#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/66/2216633.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_2216633_Fobs loop_ _publ_author_name 'Zhang, Zhi-Hui' 'Li, Cheng-Peng' 'Tian, Yi-Ling' 'Guo, Ya-Mei' _publ_section_title ; Bis(2,5-di-4-pyridyl-1,3,4-oxadiazole)silver(I) nitrate monohydrate ; _journal_coeditor_code LH2554 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m3044 _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 92.664 _cell_angle_gamma 90.000 _cell_length_a 7.3200 _cell_length_b 13.2809 _cell_length_c 25.0019 _exptl_crystal_F_000 1280.00 _reflns_d_resolution_high 0.8406 _[local]_cod_data_source_file lh2554Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1E in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 376.80 _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 131909.86 121594.40 1666.45 o 4 0 0 6403.29 6346.11 92.34 o 6 0 0 815.95 833.48 41.23 o 8 0 0 48.07 42.57 27.67 o 1 1 0 415.32 589.76 10.86 o 2 1 0 24660.60 25297.69 347.07 o 3 1 0 147.78 156.54 8.69 o 4 1 0 5.06 -7.00 9.05 o 5 1 0 74.75 71.07 8.06 o 6 1 0 3.81 -16.75 12.51 o 7 1 0 42.87 51.61 16.36 o 8 1 0 26.21 7.08 18.60 o 0 2 0 30076.76 28488.78 448.77 o 1 2 0 14.80 3.71 3.41 o 2 2 0 11350.39 11598.48 162.36 o 3 2 0 54.29 37.78 8.86 o 4 2 0 7897.24 7709.00 112.72 o 5 2 0 16.10 9.72 16.95 o 6 2 0 1703.50 1737.20 41.30 o 7 2 0 59.99 82.93 19.00 o 8 2 0 477.76 470.20 27.37 o 1 3 0 982.75 1024.38 13.31 o 2 3 0 5586.63 5554.00 81.73 o 3 3 0 44.93 34.42 21.76 o 4 3 0 20.80 50.24 16.05 o 5 3 0 77.22 70.13 11.98 o 6 3 0 121.59 133.44 24.31 o 7 3 0 54.57 54.53 18.71 o 8 3 0 216.78 163.80 23.82 o 0 4 0 39015.02 36300.28 496.93 o 1 4 0 552.48 476.86 10.41 o 2 4 0 14987.13 13945.15 138.01 o 3 4 0 2.90 4.34 8.01 o 4 4 0 3482.47 3399.69 57.30 o 5 4 0 51.89 14.97 11.23 o 6 4 0 1097.75 1059.48 24.03 o 7 4 0 57.37 47.24 19.27 o 8 4 0 134.38 126.60 26.38 o 1 5 0 278.77 318.70 8.26 o 2 5 0 392.76 410.16 17.54 o 3 5 0 7.59 24.02 11.61 o 4 5 0 446.58 449.21 20.35 o 5 5 0 8.31 13.45 12.36 o 6 5 0 478.24 499.41 23.88 o 7 5 0 0.07 4.75 18.13 o 8 5 0 117.50 75.67 21.91 o 0 6 0 10697.57 9755.15 140.04 o 1 6 0 40.18 18.73 4.73 o 2 6 0 20626.40 19609.32 193.94 o 3 6 0 749.37 747.39 18.26 o 4 6 0 4511.11 4458.51 74.71 o 5 6 0 150.99 152.62 28.00 o 6 6 0 781.36 783.96 25.52 o 7 6 0 29.75 14.77 31.56 o 8 6 0 64.45 43.53 26.88 o 1 7 0 84.57 108.20 6.75 o 2 7 0 340.12 371.25 15.09 o 3 7 0 9.17 -1.59 6.69 o 4 7 0 5.09 -7.83 16.12 o 5 7 0 77.38 97.73 24.98 o 6 7 0 111.10 133.45 14.58 o 7 7 0 3.95 -4.30 33.84 o 0 8 0 7826.45 7571.93 113.20 o 1 8 0 1339.73 1425.46 31.35 o 2 8 0 9320.23 