#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/29/2202911.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_2202911_Fobs loop_ _publ_author_name 'Lee, Clare' 'Harrison, William T. A.' _publ_section_title ; Bis(benzylammonium) hydrogenarsenate monohydrate ; _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1151 _journal_page_last m1153 _journal_volume 59 _journal_year 2003 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 99.705 _cell_angle_beta 93.157 _cell_angle_gamma 97.778 _cell_length_a 6.4400 _cell_length_b 8.9128 _cell_length_c 14.9957 _exptl_crystal_F_000 388.00 _reflns_d_resolution_high 0.7687 _[local]_cod_data_source_file su6056Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' CL04 SOTON DATA' _shelx_refln_list_code 4 _shelx_f_calc_maximum 164.43 _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, -z' loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas 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8744.07 397.43 o 2 2 0 320.45 263.70 11.97 o 3 2 0 395.15 280.72 43.88 o 4 2 0 260.29 248.33 14.70 o 5 2 0 2520.44 2441.82 155.46 o 6 2 0 43.06 59.31 6.05 o 7 2 0 448.82 537.12 36.97 o -8 3 0 161.57 174.99 12.68 o -7 3 0 105.26 64.27 4.93 o -6 3 0 126.52 196.14 12.38 o -5 3 0 271.59 216.76 14.82 o -4 3 0 321.77 310.49 24.58 o -3 3 0 1521.33 1492.56 61.73 o -2 3 0 14.43 15.00 1.43 o -1 3 0 3051.28 2815.71 132.76 o 0 3 0 4122.75 4365.20 241.92 o 1 3 0 193.73 123.08 6.15 o 2 3 0 103.99 78.84 3.99 o 3 3 0 143.14 241.54 12.56 o 4 3 0 1359.58 1358.97 56.95 o 5 3 0 238.97 284.68 24.75 o 6 3 0 846.27 795.08 56.50 o 7 3 0 65.46 51.20 7.03 o -8 4 0 2.79 18.76 15.04 o -7 4 0 226.56 247.84 22.23 o -6 4 0 239.93 216.84 12.91 o -5 4 0 470.41 533.88 38.05 o -4 4 0 2190.69 2103.61 95.56 o -3 4 0 7.92 7.82 2.35 o -2 4 0 4201.02 4145.12 251.67 o -1 4 0 2192.78 2204.76 117.80 o 0 4 0 789.13 703.62 35.67 o 1 4 0 490.81 402.13 29.70 o 2 4 0 751.96 674.96 36.33 o 3 4 0 1229.47 1303.17 47.88 o 4 4 0 0.17 6.87 2.35 o 5 4 0 512.82 478.91 28.14 o 6 4 0 199.61 152.94 17.12 o 7 4 0 10.66 12.31 4.88 o -7 5 0 1.63 -1.98 2.81 o -6 5 0 144.96 190.53 16.20 o -5 5 0 334.60 363.41 19.83 o -4 5 0 128.74 127.21 9.01 o -3 5 0 3389.87 3607.29 175.34 o -2 5 0 434.77 447.84 26.62 o -1 5 0 312.19 285.63 15.70 o 0 5 0 2172.32 2115.17 118.75 o 1 5 0 404.51 360.89 23.62 o 2 5 0 370.62 317.22 25.11 o 3 5 0 18.98 22.50 2.12 o 4 5 0 1186.67 1168.83 67.83 o 5 5 0 573.48 562.67 