#------------------------------------------------------------------------------ #$Date: 2010-01-22 14:33:52 +0200 (Fri, 22 Jan 2010) $ #$Revision: 960 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2224296.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_2224296_Fobs loop_ _publ_author_name 'Zhou, Rui-Sha' 'Song, Jiang-Feng' _publ_section_title ; (\m-5-Carboxy-1H-imidazole-4-carboxylato-\k^4^N^1^,O^5^:N^3^,O^4^)bis[amminesilver(I)] ; _journal_coeditor_code HY2243 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1523 _journal_volume 65 _journal_year 2009 _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 113.160 _cell_angle_gamma 90.000 _cell_length_a 18.3800 _cell_length_b 8.3243 _cell_length_c 13.6696 _exptl_crystal_F_000 1536.00 _reflns_d_resolution_high 0.8080 _[local]_cod_data_source_file hy2243Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' s in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 978.21 _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 0 509.36 499.07 32.20 o 4 0 0 3504.01 4258.23 128.79 o 8 0 0 91747.41 89157.12 1642.11 o 10 0 0 360.23 418.58 72.45 o 12 0 0 21078.75 21524.57 571.52 o 14 0 0 37157.70 35072.00 853.26 o 16 0 0 5810.64 5779.60 305.88 o 18 0 0 1625.31 1489.17 177.09 o 20 0 0 4883.52 4757.30 313.93 o 1 1 0 45262.05 46816.10 937.78 o 3 1 0 1635.22 2028.49 80.50 o 5 1 0 1063.20 1329.30 41.31 o 7 1 0 55343.20 53157.39 970.00 o 9 1 0 5000.57 4959.63 141.96 o 11 1 0 6966.58 6973.00 193.27 o 13 1 0 390.59 446.08 65.27 o 15 1 0 7287.46 7259.22 195.07 o 17 1 0 1639.41 1610.59 86.79 o 19 1 0 3297.92 3449.45 229.41 o 0 2 0 87055.52 85039.23 1477.10 o 2 2 0 22251.47 22848.64 253.28 o 4 2 0 64118.36 64353.52 825.09 o 6 2 0 5287.08 5532.00 151.33 o 8 2 0 14887.69 14427.49 209.70 o 10 2 0 15727.67 15348.64 235.03 o 12 2 0 7829.06 7843.41 491.02 o 14 2 0 7650.86 7388.01 169.31 o 16 2 0 19.33 53.95 29.19 o 18 2 0 279.32 286.00 48.58 o 20 2 0 1327.27 1560.69 213.31 o 1 3 0 89786.88 91694.18 699.76 o 3 3 0 21773.73 22316.43 332.07 o 5 3 0 10961.10 11032.08 163.39 o 7 3 0 103083.34 100309.21 1036.36 o 9 3 0 13072.01 12656.96 202.79 o 11 3 0 7102.20 6602.23 146.39 o 13 3 0 95.13 108.69 24.98 o 15 3 0 16037.26 15552.24 277.53 o 17 3 0 45.26 12.35 29.19 o 19 3 0 5814.59 5998.27 356.38 o 0 4 0 6760.45 6537.48 152.94 o 2 4 0 72988.06 71638.61 565.63 o 4 4 0 268.86 340.80 19.59 o 6 4 0 17115.75 16664.24 200.89 o 8 4 0 40491.74 40221.55 