8938.23 93.64 o 3 8 0 12.56 -3.08 8.64 o 4 8 0 1424.75 1390.74 71.72 o 5 8 0 132.44 144.63 18.93 o 6 8 0 311.51 361.92 38.34 o 7 8 0 21.81 12.40 22.98 o 1 9 0 558.28 527.21 13.89 o 2 9 0 101.27 118.81 12.82 o 3 9 0 0.09 -16.25 10.84 o 4 9 0 0.52 6.74 16.31 o 5 9 0 137.13 157.81 20.55 o 6 9 0 174.82 148.37 17.09 o 7 9 0 81.53 85.86 29.35 o 0 10 0 454.86 445.08 19.20 o 1 10 0 19.60 3.56 8.27 o 2 10 0 1430.20 1463.47 24.22 o 3 10 0 90.23 102.39 14.58 o 4 10 0 154.45 141.61 16.11 o 5 10 0 0.24 12.11 18.71 o 6 10 0 158.68 151.19 40.51 o 1 11 0 18.50 18.86 9.48 o 2 11 0 1162.52 1137.70 22.57 o 3 11 0 27.25 27.71 11.46 o 4 11 0 688.39 658.83 44.91 o 5 11 0 15.30 36.03 20.94 o 6 11 0 64.90 96.32 25.57 o 0 12 0 2702.93 2726.78 54.71 o 1 12 0 556.05 536.98 24.97 o 2 12 0 2953.59 3002.45 87.03 o 3 12 0 248.13 262.95 26.21 o 4 12 0 1578.93 1484.50 41.77 o 5 12 0 227.23 255.33 26.28 o 1 13 0 15.98 12.40 11.95 o 2 13 0 279.30 223.95 18.69 o 3 13 0 61.39 60.99 17.92 o 4 13 0 393.92 368.13 23.20 o 0 14 0 535.29 507.35 26.09 o 1 14 0 471.91 433.95 17.70 o 2 14 0 1064.37 1080.72 30.79 o 3 14 0 236.35 239.85 21.42 o 4 14 0 1158.84 1106.40 68.83 o 1 15 0 25.73 14.11 13.80 o 2 15 0 25.24 0.76 17.13 o -7 0 1 99.21 96.97 28.20 o -5 0 1 132.04 88.77 16.38 o -3 0 1 15.31 12.07 5.32 o -1 0 1 1288.42 1553.21 34.92 o 1 0 1 1.39 -5.64 3.76 o 3 0 1 1444.58 1328.93 38.07 o 5 0 1 260.34 287.68 21.76 o 7 0 1 21.21 -0.81 21.89 o -8 1 1 46.82 43.37 19.41 o -7 1 1 5.24 -3.50 16.42 o -6 1 1 363.35 312.43 18.33 o -5 1 1 0.03 6.27 7.05 o -4 1 1 11604.02 11116.54 130.68 o -3 1 1 26.02 26.16 4.21 o -2 1 1 34.90 53.69 7.92 o -1 1 1 6.70 8.02 5.71 o 0 1 1 10230.02 9863.04 262.29 o 1 1 1 175.64 194.05 6.04 o 2 1 1 3303.31 3391.80 50.45 o 3 1 1 0.79 -5.96 3.98 o 4 1 1 9516.33 9141.93 109.00 o 5 1 1 1.72 2.18 7.70 o 6 1 1 2640.64 2613.03 88.24 o 7 1 1 0.05 16.36 15.61 o 8 1 1 103.65 107.35 20.69 o -8 2 1 23.17 22.08 19.07 o -7 2 1 28.35 33.37 36.33 o -6 2 1 233.53 244.31 18.61 o -5 2 1 99.82 86.92 10.86 o -4 2 1 657.21 701.10 31.70 o -3 2 1 43.03 53.03 7.39 o -2 2 1 63.03 88.37 6.78 o -1 2 1 95.37 117.40 3.78 o 0 2 1 7657.52 7407.47 73.10 o 1 2 1 804.84 907.01 11.11 o 2 2 1 1276.55 1238.04 24.51 o 3 2 1 468.11 431.14 21.69 o 4 2 1 0.63 -1.50 7.74 o 5 2 1 135.14 142.30 11.95 o 6 2 1 264.26 271.00 19.79 o 7 2 1 34.07 38.06 16.29 o 8 2 1 9.48 18.14 31.16 o -8 3 1 5.29 14.26 21.49 o -7 3 1 21.47 34.63 17.95 o -6 3 1 187.15 132.77 15.90 o -5 3 1 17.65 -1.86 10.83 o -4 3 1 814.69 719.05 19.46 o -3 3 1 12.40 22.19 12.96 o -2 3 1 5613.63 5684.76 87.27 o -1 3 1 1711.80 1757.49 20.22 o 0 3 1 15961.65 15159.85 148.60 o 1 3 