26.18 o 6 5 0 33.45 35.79 6.57 o -7 6 0 335.22 317.65 36.15 o -6 6 0 75.49 114.45 8.66 o -5 6 0 122.89 131.57 7.27 o -4 6 0 2111.00 2186.86 168.18 o -3 6 0 11.76 12.10 2.32 o -2 6 0 1286.13 1237.79 65.66 o -1 6 0 1060.63 1146.81 81.16 o 0 6 0 776.39 731.31 44.53 o 1 6 0 1571.85 1556.96 103.17 o 2 6 0 364.94 313.73 21.06 o 3 6 0 1522.88 1696.70 100.80 o 4 6 0 387.19 377.70 24.46 o 5 6 0 925.43 1046.85 73.73 o 6 6 0 111.42 103.79 11.11 o -7 7 0 112.41 93.93 11.31 o -6 7 0 201.02 206.25 22.99 o -5 7 0 444.39 398.97 51.25 o -4 7 0 30.80 31.23 4.18 o -3 7 0 1079.58 1179.07 75.76 o -2 7 0 56.17 73.28 5.52 o -1 7 0 23.03 14.24 2.14 o 0 7 0 271.66 260.40 19.60 o 1 7 0 278.93 233.86 11.53 o 2 7 0 1177.51 1145.82 67.09 o 3 7 0 8.50 12.37 2.24 o 4 7 0 339.65 299.50 22.37 o 5 7 0 268.76 293.76 28.05 o -6 8 0 322.89 313.89 55.11 o -5 8 0 0.88 -2.48 4.32 o -4 8 0 592.90 612.61 46.35 o -3 8 0 440.74 463.78 22.20 o -2 8 0 428.79 459.79 33.79 o -1 8 0 49.65 47.16 6.46 o 0 8 0 39.37 39.39 3.63 o 1 8 0 1030.53 927.52 66.46 o 2 8 0 5.80 7.72 3.09 o 3 8 0 636.95 614.60 32.57 o 4 8 0 237.81 218.85 17.48 o 5 8 0 62.60 53.57 7.27 o -6 9 0 20.57 19.72 5.66 o -5 9 0 149.87 172.31 27.87 o -4 9 0 393.92 390.05 26.92 o -3 9 0 74.47 83.78 9.22 o -2 9 0 460.77 492.68 45.06 o -1 9 0 73.99 80.54 12.87 o 0 9 0 368.41 425.73 69.82 o 1 9 0 7.81 -4.60 4.60 o 2 9 0 474.69 472.03 39.52 o 3 9 0 294.00 261.80 34.59 o 4 9 0 37.37 21.17 9.06 o -5 10 0 52.20 29.75 12.44 o -4 10 0 332.65 375.76 32.48 o -3 10 0 343.57 393.71 36.98 o -2 10 0 157.15 116.17 27.00 o -1 10 0 925.59 899.41 122.30 o 0 10 0 79.41 123.58 9.89 o 1 10 0 1217.97 1382.30 159.61 o 2 10 0 90.13 96.85 15.88 o -3 11 0 181.20 197.36 22.09 o -2 11 0 63.20 70.90 7.52 o -1 11 0 41.57 29.03 8.61 o 0 11 0 524.92 537.58 52.92 o 1 11 0 60.92 87.98 32.95 o -1 -11 1 182.42 160.32 14.67 o 0 -11 1 487.41 482.59 68.22 o 1 -11 1 0.28 3.21 7.38 o 2 -11 1 309.68 323.06 42.12 o 3 -11 1 82.07 104.60 17.84 o -3 -10 1 66.11 86.47 16.63 o -2 -10 1 373.46 477.71 41.33 o -1 -10 1 322.68 257.74 35.29 o 0 -10 1 19.51 12.15 6.60 o 1 -10 1 700.26 739.40 100.27 o 2 -10 1 196.30 217.07 25.81 o 3 -10 1 736.53 809.23 58.73 o 4 -10 1 200.01 174.79 36.08 o 5 -10 1 151.31 121.31 29.30 o -4 -9 1 66.89 41.82 9.46 o -3 -9 1 110.10 104.12 12.05 o -2 -9 1 888.09 857.96 79.94 o -1 -9 1 119.75 123.54 13.99 o 0 -9 1 578.79 579.25 60.64 o 1 -9 1 80.17 81.03 11.97 o 2 -9 1 454.37 488.41 