481.97 o 10 4 0 24446.58 23925.62 285.26 o 12 4 0 617.92 573.17 44.00 o 14 4 0 1432.02 1527.07 72.04 o 16 4 0 4671.02 4965.52 152.13 o 18 4 0 5995.40 5638.67 176.29 o 1 5 0 104.07 117.85 13.83 o 3 5 0 35787.45 36092.83 316.24 o 5 5 0 13638.19 13463.63 177.14 o 7 5 0 10054.49 9710.69 150.54 o 9 5 0 22147.96 21599.67 268.82 o 11 5 0 309.25 280.62 35.35 o 13 5 0 2660.94 2465.43 105.22 o 15 5 0 781.33 758.33 57.13 o 17 5 0 7916.93 7695.48 171.90 o 0 6 0 11548.34 11119.67 211.36 o 2 6 0 511.09 493.01 28.53 o 4 6 0 19.00 27.91 15.32 o 6 6 0 81.62 108.37 22.48 o 8 6 0 2800.91 2793.91 80.59 o 10 6 0 127.02 151.22 29.63 o 12 6 0 1940.14 2115.80 80.17 o 14 6 0 767.77 922.14 62.59 o 16 6 0 545.43 603.71 58.83 o 1 7 0 16959.74 16686.51 241.39 o 3 7 0 8032.68 8022.74 158.88 o 5 7 0 15619.39 15363.00 247.00 o 7 7 0 0.82 22.91 22.48 o 9 7 0 17598.54 17506.38 289.45 o 11 7 0 1453.73 1251.60 78.12 o 13 7 0 2824.44 2672.04 113.74 o 15 7 0 316.37 359.22 61.42 o 0 8 0 1397.09 1384.53 112.69 o 2 8 0 11620.48 11608.77 201.24 o 4 8 0 1157.67 1284.87 100.62 o 6 8 0 4608.11 4632.68 153.37 o 8 8 0 1492.60 1535.07 124.77 o 10 8 0 12790.54 12776.61 292.76 o 12 8 0 931.39 953.01 88.09 o 1 9 0 625.60 738.38 76.47 o 3 9 0 358.35 358.61 56.92 o 5 9 0 519.32 416.20 59.56 o 7 9 0 173.70 108.67 39.84 o 9 9 0 50.21 -24.15 64.40 o 0 10 0 5.08 32.20 48.30 o 2 10 0 2481.78 2596.19 125.22 o 4 10 0 525.31 551.75 70.98 o -21 1 1 4732.44 4820.16 227.68 o -19 1 1 8554.19 8677.81 290.29 o -17 1 1 0.35 -2.30 23.43 o -15 1 1 13502.87 13457.99 240.36 o -13 1 1 2963.35 2944.04 73.91 o -11 1 1 23965.17 23896.67 262.07 o -9 1 1 218.19 187.89 17.09 o -7 1 1 162089.08 154904.64 1168.50 o -5 1 1 91529.47 94417.65 808.94 o -3 1 1 682.13 803.87 21.48 o -1 1 1 1789.28 2213.63 48.30 o 1 1 1 179972.42 170455.77 4588.26 o 3 1 1 4706.74 4896.20 90.54 o 5 1 1 55855.38 56325.75 589.20 o 7 1 1 31558.31 30242.17 359.43 o 9 1 1 9123.20 9250.41 402.48 o 11 1 1 321.01 333.47 53.85 o 13 1 1 15687.84 15764.23 511.15 o 15 1 1 27347.46 27534.40 595.67 o 17 1 1 61.97 52.32 51.23 o 19 1 1 5300.28 4976.72 350.16 o -20 2 1 27.47 72.45 51.23 o -18 2 1 4197.99 4195.13 139.40 o -16 2 1 2845.13 2879.15 107.36 o -14 2 1 29853.35 29554.85 408.03 o -12 2 1 2231.08 2241.18 88.37 o -10 2 1 4053.22 4167.38 68.37 o -8 2 1 54957.97 53759.29 503.77 o -6 2 1 68897.88 67497.63 602.53 o -4 2 1 7936.70 8298.78 101.73 o -2 2 1 3014.34 3139.30 46.75 o 0 2 1 159844.89 