#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2016038.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_2016038_Fobs loop_ _publ_author_name 'Lee, Clare' 'Harrison, William T. A.' _publ_section_title ; Tetraethylammonium dihydrogenarsenate bis(arsenic acid) and 1,4-diazoniabicyclo[2.2.2]octane bis(dihydrogenarsenate) arsenic acid: hydrogen-bonded networks containing dihydrogenarsenate anions and neutral arsenic acid molecules ; _journal_coeditor_code GD3110 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m308 _journal_page_last m311 _journal_volume 63 _journal_year 2007 _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 107.637 _cell_angle_gamma 90.000 _cell_length_a 8.1285 _cell_length_b 22.2104 _cell_length_c 10.0056 _exptl_crystal_F_000 1064.00 _reflns_d_resolution_high 0.6588 _[local]_cod_data_source_file gd3110IIsup3.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' cl14 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 422.73 _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 90045.70 86224.14 415.29 o 4 0 0 182.43 164.09 27.17 o 6 0 0 3210.36 3160.79 78.82 o 8 0 0 1188.96 1163.86 64.40 o 10 0 0 997.98 952.97 87.68 o 1 1 0 2273.30 2473.58 46.18 o 2 1 0 7273.34 7909.12 48.00 o 3 1 0 1863.64 1724.71 26.21 o 4 1 0 17925.15 17945.33 94.42 o 5 1 0 97.81 104.80 20.17 o 6 1 0 12253.87 12456.01 103.54 o 7 1 0 2560.22 2630.41 55.23 o 8 1 0 3439.08 3386.42 74.57 o 9 1 0 1127.98 1185.46 61.48 o 10 1 0 429.35 472.47 52.22 o 11 1 0 191.82 155.12 69.93 o 0 2 0 12.82 10.53 8.27 o 1 2 0 831.29 757.30 24.46 o 2 2 0 8354.38 9100.66 54.17 o 3 2 0 7442.29 7435.33 62.36 o 4 2 0 13009.99 13310.86 79.69 o 5 2 0 3032.59 3029.85 44.68 o 6 2 0 1583.85 1611.64 39.04 o 7 2 0 15.56 2.09 26.40 o 8 2 0 277.92 265.63 36.73 o 9 2 0 655.84 661.44 46.43 o 10 2 0 1718.67 1760.06 89.76 o 11 2 0 220.04 301.95 74.95 o 1 3 0 13135.82 13811.70 86.07 o 2 3 0 2.72 12.66 11.63 o 3 3 0 9518.08 9824.90 62.20 o 4 3 0 106.10 120.87 17.58 o 5 3 0 2262.74 2250.83 39.47 o 6 3 0 447.51 455.23 29.30 o 7 3 0 712.40 708.91 36.49 o 8 3 0 282.80 334.11 38.12 o 9 3 0 282.44 237.00 39.53 o 10 3 0 166.99 119.83 53.79 o 11 3 0 97.29 134.37 54.88 o 0 4 0 682.18 840.47 17.14 o 1 4 0 5598.43 5839.34 59.12 o 2 4 0 843.79 724.49 19.40 o 3 4 0 94.48 139.32 14.58 o 4 4 0 65.12 