#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:11:47 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180829 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/60/2016037.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_2016037_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 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 115.969 _cell_angle_gamma 90.000 _cell_length_a 20.0518 _cell_length_b 7.3138 _cell_length_c 15.2505 _exptl_crystal_F_000 1112.00 _reflns_d_resolution_high 0.6622 _cod_data_source_file gd3110Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' cl03 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 389.49 _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+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 114199.29 110924.07 890.79 o 4 0 0 62531.30 64512.92 618.97 o 6 0 0 25714.18 26748.54 193.09 o 8 0 0 18714.44 20128.63 228.06 o 10 0 0 1203.13 1242.67 71.41 o 12 0 0 664.27 671.68 67.64 o 14 0 0 3847.24 3996.39 140.21 o 16 0 0 7478.66 7601.11 201.44 o 18 0 0 4711.92 4680.78 275.61 o 20 0 0 2987.78 3333.84 247.47 o 22 0 0 99.46 234.87 143.10 o 24 0 0 7.03 73.10 130.65 o 26 0 0 210.14 233.32 155.55 o 1 1 0 1115.63 1266.85 35.21 o 3 1 0 177.90 138.00 19.36 o 5 1 0 8564.39 9652.37 167.84 o 7 1 0 7066.27 7570.94 139.05 o 9 1 0 4544.68 4670.04 72.04 o 11 1 0 504.32 494.73 37.58 o 13 1 0 29.51 40.44 34.97 o 15 1 0 304.20 263.29 57.73 o 17 1 0 53.97 43.17 58.47 o 19 1 0 89.19 42.36 72.57 o 21 1 0 1.91 -61.20 74.23 o 23 1 0 1.73 35.99 84.09 o 25 1 0 4.49 81.86 98.77 o 27 1 0 10.29 151.79 107.72 o 0 2 0 119014.05 113601.74 879.13 o 2 2 0 86401.11 87511.98 1038.10 o 4 2 0 14823.41 15846.21 312.86 o 6 2 0 186.10 230.35 27.17 o 8 2 0 1647.00 1498.58 51.31 o 10 2 0 3880.23 4003.45 121.55 o 12 2 0 291.46 284.48 38.80 o 14 2 0 267.95 383.57 51.57 o 16 2 0 6460.60 6593.33 222.17 o 18 2 0 5281.15 5559.07 172.85 o 20 2 0 3506.67 3849.82 187.74 o 22 2 0 135.68 104.75 90.33 o 24 2 0 25.14 -55.99 84.69 o 26 2 0 161.93 138.43 105.59 o 1 3 0 71.13 55.34 27.85 o 3 3 0 612.85 521.34 39.48 o 5 3 0 14.30 22.33 24.02 o 7 3 0 4068.95 4429.79 80.84 o 9 3 0 8322.49 8204.38 214.58 o 11 3 0 7747.79 8014.48 116.97 o 13 3 0 813.64 757.05 51.95 o 15 3 0 297.87 372.98 53.33 o 17 3 0 885.25 955.09 73.48 o 19 3 0 855.86 887.95 89.42 o 21 3 0 58.55 11.93 71.90 o 23 3 0 10.82 129.10 130.65 o 25 3 0 92.28 76.22 146.21 o 0 4 0 27427.90 26262.68 245.24 o 2 4 0 20509.39 21464.58 207.41 o 4 4 0 4955.08 5221.28 129.19 o 6 4 0 7.59 8.72 28.26 o 8 4 0 275.35 208.95 36.76 o 10 4 0 965.42 987.41 51.50 o 12 4 0 45.35 64.17 38.33 o 14 4 0 334.04 328.19 64.76 o 16 4 0 2157.94 2357.77 125.48 o 18 4 0 2214.37 2357.04 144.76 o 20 4 0 1327.18 