#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/75/2227522.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2227522_Fobs loop_ _publ_author_name 'Arman, Hadi D.' 'Miller, Tyler' 'Tiekink, Edward R. T.' _publ_section_title ; Aqua(trifluoromethanesulfonato)bis(1,3,7-trimethylpurine-2,6-dione)silver(I) ; _journal_coeditor_code HB5627 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1211 _journal_volume 66 _journal_year 2010 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 72.091 _cell_angle_beta 85.444 _cell_angle_gamma 63.672 _cell_length_a 8.9012 _cell_length_b 10.0408 _cell_length_c 15.4574 _exptl_crystal_F_000 668.00 _reflns_d_resolution_high 0.7696 _[local]_cod_data_source_file hb5627Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' _cd0088' _shelx_refln_list_code 4 _shelx_f_calc_maximum 158.47 _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 _refln_F_squared_sigma _refln_observed_status 1 0 0 6285.14 6317.38 57.43 o 2 0 0 508.63 511.93 10.79 o 3 0 0 92.93 108.48 11.56 o 4 0 0 18.29 44.83 4.58 o 5 0 0 3024.33 3079.13 34.69 o 6 0 0 8633.20 9208.32 330.15 o 7 0 0 356.35 385.50 32.34 o 8 0 0 1263.38 1290.84 27.98 o 9 0 0 35.84 31.83 5.57 o 10 0 0 3.21 3.47 2.19 o -9 1 0 356.01 372.59 29.69 o -8 1 0 2023.94 1963.91 76.26 o -7 1 0 12.09 16.25 5.99 o -6 1 0 14.69 10.70 8.46 o -5 1 0 5109.34 5454.81 86.35 o -4 1 0 566.12 583.44 14.17 o -3 1 0 650.59 585.91 15.94 o -2 1 0 7820.48 7962.86 90.52 o -1 1 0 6174.99 6353.17 193.80 o 2 1 0 4378.74 4452.08 51.63 o 3 1 0 300.74 278.48 6.30 o 4 1 0 4443.05 4586.58 40.60 o 5 1 0 1301.31 1260.98 30.67 o 6 1 0 233.34 282.75 17.25 o 7 1 0 1395.39 1414.26 33.29 o 8 1 0 8079.50 8730.76 159.89 o 9 1 0 446.31 462.45 21.15 o 10 1 0 303.79 302.10 21.89 o -9 2 0 228.25 199.62 21.44 o -8 2 0 951.09 864.52 32.08 o -7 2 0 2105.45 2215.94 60.44 o -6 2 0 7.00 7.15 2.02 o -5 2 0 878.07 881.24 20.99 o -4 2 0 7.59 13.15 1.32 o -3 2 0 476.73 592.61 26.27 o 0 2 0 6628.19 7345.41 123.33 o 1 2 0 2853.65 2695.39 22.34 o 2 2 0 13099.39 13895.47 470.66 o 3 2 0 105.56 93.74 4.39 o 5 2 0 4145.54 4076.57 51.52 o 6 2 0 3795.63 3981.52 66.74 o 7 2 0 1039.93 1101.53 27.84 o 8 2 0 982.98 948.89 22.50 o 9 2 0 655.16 654.02 28.48 o 10 2 0 115.15 107.24 11.20 o 11 2 0 310.56 295.07 22.73 o -8 3 0 1080.07 1060.44 50.79 o -7 3 0 77.96 78.84 8.13 o -6 3 0 2270.32 2427.37 50.60 o -5 3 0 3202.57 3269.45 64.14 o -4 3 0 3.71 4.33 3.12 o -3 3 0 1593.85 1693.81 23.70 o -2 3 0 4772.57 5340.15 53.42 o -1 3 0 3011.27 3092.03 37.75 o 0 3 0 25112.31 27101.68 825.38 o 2 3 0 1387.64 1434.66 44.65 o 3 3 0 132.22 137.03 6.36 o 4 3 0 4353.35 4371.36 110.67 o 5 3 0 1815.70 1836.08 26.43 o 6 3 0 638.58 552.47 18.95 o 7 3 0 2161.87 2173.10 45.43 o 8 3 0 810.12 857.42 31.06 o 9 3 0 56.67 46.99 8.44 o 10 3 0 650.49 677.35 61.26 o 11 3 0 315.48 328.45 24.87 o -8 4 0 868.52 778.30 48.89 o -7 4 0 755.78 631.22 33.44 o -6 4 0 150.76 135.73 12.53 o -5 4 0 131.16 118.76 9.54 o -4 4 0 967.87 1035.98 43.14 o -3 4 0 0.42 20.39 4.92 o -2 4 0 5956.97 3581.90 38.24 o -1 4 0 5360.07 4933.21 47.75 o 0 4 0 7435.35 8052.43 92.23 o 1 4 0 181.53 184.93 8.48 o 2 4 0 6792.51 7302.91 83.31 o 3 4 0 1062.51 1094.22 27.28 o 4 4 0 2185.52 2064.25 21.76 o 5 4 0 3741.23 3779.75 44.68 o 6 4 0 3845.45 3990.56 64.21 o 7 4 0 63.39 84.64 8.62 o 8 4 0 2922.05 2999.05 108.46 o 9 4 0 112.48 113.97 15.04 o 10 4 0 326.72 351.49 27.21 o 11 4 0 510.19 503.21 20.57 o -7 5 0 192.06 146.80 18.18 o -6 5 0 752.27 629.82 14.70 o -5 5 0 1230.67 1184.30 48.42 o -4 5 0 667.90 650.38 34.35 o -3 5 0 379.72 454.00 35.75 o -2 5 0 71.08 99.86 13.42 o -1 5 0 1214.43 1210.02 31.80 o 1 5 0 2254.72 2285.83 25.87 o 2 5 0 98.60 145.37 12.19 o 3 5 0 343.42 313.18 11.49 o 4 5 0 1926.41 1919.43 21.93 o 5 5 0 803.57 815.03 19.11 o 6 5 0 4861.47 5148.32 114.91 o 7 5 0 3047.14 3245.08 91.20 o 8 5 0 451.89 477.65 16.18 o 9 5 0 300.47 256.95 21.79 o 10 5 0 41.14 43.59 4.63 o 11 5 0 22.93 17.07 8.90 o -6 6 0 5.93 1.45 1.63 o -5 6 0 239.88 199.29 14.41 o -4 6 0 73.80 96.80 7.83 o -3 6 0 25.50 28.21 5.24 o -2 6 0 3909.53 3983.81 112.58 o -1 6 0 6896.01 6760.85 189.01 o 0 6 0 40.84 29.84 3.57 o 1 6 0 306.56 343.12 13.86 o 2 6 0 190.17 205.00 18.39 o 3 6 0 144.68 163.93 13.52 o 4 6 0 5223.39 5425.82 121.96 o 5 6 0 6484.75 6667.53 147.92 o 6 6 0 134.22 145.60 8.33 o 7 6 0 129.82 137.61 15.06 o 8 6 0 1385.04 1445.89 38.89 o 9 6 0 176.29 173.42 30.30 o 10 6 0 568.88 562.29 41.50 o 11 6 0 747.76 768.15 26.90 o -5 7 0 32.35 29.62 4.87 o -4 7 0 59.93 60.67 6.67 o -3 7 0 21.48 35.02 6.60 o -2 7 0 117.30 99.67 12.32 o -1 7 0 1839.47 1785.20 53.77 o 0 7 0 7256.38 7313.26 265.22 o 1 7 0 401.95 381.96 18.23 o 2 7 0 461.84 