72.92 15.64 o 5 4 0 2195.60 2132.99 38.29 o 6 4 0 9423.63 9220.67 91.10 o 7 4 0 13.52 -16.26 27.01 o 8 4 0 23.51 18.55 32.03 o 9 4 0 755.09 704.07 54.15 o 10 4 0 489.42 534.29 63.97 o 11 4 0 301.50 280.18 60.29 o 1 5 0 7497.16 8031.99 196.33 o 2 5 0 1661.44 1622.26 43.29 o 3 5 0 10854.47 10477.88 75.24 o 4 5 0 1234.08 1324.76 31.14 o 5 5 0 15909.50 15798.78 109.49 o 6 5 0 557.39 568.93 33.64 o 7 5 0 1060.77 1067.45 41.71 o 8 5 0 1244.95 1161.61 47.03 o 9 5 0 32.37 -19.40 38.45 o 10 5 0 119.51 140.19 55.62 o 11 5 0 23.09 36.37 54.29 o 0 6 0 208.16 180.17 16.56 o 1 6 0 69142.12 69550.76 369.02 o 2 6 0 2759.85 2976.10 43.94 o 3 6 0 8814.93 8994.68 69.73 o 4 6 0 361.23 381.93 22.33 o 5 6 0 608.31 606.07 29.41 o 6 6 0 2344.05 2307.03 50.14 o 7 6 0 2106.36 2136.30 53.04 o 8 6 0 13.36 60.94 36.20 o 9 6 0 432.27 400.28 49.27 o 10 6 0 745.55 767.80 62.23 o 11 6 0 129.42 163.91 59.76 o 1 7 0 43.30 50.37 12.33 o 2 7 0 1718.73 1866.18 37.88 o 3 7 0 3428.32 3385.57 54.45 o 4 7 0 156.81 170.35 20.64 o 5 7 0 12077.07 12131.36 96.18 o 6 7 0 4829.92 4694.22 67.62 o 7 7 0 11025.44 10968.05 109.89 o 8 7 0 4066.62 4019.14 85.46 o 9 7 0 3660.63 3616.11 87.06 o 10 7 0 612.30 588.63 59.88 o 11 7 0 190.74 209.83 60.99 o 0 8 0 4322.19 4167.28 57.44 o 1 8 0 926.59 915.12 21.67 o 2 8 0 181.12 100.13 18.88 o 3 8 0 11190.08 11303.48 101.64 o 4 8 0 2188.97 2132.41 53.04 o 5 8 0 5945.52 5976.58 80.37 o 6 8 0 458.79 442.23 37.55 o 7 8 0 304.49 328.38 38.05 o 8 8 0 389.00 417.29 41.98 o 9 8 0 1699.52 1714.86 66.73 o 10 8 0 558.59 584.47 58.94 o 11 8 0 1654.39 1768.08 99.29 o 1 9 0 5136.46 5448.29 58.49 o 2 9 0 9310.26 8728.97 157.98 o 3 9 0 1489.91 1557.33 41.92 o 4 9 0 17129.21 17252.05 195.51 o 5 9 0 949.41 964.09 36.75 o 6 9 0 2908.62 2950.97 65.68 o 7 9 0 98.62 110.48 35.19 o 8 9 0 7.80 -8.23 35.06 o 9 9 0 168.25 117.05 40.92 o 10 9 0 57.47 38.65 46.07 o 11 9 0 0.07 2.10 59.78 o 0 10 0 7578.65 7766.36 125.93 o 1 10 0 4170.93 3897.80 43.74 o 2 10 0 5265.39 5440.78 94.41 o 3 10 0 1376.21 1593.72 44.42 o 4 10 0 2261.00 2294.79 56.93 o 5 10 0 3920.47 3887.77 78.07 o 6 10 0 12.73 -15.61 29.61 o 7 10 0 1779.81 1706.65 58.55 o 8 10 0 22.99 1.86 34.48 o 9 10 0 369.09 336.67 46.13 o 10 10 0 152.43 200.36 45.94 o 11 10 0 431.41 498.97 71.51 o 1 11 0 204.98 212.99 13.40 o 2 11 0 2052.88 