53.56 o 3 -9 1 226.15 263.52 20.15 o 4 -9 1 496.02 468.63 24.51 o 5 -9 1 360.81 388.75 60.53 o 6 -9 1 31.98 36.95 7.35 o -5 -8 1 43.67 25.29 8.57 o -4 -8 1 427.66 478.21 37.59 o -3 -8 1 320.37 312.26 36.21 o -2 -8 1 57.46 61.97 7.31 o -1 -8 1 1599.61 1583.88 92.00 o 0 -8 1 82.65 87.51 5.04 o 1 -8 1 355.61 382.08 13.22 o 2 -8 1 65.66 68.13 5.89 o 3 -8 1 467.40 450.61 20.51 o 4 -8 1 333.54 332.19 26.66 o 5 -8 1 21.59 21.59 7.77 o 6 -8 1 295.53 332.42 47.41 o -5 -7 1 271.33 275.09 19.55 o -4 -7 1 281.62 256.03 19.48 o -3 -7 1 2.50 3.26 2.46 o -2 -7 1 790.17 858.23 46.35 o -1 -7 1 466.14 465.02 33.15 o 0 -7 1 502.50 530.33 41.83 o 1 -7 1 230.46 246.78 18.62 o 2 -7 1 101.77 110.98 5.93 o 3 -7 1 725.48 721.49 28.56 o 4 -7 1 1.09 1.04 1.81 o 5 -7 1 412.43 487.61 42.83 o 6 -7 1 320.90 288.94 28.37 o 7 -7 1 139.67 141.60 15.58 o -6 -6 1 282.63 271.43 23.26 o -5 -6 1 383.14 419.12 24.63 o -4 -6 1 509.50 499.94 32.66 o -3 -6 1 1831.64 1763.87 114.35 o -2 -6 1 73.16 71.68 6.57 o -1 -6 1 2426.71 2510.58 139.05 o 0 -6 1 442.55 454.10 31.14 o 1 -6 1 1549.07 1506.68 123.65 o 2 -6 1 1707.69 1737.10 84.65 o 3 -6 1 576.82 604.19 47.44 o 4 -6 1 2061.49 2150.60 161.85 o 5 -6 1 10.70 13.24 2.84 o 6 -6 1 419.50 394.80 29.57 o 7 -6 1 120.33 115.03 11.45 o -6 -5 1 202.46 184.94 14.58 o -5 -5 1 296.13 316.11 13.44 o -4 -5 1 720.67 683.33 38.35 o -3 -5 1 247.36 236.48 10.26 o -2 -5 1 248.26 239.72 9.52 o -1 -5 1 106.82 106.26 7.29 o 0 -5 1 1314.11 1169.35 91.63 o 1 -5 1 295.76 262.18 17.13 o 2 -5 1 545.83 526.49 21.52 o 3 -5 1 1793.81 1761.20 131.44 o 4 -5 1 32.49 45.25 2.72 o 5 -5 1 629.21 658.07 59.78 o 6 -5 1 119.09 113.84 9.35 o 7 -5 1 43.79 39.91 7.62 o -7 -4 1 10.67 10.28 4.83 o -6 -4 1 335.45 377.11 43.21 o -5 -4 1 608.21 557.73 26.37 o -4 -4 1 113.62 118.99 7.29 o -3 -4 1 376.06 341.49 27.49 o -2 -4 1 18.85 20.99 2.06 o -1 -4 1 1105.67 982.86 95.79 o 0 -4 1 55.91 42.52 4.54 o 1 -4 1 2329.84 2338.12 108.07 o 2 -4 1 3502.98 3704.40 190.24 o 3 -4 1 5.64 2.50 1.35 o 4 -4 1 1995.74 2177.85 146.74 o 5 -4 1 341.62 307.16 20.79 o 6 -4 1 371.82 395.65 23.09 o 7 -4 1 236.32 194.45 17.83 o 8 -4 1 102.20 106.29 16.63 o -7 -3 1 12.51 18.37 7.16 o -6 -3 1 72.34 97.32 10.62 o -5 -3 1 44.24 19.95 5.23 o -4 -3 1 443.71 458.09 16.90 o -3 -3 1 271.57 279.32 12.58 o -2 -3 1 928.13 880.44 48.30 o -1 -3 1 368.41 328.48 16.24 o 0 -3 1 694.70 680.66 37.10 o 1 -3 1 1004.01 886.60 42.94 o 2 -3 1 46.10 48.15 2.43 o 