#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/39/2013926.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_2013926_Fobs loop_ _publ_author_name 'Lee, Clare' 'Harrison, William T. A.' _publ_section_title ; The catena-arsenite chain anion, [AsO~2~]~n~^n^{-}: (H~3~NCH~2~CH~2~NH~3~)~0.5~[AsO~2~] and NaAsO~2~ (revisited) ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m215 _journal_page_last m218 _journal_volume 60 _journal_year 2004 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-I 2ya' _symmetry_space_group_name_H-M 'I 1 2/a 1' _cell_angle_alpha 90.000 _cell_angle_beta 91.738 _cell_angle_gamma 90.000 _cell_length_a 12.7854 _cell_length_b 4.6647 _cell_length_c 13.3343 _exptl_crystal_F_000 536.00 _reflns_d_resolution_high 0.6609 _[local]_cod_data_source_file bc1044Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' cl2xt in I2/a TRANSFORMED' _shelx_refln_list_code 4 _shelx_f_calc_maximum 289.30 _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, -z' 'x+1/2, y+1/2, z+1/2' '-x+1, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y, z' '-x+1/2, -y+1/2, -z+1/2' '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 2 0 0 31170.46 35134.43 224.89 o 4 0 0 68192.16 79857.55 454.45 o 6 0 0 38168.20 40544.41 243.47 o 8 0 0 24068.26 27006.41 179.17 o 10 0 0 5538.56 5973.02 41.87 o 12 0 0 3433.25 3408.47 54.03 o 14 0 0 1633.23 1510.23 39.55 o 16 0 0 255.87 240.73 21.98 o 18 0 0 9.18 -6.34 16.44 o 1 1 0 1.44 23.66 2.08 o 3 1 0 35.54 60.76 2.70 o 5 1 0 71.61 81.40 3.25 o 7 1 0 95.11 91.87 5.70 o 9 1 0 91.20 90.38 6.30 o 11 1 0 78.45 82.61 9.97 o 13 1 0 60.76 60.16 10.66 o 15 1 0 37.47 35.90 15.89 o 17 1 0 19.72 27.42 12.88 o 19 1 0 11.12 30.32 12.60 o 0 2 0 83697.24 68448.80 287.42 o 2 2 0 17055.54 17410.97 349.59 o 4 2 0 29394.92 30385.11 274.86 o 6 2 0 17548.87 17991.83 357.10 o 8 2 0 13894.92 14675.96 161.49 o 10 2 0 3171.74 3233.77 59.95 o 12 2 0 2091.40 2072.30 30.52 o 14 2 0 1024.60 926.29 22.93 o 16 2 0 176.53 194.23 15.19 o 18 2 0 12.61 15.98 16.34 o 1 3 0 12.32 12.75 5.10 o 3 3 0 169.92 195.26 7.64 o 5 3 0 359.48 386.56 7.62 o 7 3 0 517.59 527.00 10.00 o 9 3 0 499.98 515.25 11.52 o 11 3 0 440.72 430.65 14.17 o 13 3 0 344.11 338.34 31.39 o 15 3 0 216.12 229.10 15.94 o 17 3 0 116.55 121.49 15.45 o 0 4 0 16379.94 16033.58 132.98 o 2 4 0 4196.40 4098.37 192.34 o 4 