#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:23:49 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181230 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/08/2230802.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_2230802_Fobs loop_ _publ_author_name 'Finch, Shelonda R.' 'Harper, Johnathan P.' 'Choudhury, Amitava' 'Sinn, Ekkehard' 'Collier, Harvest L.' _publ_section_title ; Bis[2-(1H-imidazol-2-yl-\kN^3^)-1H-imidazol-3-ium]silver(I) trinitrate ; _journal_coeditor_code MW2006 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m909 _journal_volume 67 _journal_year 2011 _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 91.319 _cell_angle_gamma 90.000 _cell_length_a 24.0948 _cell_length_b 12.0372 _cell_length_c 6.8262 _exptl_crystal_F_000 1128.00 _reflns_d_resolution_high 0.7701 _cod_data_source_file mw2006Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' sad in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 330.51 _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 24610.26 26376.32 612.81 o 4 0 0 873.23 1385.20 84.40 o 6 0 0 49470.69 45534.43 1685.43 o 8 0 0 47941.04 45382.09 1469.81 o 10 0 0 55789.84 49938.76 928.93 o 12 0 0 15043.70 14918.78 421.74 o 14 0 0 34615.50 32834.88 709.49 o 16 0 0 16532.20 15871.34 418.12 o 18 0 0 12056.19 11214.74 401.42 o 20 0 0 1154.40 1382.91 144.59 o 22 0 0 5242.88 5068.33 272.75 o 24 0 0 3227.37 3848.99 250.84 o 26 0 0 2901.51 2635.95 216.43 o 28 0 0 2526.55 2719.10 232.79 o 30 0 0 410.87 339.34 116.45 o 1 1 0 33327.76 33031.05 460.51 o 3 1 0 17368.92 19819.70 289.70 o 5 1 0 16144.09 17490.19 270.24 o 7 1 0 39888.71 38052.70 554.02 o 9 1 0 10537.74 10187.18 171.71 o 11 1 0 43975.38 40642.69 550.12 o 13 1 0 4113.10 4112.58 119.76 o 15 1 0 2300.29 2152.42 90.84 o 17 1 0 11958.89 11815.08 250.27 o 19 1 0 3112.70 3262.96 129.86 o 21 1 0 2799.72 2932.99 141.48 o 23 1 0 5363.28 5332.39 216.95 o 25 1 0 2279.31 2355.95 143.21 o 27 1 0 433.47 598.22 91.52 o 29 1 0 758.17 956.67 111.60 o 31 1 0 403.54 341.84 116.33 o 0 2 0 671.30 896.94 52.85 o 2 2 0 12407.49 15377.21 217.03 o 4 2 0 1930.86 2103.04 55.78 o 6 2 0 4863.83 5359.08 118.18 o 8 2 0 1827.32 1786.84 88.75 o 10 2 0 11838.62 11773.49 224.05 o 12 2 0 11849.60 11828.06 234.71 o 14 2 0 9.00 19.35 30.93 o 16 2 0 4573.48 4454.67 183.97 o 18 2 0 3035.31 3072.52 151.48 o 20 2 0 684.10 853.56 121.88 o 22 2 0 2465.95 2557.45 136.69 o 24 2 0 3931.56 3799.22 172.69 o 26 2 0 340.63 444.03 79.29 o 28 2 0 236.13 358.35 89.63 o 30 2 0 408.66 439.37 91.43 o 1 3 0 56033.70 52581.58 682.32 o 3 3 0 3721.28 4288.92 152.73 o 5 3 0 22437.89 22757.95 324.10 o 7 3 0 849.97 804.84 61.85 o 9 3 0 5858.56 5951.50 142.13 o 11 3 0 2762.61 2794.47 97.63 o 13 3 0 14881.61 14639.07 284.39 o 15 3 0 5791.31 5598.91 188.86 o 