3 -3 1 2574.71 2626.07 152.35 o 4 -3 1 48.31 34.11 3.05 o 5 -3 1 82.46 108.05 6.29 o 6 -3 1 237.92 202.42 12.55 o 7 -3 1 132.29 120.81 7.83 o 8 -3 1 129.32 257.67 25.88 o -7 -2 1 262.14 269.95 19.50 o -6 -2 1 2.13 11.29 4.63 o -5 -2 1 1262.73 1525.04 98.99 o -4 -2 1 3.96 2.20 3.81 o -3 -2 1 1254.83 1194.86 78.39 o -2 -2 1 52.78 60.91 4.26 o -1 -2 1 6082.65 5955.32 333.93 o 0 -2 1 9448.44 10221.02 659.45 o 1 -2 1 2189.60 2085.31 84.05 o 2 -2 1 413.68 363.67 7.78 o 3 -2 1 1214.79 1236.22 63.43 o 4 -2 1 308.28 385.82 20.84 o 5 -2 1 6.66 6.67 1.73 o 6 -2 1 28.86 43.55 4.03 o 7 -2 1 313.45 373.19 35.65 o 8 -2 1 29.20 43.20 6.42 o -8 -1 1 73.95 70.99 12.05 o -7 -1 1 185.44 221.33 21.31 o -6 -1 1 567.11 683.34 48.72 o 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24.88 o -2 1 1 4033.25 4073.38 207.88 o -1 1 1 3937.30 4012.71 176.49 o 0 1 1 56.62 60.89 3.08 o 1 1 1 3947.55 3915.94 157.12 o 2 1 1 40.30 32.82 1.49 o 3 1 1 544.93 521.51 20.77 o 4 1 1 142.75 156.14 21.27 o 5 1 1 925.08 974.16 60.06 o 6 1 1 420.44 526.81 36.07 o 7 1 1 7.97 9.42 7.26 o 8 1 1 124.82 163.79 26.08 o -8 2 1 30.36 41.09 7.65 o -7 2 1 223.04 266.28 20.83 o -6 2 1 0.30 1.25 1.71 o -5 2 1 921.67 1035.07 55.94 o -4 2 1 29.28 27.94 2.30 o -3 2 1 505.60 528.22 28.49 o -2 2 1 2994.86 2737.89 174.83 o -1 2 1 5526.61 5610.79 316.23 o 0 2 1 248.12 241.53 10.65 o 1 2 1 2256.59 2571.63 128.50 o 2 2 1 302.49 231.40 14.46 o 3 2 1 451.14 446.83 15.23 o 4 2 1 498.43 504.55 33.63 o 5 2 1 424.04 498.84 29.74 o 6 2 1 0.01 3.04 4.49 o 7 2 1 408.62 438.29 27.18 o -8 3 1 215.50 207.95 23.37 o -7 3 1 4.91 8.82 2.12 o -6 3 1 111.42 148.01 8.40 o -5 3 1 155.74 179.83 12.03 o -4 3 1 538.69 598.07 54.63 o -3 3 1 714.55 711.10 40.28 o -2 3 1 51.11 59.34 2.75 o -1 3 1 1730.15 1508.39 75.47 o 0 3 1 2639.68 2662.58 161.29 o 1 3 1 12.16 13.19 1.28 o 2 3 1 101.40 84.13 2.91 o 3 3 1 85.48 82.12 4.22 o 4 3 1 1106.91 1215.37 49.80 o 5 3 1 3.36 12.94 6.87 o 6 3 1 630.89 716.05 52.80 o 7 3 1 116.23 107.07 9.54 o -8 4 1 4.94 5.43 10.18 o -7 4 1 630.83 713.71 85.20 o -6 4 1 6.06 12.74 2.09 o -5 4 1 752.70 766.80 69.32 o -4 4 1 1227.39 1321.17 59.34 o -3 4 1 1964.83 1904.90 109.87 o -2 4 1 1471.24 1441.55 49.66 o -1 4 1 1005.46 1088.52 56.81 o 0 4 1 6413.01 6662.71 395.95 o 1 4 1 518.20 543.30 32.27 o 2 4 1 798.69 839.98 25.39 o 3 4 1 722.71 640.42 36.07 o 4 4 1 430.30 376.92 13.13 o 5 4 1 894.80 983.31 49.98 o 6 4 1 11.63 15.63 8.56 o 7 