4 0 6785.51 6656.94 43.31 o 6 4 0 4454.60 4422.12 36.58 o 8 4 0 3887.06 3828.22 60.86 o 10 4 0 856.99 832.52 22.10 o 12 4 0 685.39 665.34 22.04 o 1 5 0 11.89 -4.70 11.24 o 3 5 0 146.32 145.67 13.51 o 5 5 0 321.83 310.95 13.22 o 7 5 0 479.62 488.57 15.78 o 9 5 0 485.51 481.27 19.54 o 11 5 0 449.50 451.08 19.59 o 0 6 0 3900.50 3609.42 71.18 o 2 6 0 1026.54 953.23 27.35 o 4 6 0 1685.99 1625.05 51.25 o 6 6 0 1123.62 1067.98 30.04 o 8 6 0 1041.47 1097.64 45.77 o 10 6 0 217.89 217.35 28.12 o 1 7 0 4.34 10.28 15.29 o -18 1 1 942.08 932.71 100.90 o -16 1 1 2530.28 2584.50 51.97 o -14 1 1 4900.69 4780.22 82.49 o -12 1 1 6209.39 6401.21 131.36 o -10 1 1 9995.83 11337.78 156.80 o -8 1 1 20670.80 21658.87 155.37 o -6 1 1 20388.04 21044.81 461.31 o -4 1 1 3436.02 3195.77 73.52 o -2 1 1 53931.50 54857.05 234.96 o 0 1 1 2592.35 2804.69 168.93 o 2 1 1 5244.75 4783.69 105.68 o 4 1 1 8.49 31.55 2.79 o 6 1 1 1235.09 1398.87 52.53 o 8 1 1 1078.17 1062.12 42.73 o 10 1 1 2449.09 2348.06 70.33 o 12 1 1 846.64 822.48 18.73 o 14 1 1 1373.46 1396.48 27.05 o 16 1 1 1914.55 1945.17 35.44 o 18 1 1 576.79 525.84 21.35 o -17 2 1 29.28 26.35 12.99 o -15 2 1 35.81 42.13 12.60 o -13 2 1 42.30 48.49 10.87 o -11 2 1 30.34 29.29 7.89 o -9 2 1 37.38 35.09 5.73 o -7 2 1 33.39 31.07 4.66 o -5 2 1 41.83 34.71 3.81 o -3 2 1 23.30 26.10 3.31 o -1 2 1 27.51 32.35 3.05 o 1 2 1 8.26 18.02 2.87 o 3 2 1 39.65 43.36 3.29 o 5 2 1 122.98 136.85 4.58 o 7 2 1 176.12 211.91 6.20 o 9 2 1 149.87 164.54 6.55 o 11 2 1 131.99 143.00 8.43 o 13 2 1 67.80 73.78 11.04 o 15 2 1 30.17 41.39 11.77 o 17 2 1 9.64 11.37 11.87 o -16 3 1 1477.10 1431.39 45.09 o -14 3 1 2851.61 2818.04 41.23 o -12 3 1 3537.91 3381.09 41.29 o -10 3 1 5692.37 5864.13 71.29 o -8 3 1 10061.20 9900.97 43.88 o -6 3 1 11775.11 12627.53 117.80 o -4 3 1 3363.35 3578.45 90.13 o -2 3 1 17164.29 16401.37 667.10 o 0 3 1 4281.64 4782.57 255.59 o 2 3 1 2130.02 2203.31 83.65 o 4 3 1 247.94 207.93 6.63 o 6 3 1 756.83 748.20 25.32 o 8 3 1 271.15 260.16 9.79 o 10 3 1 1055.44 1056.32 14.91 o 12 3 1 354.02 340.08 11.74 o 14 3 1 654.09 645.13 53.98 o 16 3 1 1076.03 1005.88 91.10 o -13 4 1 14.14 11.98 17.23 o -11 4 1 0.68 -4.33 11.16 o -9 4 1 24.58 25.70 10.65 o -7 4 1 146.00 148.41 10.51 o -5 4 1 372.62 381.93 12.04 o -3 4 1 811.58 827.51 15.73 o -1 4 1 1104.29 1088.40 21.86 o 1 4 1 1444.88 