 11 0 2967.78 2888.63 45.52 o 3 11 0 266.05 242.58 15.23 o 4 11 0 4472.79 4359.88 45.28 o 5 11 0 369.89 359.74 23.90 o 6 11 0 2015.23 1965.90 44.74 o 7 11 0 55.66 33.54 25.08 o 8 11 0 17.44 18.14 25.62 o 9 11 0 21.14 31.09 25.94 o 0 12 0 3743.47 3604.94 91.56 o 1 12 0 87.50 87.91 17.22 o 2 12 0 932.65 950.47 31.67 o 3 12 0 41.57 48.51 14.36 o 4 12 0 43.87 37.00 17.82 o 5 12 0 6.71 -1.25 17.34 o 6 12 0 1286.17 1310.06 40.10 o 7 12 0 177.55 167.17 24.82 o 8 12 0 1329.43 1297.92 43.71 o 9 12 0 51.73 33.38 23.61 o 1 13 0 61.06 52.38 17.77 o 2 13 0 680.57 672.19 28.44 o 3 13 0 62.83 76.08 19.13 o 4 13 0 626.77 578.05 28.86 o 5 13 0 10.01 10.78 19.49 o 6 13 0 453.39 456.74 29.28 o 7 13 0 1.38 -0.41 20.57 o 8 13 0 0.48 -9.11 21.76 o 0 14 0 417.39 414.24 41.97 o 1 14 0 64.23 44.18 18.10 o 2 14 0 37.37 25.26 18.37 o 3 14 0 34.19 21.04 18.16 o 4 14 0 98.85 94.01 21.58 o 5 14 0 47.38 57.41 21.62 o 6 14 0 198.34 196.09 25.70 o 7 14 0 24.38 4.51 22.91 o 1 15 0 56.42 101.99 24.95 o 2 15 0 0.76 -2.43 19.20 o 3 15 0 2.46 -7.01 19.55 o 4 15 0 3.13 1.08 20.83 o 5 15 0 2.03 6.73 21.30 o 6 15 0 1.74 23.45 22.02 o 0 16 0 148.85 183.09 41.75 o 1 16 0 0.81 35.28 32.98 o 2 16 0 124.74 100.58 22.82 o 3 16 0 13.67 -7.77 20.92 o 4 16 0 8.15 15.63 22.19 o 5 16 0 12.80 -10.94 22.52 o 1 17 0 4.14 -4.38 34.24 o 2 17 0 268.32 247.07 31.64 o 3 17 0 67.64 61.55 22.39 o -11 0 1 168.83 231.53 37.58 o -9 0 1 1631.19 1542.44 41.52 o -7 0 1 9507.26 9177.67 86.16 o -5 0 1 4100.14 3716.99 171.46 o -3 0 1 4344.53 4314.18 37.81 o -1 0 1 12808.39 13002.31 230.76 o 1 0 1 2923.26 3361.46 35.09 o 3 0 1 868.62 849.27 22.77 o 5 0 1 6461.09 6476.97 80.34 o 7 0 1 4334.72 4046.11 55.13 o 9 0 1 1140.00 1078.69 35.40 o 11 0 1 26.86 31.11 26.93 o -11 1 1 424.97 442.54 35.29 o -10 1 1 137.84 135.67 18.33 o -9 1 1 78.19 35.96 14.82 o -8 1 1 355.27 300.59 15.34 o -7 1 1 1214.97 1177.14 22.76 o -6 1 1 577.22 553.57 15.95 o -5 1 1 8391.04 8327.01 94.80 o -4 1 1 356.42 349.07 22.91 o -3 1 1 3474.72 3014.44 296.36 o -2 1 1 9232.27 9477.17 64.76 o -1 1 1 947.31 1045.13 19.87 o 0 1 1 8927.64 8622.92 52.07 o 1 1 1 6546.88 6850.82 35.02 o 2 1 1 2922.44 2891.99 62.59 o 3 1 1 11779.48 12313.66 72.35 o 4 1 1 1365.90 1493.76 13.33 o 5 1 1 5848.88 5894.56 30.53 o 6 1 1 715.79 687.90 14.18 o 8 1 1 939.48 949.34 22.46 o 9 1 1 539.11 542.70 24.11 o 10 1 1 64.53 70.59 14.19 o 11 1 1 383.79 380.61 29.67 o -11 2 1 402.87 