#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2215081.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_2215081_Fobs loop_ _publ_author_name 'Xiao, Jun-Ping' 'Zhou, Qing-Xiang' 'Tu, Jia-Hongwen' _publ_section_title ; Bis[\m-1-(4-pyridylmethyl)-1H-imidazole]disilver(I) dinitrate ; _journal_coeditor_code ER2033 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2371 _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 92.915 _cell_angle_gamma 90.000 _cell_length_a 5.4170 _cell_length_b 13.0197 _cell_length_c 15.6484 _exptl_crystal_F_000 648.00 _reflns_d_resolution_high 0.8256 _[local]_cod_data_source_file er2033Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' BB in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 224.31 _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 3167.84 2958.47 50.11 o 4 0 0 2322.96 2252.13 65.96 o 6 0 0 1067.86 1087.85 45.65 o 1 1 0 3352.61 3385.99 45.70 o 2 1 0 13350.80 12716.64 171.72 o 4 1 0 4838.76 4659.10 85.39 o 5 1 0 441.53 447.90 17.49 o 6 1 0 23.06 24.25 6.94 o 0 2 0 21869.95 28210.23 557.74 o 1 2 0 442.78 433.99 12.85 o 2 2 0 1564.55 1475.83 19.38 o 3 2 0 5181.58 5134.89 70.56 o 4 2 0 906.08 856.66 29.07 o 5 2 0 122.68 149.40 13.08 o 6 2 0 387.58 458.21 37.92 o 1 3 0 8225.83 8297.24 115.80 o 2 3 0 2000.00 1941.56 25.19 o 3 3 0 0.80 8.66 2.78 o 4 3 0 463.36 436.53 22.17 o 5 3 0 710.57 747.05 24.05 o 6 3 0 0.37 4.51 5.07 o 0 4 0 6500.88 8835.06 284.89 o 1 4 0 3752.89 4022.55 80.43 o 2 4 0 101.45 133.02 12.11 o 3 4 0 2588.06 2406.48 38.46 o 4 4 0 5.60 13.90 3.71 o 5 4 0 121.69 133.29 11.88 o 6 4 0 91.11 86.29 10.05 o 1 5 0 4117.18 4093.42 56.02 o 2 5 0 125.93 92.71 4.69 o 3 5 0 29.72 49.12 4.84 o 4 5 0 112.74 115.13 7.93 o 5 5 0 1108.68 1125.01 31.35 o 6 5 0 0.67 6.73 6.31 o 0 6 0 5039.71 6161.78 82.98 o 1 6 0 577.25 625.45 15.17 o 2 6 0 2617.89 2694.68 36.04 o 3 6 0 1854.55 1774.43 31.75 o 4 6 0 665.84 642.13 17.03 o 5 6 0 28.65 33.34 7.35 o 6 6 0 203.98 197.57 15.14 o 1 7 0 467.26 420.31 13.68 o 2 7 0 5456.56 5658.51 61.37 o 3 7 0 245.77 285.55 12.62 o 4 7 0 858.44 830.41 20.55 o 5 7 0 71.26 94.24 10.28 o 0 8 0 4827.71 6168.23 108.39 o 1 8 0 35.02 51.43 9.22 o 2 8 0 2384.96 2394.59 34.56 o 3 8 0 155.28 159.07 8.90 o 4 8 0 440.69 