17 3 0 686.25 717.88 68.07 o 19 3 0 1343.51 1543.27 91.63 o 21 3 0 2211.31 2091.28 112.23 o 23 3 0 1376.20 1291.56 112.33 o 25 3 0 260.82 319.74 72.06 o 27 3 0 1365.25 1452.79 153.35 o 29 3 0 534.67 461.63 95.18 o 0 4 0 2834.93 3401.00 131.07 o 2 4 0 18620.93 19016.93 286.89 o 4 4 0 3660.63 3943.33 95.77 o 6 4 0 4371.64 4789.72 108.79 o 8 4 0 5125.21 5313.73 116.81 o 10 4 0 2746.15 2889.82 99.84 o 12 4 0 8038.00 8048.22 188.36 o 14 4 0 992.43 975.50 70.57 o 16 4 0 1040.34 945.16 74.39 o 18 4 0 2271.54 2627.78 112.99 o 20 4 0 2032.80 2026.80 104.31 o 22 4 0 597.75 699.16 88.89 o 24 4 0 339.99 343.58 68.36 o 26 4 0 607.37 591.21 98.07 o 28 4 0 500.78 423.47 111.10 o 30 4 0 170.12 190.39 102.20 o 1 5 0 290.75 350.99 41.62 o 3 5 0 23802.71 23892.80 359.00 o 5 5 0 1177.97 1163.92 59.83 o 7 5 0 1418.59 1544.58 68.10 o 9 5 0 4940.09 5083.08 146.13 o 11 5 0 6362.83 6179.06 147.37 o 13 5 0 413.27 350.06 57.44 o 15 5 0 162.27 176.39 54.73 o 17 5 0 1226.79 1257.13 91.56 o 19 5 0 932.99 990.40 121.04 o 21 5 0 74.77 66.10 43.94 o 23 5 0 294.65 365.97 71.75 o 25 5 0 569.07 401.69 98.17 o 27 5 0 14.39 22.77 62.97 o 29 5 0 49.92 88.47 71.40 o 0 6 0 108.07 76.19 48.30 o 2 6 0 723.16 919.14 75.84 o 4 6 0 1621.47 1875.78 77.93 o 6 6 0 2583.56 2654.31 89.61 o 8 6 0 14.42 52.30 28.04 o 10 6 0 267.57 292.75 38.87 o 12 6 0 13.24 -6.24 29.94 o 14 6 0 1715.86 1670.43 88.91 o 16 6 0 45.46 40.33 30.72 o 18 6 0 551.84 637.62 86.41 o 20 6 0 312.84 307.85 59.51 o 22 6 0 253.56 193.43 86.60 o 24 6 0 66.49 24.56 58.09 o 26 6 0 14.37 -5.46 93.75 o 28 6 0 5.24 10.37 67.10 o 1 7 0 206.91 95.19 37.97 o 3 7 0 2211.67 2368.55 107.54 o 5 7 0 4323.33 4632.10 127.34 o 7 7 0 1499.69 1624.68 95.90 o 9 7 0 1300.16 1108.09 67.47 o 11 7 0 2780.59 2641.20 96.27 o 13 7 0 8.87 39.40 33.99 o 15 7 0 24.09 -15.32 30.65 o 17 7 0 251.09 303.85 93.69 o 19 7 0 310.12 393.38 65.90 o 21 7 0 428.88 494.17 92.52 o 23 7 0 187.48 175.79 61.41 o 25 7 0 35.98 95.61 59.54 o 27 7 0 0.12 131.69 62.31 o 0 8 0 9585.27 9277.34 294.49 o 2 8 0 600.09 639.48 60.79 o 4 8 0 136.16 93.20 36.23 o 6 8 0 1187.99 1348.04 78.57 o 8 8 0 443.10 492.51 53.77 o 10 8 0 287.14 281.95 52.07 o 12 8 0 1117.97 1124.88 129.61 o 14 8 0 2250.00 2382.64 134.66 o 16 8 0 168.68 82.48 47.06 o 18 8 0 4.20 1.95 40.88 o 20 8 0 279.63 209.56 63.12 o 22 8 0 381.61 480.44 82.14 o 24 8 0 27.43 -33.91 67.81 o 26 8 0 117.13 110.87 63.36 o 1 9 0 1957.68 1937.60 94.70 o 3 9 0 3241.47 3195.97 125.11 o 5 9 0 287.19 363.77 54.66 o 7 9 0 199.36 152.26 53.50 o 9 9 0 997.71 1053.68 86.74 o 11 9 0 1349.97 1293.25 127.24 o 13 9 0 2205.44 2159.17 131.89 o 15 9 0 304.28 327.66 90.02 o 17 9 0 458.67 562.09 86.96 o 19 9 0 568.48 687.11 92.75 o 21 9 0 112.62 43.39 53.89 o 23 9 0 348.95 453.00 80.58 o 25 9 0 312.20 380.21 64.22 o 0 10 