1499.04 77.92 o 3 4 1 1546.64 1553.75 22.68 o 5 4 1 1451.88 1480.44 20.08 o 7 4 1 1129.99 1096.09 20.17 o 9 4 1 724.85 760.09 17.42 o 11 4 1 476.43 504.87 28.47 o -12 5 1 1144.14 989.12 38.25 o -10 5 1 1863.29 1929.44 73.36 o -8 5 1 3166.95 3222.34 56.51 o -6 5 1 3231.20 3391.11 62.17 o -4 5 1 1274.46 1262.02 24.29 o -2 5 1 4421.07 4230.74 175.48 o 0 5 1 1061.66 1038.61 57.23 o 2 5 1 750.89 681.13 21.01 o 4 5 1 85.61 70.53 12.15 o 6 5 1 208.72 190.50 16.93 o 8 5 1 76.26 67.92 13.01 o 10 5 1 274.48 266.28 25.15 o 12 5 1 106.66 87.33 20.30 o -9 6 1 93.77 80.00 21.39 o -7 6 1 288.75 250.24 34.96 o -5 6 1 585.22 576.86 23.90 o -3 6 1 1043.66 981.36 28.28 o -1 6 1 1344.01 1365.26 33.94 o 1 6 1 1614.96 1513.45 33.01 o 3 6 1 1633.05 1554.73 76.42 o 5 6 1 1464.54 1432.78 33.28 o 7 6 1 1118.78 1122.60 52.76 o 9 6 1 721.54 732.89 36.95 o -2 7 1 722.95 708.91 27.42 o 0 7 1 142.23 121.06 17.57 o 2 7 1 92.48 84.75 16.92 o -18 0 2 771.86 747.19 35.76 o -16 0 2 1166.80 1103.06 39.44 o -14 0 2 1588.45 1611.58 42.13 o -12 0 2 112.61 114.07 17.03 o -10 0 2 1673.76 1746.09 36.90 o -8 0 2 3.50 16.44 10.20 o -6 0 2 4275.20 5325.55 37.97 o -4 0 2 5852.82 6722.62 338.12 o -2 0 2 12563.72 13598.30 64.95 o 0 0 2 30500.11 25525.80 184.16 o 2 0 2 60194.50 54779.05 324.84 o 4 0 2 28439.84 29275.96 178.89 o 6 0 2 20762.61 22055.68 146.01 o 8 0 2 33589.10 33624.05 213.93 o 10 0 2 11492.86 11617.42 102.09 o 12 0 2 8326.77 8120.73 85.78 o 14 0 2 5098.83 4685.16 68.09 o 16 0 2 2762.53 2605.51 55.45 o 18 0 2 995.74 929.59 36.26 o -19 1 2 2.38 11.74 13.31 o -17 1 2 9.53 9.32 12.74 o -15 1 2 25.25 29.22 11.82 o -13 1 2 74.56 81.17 13.61 o -11 1 2 158.13 175.10 11.93 o -9 1 2 322.77 345.65 9.89 o -7 1 2 569.61 545.01 51.01 o -5 1 2 1006.90 1082.57 17.23 o -3 1 2 1370.00 1343.32 33.02 o -1 1 2 1609.34 1496.29 11.43 o 1 1 2 1405.05 1313.28 10.68 o 3 1 2 946.71 904.45 45.32 o 5 1 2 492.53 479.33 15.38 o 7 1 2 175.85 165.89 6.38 o 9 1 2 61.22 76.01 6.81 o 11 1 2 10.07 12.25 6.57 o 13 1 2 0.47 7.40 9.57 o 15 1 2 1.57 3.46 9.68 o 17 1 2 2.20 4.41 11.92 o -18 2 2 619.72 630.27 24.91 o -16 2 2 961.23 923.53 26.41 o -14 2 2 1383.77 1389.21 28.53 o -12 2 2 142.25 147.54 9.83 o -10 2 2 1661.73 1645.37 48.02 o -8 2 2 286.88 360.80 13.77 o -6 2 2 1932.19 2099.14 29.28 o -4 2 2 856.97 888.79 12.88 o -2 2 2 2866.95 2906.49 81.89 o 0 2 2 