467.16 15.35 o 5 8 0 24.35 29.15 7.57 o 1 9 0 728.25 818.08 16.86 o 2 9 0 1686.26 1684.53 30.16 o 3 9 0 104.06 117.06 8.92 o 4 9 0 751.40 749.89 20.64 o 5 9 0 29.98 19.75 10.06 o 0 10 0 3932.26 4891.13 91.07 o 1 10 0 1916.48 2092.15 33.00 o 2 10 0 925.56 917.98 18.89 o 3 10 0 913.37 881.09 22.64 o 4 10 0 157.92 177.33 10.84 o 5 10 0 2.95 3.56 6.01 o 1 11 0 1278.57 1397.55 25.51 o 2 11 0 61.50 57.16 5.92 o 3 11 0 1.61 3.48 4.31 o 4 11 0 60.29 67.61 8.10 o 0 12 0 0.63 -2.41 16.47 o 1 12 0 463.13 488.78 14.28 o 2 12 0 50.03 56.86 6.41 o 3 12 0 1070.03 1035.65 27.02 o 4 12 0 29.27 41.15 7.39 o 1 13 0 704.08 770.06 19.02 o 2 13 0 379.89 410.01 16.40 o 3 13 0 1.69 4.99 5.30 o 0 14 0 1502.74 1705.48 105.46 o 1 14 0 38.98 25.77 5.83 o 2 14 0 48.60 35.64 7.36 o 3 14 0 181.75 162.09 12.07 o 1 15 0 23.30 12.74 5.36 o 2 15 0 384.86 395.48 21.54 o -5 0 1 1081.14 1075.13 41.20 o -3 0 1 45.30 23.78 3.48 o -1 0 1 50314.24 44850.32 706.63 o 1 0 1 21579.85 22271.12 505.76 o 3 0 1 916.48 966.92 31.07 o 5 0 1 387.24 391.94 23.59 o -6 1 1 196.73 214.09 30.76 o -5 1 1 199.77 214.35 12.07 o -4 1 1 292.40 313.52 13.13 o -3 1 1 6572.61 6555.38 76.73 o -2 1 1 1258.35 1207.37 16.29 o -1 1 1 4998.88 5313.25 95.00 o 1 1 1 13.67 27.22 1.85 o 2 1 1 300.70 314.07 9.61 o 3 1 1 7984.22 7746.00 131.57 o 4 1 1 147.52 160.68 10.10 o 5 1 1 499.20 520.18 19.22 o 6 1 1 182.99 206.09 14.11 o -6 2 1 0.42 4.01 5.28 o -5 2 1 339.71 351.67 15.20 o -4 2 1 2817.15 2759.90 54.92 o -3 2 1 948.41 1005.29 15.39 o -2 2 1 6148.46 6073.80 70.34 o -1 2 1 1335.13 1271.79 24.02 o 0 2 1 462.76 582.38 11.09 o 1 2 1 315.19 350.96 24.26 o 2 2 1 10080.03 9982.14 132.21 o 3 2 1 103.62 142.78 11.33 o 4 2 1 1281.41 1222.48 38.98 o 5 2 1 167.67 190.89 20.53 o 6 2 1 84.21 86.57 9.96 o -6 3 1 232.05 254.64 14.56 o -5 3 1 49.71 68.84 7.99 o -4 3 1 138.55 160.79 8.06 o -3 3 1 1072.05 1071.47 16.43 o -2 3 1 5514.89 5262.43 80.38 o -1 3 1 223.59 236.11 7.63 o 0 3 1 12325.00 14588.31 226.03 o 1 3 1 70.44 66.07 2.47 o 2 3 1 354.62 331.04 6.53 o 3 3 1 116.97 122.74 7.41 o 4 3 1 1848.45 1763.34 39.59 o 5 3 1 298.48 317.36 15.21 o 6 3 1 285.20 302.30 16.15 o -6 4 1 3.19 -2.16 4.64 o -5 4 1 34.16 48.80 8.76 o -4 4 1 1599.66 1571.59 29.05 o -3 4 1 182.29 194.93 9.62 o -2 4 1 7459.37 7407.56 86.29 o -1 4 1 1897.93 2132.85 24.34 o 0 4 1 192.91 203.15 4.71 o 1 4 1 171.10 216.48 5.05 o 2 4 1 17631.86 17170.71 193.49 o 3 4 1 207.82 212.92 8.09 o 4 4 1 1323.92 1160.84 29.79 o 5 4 1 0.02 4.92 4.63 o 6 4 1 79.63 86.14 10.14 o -6 5 1 381.40 408.24 19.15 o -5 5 1 279.13 277.94 14.33 o -4 5 1 74.71 82.26 6.53 o -3 5 1 198.12 182.53 8.14 o -2 5 1 3093.28 2929.75 37.82 o -1 5 1 1563.08 1792.30 32.58 o 0 5 1 11368.66 13447.56 238.08 o 1 5 1 2549.67 2667.98 27.18 o 2 5 1 37.12 39.83 3.05 o 3 5 1 1040.97 971.05 20.12 o 4 5 1 1449.31 1465.97 28.21 o 5 5 1 12.06 22.51 10.45 o 6 5 1 484.22 505.84 21.65 o -6 6 1 0.19 5.74 6.09 o -5 6 1 443.14 451.30 27.81 o -4 6 1 1139.92 1168.86 24.98 o -3 6 1 39.09 51.37 6.88 o -2 6 1 2607.09 2508.53 29.73 o -1 6 1 10550.12 11566.63 176.58 o 0 6 1 598.41 753.75 16.99 o 1 6 1 6320.01 6927.56 73.10 o 2 6 1 10129.72 10335.06 120.40 o 3 6 1 240.35 235.30 10.65 o 4 6 1 339.22 343.35 12.40 o 5 6 1 1050.23 994.54 30.19 o 6 6 1 4.95 20.42 8.45 o -5 7 1 367.91 377.50 18.02 o -4 7 1 135.82 151.60 8.83 o -3 7 1 5171.58 5116.77 76.45 o -2 7 1 444.50 461.86 9.32 o -1 7 1 896.61 967.80 14.34 o 0 7 1 1021.18 1261.61 24.88 o 1 7 1 6391.39 6942.89 83.82 o 2 7 1 61.81 72.22 6.43 o 3 7 1 4328.13 4195.60 72.25 o 4 7 1 90.55 100.57 7.57 o 5 7 1 10.77 17.93 9.80 o -5 8 1 482.67 528.27 21.93 o -4 8 1 20.26 24.91 5.15 o -3 8 1 544.94 501.68 15.09 o -2 8 1 31.54 44.39 5.83 o -1 8 1 9047.74 9777.25 102.24 o 0 8 1 620.78 742.52 12.52 o 1 8 1 2828.40 2981.98 41.02 o 2 8 1 28.73 29.43 3.85 o 3 8 1 121.32 118.45 15.34 o 4 8 1 3.49 0.93 3.65 o 5 8 1 1065.95 1063.23 33.03 o -5 9 1 299.55 305.77 17.16 o -4 9 1 12.25 17.60 4.91 o -3 9 1 1910.14 1851.38 44.62 o -2 9 1 86.45 84.44 5.75 o -1 9 1 1065.99 1188.99 26.68 o 0 9 1 1689.34 2117.56 45.11 o 1 9 1 1754.94 1823.17 28.73 o 2 9 1 0.08 0.97 2.85 o 3 9 1 1911.02 1819.42 35.18 o 4 9 1 275.55 268.12 12.27 o 5 9 1 231.34 206.18 15.25 o -5 10 1 156.50 183.18 14.68 o -4 10 1 349.81 334.48 13.96 o -3 10 1 43.55 50.08 10.42 o -2 10 1 2011.33 2049.15 53.81 o -1 10 1 3213.48 3557.00 49.50 o 0 10 1 281.56 335.49 10.99 o 1 10 1 1459.58 1545.11 31.21 o 2 10 1 1163.66 1289.82 23.63 o 3 10 1 4.33 1.16 5.25 o 4 10 1 109.25 114.31 9.07 o 