522.12 23.64 o 3 7 0 63.70 93.62 8.64 o 4 7 0 826.39 826.00 26.87 o 5 7 0 1564.06 1672.76 50.09 o 6 7 0 2830.30 2917.85 79.38 o 7 7 0 2776.37 2985.55 80.65 o 8 7 0 63.24 61.76 4.45 o 9 7 0 73.80 65.03 7.82 o 10 7 0 370.02 331.02 30.87 o 11 7 0 125.99 109.49 15.96 o -4 8 0 0.20 3.93 2.41 o -3 8 0 283.20 284.26 33.93 o -2 8 0 472.56 524.45 40.48 o -1 8 0 1701.05 1653.67 38.77 o 0 8 0 858.25 826.32 39.36 o 1 8 0 426.02 400.29 20.57 o 2 8 0 53.52 90.56 7.25 o 3 8 0 1331.88 1572.31 47.27 o 4 8 0 3302.15 3327.41 89.79 o 5 8 0 781.34 812.81 65.65 o 6 8 0 15.58 22.74 3.90 o 7 8 0 938.77 963.22 27.22 o 8 8 0 176.20 186.18 13.74 o 9 8 0 280.40 243.53 18.78 o 10 8 0 859.96 822.62 20.43 o 11 8 0 462.79 404.26 40.12 o -3 9 0 153.37 147.82 12.89 o -2 9 0 1169.55 1199.53 65.46 o -1 9 0 2728.36 2603.26 50.70 o 0 9 0 1388.46 1222.65 47.76 o 1 9 0 127.99 132.99 10.80 o 2 9 0 136.24 147.18 15.91 o 3 9 0 203.82 223.17 25.40 o 4 9 0 475.93 614.56 35.77 o 5 9 0 1308.12 1363.57 41.59 o 6 9 0 366.48 375.06 18.44 o 7 9 0 161.81 167.27 15.89 o 8 9 0 189.89 233.50 21.64 o 9 9 0 57.77 46.36 7.55 o 10 9 0 300.11 257.65 19.88 o -2 10 0 401.16 406.76 28.71 o -1 10 0 201.29 214.69 23.01 o 0 10 0 2181.33 2053.60 279.33 o 1 10 0 694.63 631.49 20.65 o 2 10 0 11.39 12.95 3.86 o 3 10 0 329.86 356.59 26.33 o 4 10 0 873.50 841.22 31.24 o 5 10 0 104.32 116.00 11.18 o 6 10 0 623.74 683.93 32.16 o 7 10 0 1335.14 1490.46 30.91 o 8 10 0 303.36 298.46 29.48 o 9 10 0 707.13 773.98 30.47 o 0 11 0 26.51 31.71 4.39 o 1 11 0 3.87 12.93 4.58 o 2 11 0 20.90 20.73 4.65 o 3 11 0 0.63 2.04 2.62 o 4 11 0 893.83 864.39 40.12 o 5 11 0 1210.90 1209.63 64.86 o 6 11 0 132.01 148.86 18.05 o 7 11 0 120.81 110.49 17.80 o 8 11 0 148.09 122.17 15.50 o 9 11 0 40.26 17.44 3.21 o 3 12 0 408.47 391.22 34.04 o 4 12 0 241.28 213.01 27.29 o 5 12 0 41.38 40.37 6.97 o 6 12 0 106.99 103.07 14.32 o 7 12 0 523.41 517.78 36.19 o -6 -12 1 61.92 42.38 5.44 o -5 -12 1 17.72 13.05 5.23 o -4 -12 1 522.24 498.08 38.38 o -8 -11 1 2055.47 2174.02 71.38 o -7 -11 1 530.05 511.96 34.02 o -6 -11 1 62.87 49.58 10.45 o -5 -11 1 133.93 110.23 15.86 o -4 -11 1 1.06 8.27 3.39 o -3 -11 1 115.98 132.05 17.74 o -2 -11 1 1774.58 1724.93 63.56 o -1 -11 1 612.47 616.29 43.94 o -10 -10 1 258.03 302.56 28.39 o -8 -10 1 31.93 26.16 4.73 o -7 -10 1 227.61 196.80 24.63 o -6 -10 1 