12228.05 11656.14 248.45 o 2 2 2 22250.29 24038.21 562.93 o 4 2 2 12378.60 12408.50 167.15 o 6 2 2 11486.21 11173.20 117.07 o 8 2 2 20999.39 21072.87 144.54 o 10 2 2 6773.81 7025.06 76.73 o 12 2 2 5867.98 5938.44 98.30 o 14 2 2 3611.27 3384.99 174.47 o 16 2 2 1977.02 1972.93 87.14 o 18 2 2 747.17 812.87 28.23 o -17 3 2 47.51 85.25 26.63 o -15 3 2 118.37 127.58 15.38 o -13 3 2 328.46 342.99 14.18 o -11 3 2 645.22 714.03 16.94 o -9 3 2 1165.31 1220.67 16.13 o -7 3 2 1795.78 1900.05 17.73 o -5 3 2 2666.75 2765.60 17.92 o -3 3 2 3015.02 3229.48 84.58 o -1 3 2 3030.13 2603.46 128.38 o 1 3 2 2514.61 2302.63 59.13 o 3 3 2 1733.77 1742.06 40.37 o 5 3 2 963.18 926.75 11.89 o 7 3 2 345.19 334.40 7.76 o 9 3 2 117.19 127.98 6.76 o 11 3 2 11.27 12.36 6.86 o 13 3 2 0.64 5.37 9.61 o 15 3 2 17.12 22.24 20.79 o 17 3 2 17.68 20.69 17.08 o -14 4 2 669.75 630.06 35.06 o -12 4 2 111.62 102.58 14.49 o -10 4 2 895.03 932.24 33.36 o -8 4 2 267.67 273.81 10.85 o -6 4 2 151.46 156.08 8.94 o -4 4 2 47.28 27.01 8.36 o -2 4 2 371.12 355.03 13.97 o 0 4 2 2034.68 1879.02 62.50 o 2 4 2 4543.78 4396.70 32.97 o 4 4 2 3018.60 3152.63 121.31 o 6 4 2 3125.83 2878.54 33.62 o 8 4 2 6391.01 6315.88 205.40 o 10 4 2 2215.21 2152.53 32.66 o 12 4 2 2102.17 2266.83 51.06 o -13 5 2 266.19 248.75 26.74 o -11 5 2 474.79 517.87 22.12 o -9 5 2 783.62 823.90 39.28 o -7 5 2 1093.16 1154.64 23.01 o -5 5 2 1464.83 1493.31 24.34 o -3 5 2 1499.28 1560.35 45.34 o -1 5 2 1396.87 1404.20 28.81 o 1 5 2 1085.12 1056.10 24.87 o 3 5 2 722.80 726.80 21.82 o 5 5 2 388.70 374.48 17.65 o 7 5 2 117.77 117.98 14.20 o 9 5 2 31.75 24.96 17.72 o 11 5 2 0.05 10.00 18.71 o -10 6 2 167.02 170.21 26.54 o -8 6 2 24.45 4.46 22.38 o -6 6 2 63.77 69.45 15.60 o -4 6 2 49.15 52.74 15.00 o -2 6 2 139.02 134.59 16.68 o 0 6 2 526.71 470.66 20.63 o 2 6 2 1101.29 975.64 27.67 o 4 6 2 719.76 644.17 23.32 o 6 6 2 731.95 696.43 25.10 o 8 6 2 1510.14 1500.27 77.50 o -1 7 2 504.50 491.07 24.94 o 1 7 2 396.41 404.86 23.43 o -18 1 3 40.07 39.29 13.53 o -16 1 3 5.23 7.94 12.71 o -14 1 3 2287.64 2340.85 36.88 o -12 1 3 1097.38 1151.93 20.74 o -10 1 3 4695.86 5012.74 92.09 o -8 1 3 9001.31 9748.43 96.87 o -6 1 3 26445.74 28402.57 246.01 o -4 1 3 12648.16 13002.69 142.13 o -2 1 3 29097.80 28704.59 431.69 o 0 1 3 45358.57 47958.54 1779.12 o 2 1 3 38545.18 38451.71 636.82 o 4 1 3 