0 1054.24 1208.14 127.14 o 2 10 0 3034.11 3313.12 125.63 o 4 10 0 1174.71 1280.72 106.87 o 6 10 0 1277.88 1190.71 98.56 o 8 10 0 3569.01 3461.85 192.49 o 10 10 0 3710.31 3364.91 163.32 o 12 10 0 732.55 921.29 102.45 o 14 10 0 74.46 6.93 42.74 o 16 10 0 866.54 901.51 104.37 o 18 10 0 926.09 828.88 101.96 o 20 10 0 957.62 936.52 107.08 o 22 10 0 332.51 385.05 74.60 o 24 10 0 654.13 814.38 101.04 o 1 11 0 5033.19 4545.55 213.31 o 3 11 0 134.49 70.94 50.13 o 5 11 0 40.29 105.56 47.70 o 7 11 0 1265.89 1083.57 98.51 o 9 11 0 2414.31 2334.20 152.50 o 11 11 0 444.01 463.65 80.81 o 13 11 0 878.02 1121.80 115.79 o 15 11 0 1530.76 1714.78 139.82 o 17 11 0 371.40 184.68 100.13 o 19 11 0 254.16 200.48 72.83 o 21 11 0 261.85 145.28 95.30 o 0 12 0 1406.42 1444.12 233.88 o 2 12 0 1820.27 1842.01 134.65 o 4 12 0 1339.43 1183.28 117.03 o 6 12 0 605.45 642.15 88.87 o 8 12 0 1318.55 1235.95 189.88 o 10 12 0 665.55 752.13 99.99 o 12 12 0 1083.86 1204.31 123.84 o 14 12 0 1283.64 1779.28 144.40 o 16 12 0 300.37 238.79 72.24 o 18 12 0 480.96 578.30 89.43 o 20 12 0 246.23 139.01 66.96 o 1 13 0 1546.22 1746.81 143.26 o 3 13 0 1269.54 1105.04 118.07 o 5 13 0 477.45 640.75 90.11 o 7 13 0 1036.53 1033.56 156.63 o 9 13 0 1352.99 1500.14 191.17 o 11 13 0 1145.38 1326.00 135.04 o 13 13 0 346.94 271.89 79.98 o 15 13 0 494.09 557.19 90.06 o 17 13 0 516.55 607.22 90.59 o 0 14 0 985.41 1384.49 226.87 o 2 14 0 339.07 450.62 85.50 o 4 14 0 222.29 208.09 66.31 o 6 14 0 464.25 355.08 101.51 o 8 14 0 380.42 463.59 110.48 o 10 14 0 387.86 522.01 110.09 o 12 14 0 313.41 232.21 113.04 o 1 15 0 279.10 377.97 84.10 o 3 15 0 157.03 271.04 78.81 o 5 15 0 134.52 176.79 85.00 o 7 15 0 131.74 244.39 89.91 o -31 1 1 7.75 -12.41 78.68 o -29 1 1 176.75 198.33 79.91 o -27 1 1 18.52 19.16 61.44 o -25 1 1 300.95 347.66 72.27 o -23 1 1 35.17 51.91 47.55 o -21 1 1 537.24 618.83 83.05 o -19 1 1 17.55 6.81 34.12 o -17 1 1 667.86 825.11 72.24 o -15 1 1 0.95 33.36 26.11 o -13 1 1 64.47 89.00 37.42 o -11 1 1 1169.94 1274.39 54.03 o -9 1 1 220.27 225.84 42.61 o -7 1 1 1789.70 2003.33 63.90 o -5 1 1 48423.42 48078.32 840.86 o -3 1 1 267.46 303.62 29.49 o -1 1 1 3135.15 3201.83 84.27 o 1 1 1 7071.66 8231.19 144.40 o 3 1 1 367.47 432.70 27.81 o 5 1 1 17088.20 19239.44 272.44 o 7 1 1 535.72 565.50 37.38 o 9 1 1 4794.42 5307.67 112.29 o 11 1 1 643.03 663.37 52.92 o 13 1 1 389.89 464.41 41.59 o 15 1 1 725.27 783.31 53.50 o 17 1 1 1519.98 1699.26 84.23 o 19 1 1 157.20 207.23 48.64 o 21 1 1 40.95 45.54 40.74 o 23 1 1 10.27 -7.39 43.72 o 25 1 1 121.97 140.77 55.83 o 27 1 1 69.50 74.35 57.43 o 29 1 1 140.96 81.81 59.97 o -30 2 1 70.92 66.03 82.94 o -28 2 1 80.76 113.86 62.64 o -26 2 1 107.56 114.15 59.86 o -24 2 1 466.57 555.48 124.52 o -22 2 1 2201.65 2125.14 135.78 o -20 2 1 996.83 