5 10 1 82.16 81.36 20.74 o -4 11 1 127.88 133.52 10.05 o -3 11 1 81.17 76.06 7.96 o -2 11 1 433.66 452.66 13.10 o -1 11 1 198.92 206.10 9.10 o 0 11 1 1393.31 1757.99 44.83 o 1 11 1 97.91 98.00 7.11 o 2 11 1 575.21 512.31 14.02 o 3 11 1 338.69 310.32 17.26 o 4 11 1 306.57 325.84 14.32 o -4 12 1 737.47 726.57 22.55 o -3 12 1 47.47 67.10 8.23 o -2 12 1 854.81 942.10 20.72 o -1 12 1 95.14 97.86 7.34 o 0 12 1 801.48 910.83 21.17 o 1 12 1 156.46 179.33 9.15 o 2 12 1 1083.03 1159.74 28.08 o 3 12 1 3.76 1.63 4.90 o 4 12 1 349.15 328.87 17.05 o -3 13 1 125.91 106.82 9.86 o -2 13 1 625.97 616.60 16.90 o -1 13 1 341.54 360.24 12.71 o 0 13 1 1077.60 1152.47 24.13 o 1 13 1 79.50 76.24 7.24 o 2 13 1 8.91 2.75 4.83 o 3 13 1 62.14 66.35 12.22 o -3 14 1 0.25 4.10 8.13 o -2 14 1 101.05 113.07 13.20 o -1 14 1 765.60 802.52 28.40 o 0 14 1 22.71 20.56 5.91 o 1 14 1 454.38 491.46 15.74 o 2 14 1 317.51 363.44 16.29 o -2 15 1 17.86 16.33 6.82 o -1 15 1 48.87 50.22 7.22 o 0 15 1 37.46 24.69 5.83 o 1 15 1 221.50 205.48 14.35 o -6 0 2 996.65 1067.09 44.48 o -4 0 2 41.58 31.99 8.58 o -2 0 2 12604.52 12087.74 192.35 o 0 0 2 23872.25 22592.91 350.33 o 2 0 2 116.77 90.49 8.09 o 4 0 2 3687.08 3536.38 96.56 o 6 0 2 270.49 303.25 22.96 o -6 1 2 231.91 243.25 15.84 o -5 1 2 110.02 115.34 10.11 o -4 1 2 4280.63 4028.46 74.38 o -3 1 2 18.47 22.91 3.80 o -2 1 2 7711.62 7592.93 86.86 o -1 1 2 7525.53 7349.49 123.13 o 0 1 2 2524.54 2958.04 86.50 o 1 1 2 198.02 225.24 4.61 o 2 1 2 26079.44 24402.19 315.64 o 3 1 2 9.72 10.75 2.38 o 4 1 2 771.01 711.80 34.73 o 5 1 2 234.61 227.65 12.61 o 6 1 2 296.32 332.16 19.19 o -6 2 2 365.44 387.17 17.95 o -5 2 2 472.18 458.93 17.42 o -4 2 2 8.60 1.56 4.48 o -3 2 2 3635.24 3554.24 44.17 o -2 2 2 11629.70 11247.92 127.31 o -1 2 2 1990.48 2156.01 26.40 o 0 2 2 11918.11 12741.31 126.93 o 1 2 2 6403.16 6570.04 75.22 o 2 2 2 1716.58 1773.06 27.44 o 3 2 2 2267.81 2070.79 32.79 o 4 2 2 2287.14 2239.25 47.56 o 5 2 2 44.72 39.19 7.12 o 6 2 2 114.20 120.39 15.88 o -6 3 2 45.38 57.52 8.85 o -5 3 2 334.04 304.22 14.24 o -4 3 2 1063.86 1128.12 22.50 o -3 3 2 164.69 149.01 7.24 o -2 3 2 1604.68 1634.17 22.11 o -1 3 2 7685.48 7783.74 132.00 o 0 3 2 13686.14 15285.95 152.38 o 1 3 2 4374.33 4411.28 59.67 o 2 3 2 