1886.35 34.74 o 3 11 0 47.45 83.36 25.44 o 4 11 0 2777.30 2745.83 63.34 o 5 11 0 0.25 22.04 32.92 o 6 11 0 521.30 559.64 40.15 o 7 11 0 25.82 23.63 31.68 o 8 11 0 1896.84 2003.03 68.43 o 9 11 0 0.65 -5.54 37.14 o 10 11 0 56.07 44.34 42.96 o 11 11 0 16.16 35.17 55.89 o 0 12 0 8056.36 8005.53 81.97 o 1 12 0 52.41 41.19 12.55 o 2 12 0 6611.19 6294.33 131.82 o 3 12 0 255.07 276.09 31.28 o 4 12 0 14.70 4.95 28.18 o 5 12 0 2274.60 2284.27 66.31 o 6 12 0 448.84 392.39 38.28 o 7 12 0 660.30 646.88 45.31 o 8 12 0 490.17 511.70 46.27 o 9 12 0 116.12 120.87 41.02 o 10 12 0 97.13 107.46 44.19 o 1 13 0 0.16 3.87 17.44 o 2 13 0 1785.80 1780.19 34.90 o 3 13 0 237.77 188.77 30.99 o 4 13 0 42.89 29.74 31.77 o 5 13 0 4379.84 4321.06 86.46 o 6 13 0 1491.73 1521.56 60.82 o 7 13 0 1372.03 1354.77 56.57 o 8 13 0 4883.56 4996.16 100.82 o 9 13 0 487.28 562.27 52.52 o 10 13 0 506.14 548.03 55.55 o 0 14 0 1236.39 1131.19 37.91 o 1 14 0 28486.70 28107.23 210.00 o 2 14 0 1892.63 1893.28 37.91 o 3 14 0 3649.27 3616.52 70.09 o 4 14 0 2290.11 2364.78 64.58 o 5 14 0 713.93 710.77 48.17 o 6 14 0 786.29 785.93 50.40 o 7 14 0 1706.07 1710.10 62.56 o 8 14 0 427.25 418.94 46.25 o 9 14 0 322.28 370.05 49.82 o 10 14 0 656.36 670.45 58.50 o 1 15 0 4904.19 4855.31 60.75 o 2 15 0 3459.89 3489.17 65.68 o 3 15 0 11569.10 11539.41 125.22 o 4 15 0 1960.16 1932.96 61.66 o 5 15 0 11619.71 11733.47 144.10 o 6 15 0 539.31 491.13 47.27 o 7 15 0 1866.45 1846.41 64.25 o 8 15 0 62.87 51.73 39.18 o 9 15 0 224.35 229.45 47.25 o 10 15 0 119.11 135.43 47.27 o 0 16 0 954.47 965.80 41.34 o 1 16 0 5338.79 5201.59 71.79 o 2 16 0 417.56 377.69 33.07 o 3 16 0 6269.21 6098.94 94.61 o 4 16 0 834.82 831.80 55.34 o 5 16 0 2174.53 2300.55 69.95 o 6 16 0 1525.00 1547.48 65.10 o 7 16 0 2.89 28.03 35.04 o 8 16 0 21.62 -1.73 36.45 o 9 16 0 910.88 885.32 61.21 o 10 16 0 201.51 147.84 47.56 o 1 17 0 148.24 170.60 25.29 o 2 17 0 5520.34 5287.38 84.44 o 3 17 0 89.82 83.40 33.00 o 4 17 0 1097.85 957.21 47.94 o 5 17 0 557.53 560.54 45.03 o 6 17 0 13.85 11.34 37.00 o 7 17 0 2359.97 2375.85 74.07 o 8 17 0 2.07 14.71 37.47 o 9 17 0 972.73 916.86 60.84 o 10 17 0 3.36 71.12 47.12 o 0 18 0 809.48 750.36 55.35 o 1 18 0 2322.79 2248.08 48.54 o 2 18 0 62.53 76.28 28.94 o 3 18 0 393.70 384.47 38.94 o 4 18 0 490.83 504.85 42.56 o 5 18 0 