1169.15 88.02 o -18 2 1 835.25 998.03 79.26 o -16 2 1 1018.22 926.64 76.08 o -14 2 1 1394.16 1481.25 62.35 o -12 2 1 1037.77 1062.37 51.74 o -10 2 1 6248.19 6264.39 133.44 o -8 2 1 761.23 935.86 49.78 o -6 2 1 37248.68 36749.73 497.04 o -4 2 1 6895.25 7864.19 135.77 o -2 2 1 140.41 175.18 31.88 o 0 2 1 20372.59 24126.70 357.05 o 2 2 1 1999.43 2342.28 60.49 o 4 2 1 21848.59 23077.86 322.73 o 6 2 1 4839.94 5384.29 109.15 o 8 2 1 8635.77 9196.98 162.50 o 10 2 1 10689.56 10664.80 186.37 o 12 2 1 2231.45 2136.36 85.56 o 14 2 1 1801.99 1812.01 98.67 o 16 2 1 605.37 667.21 65.29 o 18 2 1 1397.86 1318.53 82.01 o 20 2 1 779.17 780.14 82.03 o 22 2 1 2675.69 2499.06 140.45 o 24 2 1 716.91 680.79 87.09 o 26 2 1 211.06 159.02 62.45 o 28 2 1 80.18 91.49 59.06 o 30 2 1 95.76 104.93 69.64 o -29 3 1 225.08 309.16 95.87 o -27 3 1 505.99 438.24 90.68 o -25 3 1 672.95 748.21 95.42 o -23 3 1 2874.20 2835.82 154.93 o -21 3 1 2436.05 2554.66 119.94 o -19 3 1 621.11 608.82 70.66 o -17 3 1 3572.80 3811.12 138.79 o -15 3 1 2443.00 2606.41 109.42 o -13 3 1 12838.34 12946.18 230.73 o -11 3 1 7921.98 8018.45 161.64 o -9 3 1 8212.18 8323.71 163.12 o -7 3 1 8832.15 9466.35 241.57 o -5 3 1 10056.42 10063.44 199.05 o -3 3 1 17934.68 18858.27 316.15 o -1 3 1 22747.54 25244.14 353.58 o 1 3 1 33567.58 35932.95 479.16 o 3 3 1 1211.86 1249.53 47.04 o 5 3 1 23441.82 23807.38 338.49 o 7 3 1 6950.86 7014.43 132.80 o 9 3 1 5575.64 5433.31 162.06 o 11 3 1 12134.91 12340.40 244.91 o 13 3 1 7877.15 7315.01 178.70 o 15 3 1 6603.46 6084.61 164.25 o 17 3 1 1105.52 984.27 73.34 o 19 3 1 902.07 820.23 70.86 o 21 3 1 2146.36 2003.76 120.01 o 23 3 1 3557.39 3414.60 188.52 o 25 3 1 725.95 753.51 94.01 o 27 3 1 341.89 341.34 74.03 o 29 3 1 303.15 268.32 76.26 o -30 4 1 651.88 706.56 102.02 o -28 4 1 750.37 850.26 228.26 o -26 4 1 198.53 128.90 72.34 o -24 4 1 2440.44 2639.80 184.32 o -22 4 1 2365.63 2913.81 134.63 o -20 4 1 2288.95 2483.73 119.17 o -18 4 1 1314.81 1676.95 145.76 o -16 4 1 3263.49 3525.77 144.16 o -14 4 1 7385.21 8041.09 201.15 o -12 4 1 17281.28 17644.35 321.79 o -10 4 1 8747.08 8874.00 174.04 o -8 4 1 3685.20 3635.85 96.65 o -6 4 1 11261.22 11335.48 229.97 o -4 4 1 12526.66 12618.22 242.16 o -2 4 1 29101.94 29171.33 468.31 o 0 4 1 2623.96 2726.03 78.69 o 2 4 1 39564.40 38448.39 522.83 o 4 4 1 18644.81 18676.99 284.66 o 6 4 1 6542.58 6257.60 128.31 o 8 4 1 2972.93 2459.32 74.90 o 10 4 1 4318.11 4065.50 99.94 o 12 4 1 22722.86 21805.89 385.77 o 14 4 1 2915.15 2851.68 110.94 o 16 4 1 3471.75 3159.35 119.00 o 18 4 1 1541.10 1639.52 90.35 o 20 4 1 2451.05 2417.65 113.16 o 22 4 1 3074.06 2912.75 145.59 o 24 4 1 654.04 575.85 75.73 o 26 4 1 405.92 434.00 79.81 o 28 4 1 889.66 865.70 172.73 o -29 5 1 511.39 562.81 108.23 o -27 5 1 1195.19 1066.32 178.27 o -25 5 