151015.83 3002.07 o 2 2 1 35120.77 36736.27 389.99 o 4 2 1 5668.23 5557.94 95.51 o 6 2 1 3454.45 3815.05 84.03 o 8 2 1 106029.94 103039.01 1068.75 o 10 2 1 3394.89 3708.80 100.65 o 12 2 1 12976.71 12406.17 290.12 o 14 2 1 3447.16 3510.03 153.68 o 16 2 1 5598.99 5435.17 210.37 o 18 2 1 590.63 592.70 66.14 o -19 3 1 818.51 762.40 74.19 o -17 3 1 9331.68 9312.73 320.50 o -15 3 1 1238.32 1062.24 75.96 o -13 3 1 8.35 26.63 18.33 o -11 3 1 1583.82 1546.72 57.29 o -9 3 1 34731.55 34138.25 355.71 o -7 3 1 42.08 64.14 15.32 o -5 3 1 29796.29 29806.10 296.55 o -3 3 1 4160.25 4251.26 67.29 o -1 3 1 15892.51 16435.55 169.43 o 1 3 1 5384.77 5728.25 80.82 o 3 3 1 33576.80 32275.50 306.71 o 5 3 1 16505.83 16713.80 520.54 o 7 3 1 673.13 612.33 71.97 o 9 3 1 12350.85 12377.50 203.05 o 11 3 1 19523.54 18696.07 285.92 o 13 3 1 4338.65 4088.98 122.72 o 15 3 1 607.20 601.95 100.62 o 17 3 1 4231.30 4440.72 149.00 o 19 3 1 21.93 10.65 35.95 o -18 4 1 1137.39 1056.71 167.48 o -16 4 1 730.93 712.06 66.13 o -14 4 1 9538.12 9427.50 169.12 o -12 4 1 11642.24 11834.91 184.09 o -10 4 1 4605.11 4538.32 101.08 o -8 4 1 3104.56 3051.57 87.64 o -6 4 1 8326.65 7770.05 175.44 o -4 4 1 40472.93 41029.21 393.16 o -2 4 1 53640.32 54175.38 474.29 o 0 4 1 34994.37 33690.04 376.84 o 2 4 1 5730.78 6351.37 95.27 o 4 4 1 4679.29 4723.65 78.32 o 6 4 1 10190.39 10234.19 170.82 o 8 4 1 21970.33 20809.79 294.39 o 10 4 1 5209.82 5441.68 133.33 o 12 4 1 9625.52 9255.81 193.42 o 14 4 1 1513.97 1548.47 86.09 o 16 4 1 628.25 753.58 73.27 o 18 4 1 1643.84 1634.52 104.99 o -17 5 1 2304.65 2421.24 95.82 o -15 5 1 3732.65 3722.97 110.49 o -13 5 1 2254.13 2290.44 80.13 o -11 5 1 360.16 302.76 33.82 o -9 5 1 11030.68 11056.88 169.80 o -7 5 1 14852.22 14613.64 193.09 o -5 5 1 11678.69 11712.94 158.65 o -3 5 1 1636.85 1558.81 39.79 o -1 5 1 21625.86 22016.48 209.28 o 1 5 1 25324.28 25235.75 235.48 o 3 5 1 10430.48 9799.38 121.73 o 5 5 1 78.43 124.56 25.40 o 7 5 1 13518.66 13037.91 216.84 o 9 5 1 8136.06 8123.24 236.88 o 11 5 1 4370.42 4166.69 105.00 o 13 5 1 158.80 162.53 55.05 o 15 5 1 1494.89 1580.12 77.80 o 17 5 1 1971.75 1976.47 90.71 o -16 6 1 10670.77 11025.39 240.61 o -14 6 1 875.56 876.18 79.98 o -12 6 1 6864.84 6521.05 162.24 o -10 6 1 7683.65 7638.15 195.19 o -8 6 1 13901.96 13334.58 193.09 o -6 6 1 5376.32 5356.22 111.54 o -4 6 1 19660.76 19512.72 232.96 o -2 6 1 40471.90 40002.42 558.24 o 0 6 1 5381.20 5416.89 77.77 o 2 