15.24 7.26 33.46 o 6 18 0 981.25 1018.73 58.63 o 7 18 0 127.22 153.62 35.55 o 8 18 0 4.90 24.72 40.04 o 9 18 0 4.62 -5.70 42.82 o 1 19 0 707.34 692.22 38.19 o 2 19 0 1895.23 1810.70 56.25 o 3 19 0 597.51 590.18 42.00 o 4 19 0 1455.09 1420.32 59.36 o 5 19 0 2.63 37.19 37.33 o 6 19 0 757.30 693.37 54.24 o 7 19 0 1640.37 1691.69 76.03 o 8 19 0 166.70 189.06 45.15 o 9 19 0 403.46 445.15 54.04 o 0 20 0 17013.18 16355.52 404.79 o 1 20 0 1736.38 1615.19 64.23 o 2 20 0 4163.38 4076.70 80.65 o 3 20 0 190.68 198.74 35.19 o 4 20 0 1.72 -20.73 33.49 o 5 20 0 37.03 60.92 36.33 o 6 20 0 536.96 518.25 51.01 o 7 20 0 31.32 67.31 41.40 o 8 20 0 285.49 327.10 49.58 o 9 20 0 54.38 100.34 46.54 o 1 21 0 1113.02 1074.60 57.35 o 2 21 0 3232.27 3155.88 80.62 o 3 21 0 2595.70 2548.04 72.22 o 4 21 0 4186.24 4267.45 94.92 o 5 21 0 202.48 190.66 40.19 o 6 21 0 2612.19 2768.80 88.43 o 7 21 0 80.09 63.98 43.11 o 8 21 0 1502.24 1598.55 72.78 o 9 21 0 199.26 182.57 48.67 o 0 22 0 506.15 361.90 74.49 o 1 22 0 66.27 77.11 36.34 o 2 22 0 2986.60 2907.49 88.78 o 3 22 0 281.73 260.67 38.19 o 4 22 0 3662.53 3531.48 88.66 o 5 22 0 604.11 507.29 48.85 o 6 22 0 204.07 229.66 46.67 o 7 22 0 0.20 6.36 43.96 o 8 22 0 515.02 537.01 54.90 o 1 23 0 1343.93 1293.75 67.85 o 2 23 0 305.34 308.63 48.55 o 3 23 0 1209.00 1183.23 56.42 o 4 23 0 1709.31 1769.17 68.76 o 5 23 0 804.31 902.56 58.50 o 6 23 0 1407.09 1437.63 71.76 o 7 23 0 1.71 -10.16 43.58 o 8 23 0 586.52 590.94 57.14 o 0 24 0 3283.06 3090.91 164.31 o 1 24 0 1465.30 1369.39 85.97 o 2 24 0 779.14 755.44 57.62 o 3 24 0 37.11 22.26 42.32 o 4 24 0 11.62 -0.01 38.76 o 5 24 0 145.39 99.51 41.41 o 6 24 0 455.93 475.80 57.12 o 7 24 0 1.15 -40.92 43.71 o 8 24 0 28.69 26.68 42.91 o 1 25 0 162.01 166.37 52.58 o 2 25 0 659.72 734.10 103.81 o 3 25 0 527.58 534.45 57.53 o 4 25 0 503.17 496.28 59.68 o 5 25 0 0.33 0.88 37.91 o 6 25 0 17.20 29.57 43.75 o 7 25 0 343.69 371.63 56.19 o 0 26 0 347.90 301.66 79.74 o 1 26 0 1401.17 1363.39 89.10 o 2 26 0 360.89 320.39 49.80 o 3 26 0 151.92 161.06 64.51 o 4 26 0 61.25 118.82 49.70 o 5 26 0 54.40 22.09 52.32 o 6 26 0 337.21 376.09 53.82 o 7 26 0 65.10 42.32 48.31 o 1 27 0 35.73 -24.03 45.73 o 2 27 0 418.64 385.78 69.59 o 3 27 0 113.23 122.85 50.75 o 4 27 0 251.31 222.07 57.24 o 5 27 0 320.64 302.72 59.56 o 6 27 0 