1059.28 973.81 17.73 o 3 3 2 1101.19 1094.57 29.36 o 4 3 2 365.65 380.93 28.06 o 5 3 2 1398.23 1348.35 35.50 o 6 3 2 8.91 13.48 6.22 o -6 4 2 1.35 2.43 7.66 o -5 4 2 707.49 725.89 23.36 o -4 4 2 248.83 260.80 12.46 o -3 4 2 3540.76 3389.35 43.18 o -2 4 2 68.35 93.43 7.84 o -1 4 2 37.10 32.25 2.43 o 0 4 2 54.91 70.23 7.41 o 1 4 2 16694.98 16916.18 262.52 o 2 4 2 780.04 810.48 13.17 o 3 4 2 4333.72 4059.73 59.92 o 4 4 2 347.02 333.96 14.58 o 5 4 2 1.63 -1.68 8.72 o 6 4 2 1.28 2.15 5.28 o -6 5 2 0.03 6.78 7.55 o -5 5 2 31.85 53.35 14.92 o -4 5 2 60.45 45.64 8.41 o -3 5 2 215.32 201.45 6.63 o -2 5 2 791.32 763.08 11.82 o -1 5 2 9688.58 10274.05 153.90 o 0 5 2 462.24 552.67 14.68 o 1 5 2 2990.24 3091.63 34.80 o 2 5 2 853.99 748.95 13.01 o 3 5 2 297.06 299.03 14.67 o 4 5 2 464.68 450.62 17.60 o 5 5 2 987.19 947.17 39.41 o 6 5 2 7.70 10.21 6.04 o -6 6 2 133.53 134.35 17.70 o -5 6 2 362.39 391.96 17.25 o -4 6 2 199.08 218.49 13.93 o -3 6 2 2057.88 2041.81 29.53 o -2 6 2 1624.45 1662.99 21.53 o -1 6 2 1239.38 1457.78 19.14 o 0 6 2 9221.03 11029.54 112.95 o 1 6 2 10928.35 12027.45 157.84 o 2 6 2 79.20 80.03 4.56 o 3 6 2 1029.19 925.78 21.76 o 4 6 2 463.09 496.84 14.81 o 5 6 2 8.28 12.56 5.85 o -5 7 2 34.24 45.68 8.24 o -4 7 2 2786.21 2764.12 47.31 o -3 7 2 2.82 11.72 3.15 o -2 7 2 2242.64 2232.85 34.86 o -1 7 2 381.94 404.41 8.44 o 0 7 2 1099.25 1344.27 25.91 o 1 7 2 152.11 145.29 5.24 o 2 7 2 6408.49 6162.20 75.51 o 3 7 2 40.12 49.89 10.84 o 4 7 2 714.56 666.76 18.07 o 5 7 2 206.99 227.57 14.74 o -5 8 2 0.57 7.46 8.58 o -4 8 2 28.61 27.08 5.67 o -3 8 2 29.43 26.97 5.06 o -2 8 2 3591.75 3635.80 52.57 o -1 8 2 12.54 18.73 5.80 o 0 8 2 9394.31 10974.32 114.11 o 1 8 2 431.78 478.54 13.21 o 2 8 2 92.56 109.80 5.94 o 3 8 2 164.49 145.51 8.69 o 4 8 2 850.46 817.59 20.98 o 5 8 2 26.58 29.73 7.76 o -5 9 2 61.57 74.41 15.37 o -4 9 2 748.95 792.39 21.27 o -3 9 2 102.49 99.09 7.78 o -2 9 2 1666.19 1743.36 28.09 o -1 9 2 926.92 978.71 18.75 o 0 9 2 220.10 245.86 9.87 o 1 9 2 892.21 959.52 15.92 o 2 9 2 2213.72 2188.16 35.17 o 3 9 2 511.41 460.97 15.32 o 4 9 2 633.06 572.40 17.91 o 5 9 2 260.96 254.79 21.41 o -5 10 2 82.50 84.33 10.81 o -4 10 2 37.97 39.35 6.50 o -3 10 2 830.88 751.24 20.43 o -2 10 2 306.62 316.94 