#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2013059.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_2013059_Fobs loop_ _publ_author_name 'Yang, Jin' 'Ma, Jian-Fang' 'Liu, Ying-Chun' 'Zheng, Guo-Li' 'Li, Li' 'Liu, Jing-Fu' 'Hu, Ning-Hai' 'Jia, Heng-Qing' _publ_section_title ; Ammonium 4-nitrophenylarsonate ; _journal_issue 12 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m613 _journal_page_last m614 _journal_volume 58 _journal_year 2002 _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 107.975 _cell_angle_gamma 90.000 _cell_length_a 11.6702 _cell_length_b 6.5073 _cell_length_c 12.6929 _exptl_crystal_F_000 528.00 _reflns_d_resolution_high 0.8414 _[local]_cod_data_source_file de1196Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' m014 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 177.07 _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 2554.14 2588.21 55.78 o 4 0 0 546.74 546.56 26.90 o 6 0 0 1062.08 944.09 40.45 o 8 0 0 1795.63 1602.75 73.23 o 10 0 0 149.28 190.15 25.07 o 12 0 0 1295.65 1292.44 50.02 o 1 1 0 10518.97 10659.45 186.09 o 2 1 0 219.62 283.90 15.97 o 3 1 0 4533.64 4195.30 88.09 o 4 1 0 1057.22 926.95 36.20 o 5 1 0 1331.56 1399.86 53.92 o 6 1 0 1193.25 1155.66 64.77 o 7 1 0 83.79 93.16 14.16 o 8 1 0 408.91 357.91 39.04 o 9 1 0 1269.84 1349.83 97.77 o 10 1 0 1048.16 1040.97 33.77 o 11 1 0 3837.35 3792.08 81.42 o 12 1 0 285.16 278.65 23.71 o 13 1 0 145.83 145.87 22.94 o 0 2 0 6929.53 7187.15 151.95 o 1 2 0 5886.84 6068.44 139.50 o 2 2 0 6526.05 6908.74 169.49 o 3 2 0 280.07 282.20 18.82 o 4 2 0 1138.99 1179.91 49.74 o 5 2 0 7406.21 7258.72 190.95 o 6 2 0 784.65 834.57 43.92 o 7 2 0 5532.75 5845.18 160.05 o 8 2 0 234.48 247.78 30.68 o 9 2 0 637.63 608.11 38.11 o 10 2 0 176.22 180.67 30.74 o 11 2 0 81.08 66.06 30.51 o 12 2 0 702.94 612.05 45.50 o 1 3 0 840.29 964.61 34.09 o 2 3 0 647.64 611.69 38.25 o 3 3 0 273.44 319.50 23.13 o 4 3 0 14400.07 14102.92 275.27 o 5 3 0 82.08 103.24 24.83 o 6 3 0 2579.63 2755.28 113.28 o 7 3 0 10.88 8.01 28.98 o 8 3 0 627.37 638.51 40.59 o 9 3 0 0.46 6.34 28.08 o 10 3 0 1275.40 1220.59 59.68 o 11 3 0 59.66 44.15 33.42 o 12 3 0 270.34 288.25 39.67 o 0 4 0 7.91 5.00 19.18 o 1 4 0 1542.14 1536.99 67.13 o 2 4 0 762.64 763.37 