1478.23 234.15 o 22 4 0 98.78 115.82 107.23 o 24 4 0 0.17 35.77 130.65 o 1 5 0 9479.65 9059.24 104.63 o 3 5 0 2840.83 2801.55 87.89 o 5 5 0 723.14 698.54 61.77 o 7 5 0 5588.91 5725.38 137.53 o 9 5 0 8388.39 8645.49 174.05 o 11 5 0 3171.72 3138.19 103.50 o 13 5 0 52.59 45.49 58.99 o 15 5 0 257.89 252.93 67.63 o 17 5 0 920.70 1008.26 96.27 o 19 5 0 257.02 222.10 76.94 o 21 5 0 78.23 102.16 96.71 o 23 5 0 12.01 118.21 153.98 o 0 6 0 6816.40 6685.57 275.84 o 2 6 0 4135.86 4104.24 157.94 o 4 6 0 4894.25 4866.45 173.84 o 6 6 0 1022.88 1041.84 73.33 o 8 6 0 856.91 813.69 64.96 o 10 6 0 19.52 44.59 47.80 o 12 6 0 31.45 -2.66 62.78 o 14 6 0 79.73 132.35 66.68 o 16 6 0 544.62 617.15 88.81 o 18 6 0 508.75 514.48 90.62 o 20 6 0 294.72 296.17 95.91 o 22 6 0 23.27 108.51 153.21 o 1 7 0 2112.60 2053.36 131.41 o 3 7 0 626.94 684.21 106.56 o 5 7 0 162.51 183.16 59.84 o 7 7 0 2449.25 2668.21 125.27 o 9 7 0 4646.87 4980.22 185.17 o 11 7 0 2331.44 2261.74 158.27 o 13 7 0 207.91 167.94 116.66 o 15 7 0 177.25 160.33 77.82 o 17 7 0 653.29 720.67 100.28 o 19 7 0 289.78 285.34 87.66 o 21 7 0 28.05 -102.27 102.27 o 0 8 0 1761.63 1780.23 129.60 o 2 8 0 1423.16 1409.99 102.07 o 4 8 0 558.27 608.58 85.56 o 6 8 0 277.39 325.59 75.82 o 8 8 0 380.28 418.35 81.38 o 10 8 0 348.91 381.48 109.11 o 12 8 0 592.03 577.79 123.65 o 14 8 0 84.62 169.32 102.27 o 16 8 0 82.00 70.56 106.26 o 18 8 0 2.61 -89.54 98.69 o 1 9 0 591.02 594.46 105.53 o 3 9 0 37.70 31.77 63.24 o 5 9 0 458.57 476.34 85.79 o 7 9 0 1574.37 1620.93 120.94 o 9 9 0 1633.04 1873.17 169.01 o 11 9 0 662.88 583.09 122.59 o 13 9 0 15.64 -54.99 102.30 o 15 9 0 48.91 41.34 100.11 o 0 10 0 0.10 -113.54 118.21 o 2 10 0 3.12 59.06 90.61 o 4 10 0 139.94 179.39 79.71 o 6 10 0 251.58 303.47 85.59 o 8 10 0 381.38 529.30 124.66 o 10 10 0 213.00 230.36 113.03 o 1 11 0 12.53 -63.90 94.41 o -27 1 1 148.71 106.98 98.40 o -25 1 1 760.47 793.54 127.86 o -23 1 1 2740.87 2980.93 186.50 o -21 1 1 1884.56 1924.92 141.30 o -19 1 1 781.25 698.27 78.21 o -17 1 1 908.54 927.93 77.45 o -15 1 1 1342.24 1381.42 84.31 o -13 1 1 413.39 415.27 39.12 o -11 1 1 1299.52 1440.12 55.45 o -9 1 1 14985.15 15365.08 138.01 o -7 1 1 37425.42 38381.88 444.38 o -5 1 1 84584.17 89732.50 601.60 o -3 1 1 139711.23 136305.20 1627.88 o -1 1 1 2147.49 2270.28 30.51 o 1 1 1 206.72 224.94 14.16 o 3 1 1 32325.68 32345.29 165.15 o 5 1 1 156.12 209.63 22.06 o 7 1 1 18978.32 20690.54 244.10 o 9 1 1 39504.21 40978.87 233.48 o 11 1 1 30161.22 31489.35 248.00 o 13 1 1 18350.90 19124.10 317.69 o 15 1 1 3599.63 3492.51 158.99 o 17 1 1 284.30 206.59 60.86 o 19 1 1 1375.97 1347.20 123.09 o 21 1 1 965.99 1109.68 217.80 o 23 1 1 556.29 656.83 191.33 o 25 1 1 27.08 97.77 91.68 o -26 