6 1 42392.82 42186.59 374.26 o 4 6 1 391.51 362.89 32.42 o 6 6 1 10642.40 10454.27 169.63 o 8 6 1 968.66 1004.37 54.03 o 10 6 1 33819.66 33631.51 392.86 o 12 6 1 73.73 93.44 36.02 o 14 6 1 96.88 93.05 42.99 o 16 6 1 1708.10 1675.04 134.78 o -15 7 1 16.99 14.24 31.44 o -13 7 1 41.50 -5.71 50.68 o -11 7 1 351.68 357.24 50.00 o -9 7 1 6642.77 6704.90 182.24 o -7 7 1 71.95 118.49 29.84 o -5 7 1 3807.20 3883.91 122.37 o -3 7 1 475.69 469.04 46.92 o -1 7 1 2199.39 2355.11 74.18 o 1 7 1 358.80 421.50 33.75 o 3 7 1 10461.81 9977.46 179.42 o 5 7 1 3735.62 3866.16 106.89 o 7 7 1 70.16 94.99 29.21 o 9 7 1 523.31 434.58 59.56 o 11 7 1 2469.16 2319.71 116.58 o 13 7 1 462.69 473.69 68.30 o -12 8 1 1687.99 1615.78 104.64 o -10 8 1 3111.61 2988.12 132.94 o -8 8 1 1631.28 1625.99 100.62 o -6 8 1 273.44 220.41 42.41 o -4 8 1 485.38 555.79 59.56 o -2 8 1 2874.95 2909.52 92.72 o 0 8 1 1198.74 940.79 70.98 o 2 8 1 3852.03 3821.76 106.69 o 4 8 1 1173.23 1063.98 76.68 o 6 8 1 3111.30 3143.80 148.92 o 8 8 1 79.26 104.64 39.84 o 10 8 1 2184.05 2417.76 122.28 o 12 8 1 83.00 104.64 45.54 o -9 9 1 8721.13 9409.49 250.25 o -7 9 1 422.41 369.84 56.92 o -5 9 1 5276.17 5310.04 170.76 o -3 9 1 286.99 294.24 56.35 o -1 9 1 4991.28 5379.60 167.84 o 1 9 1 1376.89 1314.89 88.09 o 3 9 1 9506.03 9977.65 244.75 o 5 9 1 4252.77 4382.30 159.37 o 7 9 1 67.49 109.47 42.41 o 9 9 1 4885.89 5465.97 190.62 o -4 10 1 20.82 20.12 34.15 o -2 10 1 328.18 310.71 59.56 o 0 10 1 2090.07 2150.41 181.12 o 2 10 1 3610.07 3578.15 147.99 o 4 10 1 621.47 547.11 70.98 o -20 0 2 2904.96 2938.10 241.49 o -18 0 2 7272.08 7783.94 370.28 o -16 0 2 59.68 16.10 48.30 o -14 0 2 37875.78 38154.80 566.48 o -12 0 2 745.45 1408.68 80.50 o -10 0 2 12343.30 13321.63 234.02 o -8 0 2 7468.51 7800.47 146.93 o -6 0 2 956899.56 775502.63 32681.29 o -4 0 2 11182.07 11400.30 225.39 o -2 0 2 3741.12 3453.27 96.59 o 0 0 2 145900.86 147387.75 2591.96 o 2 0 2 99809.20 106565.35 1270.99 o 4 0 2 10474.01 12034.12 289.78 o 6 0 2 32405.56 31264.55 652.02 o 8 0 2 168750.86 165161.20 2930.05 o 10 0 2 4502.56 4515.81 209.29 o 12 0 2 17962.47 18546.22 539.32 o 14 0 2 1101.10 1263.78 144.89 o 16 0 2 18345.08 18755.51 611.77 o 18 0 2 209.31 112.69 80.50 o -21 1 2 1655.45 1245.33 130.54 o -19 1 2 1249.88 1150.42 116.58 o -17 1 2 1637.40 1552.54 94.62 o -15 1 2 3070.43 3024.77 100.44 o -13 1 2 13702.59 13934.06 205.72 o -11 1 2 64.89 87.26 29.84 o -9 1 2 3253.68 3383.53 