767.06 969.43 43.05 o -5 -10 1 0.53 1.56 2.28 o -4 -10 1 538.18 592.06 28.60 o -3 -10 1 1100.02 1118.10 47.32 o -2 -10 1 107.97 109.77 12.74 o -1 -10 1 1721.43 1642.06 55.77 o 0 -10 1 2232.78 2233.05 303.56 o 1 -10 1 0.61 11.72 3.57 o -10 -9 1 296.07 318.70 34.33 o -9 -9 1 565.05 525.81 72.00 o -8 -9 1 1065.93 1185.95 22.42 o -7 -9 1 295.80 307.60 17.49 o -6 -9 1 112.55 112.80 9.57 o -5 -9 1 24.11 27.38 3.48 o -4 -9 1 437.89 463.27 23.04 o -3 -9 1 2647.00 2184.60 58.34 o -2 -9 1 2938.11 2978.61 61.06 o -1 -9 1 900.19 823.55 29.43 o 0 -9 1 64.03 60.01 6.23 o 1 -9 1 10.43 24.62 4.14 o 2 -9 1 84.58 91.94 12.04 o 3 -9 1 1074.55 956.87 45.66 o -10 -8 1 439.94 454.28 28.87 o -9 -8 1 436.81 424.20 42.64 o -8 -8 1 1112.47 1162.66 42.78 o -7 -8 1 102.79 101.80 8.48 o -6 -8 1 57.34 60.67 7.78 o -5 -8 1 103.62 117.96 9.77 o -4 -8 1 1839.48 2007.29 56.74 o -3 -8 1 3094.93 3289.66 97.46 o -2 -8 1 1022.99 949.41 29.89 o -1 -8 1 181.62 152.06 17.50 o 0 -8 1 460.94 480.31 30.58 o 1 -8 1 348.77 318.84 22.96 o 2 -8 1 1526.90 1469.80 48.42 o 3 -8 1 293.79 277.41 23.44 o 4 -8 1 118.10 76.85 13.99 o -11 -7 1 190.42 137.33 19.81 o -10 -7 1 136.79 124.25 19.14 o -9 -7 1 475.93 447.13 10.78 o -8 -7 1 336.27 328.42 12.34 o -7 -7 1 30.77 44.59 5.16 o -6 -7 1 176.06 207.06 11.97 o -5 -7 1 2.17 6.56 3.47 o -4 -7 1 1497.12 1469.07 47.38 o -3 -7 1 2751.31 3107.16 88.24 o -2 -7 1 2395.74 2352.33 67.87 o -1 -7 1 22.17 40.02 4.97 o 0 -7 1 165.87 164.04 17.40 o 1 -7 1 27.14 37.44 4.68 o 2 -7 1 742.81 700.20 29.18 o 3 -7 1 920.53 859.62 42.05 o 4 -7 1 923.97 872.49 26.37 o 5 -7 1 220.34 182.34 32.85 o -11 -6 1 526.21 519.69 28.21 o -10 -6 1 583.61 534.96 72.86 o -9 -6 1 33.53 28.47 3.44 o -8 -6 1 1236.94 1245.04 23.94 o -7 -6 1 610.36 615.52 17.78 o -6 -6 1 978.85 982.60 31.65 o -5 -6 1 1454.50 1410.92 34.29 o -4 -6 1 498.70 512.56 19.43 o -3 -6 1 3259.59 3251.83 74.04 o -2 -6 1 1740.80 1662.47 38.83 o -1 -6 1 21.82 56.91 6.74 o 0 -6 1 122.24 142.82 12.32 o 1 -6 1 2349.41 2335.22 78.19 o 2 -6 1 185.36 185.53 17.10 o 3 -6 1 434.57 398.82 19.74 o 4 -6 1 748.18 700.21 18.54 o 5 -6 1 686.53 610.34 44.18 o 6 -6 1 141.31 100.31 12.23 o -11 -5 1 81.34 86.26 11.31 o -10 -5 1 1206.93 1261.57 23.91 o -9 -5 1 1157.78 1179.13 25.90 o -8 -5 1 1341.40 1319.25 41.33 o -7 -5 1 78.55 81.68 6.99 o -6 -5 1 70.17 67.44 7.99 o -5 -5 1 