2 1 54.32 -33.50 93.92 o -24 2 1 77.74 144.12 98.39 o -22 2 1 173.69 196.83 90.79 o -20 2 1 91.48 11.65 62.30 o -18 2 1 199.33 231.89 55.78 o -16 2 1 1294.15 1336.07 74.82 o -14 2 1 1726.79 1879.64 80.54 o -12 2 1 297.78 307.13 52.18 o -10 2 1 417.51 420.57 49.72 o -8 2 1 74.64 81.15 29.14 o -6 2 1 857.53 1026.42 38.96 o -4 2 1 5606.86 6173.02 109.96 o -2 2 1 519.57 449.31 37.51 o 0 2 1 2204.65 2590.28 50.48 o 2 2 1 41.95 60.36 20.51 o 4 2 1 21410.02 23454.61 204.58 o 6 2 1 6796.77 7177.65 91.97 o 8 2 1 4798.40 5038.75 76.76 o 10 2 1 2418.93 2524.48 63.62 o 12 2 1 3493.96 3376.65 78.36 o 14 2 1 1637.63 1598.99 76.61 o 16 2 1 40.83 78.29 48.18 o 18 2 1 544.12 511.46 78.18 o 20 2 1 317.29 230.42 72.31 o 22 2 1 159.25 200.65 95.69 o 24 2 1 11.43 -49.93 89.59 o 26 2 1 11.27 121.12 105.03 o -25 3 1 517.62 626.88 163.33 o -23 3 1 1659.61 1902.86 239.61 o -21 3 1 1354.44 1506.95 110.81 o -19 3 1 391.26 494.43 64.86 o -17 3 1 706.91 690.66 65.16 o -15 3 1 1156.81 1156.48 71.48 o -13 3 1 1089.07 1014.17 60.76 o -11 3 1 1657.91 1715.21 66.29 o -9 3 1 5061.64 4911.32 92.13 o -7 3 1 21059.86 22294.12 487.58 o -5 3 1 17716.45 17381.67 136.32 o -3 3 1 17536.57 17476.88 313.58 o -1 3 1 411.63 318.25 26.48 o 1 3 1 2978.14 3031.04 60.71 o 3 3 1 4930.51 4943.97 100.56 o 5 3 1 202.11 173.06 25.46 o 7 3 1 7214.88 6894.90 93.14 o 9 3 1 18034.77 18841.00 166.87 o 11 3 1 16289.01 16220.01 212.25 o 13 3 1 10612.62 10782.42 224.47 o 15 3 1 3185.57 3254.04 107.94 o 17 3 1 284.58 272.36 55.50 o 19 3 1 448.70 567.33 85.35 o 21 3 1 369.92 480.60 87.89 o 23 3 1 184.62 164.88 147.77 o 25 3 1 25.43 -93.32 136.88 o -24 4 1 220.28 313.97 116.93 o -22 4 1 169.84 216.61 95.01 o -20 4 1 2.07 -30.89 65.65 o -18 4 1 449.35 494.93 76.83 o -16 4 1 1981.21 1838.71 109.12 o -14 4 1 3783.61 3982.09 139.93 o -12 4 1 1584.31 1728.63 72.60 o -10 4 1 171.56 120.47 38.08 o -8 4 1 3274.53 3506.73 76.82 o -6 4 1 8430.57 8535.65 106.29 o -4 4 1 956.84 824.11 42.33 o -2 4 1 121.69 104.06 28.56 o 0 4 1 2680.80 2432.17 49.29 o 2 4 1 11642.45 11745.50 110.78 o 4 4 1 6079.73 6375.38 89.50 o 6 4 1 8107.06 8389.06 105.01 o 8 4 1 29.07 20.89 32.61 o 10 4 1 1421.67 1412.29 58.47 o 12 4 1 4089.88 4286.87 112.41 o 14 4 1 991.51 840.10 67.74 o 16 4 1 25.27 53.50 65.29 o 18 4 1 572.57 683.07 81.42 o 20 4 1 917.61 832.72 124.41 o 22 4 1 279.60 204.27 108.74 o 24 4 1 76.27 178.87 153.99 o -23 5 1 484.40 582.35 121.72 o -21 5 1 346.52 331.58 92.45 o -19 5 1 246.34 202.65 75.46 o -17 5 1 17.04 -2.72 64.51 o -15 5 1 21.12 59.70 63.26 o -13 5 1 44.13 85.22 48.17 o -11 5 1 807.59 894.18 85.89 o -9 5 1 1833.35 1824.73 91.42 o -7 5 1 5804.77 5804.44 137.84 o -5 5 1 7624.65 7241.68 112.89 o -3 5 1 4399.70 4411.09 75.70 