11.19 o -1 10 2 248.66 288.64 10.08 o 0 10 2 1426.81 1660.42 30.90 o 1 10 2 1175.27 1245.31 29.70 o 2 10 2 170.53 162.06 8.86 o 3 10 2 499.52 470.09 15.80 o 4 10 2 32.15 44.53 6.78 o -4 11 2 120.81 126.68 9.78 o -3 11 2 54.07 40.87 10.26 o -2 11 2 28.09 29.97 4.94 o -1 11 2 720.49 780.74 17.79 o 0 11 2 144.79 164.62 8.38 o 1 11 2 1778.44 1852.14 31.05 o 2 11 2 661.57 621.70 18.77 o 3 11 2 251.79 223.64 14.07 o 4 11 2 38.93 39.61 7.07 o -4 12 2 49.02 46.26 11.70 o -3 12 2 952.07 935.14 25.22 o -2 12 2 23.53 26.73 6.57 o -1 12 2 106.43 114.89 9.28 o 0 12 2 7.23 11.30 4.39 o 1 12 2 1731.34 1721.08 30.35 o 2 12 2 1.22 2.71 4.64 o 3 12 2 591.24 599.64 26.36 o 4 12 2 29.89 24.08 6.65 o -3 13 2 203.98 181.74 16.07 o -2 13 2 370.55 359.06 13.13 o -1 13 2 1411.23 1414.78 27.57 o 0 13 2 10.30 12.32 4.98 o 1 13 2 201.53 223.05 10.46 o 2 13 2 200.62 225.56 12.93 o 3 13 2 142.73 112.82 11.99 o -2 14 2 598.43 614.33 17.78 o -1 14 2 0.60 -4.03 4.38 o 0 14 2 787.03 862.33 20.97 o 1 14 2 252.07 247.41 11.76 o 2 14 2 71.94 65.19 8.83 o -1 15 2 1.16 1.54 4.50 o 0 15 2 135.21 153.58 10.11 o 1 15 2 46.00 36.03 7.74 o -5 0 3 437.86 395.31 22.38 o -3 0 3 1906.88 1958.90 37.27 o -1 0 3 8447.36 8438.64 188.22 o 1 0 3 23.14 16.42 1.83 o 3 0 3 1304.16 1279.04 41.65 o 5 0 3 1680.70 1668.96 57.83 o -6 1 3 15.52 20.24 6.48 o -5 1 3 548.67 628.05 20.48 o -4 1 3 1.44 -0.04 2.90 o -3 1 3 1548.28 1371.45 19.80 o -2 1 3 6639.51 6674.73 76.95 o -1 1 3 10617.02 11155.25 124.23 o 0 1 3 1147.68 1148.22 24.24 o 1 1 3 18077.57 18380.99 182.15 o 2 1 3 1347.23 1414.78 22.50 o 3 1 3 2660.34 2493.31 37.81 o 4 1 3 505.43 452.65 16.70 o 5 1 3 0.11 4.29 4.96 o 6 1 3 54.75 55.46 8.80 o -6 2 3 64.72 77.15 13.12 o -5 2 3 527.36 545.61 18.94 o -4 2 3 1540.89 1512.08 27.27 o -3 2 3 446.18 442.61 10.83 o -2 2 3 7.08 20.66 2.08 o -1 2 3 23417.65 23277.71 325.74 o 0 2 3 9315.91 9889.14 90.15 o 1 2 3 11840.90 11636.82 128.25 o 2 2 3 7057.71 6870.21 93.03 o 3 2 3 281.55 251.56 7.94 o 4 2 3 69.19 53.66 6.97 o 5 2 3 559.79 569.17 21.19 o 6 2 3 201.08 239.33 20.29 o -6 3 3 425.33 373.52 25.16 o -5 3 3 118.52 118.62 9.50 o -4 3 3 13.09 7.00 4.10 o -3 3 3 596.86 610.35 11.43 o -2 3 3 10581.65 9947.92 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