41.77 o 3 4 0 186.41 206.59 26.32 o 4 4 0 494.00 477.68 32.32 o 5 4 0 3462.02 3481.41 123.27 o 6 4 0 2055.85 2025.80 90.41 o 7 4 0 6706.79 6846.46 156.79 o 8 4 0 3.37 8.87 28.86 o 9 4 0 477.49 533.05 43.81 o 10 4 0 9.77 10.90 32.04 o 11 4 0 34.52 19.12 38.90 o 1 5 0 735.46 783.29 31.16 o 2 5 0 1344.64 1365.68 65.70 o 3 5 0 1358.41 1326.30 65.87 o 4 5 0 1714.49 1538.92 82.92 o 5 5 0 1872.83 1912.17 88.11 o 6 5 0 216.62 226.07 34.42 o 7 5 0 38.78 37.74 28.36 o 8 5 0 200.66 213.24 37.63 o 9 5 0 311.72 344.92 42.40 o 10 5 0 331.52 364.39 46.40 o 0 6 0 7482.99 7347.68 145.51 o 1 6 0 1.86 -1.95 19.29 o 2 6 0 886.95 896.49 45.63 o 3 6 0 76.20 58.49 33.16 o 4 6 0 1.93 -6.76 26.56 o 5 6 0 219.01 232.31 35.49 o 6 6 0 1289.25 1288.43 61.29 o 7 6 0 163.66 202.15 38.22 o 8 6 0 877.03 899.13 55.46 o 1 7 0 530.08 480.62 28.02 o 2 7 0 120.34 90.54 35.35 o 3 7 0 1556.52 1481.51 60.03 o 4 7 0 4.14 21.95 32.61 o 5 7 0 460.70 427.21 47.10 o -13 0 1 73.81 87.83 29.41 o -11 0 1 2205.77 2101.09 71.04 o -9 0 1 3733.83 3583.95 105.19 o -7 0 1 133.74 116.76 15.72 o -5 0 1 45.80 43.75 10.46 o -3 0 1 17945.94 16864.97 188.61 o -1 0 1 970.05 1049.25 49.19 o 1 0 1 1471.95 1708.78 61.67 o 3 0 1 8943.73 8907.36 27.27 o 5 0 1 3715.06 4013.89 111.45 o 7 0 1 316.31 332.07 22.26 o 9 0 1 2593.34 2505.99 84.38 o 11 0 1 2413.34 2436.01 70.79 o -13 1 1 121.90 123.52 22.74 o -12 1 1 501.18 483.44 24.98 o -11 1 1 56.63 42.06 17.94 o -10 1 1 182.60 149.84 17.46 o -9 1 1 405.48 369.59 34.35 o -8 1 1 2171.55 2025.25 56.75 o -7 1 1 2178.19 2043.98 58.45 o -6 1 1 2192.23 2014.91 160.31 o -5 1 1 425.48 512.99 17.42 o -4 1 1 98.37 79.50 9.32 o -3 1 1 533.00 637.15 46.87 o -2 1 1 7664.07 7099.38 385.14 o -1 1 1 8514.77 7991.59 80.69 o 0 1 1 7917.10 8909.66 104.09 o 1 1 1 3541.52 4166.65 66.82 o 2 1 1 1654.94 1689.33 96.95 o 3 1 1 75.94 54.95 7.47 o 4 1 1 1310.35 1352.46 112.90 o 5 1 1 741.99 712.91 30.49 o 6 1 1 2782.02 2759.85 214.68 o 7 1 1 86.80 72.29 14.23 o 8 1 1 1506.36 1418.82 61.92 o 9 1 1 289.88 274.19 21.69 o 10 1 1 40.90 38.22 14.96 o 11 1 1 142.31 147.02 20.69 o 12 1 1 52.41 58.66 19.66 o -12 2 1 279.31 260.75 34.85 o -11 2 1 258.13 267.58 33.56 o -10 2 1 1192.79 1165.28 54.73 o -9 2 1 43.18 48.85 25.38 o -8 2 1 1620.31 1676.88 82.12 o -7 2 1 255.81 261.37 26.04 o -6 2 1 1783.58 2008.16 96.91 o -5 2 1 4546.19 4892.44 149.60 o -4 2 1 2656.82 2495.11 107.20 o -3 2 1 1662.81 1695.24 83.69 o -2 2 1 3166.69 2710.75 109.13 o -1 2 1 1291.59 1350.74 72.43 o 0 2 1 49.21 88.52 15.35 o 1 2 1 59.13 84.07 9.65 o 2 2 1 2428.83 2882.50 108.07 o 3 2 1 3525.81 3482.06 132.30 o 4 2 1 8469.80 8087.58 209.86 o 5 2 1 1259.87 1313.20 67.18 o 6 2 1 796.17 780.99 36.37 o 7 2 1 41.23 20.73 23.71 o 8 2 1 478.41 499.87 34.78 o 9 2 1 939.64 965.30 58.45 o 10 2 1 2196.78 2323.40 78.62 o 11 2 1 6.99 5.87 30.46 o 12 2 1 208.72 223.52 38.44 o -12 3 1 8.15 25.94 33.38 o -11 3 1 82.11 132.92 30.87 o -10 3 1 6.13 17.54 28.32 o -9 3 1 525.16 536.89 38.16 o -8 3 1 77.53 84.12 26.76 o -7 3 1 5673.33 5719.68 154.61 o -6 3 1 19.05 79.23 23.98 o -5 3 1 2668.54 2638.58 113.86 o -4 3 1 345.03 369.60 24.97 o -3 3 1 1400.12 1560.48 77.90 o -2 3 1 66.53 64.53 17.68 o -1 3 1 3021.74 2959.18 155.31 o 0 3 1 399.21 522.34 22.59 o 1 3 1 1627.82 1736.21 59.05 o 2 3 1 111.87 104.38 18.43 o 3 3 1 627.85 652.19 32.35 o 4 3 1 139.01 155.04 24.22 o 5 3 1 3755.59 3588.78 139.93 o 6 3 1 287.08 309.18 32.13 o 7 3 1 2846.29 2963.62 112.10 o 8 3 1 20.21 14.12 27.61 o 9 3 1 413.01 360.37 38.74 o 10 3 1 5.03 14.92 28.11 o 11 3 1 58.23 78.26 34.05 o -11 4 1 22.35 11.62 31.78 o -10 4 1 723.52 765.41 47.46 o -9 4 1 48.85 56.12 30.09 o -8 4 1 407.07 436.77 37.13 o -7 4 1 275.68 298.85 36.71 o -6 4 1 694.15 717.51 39.94 o -5 4 1 952.18 1016.41 50.33 o -4 4 1 2501.92 2498.46 112.18 o -3 4 1 1339.71 1374.74 74.68 o -2 4 1 3959.09 4460.50 144.81 o -1 4 1 470.49 584.80 38.60 o 0 4 1 30.43 37.92 13.58 o 1 4 1 232.22 231.15 17.23 o 2 4 1 2064.65 2051.53 98.91 o 3 4 1 935.83 967.93 50.93 o 4 4 1 6398.68 6509.18 171.01 o 5 4 1 273.94 292.38 32.30 o 6 4 1 244.96 219.03 32.41 o 7 4 1 339.90 340.85 38.34 o 8 4 1 288.90 291.84 39.39 o 9 4 1 319.92 365.58 42.26 o 10 4 1 939.47 975.57 55.62 o -10 5 1 8.59 4.17 36.24 o -9 5 1 289.01 336.47 39.44 o -8 5 1 945.42 1021.33 53.72 o -7 5 1 1488.72 1531.74 71.74 o -6 5 1 1454.86 1497.80 69.93 o -5 5 1 7.21 -15.72 27.93 o -4 5 1 600.41 582.78 39.48 o -3 5 1 5.82 10.27 26.56 o -2 5 1 1688.93 1704.88 82.20 o -1 5 1 1876.11 1864.31 63.36 o 0 5 1 2560.42 2496.59 146.30 o 1 5 1 