6846.09 6471.66 183.39 o 6 1 3 29655.39 25831.37 527.45 o 8 1 3 6204.58 6072.05 239.53 o 10 1 3 4799.93 4409.71 86.80 o 12 1 3 810.66 710.58 71.32 o 14 1 3 1224.03 1051.05 64.37 o 16 1 3 32.30 18.74 10.13 o 18 1 3 2.00 5.83 11.05 o -17 2 3 81.30 90.52 15.49 o -15 2 3 159.28 159.23 15.00 o -13 2 3 282.16 308.30 13.72 o -11 2 3 420.10 421.27 13.75 o -9 2 3 580.58 613.02 16.00 o -7 2 3 792.09 814.68 13.61 o -5 2 3 893.67 907.11 13.65 o -3 2 3 830.37 813.57 13.58 o -1 2 3 614.13 612.19 10.29 o 1 2 3 304.03 311.16 5.40 o 3 2 3 76.87 80.08 3.48 o 5 2 3 3.59 5.12 3.61 o 7 2 3 56.06 67.04 5.86 o 9 2 3 122.58 140.48 7.45 o 11 2 3 132.29 154.33 8.59 o 13 2 3 134.65 149.06 10.37 o 15 2 3 85.53 91.11 13.06 o 17 2 3 52.37 66.66 13.30 o -16 3 3 10.33 16.63 21.68 o -14 3 3 1627.30 1561.95 26.36 o -12 3 3 817.08 812.62 18.39 o -10 3 3 3542.70 3623.26 28.22 o -8 3 3 6615.76 7017.94 112.62 o -6 3 3 14862.65 15794.32 164.54 o -4 3 3 11773.81 12256.56 53.10 o -2 3 3 18992.00 18421.71 235.16 o 0 3 3 25727.87 24870.05 237.09 o 2 3 3 20952.18 20370.90 158.42 o 4 3 3 8376.10 8350.41 208.54 o 6 3 3 16186.96 16242.04 196.69 o 8 3 3 4171.19 4217.46 38.30 o 10 3 3 3503.47 3646.90 54.51 o 12 3 3 570.07 567.91 38.44 o 14 3 3 845.62 859.65 35.07 o 16 3 3 33.16 35.76 15.99 o -15 4 3 226.42 235.16 19.79 o -13 4 3 356.65 355.63 20.13 o -11 4 3 448.90 411.85 19.43 o -9 4 3 505.20 540.45 16.47 o -7 4 3 520.45 543.55 13.49 o -5 4 3 400.77 399.51 11.52 o -3 4 3 207.59 211.34 20.11 o -1 4 3 53.08 62.17 9.01 o 1 4 3 0.39 3.19 7.54 o 3 4 3 55.42 59.93 8.17 o 5 4 3 226.10 221.28 9.71 o 7 4 3 328.81 305.97 10.71 o 9 4 3 395.29 392.44 11.05 o 11 4 3 341.60 339.87 15.81 o 13 4 3 307.56 324.94 17.19 o -12 5 3 369.59 342.55 29.51 o -10 5 3 1321.93 1444.42 46.67 o -8 5 3 2217.05 2460.60 41.82 o -6 5 3 4917.04 5309.20 69.55 o -4 5 3 3760.82 4134.58 276.96 o -2 5 3 5676.23 5902.15 273.35 o 0 5 3 7276.71 6675.10 61.29 o 2 5 3 6195.39 5963.60 79.64 o 4 5 3 2559.33 2286.82 35.59 o 6 5 3 4903.08 4513.30 56.09 o 8 5 3 1381.34 1353.49 66.65 o 10 5 3 1128.69 1156.49 40.92 o 12 5 3 216.76 222.50 24.95 o -9 6 3 204.86 233.79 29.01 o -7 6 3 171.23 164.17 26.54 o -5 6 3 91.68 109.97 16.63 o -3 6 3 18.55 18.52 13.63 o -1 6 3 3.33 9.88 13.55 o 1 6 3 56.02 49.03 14.17 o 3 6 3 149.30 144.37 16.55 o 5 6 3 293.00 261.25 18.41 o 7 6 3 344.45 322.82 20.19 