o -1 5 1 2014.56 2009.39 54.12 o 1 5 1 1.37 27.62 26.45 o 3 5 1 60.33 43.77 45.21 o 5 5 1 1030.90 995.85 58.79 o 7 5 1 1295.41 1451.80 74.00 o 9 5 1 6069.60 6193.38 133.66 o 11 5 1 3679.16 3690.05 135.19 o 13 5 1 3582.40 3655.54 177.49 o 15 5 1 1179.39 1175.69 98.71 o 17 5 1 180.05 164.41 75.72 o 19 5 1 46.54 30.60 87.18 o 21 5 1 64.94 191.36 108.47 o 23 5 1 34.86 -94.88 100.04 o -22 6 1 141.42 116.57 110.94 o -20 6 1 30.67 2.27 77.34 o -18 6 1 171.50 156.12 78.33 o -16 6 1 1086.60 1110.07 101.87 o -14 6 1 3333.29 3578.65 153.20 o -12 6 1 1708.46 1951.29 94.21 o -10 6 1 24.60 122.71 58.07 o -8 6 1 4728.34 4721.89 206.60 o -6 6 1 7527.39 7378.83 160.52 o -4 6 1 4687.90 4609.24 84.93 o -2 6 1 47.81 7.22 50.87 o 0 6 1 5306.72 5127.95 136.22 o 2 6 1 8228.05 8581.07 180.62 o 4 6 1 6958.85 7065.90 166.54 o 6 6 1 1172.18 1334.95 73.78 o 8 6 1 106.21 115.67 47.82 o 10 6 1 1460.76 1364.95 95.15 o 12 6 1 1446.95 1531.36 105.93 o 14 6 1 395.33 474.61 78.23 o 16 6 1 67.51 46.16 69.84 o 18 6 1 326.12 289.61 82.66 o 20 6 1 512.66 748.44 137.10 o 22 6 1 308.67 351.57 117.34 o -21 7 1 50.06 63.15 86.00 o -19 7 1 107.42 110.43 83.47 o -17 7 1 86.63 42.38 84.78 o -15 7 1 222.87 278.81 83.25 o -13 7 1 241.28 261.26 80.40 o -11 7 1 608.66 651.11 86.14 o -9 7 1 441.57 339.87 91.84 o -7 7 1 1318.92 1239.23 113.83 o -5 7 1 976.07 964.31 101.19 o -3 7 1 2588.83 2433.65 104.18 o -1 7 1 1375.53 1348.54 84.87 o 1 7 1 2001.56 1769.63 97.70 o 3 7 1 796.32 908.58 81.99 o 5 7 1 1026.88 996.97 85.59 o 7 7 1 639.51 586.81 77.48 o 9 7 1 838.31 921.78 113.83 o 11 7 1 559.78 683.41 115.60 o 13 7 1 595.81 789.52 130.34 o 15 7 1 166.47 211.66 82.33 o 17 7 1 88.71 68.44 76.58 o 19 7 1 1.21 78.63 90.49 o -18 8 1 116.60 91.99 105.43 o -16 8 1 587.97 663.50 132.60 o -14 8 1 1134.99 1186.34 145.06 o -12 8 1 900.55 893.69 132.52 o -10 8 1 3.24 -48.49 68.99 o -8 8 1 415.57 440.62 95.60 o -6 8 1 1458.14 1480.00 105.81 o -4 8 1 431.46 395.08 89.52 o -2 8 1 89.45 85.33 77.88 o 0 8 1 1596.44 1681.94 104.10 o 2 8 1 3665.78 3533.26 140.98 o 4 8 1 2844.80 3026.09 136.69 o 6 8 1 1295.97 1468.66 132.39 o 8 8 1 4.74 38.29 81.72 o 10 8 1 456.00 628.41 119.78 o 12 8 1 624.99 735.08 123.74 o 14 8 1 334.16 319.24 116.20 o 16 8 1 13.53 29.92 126.77 o 18 8 1 136.97 228.79 122.16 o -15 9 1 250.58 291.63 166.43 o -13 9 1 115.24 105.98 96.37 o -11 9 1 163.18 273.76 108.35 o -9 9 1 28.76 -43.18 77.46 o -7 9 1 60.57 13.93 73.58 o -5 9 1 55.72 106.89 75.76 o -3 9 1 206.85 176.63 73.19 o -1 9 1 344.03 258.36 95.10 o 1 9 1 571.24 623.24 101.18 o 3 9 1 659.46 806.07 90.35 o 5 9 1 633.05 766.78 96.07 o 7 9 1 335.78 326.48 103.73 o 9 9 1 219.84 216.64 101.65 o 11 9 1 7.86 -9.38 96.12 o 13 9 1 30.21 14.25 102.48 o 