387.47 30.55 o -10 2 1 611.43 588.67 26.43 o -9 2 1 553.69 564.88 20.33 o -8 2 1 142.06 121.24 13.26 o -7 2 1 1996.86 1960.60 28.15 o -6 2 1 2003.08 2066.48 35.91 o -5 2 1 455.84 425.81 13.99 o -4 2 1 11431.88 11696.87 72.55 o -3 2 1 425.51 468.56 9.26 o -2 2 1 5677.73 4088.41 1272.93 o -1 2 1 26823.48 26322.77 108.05 o 0 2 1 1354.03 1525.61 12.99 o 1 2 1 26077.94 25191.39 316.22 o 2 2 1 26401.73 26501.18 128.45 o 3 2 1 188.21 194.10 8.27 o 4 2 1 10925.96 11102.48 89.59 o 5 2 1 1424.67 1473.47 18.96 o 6 2 1 670.86 631.98 28.41 o 7 2 1 1650.42 1647.92 26.31 o 8 2 1 508.10 516.20 18.48 o 9 2 1 418.84 431.74 18.42 o 10 2 1 1252.14 1248.20 30.29 o 11 2 1 63.30 21.71 30.06 o 12 2 1 367.38 394.18 49.27 o -11 3 1 315.78 362.03 25.74 o -10 3 1 927.58 914.00 31.32 o -9 3 1 86.61 66.59 16.51 o -8 3 1 3830.36 3774.29 42.04 o -7 3 1 497.05 486.08 18.87 o -6 3 1 1159.90 1112.70 33.63 o -5 3 1 707.57 673.96 15.01 o -4 3 1 2985.35 3156.40 37.82 o -3 3 1 1420.20 1707.53 16.44 o -2 3 1 24152.46 26033.10 138.54 o -1 3 1 1314.09 1255.84 28.67 o 0 3 1 19341.68 19754.98 126.65 o 1 3 1 8122.09 8008.94 44.08 o 2 3 1 9959.34 10131.81 230.91 o 3 3 1 502.52 510.16 20.05 o 4 3 1 2184.47 2158.82 25.78 o 5 3 1 1245.08 1230.31 18.79 o 6 3 1 3819.41 3972.63 47.45 o 7 3 1 198.05 167.07 11.50 o 8 3 1 2727.69 2590.69 58.57 o 9 3 1 157.38 164.01 15.27 o 10 3 1 335.96 312.66 18.98 o 11 3 1 278.47 289.37 41.55 o 12 3 1 79.54 81.00 37.58 o -12 4 1 742.99 766.10 59.30 o -11 4 1 0.90 18.02 19.09 o -10 4 1 735.62 637.61 28.78 o -9 4 1 60.35 54.61 16.50 o -8 4 1 428.05 432.77 22.80 o -7 4 1 463.39 484.19 16.86 o -6 4 1 6102.89 6251.27 42.91 o -5 4 1 69.74 76.30 8.81 o -4 4 1 14598.09 14787.11 230.00 o -3 4 1 1591.56 1612.30 17.20 o -2 4 1 4562.22 4469.03 104.03 o -1 4 1 3089.25 3144.62 31.07 o 0 4 1 6502.97 6905.29 79.52 o 1 4 1 449.54 491.22 23.50 o 2 4 1 16366.07 16730.13 124.88 o 3 4 1 1165.63 1181.15 25.65 o 4 4 1 16277.62 16945.97 138.74 o 5 4 1 99.84 108.35 9.13 o 6 4 1 1751.58 1683.79 62.62 o 7 4 1 69.01 42.58 10.02 o 8 4 1 443.00 469.96 16.49 o 9 4 1 212.26 219.05 16.47 o 10 4 1 1941.88 1987.02 81.78 o 11 4 1 5.35 -10.02 33.40 o -11 5 1 0.15 3.44 21.93 o -10 5 1 1342.27 1393.53 43.99 o -9 5 1 27.99 36.98 16.95 o -8 5 1 3231.60 3185.35 48.90 o -7 5 1 4.76 -2.40 11.05 o -6 5 1 1376.71 1355.15 22.57 o -5 5 1 47.95 55.19 9.35 o -4 5 1 1219.18 1276.47 22.31 o -3 5 1 189.34 223.06 10.42 o -2 5 1 20299.66 21388.33 296.29 o -1 5 1 580.01 658.12 9.96 o 0 5 1 7182.96 6885.76 61.48 o 1 5 1 1900.45 2021.23 44.96 o 2 5 1 7193.03 7091.51 60.81 o 3 5 1 547.46 590.59 15.07 o 4 5 1 603.91 644.22 11.07 o 5 5 1 8.01 5.04 8.74 o 6 5 1 1774.47 1844.28 24.99 o 7 5 1 15.84 9.16 10.21 o 8 5 1 3629.93 3735.85 51.37 o 9 5 1 4.96 7.80 15.95 o 10 5 1 437.26 355.57 45.10 o 11 5 1 0.26 -25.26 33.82 o -11 6 1 98.84 119.96 21.85 o -10 6 1 535.25 466.54 27.33 o -9 6 1 472.73 476.69 25.80 o -8 6 1 552.80 550.23 24.90 o -7 6 1 20.39 18.39 15.37 o -6 6 1 2184.20 2272.96 27.93 o -5 6 1 432.54 448.13 14.00 o -4 6 1 12196.78 12449.04 88.34 o -3 6 1 2316.09 2478.47 32.97 o -2 6 1 3750.74 3710.09 141.67 o -1 6 1 229.49 230.53 7.74 o 0 6 1 493.38 489.36 13.17 o 1 6 1 35.78 35.38 8.89 o 2 6 1 17076.59 17193.78 251.69 o 3 6 1 635.36 616.31 53.85 o 4 6 1 13893.18 14213.77 75.66 o 5 6 1 70.38 73.99 11.16 o 6 6 1 1998.92 1994.56 26.97 o 7 6 1 124.96 135.01 12.73 o 8 6 1 520.60 529.79 18.54 o 9 6 1 72.53 60.45 18.09 o 10 6 1 1934.04 2101.92 83.76 o 11 6 1 61.12 44.89 37.37 o -11 7 1 49.94 49.67 21.38 o -10 7 1 621.42 655.91 31.08 o -9 7 1 18.99 12.86 17.28 o -8 7 1 1969.30 1909.71 42.04 o -7 7 1 453.81 464.65 23.49 o -6 7 1 839.36 754.30 54.50 o -5 7 1 832.47 866.03 21.97 o -4 7 1 425.97 429.63 17.21 o -3 7 1 534.21 567.75 21.26 o -2 7 1 6380.97 6363.12 38.79 o -1 7 1 2770.44 2845.09 25.34 o 0 7 1 5032.31 5166.54 34.94 o 1 7 1 3428.58 3531.20 32.41 o 2 7 1 4896.11 5012.73 47.32 o 3 7 1 2667.60 2790.71 46.37 o 4 7 1 1888.14 1922.77 28.11 o 5 7 1 214.09 221.73 14.49 o 6 7 1 2419.31 2530.00 35.04 o 7 7 1 94.65 83.09 12.17 o 8 7 1 2448.59 2480.11 39.91 o 9 7 1 114.53 136.39 16.75 o 10 7 1 164.40 98.33 37.58 o 11 7 1 39.37 8.35 36.33 o -10 8 1 198.95 211.90 24.70 o -9 8 1 753.54 795.14 32.92 o -8 8 1 158.48 141.65 20.78 o -7 8 1 593.46 599.65 26.82 o -6 8 1 1347.50 1367.63 41.57 o -5 8 1 217.99 93.12 23.80 o -4 8 1 3337.60 3324.47 62.13 o -3 8 1 2398.24 2321.56 27.68 o -2 8 1 2388.15 2431.50 36.90 o -1 8 1 2401.62 2413.26 28.47 o 0 8 1 325.32 332.18 12.48 o 1 8 1 1783.96 1751.32 24.95 o 2 8 1 6177.87 5923.56 97.25 o 3 8 1 618.44 603.35 27.44 o 4 8 1 5220.98 5231.41 48.21 o 5 8 1 1506.79 1469.99 30.33 o 7 8 1 743.68 744.93 23.62 o 8 8 1 305.65 314.08 23.11 o 9 8 1 110.07 65.96 25.91 o 10 8 1 596.08 715.13 60.76 o -10 9 1 39.18 41.54 38.00 o -9 9 1 33.22 10.59 24.85 o -8 9 1 331.24 