o 9 6 3 365.28 337.06 21.11 o -18 0 4 419.79 454.17 31.39 o -16 0 4 3407.88 3436.43 70.96 o -14 0 4 3246.02 3406.17 65.31 o -12 0 4 6902.77 6949.32 82.77 o -10 0 4 6410.50 6340.94 72.24 o -8 0 4 21570.70 24302.05 460.27 o -6 0 4 10363.00 11082.85 208.89 o -4 0 4 7730.75 8347.13 64.54 o -2 0 4 15539.83 17828.48 303.46 o 0 0 4 15572.45 14623.63 111.31 o 2 0 4 1643.12 1846.07 24.55 o 4 0 4 3525.03 3704.34 40.46 o 6 0 4 723.22 598.73 14.77 o 8 0 4 117.12 89.51 11.29 o 10 0 4 4389.03 3916.35 50.51 o 12 0 4 616.00 489.85 21.89 o 14 0 4 1806.24 1598.20 38.47 o 16 0 4 1486.72 1365.63 40.63 o 18 0 4 738.42 700.41 33.68 o -17 1 4 0.55 5.78 14.17 o -15 1 4 0.05 -6.33 12.04 o -13 1 4 5.74 6.96 11.30 o -11 1 4 34.35 45.67 9.22 o -9 1 4 130.62 140.28 9.13 o -7 1 4 333.79 347.83 7.11 o -5 1 4 768.40 796.07 13.21 o -3 1 4 1331.04 1385.03 22.67 o -1 1 4 1806.64 1889.56 27.96 o 1 1 4 1815.98 1677.35 129.04 o 3 1 4 1504.85 1399.51 100.72 o 5 1 4 1007.47 1042.56 21.67 o 7 1 4 577.98 616.32 54.89 o 9 1 4 295.03 281.93 19.36 o 11 1 4 146.24 151.22 12.79 o 13 1 4 63.71 56.97 7.60 o 15 1 4 22.53 14.51 9.86 o 17 1 4 7.55 0.49 10.57 o -18 2 4 347.46 363.03 27.58 o -16 2 4 2692.51 2814.36 45.77 o -14 2 4 2484.16 2560.63 33.71 o -12 2 4 5691.11 5922.10 57.45 o -10 2 4 4955.47 5182.08 44.89 o -8 2 4 15719.88 16751.20 86.43 o -6 2 4 9144.88 9639.72 71.66 o -4 2 4 7181.69 7707.09 153.78 o -2 2 4 10284.05 11016.16 204.96 o 0 2 4 10352.04 10700.13 52.12 o 2 2 4 16.34 21.86 3.32 o 4 2 4 1346.46 1316.29 12.15 o 6 2 4 116.37 124.66 5.87 o 8 2 4 40.24 37.48 7.40 o 10 2 4 3148.12 3215.68 132.32 o 12 2 4 377.90 396.61 19.97 o 14 2 4 1315.58 1416.29 88.40 o 16 2 4 1107.29 1081.28 54.69 o 18 2 4 564.50 536.58 41.55 o -17 3 4 8.23 -1.19 23.56 o -15 3 4 4.78 6.10 14.80 o -13 3 4 3.71 -5.07 13.03 o -11 3 4 50.95 57.95 12.44 o -9 3 4 234.85 231.99 8.88 o -7 3 4 584.05 604.13 14.16 o -5 3 4 1311.38 1357.72 58.09 o -3 3 4 2152.06 2196.47 39.18 o -1 3 4 2910.86 2575.09 86.94 o 1 3 4 3112.64 3096.41 93.75 o 3 3 4 2979.23 2772.24 31.26 o 5 3 4 2370.00 2364.43 38.18 o 7 3 4 1629.27 1663.98 32.09 o 9 3 4 944.52 991.45 25.47 o 11 3 4 536.64 598.79 15.94 o 13 3 4 253.38 270.35 14.70 o 15 3 4 94.90 123.16 14.23 o -14 4 4 1145.34 1086.50 31.50 o -12 4 4 2517.80 2303.91 202.82 o -10 4 4 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