15 9 1 0.47 95.66 105.58 o -12 10 1 191.34 62.76 116.66 o -10 10 1 22.65 22.84 104.97 o -8 10 1 26.38 36.85 80.66 o -6 10 1 147.43 147.81 82.01 o -4 10 1 33.13 68.66 90.97 o -2 10 1 27.98 70.29 86.21 o 0 10 1 431.04 399.97 101.63 o 2 10 1 930.03 1029.59 134.72 o 4 10 1 807.68 894.42 105.66 o 6 10 1 384.62 356.13 114.46 o 8 10 1 5.16 -17.81 98.82 o 10 10 1 67.77 -18.73 101.64 o -1 11 1 40.75 82.29 103.41 o 1 11 1 273.00 200.30 106.90 o -28 0 2 143.47 205.32 146.21 o -26 0 2 156.95 172.65 136.88 o -24 0 2 15.28 -118.21 118.21 o -22 0 2 448.24 477.55 138.44 o -20 0 2 1991.92 2099.18 208.52 o -18 0 2 89.66 56.00 90.21 o -16 0 2 3912.93 3812.06 143.28 o -14 0 2 31770.04 32325.33 369.92 o -12 0 2 70115.25 71334.47 858.32 o -8 0 2 26605.96 28980.26 411.97 o -6 0 2 465.07 555.47 73.13 o -4 0 2 58729.44 68432.27 591.40 o -2 0 2 3802.58 4154.84 61.97 o 0 0 2 11468.87 11057.45 409.87 o 2 0 2 70539.45 70320.48 410.04 o 4 0 2 104934.25 100474.27 1431.91 o 6 0 2 43714.01 42838.49 266.06 o 8 0 2 15893.65 15890.75 165.23 o 10 0 2 943.32 846.71 70.80 o 12 0 2 62.37 24.30 57.80 o 14 0 2 93.44 165.42 66.98 o 16 0 2 727.47 645.63 89.91 o 18 0 2 54.25 29.55 111.99 o 20 0 2 65.58 45.11 121.32 o 22 0 2 1247.75 1152.83 177.36 o 24 0 2 713.46 836.91 192.89 o -27 1 2 1.78 -8.95 94.41 o -25 1 2 1.26 -61.04 88.49 o -23 1 2 116.37 37.37 91.77 o -21 1 2 29.40 75.31 84.15 o -19 1 2 359.21 377.59 64.16 o -17 1 2 51.34 16.88 52.97 o -15 1 2 53.27 55.95 51.76 o -13 1 2 170.52 125.34 36.13 o -11 1 2 293.07 252.02 36.15 o -9 1 2 67.76 33.29 35.37 o -7 1 2 2912.67 3311.92 78.33 o -5 1 2 6011.85 6858.86 119.70 o -3 1 2 9460.84 10366.86 117.09 o -1 1 2 2464.54 2668.71 33.52 o 1 1 2 50.16 54.20 16.31 o 3 1 2 513.55 542.89 29.94 o 5 1 2 108.74 150.14 23.13 o 7 1 2 1320.25 1281.39 42.97 o 9 1 2 0.87 15.37 32.09 o 11 1 2 46.20 56.44 33.27 o 13 1 2 153.96 177.31 41.46 o 15 1 2 83.28 62.43 58.71 o 17 1 2 20.80 -26.59 55.92 o 19 1 2 0.33 54.13 78.59 o 21 1 2 11.80 -18.12 79.46 o 23 1 2 24.11 112.01 150.10 o 25 1 2 8.85 11.40 101.52 o -26 2 2 115.38 135.27 104.99 o -24 2 2 33.09 -10.46 80.27 o -22 2 2 527.62 537.63 157.11 o -20 2 2 1808.58 2017.70 114.98 o -18 2 2 4.35 13.69 44.83 o -16 2 2 3051.28 3164.64 104.59 o -14 2 2 25106.78 26000.05 437.82 o -12 2 2 28678.60 29056.37 486.09 o -10 2 2 22318.52 23846.65 249.46 o -8 2 2 8838.57 9221.98 115.49 o -6 2 2 631.76 542.56 33.12 o -4 2 2 1153.75 1015.92 28.85 o -2 2 2 9743.14 9464.42 101.97 o 0 2 2 8846.11 9676.78 89.68 o 2 2 2 5435.88 5293.61 60.80 o 4 2 2 28691.01 28690.77 331.33 o 6 2 2 64337.48 64670.51 534.95 o 8 2 2 24470.92 24644.51 170.79 o 10 2 2 9178.38 9186.14 110.06 o 12 2 2 21.25 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