64.87 o -7 1 2 55141.02 56112.26 505.21 o -5 1 2 9500.80 9724.94 113.65 o -3 1 2 36.06 113.51 17.27 o -1 1 2 6081.25 6669.65 88.09 o 1 1 2 85968.03 87189.11 1007.33 o 3 1 2 3478.23 3614.30 54.58 o 5 1 2 19030.35 19594.87 260.89 o 7 1 2 2237.52 2228.82 81.80 o 9 1 2 14710.28 14267.56 287.40 o 11 1 2 4175.80 4510.07 159.07 o 13 1 2 12114.79 11852.66 446.75 o 15 1 2 2311.89 2141.36 185.14 o 17 1 2 2621.89 2463.62 201.24 o 19 1 2 1458.65 1408.18 197.21 o -20 2 2 455.47 426.89 112.69 o -18 2 2 1411.04 1419.84 83.87 o -16 2 2 6093.50 6108.94 157.32 o -14 2 2 10066.54 10119.45 198.95 o -12 2 2 1117.61 1141.42 58.39 o -10 2 2 2672.37 2812.55 82.28 o -8 2 2 2883.76 3009.64 63.20 o -6 2 2 34935.46 35164.48 335.65 o -4 2 2 24360.94 24741.73 239.87 o -2 2 2 115483.97 115977.02 1316.75 o 0 2 2 43120.91 42962.31 467.07 o 2 2 2 4589.02 4193.17 56.92 o 4 2 2 11120.96 11128.05 145.32 o 6 2 2 18796.04 18936.84 205.69 o 8 2 2 36604.75 36467.19 439.61 o 10 2 2 6627.60 6788.25 145.54 o 12 2 2 940.69 886.85 82.39 o 14 2 2 557.04 532.44 79.69 o 16 2 2 4121.62 3975.66 184.92 o 18 2 2 2138.99 2092.29 156.45 o -19 3 2 1382.98 1382.31 127.64 o -17 3 2 934.40 893.45 72.10 o -15 3 2 10389.18 9964.73 205.79 o -13 3 2 20138.52 19546.17 266.58 o -11 3 2 9505.13 9192.60 145.64 o -9 3 2 11566.06 11583.52 156.90 o -7 3 2 100141.25 96161.34 851.64 o -5 3 2 21145.51 22002.04 228.46 o -3 3 2 4202.02 4418.23 66.31 o -1 3 2 2877.60 3044.29 50.88 o 1 3 2 195305.98 183938.59 2150.60 o 3 3 2 3990.19 4450.80 71.91 o 5 3 2 26738.96 26154.74 350.20 o 7 3 2 6291.70 6452.95 207.16 o 9 3 2 31364.64 30425.82 393.44 o 11 3 2 1189.60 1337.68 176.79 o 13 3 2 17577.68 16729.08 283.84 o 15 3 2 8770.92 8936.52 273.03 o 17 3 2 891.15 1035.10 116.58 o -20 4 2 237.40 195.97 48.58 o -18 4 2 69.23 120.10 40.09 o -16 4 2 10855.42 11115.96 259.81 o -14 4 2 9640.37 9757.30 171.02 o -12 4 2 5880.71 5797.76 119.32 o -10 4 2 4381.35 4317.73 92.88 o -8 4 2 36697.73 36740.83 378.81 o -6 4 2 5940.84 5521.32 93.20 o -4 4 2 46373.83 45197.95 371.01 o -2 4 2 1809.16 1606.15 42.99 o 0 4 2 21922.88 21882.65 229.60 o 2 4 2 82752.34 85091.42 768.96 o 4 4 2 31805.93 32684.47 349.72 o 6 4 2 7904.08 8260.78 152.33 o 8 4 2 5130.74 5208.86 150.07 o 10 4 2 19052.41 18469.77 287.95 o 12 4 2 9350.20 9449.35 199.58 o 14 4 2 6.76 15.83 27.87 o 16 4 2 2288.53 2307.41 150.11 o 18 4 2 5094.62 4946.13 186.80 o -19 5 2 2041.43 2077.26 261.61 o -17 5 2 2428.88 2359.36 