8.22 10.15 2.23 o -4 -5 1 5517.20 5560.70 51.03 o -3 -5 1 5766.01 5732.53 55.02 o -2 -5 1 1092.78 1173.25 39.73 o -1 -5 1 421.54 510.97 18.64 o 0 -5 1 622.45 590.62 23.41 o 1 -5 1 7.80 13.43 5.76 o 2 -5 1 2438.97 2374.61 72.56 o 3 -5 1 4283.64 4270.42 116.02 o 4 -5 1 687.86 657.06 19.85 o 5 -5 1 10.42 15.83 3.04 o 6 -5 1 166.25 128.67 13.91 o 7 -5 1 38.42 41.70 7.05 o -11 -4 1 75.79 74.82 7.42 o -10 -4 1 51.64 58.05 6.40 o -9 -4 1 226.72 266.44 17.23 o -8 -4 1 1787.50 1820.64 37.28 o -7 -4 1 1560.18 1507.95 25.40 o -6 -4 1 832.34 787.63 24.93 o -5 -4 1 432.28 398.73 10.43 o -4 -4 1 1023.19 941.09 21.18 o -3 -4 1 1201.99 1133.18 29.33 o -2 -4 1 10859.72 9919.66 111.47 o -1 -4 1 5437.44 5595.23 67.13 o 0 -4 1 498.13 519.24 20.99 o 1 -4 1 546.16 449.09 19.31 o 2 -4 1 1164.92 1154.99 41.08 o 3 -4 1 310.86 341.42 23.44 o 4 -4 1 2244.33 2207.70 45.40 o 5 -4 1 3138.98 3161.15 59.13 o 6 -4 1 170.27 170.75 11.49 o 7 -4 1 964.17 904.59 43.07 o 8 -4 1 17.44 20.18 3.45 o -11 -3 1 200.80 237.66 19.31 o -10 -3 1 390.93 416.38 41.45 o -9 -3 1 769.74 768.09 26.83 o -8 -3 1 57.08 57.27 5.55 o -7 -3 1 34.29 30.99 3.12 o -6 -3 1 251.34 259.97 7.08 o -5 -3 1 1035.07 1041.13 24.11 o -4 -3 1 4027.98 4085.28 40.75 o -3 -3 1 706.76 596.67 8.67 o -2 -3 1 200.33 219.56 5.77 o -1 -3 1 5.49 25.38 3.44 o 1 -3 1 1545.26 1581.12 21.99 o 2 -3 1 4290.81 4180.74 44.12 o 3 -3 1 260.06 246.84 18.24 o 4 -3 1 1748.42 1790.97 58.27 o 5 -3 1 15.18 19.40 3.61 o 6 -3 1 989.39 906.48 19.67 o 7 -3 1 10.53 6.19 1.65 o 8 -3 1 741.81 704.64 31.24 o -11 -2 1 60.02 59.40 6.14 o -10 -2 1 1170.88 1189.40 39.37 o -9 -2 1 490.78 500.42 18.88 o -8 -2 1 746.90 705.14 21.90 o -7 -2 1 11.59 15.18 3.47 o -6 -2 1 146.74 142.91 10.12 o -5 -2 1 117.07 109.83 8.08 o -4 -2 1 5298.23 5333.79 44.78 o -3 -2 1 540.17 408.78 7.89 o -2 -2 1 3396.30 3352.45 19.24 o -1 -2 1 1188.08 1378.63 20.95 o 0 -2 1 106.64 141.35 12.65 o 1 -2 1 2810.31 2998.02 37.26 o 2 -2 1 7676.39 8061.05 93.12 o 3 -2 1 5645.07 6072.60 40.91 o 4 -2 1 3656.76 3556.38 57.02 o 5 -2 1 21.23 37.08 3.27 o 6 -2 1 32.60 32.56 5.31 o 7 -2 1 1206.03 1263.87 23.79 o 8 -2 1 181.40 156.15 17.07 o 9 -2 1 672.48 697.02 34.64 o -10 -1 1 889.82 899.23 38.43 o -9 -1 1 660.00 641.49 19.20 o -8 -1 1 1961.33 1864.03 39.51 o -7 -1 1 1175.78 1158.09 29.55 o -6 -1 1 28.52 37.31 3.74 o -5 -1 1 