1 743.44 801.03 210.00 o -23 5 1 1016.82 953.62 105.63 o -21 5 1 3291.83 3483.18 167.29 o -19 5 1 3013.22 2860.07 146.83 o -17 5 1 1852.24 2051.07 103.76 o -15 5 1 3233.29 3474.74 181.69 o -13 5 1 6295.80 6166.65 213.76 o -11 5 1 18736.67 18669.71 309.03 o -9 5 1 8036.71 7539.35 262.54 o -7 5 1 2086.47 1775.72 84.99 o -5 5 1 10536.88 10181.26 221.79 o -3 5 1 10441.51 11109.37 234.66 o -1 5 1 30650.94 29331.95 430.63 o 1 5 1 17770.89 18588.08 381.40 o 3 5 1 16348.26 16461.82 266.71 o 5 5 1 8308.97 7823.68 157.75 o 7 5 1 2867.53 2827.66 87.94 o 9 5 1 13162.75 13247.84 233.74 o 11 5 1 10327.72 10063.75 191.67 o 13 5 1 5914.97 5354.69 167.38 o 15 5 1 3705.00 3617.27 130.05 o 17 5 1 2085.50 1997.27 102.48 o 19 5 1 2362.61 2518.78 113.21 o 21 5 1 2840.76 2763.00 121.27 o 23 5 1 1129.39 1144.99 134.48 o 25 5 1 1007.38 938.81 99.64 o 27 5 1 952.49 895.07 132.93 o 29 5 1 451.15 454.54 117.31 o -28 6 1 495.52 372.37 128.04 o -26 6 1 832.79 856.22 136.73 o -24 6 1 317.46 200.19 73.28 o -22 6 1 3301.26 3469.41 174.13 o -20 6 1 3297.52 2953.41 153.26 o -18 6 1 1243.53 1247.06 107.57 o -16 6 1 401.56 427.53 63.05 o -14 6 1 4912.96 4703.89 266.27 o -12 6 1 7116.90 7153.09 164.46 o -10 6 1 3158.49 3058.28 154.21 o -8 6 1 7545.94 6798.88 206.50 o -6 6 1 1944.44 1723.35 129.70 o -4 6 1 17933.45 17696.06 339.96 o -2 6 1 3811.48 4066.50 116.36 o 0 6 1 4146.13 4049.69 124.66 o 2 6 1 6526.50 6647.49 149.48 o 4 6 1 6667.06 6975.68 157.92 o 6 6 1 5160.90 4930.12 205.59 o 8 6 1 2921.83 2957.19 97.64 o 10 6 1 11067.08 10765.44 208.58 o 12 6 1 6131.22 5875.15 167.49 o 14 6 1 6243.90 6049.21 174.42 o 16 6 1 181.43 192.97 37.50 o 18 6 1 1329.94 1461.01 89.50 o 20 6 1 4261.16 3846.25 144.80 o 22 6 1 2206.30 2350.48 121.35 o 24 6 1 1048.05 1210.91 145.01 o 26 6 1 780.89 768.23 146.92 o 28 6 1 601.41 543.31 95.55 o -27 7 1 245.54 294.76 90.87 o -25 7 1 795.47 859.54 130.89 o -23 7 1 1507.82 1459.84 124.95 o -21 7 1 2563.71 2836.09 156.26 o -19 7 1 1895.76 2002.79 128.50 o -17 7 1 156.37 77.39 43.75 o -15 7 1 4555.23 4246.43 284.65 o -13 7 1 6465.97 6403.11 223.10 o -11 7 1 4852.25 4534.09 182.25 o -9 7 1 4390.87 4418.39 151.95 o -7 7 1 3514.42 3463.43 131.97 o -5 7 1 4938.61 4762.84 193.27 o -3 7 1 17817.71 17588.57 300.66 o -1 7 1 3608.70 3590.62 116.52 o 1 7 1 2807.19 2672.30 97.60 o 3 7 1 25088.70 24716.62 393.27 o 5 7 1 3214.93 3412.80 140.67 o 7 7 1 5752.15 5589.78 191.85 o 9 7 1 2912.64 2975.29 116.67 o 11 7 1 6040.32 5686.44 158.37 o 13 7 1 11036.37 10374.88 245.68 o 15 7 1 1938.52 1700.88 92.21 o 17 7 1 866.23 946.82 77.01 o 19 7 1 2200.08 2128.57 106.48 o 21 7 1 3719.97 3670.39 174.34 o 23 7 1 1118.43 1047.56 114.79 o 25 7 1 687.12 528.73 112.53 o 27 7 1 547.28 554.85 159.97 o -26 8 1 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