1212.11 1203.88 41.59 o 2 5 1 245.77 248.18 30.47 o 3 5 1 2.76 -0.92 28.41 o 4 5 1 249.77 280.80 34.14 o 5 5 1 54.45 57.11 30.21 o 6 5 1 629.18 634.14 44.55 o 7 5 1 216.07 193.86 36.27 o 8 5 1 899.86 913.29 51.96 o 9 5 1 363.84 408.70 45.91 o -8 6 1 1.45 12.95 37.52 o -7 6 1 8.70 21.17 33.09 o -6 6 1 7.02 -4.47 33.74 o -5 6 1 60.86 81.87 33.34 o -4 6 1 5.53 7.59 30.91 o -3 6 1 3387.10 3137.19 97.20 o -2 6 1 2.10 7.15 30.23 o -1 6 1 1046.39 989.83 38.74 o 0 6 1 2.39 1.73 19.58 o 1 6 1 984.47 856.25 61.08 o 2 6 1 614.45 553.97 41.11 o 3 6 1 2620.91 2563.60 87.04 o 4 6 1 45.93 51.59 33.04 o 5 6 1 685.31 730.20 45.06 o 6 6 1 0.58 20.49 31.98 o 7 6 1 1.49 -4.53 34.01 o -5 7 1 1.55 8.90 33.02 o -4 7 1 39.71 22.16 33.87 o -3 7 1 1.46 -0.09 33.32 o -2 7 1 836.49 762.02 48.72 o -1 7 1 331.95 248.61 23.90 o 0 7 1 1589.08 1448.25 41.27 o 1 7 1 147.31 173.19 25.37 o 2 7 1 328.82 382.67 39.93 o 3 7 1 124.74 124.67 34.78 o 4 7 1 62.21 76.53 35.33 o 5 7 1 20.30 23.35 37.76 o -12 0 2 494.93 525.28 35.29 o -10 0 2 64.51 53.69 21.15 o -8 0 2 1434.52 1476.79 71.21 o -6 0 2 3772.76 3697.03 107.08 o -4 0 2 2603.52 2455.89 74.64 o -2 0 2 3323.40 3388.16 65.56 o 0 0 2 13434.20 14312.11 786.28 o 2 0 2 26896.28 28534.73 318.69 o 4 0 2 414.97 421.86 20.92 o 6 0 2 459.76 461.81 22.15 o 8 0 2 5485.30 5431.58 124.95 o 10 0 2 210.55 166.79 26.78 o 12 0 2 541.83 561.85 42.41 o -13 1 2 47.54 77.42 20.11 o -12 1 2 5.21 11.46 16.69 o -11 1 2 318.05 304.47 21.02 o -10 1 2 3465.37 3309.91 64.04 o -9 1 2 3133.37 2987.88 64.24 o -8 1 2 253.84 218.05 14.73 o -7 1 2 432.24 434.40 15.19 o -6 1 2 59.60 88.25 9.47 o -5 1 2 9550.25 9492.48 584.45 o -4 1 2 904.97 682.68 75.81 o -3 1 2 31354.12 27969.10 1717.92 o -2 1 2 185.12 188.32 25.14 o -1 1 2 2673.03 2800.62 46.56 o 0 1 2 340.71 322.29 14.39 o 1 1 2 34.24 76.80 6.44 o 2 1 2 4845.06 5095.98 327.91 o 3 1 2 705.59 558.50 37.28 o 4 1 2 2033.78 1709.73 82.08 o 5 1 2 850.05 700.24 38.87 o 6 1 2 221.92 247.74 19.52 o 7 1 2 73.85 60.35 13.23 o 8 1 2 4.12 2.61 14.35 o 9 1 2 1653.44 1688.80 136.05 o 10 1 2 370.89 369.42 51.08 o 11 1 2 1503.40 1625.89 53.81 o 12 1 2 225.53 248.86 24.91 o -13 2 2 555.12 542.46 45.01 o -12 2 2 128.74 140.56 31.59 o -11 2 2 135.62 142.54 31.69 o -10 2 2 376.12 364.70 32.44 