640.71 589.65 21.35 o -4 -1 1 10538.83 10478.39 121.06 o -2 -1 1 3603.53 3396.38 28.77 o -1 -1 1 2066.08 2194.86 17.55 o 0 -1 1 271.88 231.76 4.34 o 2 -1 1 11090.34 11650.54 197.46 o 3 -1 1 327.10 329.76 15.45 o 4 -1 1 352.09 304.55 8.99 o 5 -1 1 332.67 340.83 16.59 o 6 -1 1 401.39 390.73 45.95 o 7 -1 1 3284.16 3454.98 98.81 o 8 -1 1 904.22 881.10 37.74 o 9 -1 1 366.26 408.29 30.58 o -10 0 1 239.56 272.88 20.86 o -9 0 1 2294.73 2311.44 62.78 o -8 0 1 6.00 13.98 3.94 o -7 0 1 341.86 365.15 28.69 o -6 0 1 180.17 183.20 16.50 o -5 0 1 193.96 237.14 20.66 o -4 0 1 11015.34 11737.64 105.91 o -3 0 1 3519.38 3270.99 40.90 o -2 0 1 190.00 189.41 9.21 o -1 0 1 204.41 179.64 4.52 o 1 0 1 5078.54 5126.33 32.94 o 2 0 1 4409.62 4275.72 31.93 o 3 0 1 1318.42 1119.48 19.92 o 4 0 1 860.62 733.15 17.38 o 5 0 1 188.87 219.91 12.13 o 6 0 1 633.31 625.97 32.49 o 7 0 1 210.26 228.44 20.73 o 8 0 1 1814.26 1887.18 34.22 o 9 0 1 1120.99 1094.53 22.88 o 10 0 1 348.73 390.69 28.64 o -9 1 1 82.74 80.16 11.90 o -8 1 1 160.00 160.66 13.17 o -7 1 1 384.14 418.96 32.04 o -6 1 1 1987.11 2037.68 63.43 o -5 1 1 3205.03 3232.16 68.34 o -4 1 1 3391.59 3298.60 43.74 o -3 1 1 1114.08 1080.13 23.67 o -2 1 1 3.53 10.90 2.93 o -1 1 1 2664.01 2694.09 42.57 o 0 1 1 1331.16 1258.29 65.88 o 2 1 1 5032.60 5114.61 39.88 o 3 1 1 429.49 406.70 7.13 o 4 1 1 4695.06 4381.13 42.64 o 5 1 1 841.35 765.40 19.40 o 6 1 1 3.43 9.03 3.65 o 7 1 1 2363.99 2351.23 50.23 o 8 1 1 989.94 986.95 25.24 o 9 1 1 17.01 24.43 6.37 o 10 1 1 374.40 400.21 31.92 o -9 2 1 1134.71 1110.44 51.92 o -8 2 1 57.03 57.39 7.71 o -7 2 1 715.33 695.17 27.89 o -6 2 1 325.18 311.84 31.70 o -5 2 1 301.10 324.17 18.65 o -4 2 1 4070.29 4085.75 33.54 o -3 2 1 3325.35 3198.68 36.42 o -2 2 1 72.29 92.02 9.23 o -1 2 1 2183.90 1979.09 24.87 o 0 2 1 3714.76 3616.02 41.85 o 1 2 1 1275.54 1255.35 30.45 o 2 2 1 1998.54 1931.60 16.97 o 3 2 1 5321.37 4933.91 40.63 o 4 2 1 5428.42 5480.26 58.26 o 5 2 1 2757.92 2874.88 25.53 o 6 2 1 26.21 39.09 15.20 o 7 2 1 16.18 18.64 3.25 o 8 2 1 833.88 791.46 23.28 o 9 2 1 934.10 920.40 22.77 o 10 2 1 266.22 267.41 21.81 o 11 2 1 37.27 33.92 12.13 o -8 3 1 109.77 125.75 20.44 o -7 3 1 100.92 79.56 7.32 o -6 3 1 710.47 715.99 43.76 o -5 3 1 1190.61 1190.54 24.50 o -4 3 1 1672.67 1756.66 48.57 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