78.45 44.29 56.98 o 7 27 0 939.12 779.56 127.17 o 0 28 0 695.04 760.70 103.83 o 1 28 0 248.33 345.83 62.17 o 2 28 0 323.38 334.89 69.53 o 3 28 0 627.92 618.94 65.09 o 4 28 0 115.70 82.16 54.05 o 5 28 0 322.91 300.14 60.47 o 6 28 0 129.38 129.00 59.30 o 1 29 0 105.55 110.35 58.48 o 2 29 0 1187.54 1117.48 90.73 o 3 29 0 487.57 474.40 76.87 o 4 29 0 1435.30 1532.95 109.58 o 5 29 0 572.51 542.99 71.68 o 0 30 0 683.56 703.49 109.85 o 1 30 0 1452.03 1472.90 101.92 o 2 30 0 743.46 791.83 86.68 o 3 30 0 144.24 155.96 67.55 o 4 30 0 399.49 380.70 76.63 o 5 30 0 112.50 124.83 55.33 o 1 31 0 3.28 72.58 63.29 o 2 31 0 11.86 79.63 63.81 o 3 31 0 46.59 48.15 61.44 o 4 31 0 46.35 50.83 61.62 o 0 32 0 290.44 288.11 95.53 o 1 32 0 121.81 62.79 63.82 o 2 32 0 36.45 46.13 60.27 o 3 32 0 0.59 7.09 64.54 o 1 33 0 8.89 10.17 63.81 o 2 33 0 108.70 104.90 67.27 o -11 0 1 917.56 1031.82 94.42 o -9 0 1 608.35 632.72 71.01 o -7 0 1 3787.92 3685.57 86.83 o -5 0 1 1012.27 926.05 41.49 o -3 0 1 21542.19 23074.74 166.44 o 1 0 1 4368.74 4622.09 81.65 o 3 0 1 8255.78 8323.75 89.56 o 5 0 1 18489.42 17961.48 168.79 o 7 0 1 4029.71 3897.62 119.42 o 9 0 1 208.85 115.09 93.27 o 11 0 1 438.28 461.91 121.12 o -11 1 1 106.96 148.23 54.74 o -10 1 1 23.84 32.31 40.81 o -9 1 1 197.11 202.04 37.17 o -8 1 1 32.06 40.42 28.07 o -7 1 1 9.14 -22.38 23.94 o -6 1 1 3108.26 3129.93 52.53 o -5 1 1 380.31 424.71 22.62 o -4 1 1 12167.79 12107.54 72.11 o -3 1 1 6484.26 7099.90 46.58 o -2 1 1 21469.71 22893.00 167.21 o -1 1 1 2553.42 2634.09 47.15 o 0 1 1 2153.91 2340.07 70.78 o 1 1 1 11937.75 12942.08 93.13 o 2 1 1 29034.86 30425.00 231.51 o 3 1 1 295.02 461.08 20.93 o 4 1 1 7596.34 7414.02 73.03 o 5 1 1 78.72 71.11 23.61 o 6 1 1 945.59 881.29 42.16 o 7 1 1 390.82 356.04 41.41 o 8 1 1 172.25 148.15 38.90 o 9 1 1 104.70 63.63 60.07 o 10 1 1 87.39 147.34 71.46 o 11 1 1 137.15 159.98 70.18 o -11 2 1 1035.25 1036.24 77.18 o -10 2 1 291.06 288.69 46.53 o -9 2 1 224.93 226.24 36.54 o -8 2 1 320.88 331.06 36.13 o -7 2 1 2402.27 2431.92 52.09 o -6 2 1 261.13 265.12 24.81 o -5 2 1 14314.88 14610.15 105.71 o -4 2 1 1369.69 1422.47 26.82 o -3 2 1 2739.29 2595.55 30.90 o -2 2 1 30232.84 31280.64 142.51 o -1 2 1 41.47 50.42 8.90 o 0 2 1 24106.71 24621.32 193.47 o 1 2 1 60.59 122.36 14.96 o 2 2 1 3316.41 3092.19 46.92 