93.16 o -15 5 2 3886.21 3933.79 109.45 o -13 5 2 1431.35 1376.96 72.04 o -11 5 2 4061.86 4133.93 116.19 o -9 5 2 38275.64 37327.55 398.56 o -7 5 2 2075.89 2242.98 61.96 o -5 5 2 5997.45 5628.67 96.35 o -3 5 2 5646.33 5518.88 78.55 o -1 5 2 18048.57 17296.25 195.81 o 1 5 2 13431.39 13432.46 168.14 o 3 5 2 53858.24 52835.87 453.22 o 5 5 2 5168.24 5292.23 121.58 o 7 5 2 136.96 122.16 35.72 o 9 5 2 2.64 14.58 22.30 o 11 5 2 17648.41 17635.16 293.89 o 13 5 2 4593.20 4698.43 144.43 o 15 5 2 2310.58 2312.61 91.50 o 17 5 2 1198.54 1274.86 103.41 o -16 6 2 43.25 64.49 49.31 o -14 6 2 1635.77 1867.25 112.00 o -12 6 2 14.87 32.36 34.11 o -10 6 2 2.25 55.08 25.40 o -8 6 2 1567.36 1446.85 68.55 o -6 6 2 6879.83 6804.10 143.24 o -4 6 2 100.19 105.66 23.42 o -2 6 2 112.30 120.90 19.51 o 0 6 2 1551.91 1615.04 46.34 o 2 6 2 1221.71 1131.31 53.24 o 4 6 2 82.32 114.89 30.92 o 6 6 2 2560.72 2885.35 95.51 o 8 6 2 1324.46 1297.52 81.95 o 10 6 2 387.91 373.00 47.69 o 12 6 2 2813.49 2686.04 93.31 o 14 6 2 3.51 -2.12 24.78 o -15 7 2 3908.58 3916.23 139.44 o -13 7 2 5.62 -26.03 26.03 o -11 7 2 5469.16 5544.25 151.50 o -9 7 2 10529.89 10445.98 266.96 o -7 7 2 6629.91 6580.30 150.94 o -5 7 2 19420.95 19428.83 290.25 o -3 7 2 789.08 839.50 63.16 o -1 7 2 17039.79 16499.06 214.44 o 1 7 2 45.44 58.92 29.05 o 3 7 2 38284.55 38708.60 613.26 o 5 7 2 56.70 146.17 31.95 o 7 7 2 3610.12 3567.72 111.34 o 9 7 2 2978.91 3079.41 109.18 o 11 7 2 9900.95 9697.33 210.16 o 13 7 2 311.34 338.05 52.54 o -14 8 2 93.07 104.64 64.40 o -12 8 2 3362.99 3299.09 123.93 o -10 8 2 180.74 175.08 40.04 o -8 8 2 7185.54 7415.35 174.16 o -6 8 2 1447.24 1331.43 75.04 o -4 8 2 9200.87 9812.23 192.14 o -2 8 2 6232.88 6236.02 139.27 o 0 8 2 2217.43 2384.96 105.19 o 2 8 2 6753.94 6525.46 145.28 o 4 8 2 11921.67 12675.13 276.01 o 6 8 2 3843.24 3641.86 139.36 o 8 8 2 235.41 201.68 51.23 o 10 8 2 8651.71 8764.43 241.86 o -9 9 2 72.68 28.17 34.15 o -7 9 2 1276.99 1361.11 96.26 o -5 9 2 71.24 61.04 44.27 o -3 9 2 489.60 515.68 62.61 o -1 9 2 130.84 117.65 40.25 o 1 9 2 485.54 487.80 62.61 o 3 9 2 1.26 -8.05 28.46 o 5 9 2 595.20 579.64 76.47 o 7 9 2 11.50 15.48 36.67 o -4 10 2 2573.50 2800.94 181.12 o -2 10 2 2148.01 2231.17 116.58 o 0 10 2 44.94 88.55 45.54 o 2 10 2 1054.28 1357.80 99.49 o -21 1 3 6190.38 6247.42 252.86 o -19 1 3 7.74 -36.67 36.67 o -17 1 3 3393.94 3484.85 115.84 o -15 1 3 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