o -9 2 2 1682.50 1761.31 78.96 o -8 2 2 121.23 142.03 23.88 o -7 2 2 2780.41 2651.19 105.83 o -6 2 2 2156.77 2271.59 100.50 o -5 2 2 2177.99 2245.70 100.44 o -4 2 2 215.48 240.73 18.82 o -3 2 2 1165.53 1304.45 64.30 o -2 2 2 2984.99 3243.27 113.98 o -1 2 2 248.44 238.82 11.64 o 0 2 2 671.92 671.14 44.35 o 1 2 2 14298.40 15332.02 46.42 o 2 2 2 224.81 180.71 17.10 o 3 2 2 1800.62 2091.00 97.75 o 4 2 2 942.76 994.01 48.13 o 5 2 2 1144.71 1157.02 54.18 o 6 2 2 3451.14 3177.27 123.34 o 7 2 2 3441.61 3396.04 124.13 o 8 2 2 1213.59 1214.03 60.53 o 9 2 2 219.81 212.51 31.98 o 10 2 2 161.68 163.50 32.02 o 11 2 2 1.81 16.02 31.42 o 12 2 2 9.29 -7.45 34.46 o -12 3 2 707.19 585.80 47.21 o -11 3 2 14.08 19.06 28.47 o -10 3 2 2543.04 2456.77 80.67 o -9 3 2 9.30 -5.15 25.28 o -8 3 2 2589.79 2746.10 101.66 o -7 3 2 3.60 16.20 23.56 o -6 3 2 500.34 445.28 30.62 o -5 3 2 341.29 332.27 26.66 o -4 3 2 6552.01 6744.47 179.97 o -3 3 2 355.19 403.24 23.78 o -2 3 2 2721.11 2701.02 118.11 o -1 3 2 198.69 224.37 13.40 o 0 3 2 85.85 84.21 11.77 o 1 3 2 1485.41 1784.98 61.51 o 2 3 2 6781.56 7337.93 180.64 o 3 3 2 1.01 17.87 20.01 o 4 3 2 7603.74 7296.35 195.26 o 5 3 2 86.31 102.83 26.70 o 6 3 2 2481.42 2486.99 111.78 o 7 3 2 42.87 27.56 29.91 o 8 3 2 344.72 352.52 35.68 o 9 3 2 12.71 15.96 30.11 o 10 3 2 186.94 222.49 35.75 o 11 3 2 6.16 -12.36 35.65 o -11 4 2 145.85 166.41 36.36 o -10 4 2 16.11 26.18 30.94 o -9 4 2 970.60 1022.61 54.61 o -8 4 2 66.74 95.16 26.93 o -7 4 2 2670.89 2832.48 101.81 o -6 4 2 105.97 105.04 28.17 o -5 4 2 3068.24 3009.97 120.57 o -4 4 2 990.52 1003.73 48.12 o -3 4 2 1.94 7.74 21.41 o -2 4 2 223.14 251.16 26.57 o -1 4 2 915.98 906.26 32.95 o 0 4 2 857.08 875.11 31.86 o 1 4 2 4705.46 4841.37 100.60 o 2 4 2 51.74 61.44 22.64 o 3 4 2 706.82 708.09 39.91 o 4 4 2 4.70 23.38 26.53 o 5 4 2 597.75 612.33 39.48 o 6 4 2 1220.50 1198.84 64.64 o 7 4 2 2437.43 2330.04 95.17 o 8 4 2 314.09 281.67 38.77 o 9 4 2 628.72 694.01 49.38 o 10 4 2 2.95 0.42 33.74 o -10 5 2 1617.76 1610.37 66.62 o -9 5 2 723.51 740.04 49.88 o -8 5 2 144.09 153.52 35.56 o -7 5 2 24.65 6.43 34.28 o -6 5 2 106.89 108.84 32.96 o -5 5 2 753.92 776.46 41.50 o -4 5 2 49.30 56.16 30.89 o -3 5 2 5870.25 5991.37 149.38 o -2 5 2 901.23 838.99 48.51 o -1 