o 3 2 1 7292.32 7520.89 86.68 o 4 2 1 785.12 866.80 28.45 o 5 2 1 3992.01 4087.18 58.88 o 6 2 1 138.15 148.32 30.91 o 7 2 1 19.67 -10.41 28.35 o 8 2 1 1028.04 1030.42 68.63 o 9 2 1 2284.69 2386.67 95.91 o 10 2 1 185.38 181.38 73.06 o 11 2 1 947.83 939.24 96.44 o -11 3 1 320.54 380.69 76.55 o -10 3 1 1800.32 1750.48 87.12 o -9 3 1 3680.23 3701.88 81.21 o -8 3 1 5297.04 5307.96 88.17 o -7 3 1 9866.96 9742.03 89.34 o -6 3 1 2507.64 2513.53 44.34 o -5 3 1 6120.12 6240.60 58.50 o -4 3 1 988.88 1114.74 24.85 o -3 3 1 1749.08 2036.28 27.20 o -2 3 1 444.76 435.39 13.69 o -1 3 1 2871.54 2692.14 69.78 o 0 3 1 1863.01 1924.12 25.29 o 1 3 1 5364.59 5695.48 63.77 o 2 3 1 29.63 18.89 14.63 o 3 3 1 10135.88 10399.83 72.73 o 4 3 1 8759.21 8961.35 81.92 o 5 3 1 12878.55 13154.13 103.50 o 6 3 1 8862.37 8833.80 92.90 o 7 3 1 5450.85 5380.01 86.78 o 8 3 1 4749.57 4858.95 120.35 o 9 3 1 1100.98 1079.68 74.55 o 10 3 1 786.98 651.24 85.72 o 11 3 1 28.38 42.71 68.83 o -11 4 1 598.34 591.20 68.87 o -10 4 1 311.75 261.62 48.23 o -9 4 1 803.86 824.60 48.30 o -8 4 1 163.36 155.42 33.21 o -7 4 1 1877.22 1840.43 43.49 o -6 4 1 3940.69 4019.99 54.00 o -5 4 1 291.87 312.53 21.88 o -4 4 1 14368.68 14861.05 107.51 o -3 4 1 10088.22 9952.21 86.03 o -2 4 1 7378.28 7600.31 77.06 o -1 4 1 178696.80 168263.33 1423.11 o 0 4 1 1542.73 1581.29 23.21 o 1 4 1 88617.97 84767.66 543.73 o 2 4 1 14749.24 16061.55 105.42 o 3 4 1 214.19 156.59 20.54 o 4 4 1 2200.53 2248.85 46.42 o 5 4 1 1655.26 1784.70 43.47 o 6 4 1 32.22 -0.26 30.80 o 7 4 1 2220.50 2142.18 61.88 o 8 4 1 434.28 449.80 52.88 o 9 4 1 415.76 465.75 60.57 o 10 4 1 971.65 951.26 94.93 o 11 4 1 422.10 483.94 87.98 o -11 5 1 38.78 58.17 54.19 o -10 5 1 2.31 -31.38 42.77 o -9 5 1 730.74 796.19 55.01 o -8 5 1 305.51 296.51 32.66 o -7 5 1 1844.20 1857.90 48.21 o -6 5 1 4.10 -10.32 23.17 o -5 5 1 20512.53 20441.41 174.65 o -4 5 1 1059.18 1052.62 22.47 o -3 5 1 12605.03 12667.91 149.38 o -2 5 1 1098.83 1155.13 29.67 o -1 5 1 1077.91 1161.57 19.32 o 0 5 1 2163.71 2119.35 29.68 o 1 5 1 10910.29 11170.36 79.11 o 2 5 1 11687.77 11711.74 90.66 o 3 5 1 10987.52 10730.45 86.38 o 4 5 1 3876.75 3904.56 59.07 o 5 5 1 11119.75 10833.72 109.89 o 6 5 1 57.34 64.34 32.17 o 7 5 1 1261.94 1190.55 50.76 o 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