287.53 30.55 o -7 9 1 541.80 525.59 33.01 o -6 9 1 30.18 25.86 19.64 o -5 9 1 2504.93 2474.97 53.64 o -4 9 1 242.66 256.31 16.15 o -3 9 1 987.43 1008.95 23.10 o -2 9 1 1427.67 1345.66 28.83 o -1 9 1 354.15 397.13 30.68 o 0 9 1 16.28 32.22 9.62 o 1 9 1 2426.00 2279.78 35.56 o 2 9 1 205.19 237.12 24.08 o 3 9 1 2261.72 2209.95 32.50 o 4 9 1 597.01 559.80 19.66 o 5 9 1 929.25 878.32 44.01 o 6 9 1 165.90 167.23 16.37 o 7 9 1 82.77 59.15 17.75 o 8 9 1 198.20 220.61 22.27 o 9 9 1 217.74 238.46 31.14 o 10 9 1 37.15 30.06 37.37 o -10 10 1 35.50 71.50 29.51 o -9 10 1 707.63 672.62 41.95 o -8 10 1 245.84 226.70 29.24 o -7 10 1 1243.38 1237.20 46.66 o -6 10 1 60.35 73.42 23.89 o -5 10 1 30.40 34.10 16.92 o -4 10 1 83.38 86.00 13.81 o -3 10 1 853.63 770.19 22.20 o -2 10 1 98.60 101.61 15.80 o -1 10 1 1605.79 1615.91 36.36 o 0 10 1 39.67 32.82 10.68 o 1 10 1 1415.12 1404.61 27.13 o 2 10 1 16.21 31.32 11.76 o 3 10 1 172.56 182.92 13.36 o 4 10 1 76.42 80.57 13.24 o 5 10 1 166.30 180.73 15.97 o 6 10 1 106.53 122.41 18.02 o 7 10 1 1429.68 1449.00 48.29 o 8 10 1 125.36 139.61 27.38 o 9 10 1 372.33 365.13 35.23 o 10 10 1 26.55 23.80 37.16 o -9 11 1 13.58 13.76 27.10 o -8 11 1 124.41 149.68 21.27 o -7 11 1 292.46 283.53 25.29 o -6 11 1 222.63 231.06 22.94 o -5 11 1 1102.75 1114.94 35.07 o -4 11 1 2.23 3.35 17.22 o -3 11 1 871.82 881.64 24.75 o -2 11 1 212.07 234.43 18.43 o -1 11 1 299.73 304.85 19.96 o 0 11 1 2543.63 2452.54 46.84 o 1 11 1 444.50 423.89 18.04 o 2 11 1 698.25 672.57 25.89 o 3 11 1 1076.93 1032.65 23.11 o 4 11 1 14.28 3.89 12.41 o 5 11 1 840.14 811.75 25.36 o 6 11 1 542.77 494.97 26.11 o 7 11 1 146.68 134.41 21.52 o 8 11 1 127.43 142.55 28.89 o 9 11 1 77.33 71.75 29.60 o -9 12 1 147.26 161.22 27.59 o -8 12 1 2.67 10.65 22.45 o -7 12 1 226.54 223.22 26.20 o -6 12 1 533.17 548.87 30.31 o -5 12 1 127.03 141.34 20.54 o -4 12 1 1053.81 1131.82 34.87 o -3 12 1 166.61 151.23 19.40 o -2 12 1 552.51 549.71 25.28 o -1 12 1 1278.41 1303.24 33.75 o 0 12 1 1.80 2.51 14.71 o 1 12 1 1773.39 1759.85 32.27 o 2 12 1 664.01 664.41 22.98 o 3 12 1 191.05 177.85 14.39 o 4 12 1 1347.03 1309.38 27.62 o 5 12 1 131.66 142.72 17.47 o 6 12 1 463.88 472.62 23.53 o 7 12 1 336.76 369.40 34.15 o 8 12 1 6.86 -15.36 26.49 o 9 12 1 138.54 141.50 31.83 o -8 13 1 331.68 339.83 30.99 o -7 13 1 3.50 18.60 21.65 o -6 13 1 383.05 355.04 27.26 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