5 2 427.24 400.87 22.08 o 0 5 2 0.23 0.09 16.97 o 1 5 2 392.22 365.43 22.64 o 2 5 2 2425.89 2299.46 96.93 o 3 5 2 1938.35 1936.80 88.73 o 4 5 2 2209.91 2177.88 92.32 o 5 5 2 380.01 398.09 36.71 o 6 5 2 421.49 416.20 39.79 o 7 5 2 16.96 39.04 33.74 o 8 5 2 1.16 -1.01 33.20 o 9 5 2 399.51 379.70 49.35 o -8 6 2 791.44 885.32 53.34 o -7 6 2 212.05 253.03 41.21 o -6 6 2 1139.69 1214.23 59.19 o -5 6 2 59.79 51.81 33.54 o -4 6 2 426.87 463.29 42.15 o -3 6 2 171.84 161.88 33.45 o -2 6 2 945.64 913.99 44.93 o -1 6 2 288.68 292.88 23.59 o 0 6 2 3065.15 2831.78 65.31 o 1 6 2 16.18 21.46 19.86 o 2 6 2 1789.54 1752.27 70.59 o 3 6 2 12.27 17.75 30.38 o 4 6 2 43.36 16.29 32.11 o 5 6 2 53.20 61.52 33.99 o 6 6 2 188.13 243.72 37.66 o 7 6 2 1.20 12.69 35.50 o -5 7 2 473.17 493.48 46.75 o -4 7 2 206.27 226.71 41.54 o -3 7 2 1908.96 1898.44 66.53 o -2 7 2 81.73 109.35 33.76 o -1 7 2 1283.72 1151.39 38.40 o 0 7 2 25.86 31.49 22.97 o 1 7 2 175.80 142.57 23.57 o 2 7 2 221.92 140.02 34.42 o 3 7 2 1027.24 1099.92 52.01 o 4 7 2 78.10 79.31 35.66 o -13 0 3 60.43 84.52 28.09 o -11 0 3 3352.02 3379.03 83.70 o -9 0 3 2179.66 2065.04 78.63 o -7 0 3 180.25 175.49 16.32 o -5 0 3 5844.78 5761.63 126.53 o -3 0 3 7154.12 7040.91 120.72 o -1 0 3 8696.20 9149.51 182.42 o 1 0 3 25831.25 25325.80 861.41 o 3 0 3 1080.27 1145.33 53.97 o 5 0 3 3573.34 3845.77 114.29 o 7 0 3 1459.03 1651.24 71.61 o 9 0 3 1176.35 1207.52 59.09 o 11 0 3 2376.34 2620.62 70.16 o -13 1 3 316.24 300.63 26.74 o -12 1 3 1040.61 1092.64 33.65 o -11 1 3 20.59 16.07 16.19 o -10 1 3 213.96 202.66 17.37 o -9 1 3 496.22 491.65 20.73 o -8 1 3 1440.83 1391.51 45.70 o -7 1 3 2470.22 2224.86 143.20 o -6 1 3 5913.49 5500.12 332.22 o -5 1 3 473.24 457.10 74.31 o -4 1 3 6038.20 6079.50 338.99 o -3 1 3 42.67 29.87 6.50 o -2 1 3 2768.64 2922.94 16.82 o -1 1 3 31.58 26.17 4.33 o 0 1 3 29161.25 28072.96 695.50 o 1 1 3 22961.91 24038.69 826.19 o 2 1 3 272.05 249.24 12.29 o 3 1 3 1.95 2.84 8.87 o 4 1 3 319.36 282.27 19.74 o 5 1 3 485.60 419.13 15.53 o 6 1 3 3509.67 3302.36 148.49 o 7 1 3 395.49 364.26 45.61 o 8 1 3 2839.32 2986.67 116.91 o 9 1 3 56.26 57.91 16.48 o 10 1 3 211.54 186.31 20.42 o 11 1 3 73.88 84.46 20.53 o -13 2 3 192.98 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