4 1 85.91 47.52 8.84 o -7 5 1 0.78 -0.68 3.09 o -6 5 1 531.25 525.15 34.68 o -5 5 1 93.60 110.45 6.35 o -4 5 1 323.60 290.87 26.07 o -3 5 1 1846.71 1900.37 110.65 o -2 5 1 83.75 86.76 5.13 o -1 5 1 490.36 432.46 22.07 o 0 5 1 529.42 501.65 24.98 o 1 5 1 751.52 709.94 36.33 o 2 5 1 330.29 350.34 16.84 o 3 5 1 51.02 47.44 2.93 o 4 5 1 955.09 880.37 31.35 o 5 5 1 28.90 32.23 11.28 o 6 5 1 49.04 55.67 8.86 o -7 6 1 291.53 254.57 34.72 o -6 6 1 47.75 45.57 5.70 o -5 6 1 392.69 360.65 21.31 o -4 6 1 1586.97 1583.79 107.68 o -3 6 1 149.55 138.68 8.36 o -2 6 1 2128.81 2138.34 140.54 o -1 6 1 100.66 96.96 7.80 o 0 6 1 771.29 707.36 39.82 o 1 6 1 683.20 636.72 51.36 o 2 6 1 1684.07 1558.30 82.24 o 3 6 1 854.96 855.63 53.47 o 4 6 1 32.22 30.60 2.74 o 5 6 1 1100.72 1143.06 61.62 o 6 6 1 233.92 260.61 47.94 o -7 7 1 55.86 43.53 8.84 o -6 7 1 210.99 216.39 12.96 o -5 7 1 340.66 356.17 15.29 o -4 7 1 3.18 5.97 2.25 o -3 7 1 1040.49 1065.19 82.85 o -2 7 1 2.77 4.61 1.94 o -1 7 1 304.19 348.07 23.25 o 0 7 1 57.25 52.25 5.40 o 1 7 1 696.04 675.98 46.78 o 2 7 1 501.57 516.19 36.71 o 3 7 1 55.94 48.41 6.58 o 4 7 1 425.14 438.09 28.65 o 5 7 1 116.28 123.01 12.28 o -6 8 1 258.63 289.41 21.52 o -5 8 1 108.12 104.89 7.24 o -4 8 1 410.65 464.85 37.15 o -3 8 1 151.15 166.49 8.93 o -2 8 1 488.21 481.81 34.11 o -1 8 1 40.73 55.52 6.85 o 0 8 1 433.61 476.92 31.25 o 1 8 1 431.48 430.35 33.26 o 2 8 1 58.36 63.77 7.36 o 3 8 1 942.56 904.53 101.78 o 4 8 1 82.75 89.52 17.57 o -5 9 1 483.53 541.85 37.34 o -4 9 1 40.84 51.83 8.66 o -3 9 1 196.94 182.03 15.23 o -2 9 1 245.89 260.22 25.10 o -1 9 1 119.36 123.73 19.55 o 0 9 1 782.51 824.26 109.62 o 1 9 1 120.50 101.07 13.34 o 2 9 1 736.13 747.19 77.34 o 3 9 1 133.82 114.10 19.77 o -4 10 1 618.77 667.94 79.75 o -3 10 1 33.06 23.14 7.03 o -2 10 1 472.17 543.18 41.69 o -1 10 1 231.55 243.19 26.68 o 0 10 1 126.63 122.85 16.42 o 1 10 1 1454.59 1793.44 137.83 o 2 10 1 0.18 -4.25 5.50 o -3 11 1 385.50 388.43 29.44 o -2 11 1 78.70 55.22 9.89 o -1 11 1 290.91 315.81 20.31 o 0 11 1 450.94 415.71 44.33 o -1 -11 2 408.33 354.56 38.49 o 0 -11 2 301.68 280.53 50.35 o 1 -11 2 30.25 37.75 9.42 o 2 -11 2 459.99 472.03 69.43 o 3 -11 2 0.47 -5.54 5.54 o -3 -10 2 10.36 23.62 13.52 o -2 -10 2 659.07 591.79 72.66 o -1 -10 2 79.95 79.35 12.66 o 0 -10 2 482.17 482.10 40.98 o 1 -10 2 171.58 179.06 17.20 o 2 -10 2 13.17 8.09 5.66 o 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