1 698.66 818.92 11.62 o 2 3 1 6150.41 6260.48 72.56 o 3 3 1 45.49 43.74 8.64 o 4 3 1 5391.38 5065.95 78.13 o 5 3 1 0.23 8.45 11.62 o 6 3 1 118.16 128.71 17.93 o 7 3 1 3.43 2.78 16.16 o 8 3 1 94.74 85.86 22.38 o -8 4 1 193.16 193.96 25.26 o -7 4 1 142.84 119.65 19.83 o -6 4 1 76.75 102.77 14.81 o -5 4 1 9.39 8.89 11.10 o -4 4 1 505.91 490.97 60.30 o -3 4 1 44.40 21.19 13.16 o -2 4 1 1411.13 1509.57 18.89 o -1 4 1 0.07 -1.79 4.59 o 0 4 1 1309.43 1277.78 22.49 o 1 4 1 33.27 35.30 4.55 o 2 4 1 7.57 27.72 6.82 o 3 4 1 645.95 645.23 18.39 o 4 4 1 1761.88 1874.77 37.04 o 5 4 1 307.66 309.11 16.78 o 6 4 1 383.49 448.30 43.11 o 7 4 1 13.04 -6.52 16.29 o 8 4 1 225.67 212.34 38.54 o -8 5 1 48.60 62.22 25.49 o -7 5 1 4.70 15.17 19.46 o -6 5 1 91.99 101.39 17.55 o -5 5 1 9.16 32.60 20.75 o -4 5 1 1902.28 2007.02 39.87 o -3 5 1 415.64 396.20 10.61 o -2 5 1 20724.51 20160.19 198.31 o -1 5 1 3810.18 3826.58 48.71 o 0 5 1 18739.11 17384.86 171.03 o 1 5 1 217.30 297.78 7.59 o 2 5 1 13571.21 13275.47 132.50 o 3 5 1 0.75 0.99 6.12 o 4 5 1 6365.65 6437.63 100.93 o 5 5 1 63.92 41.31 10.46 o 6 5 1 1390.52 1391.34 34.51 o 7 5 1 22.22 12.38 19.74 o 8 5 1 58.29 27.65 23.36 o -8 6 1 61.79 68.66 40.43 o -7 6 1 67.42 -2.01 31.70 o -6 6 1 10.25 28.38 15.60 o -5 6 1 190.79 218.49 17.91 o -4 6 1 82.76 82.28 17.46 o -3 6 1 84.47 103.50 7.17 o -2 6 1 112.60 95.41 10.39 o -1 6 1 284.49 295.18 7.34 o 0 6 1 11216.11 12111.51 121.57 o 1 6 1 2378.92 2532.17 30.14 o 2 6 1 1190.85 1366.22 19.59 o 3 6 1 270.06 308.88 9.45 o 4 6 1 2.38 -3.93 20.95 o 5 6 1 107.79 109.57 20.88 o 6 6 1 182.75 175.11 21.76 o 7 6 1 10.28 -36.40 37.07 o 8 6 1 2.99 -17.52 24.00 o -7 7 1 50.63 30.89 35.32 o -6 7 1 1245.51 1336.72 47.61 o -5 7 1 217.38 212.08 19.03 o -4 7 1 5126.81 5067.39 84.55 o -3 7 1 782.59 757.49 19.51 o -2 7 1 16299.59 15999.26 143.58 o -1 7 1 1602.21 1548.84 30.06 o 0 7 1 7488.44 6877.96 96.27 o 1 7 1 278.70 285.77 9.49 o 2 7 1 15669.08 15653.74 157.10 o 3 7 1 317.65 356.46 12.43 o 4 7 1 6332.29 6109.37 98.75 o 5 7 1 185.59 156.42 21.89 o 6 7 1 1533.47 1463.15 38.91 o 7 7 1 59.67 81.12 36.26 o -7 8 1 20.22 26.89 20.41 o -6 8 1 105.58 150.56 30.22 o -5 8 1 0.71 11.58 16.21 o -4 8 1 1370.78 1378.33 36.50 o -3 8 1 75.44 89.88 15.79 o -2 8 1 2041.73 2189.90 26.93 o -1 8 1 132.11 172.09 10.87 o 0 8 1 1400.53 1426.56 21.34 o 1 8 1 714.90 737.34 15.23 o 2 8 1 5.25 15.67 14.60 o 3 8 1 103.67 103.27 11.95 o 4 8 1 514.62 528.41 24.40 o 5 8 1 79.55 82.04 17.70 o 6 8 1 197.61 229.21 23.89 o 7 8 1 21.13 26.76 20.23 o -7 9 1 5.32 -11.42 21.78 o -6 9 1 1.54 11.12 19.58 o -5 9 1 15.73 25.74 17.92 o -4 9 1 152.40 148.20 29.21 o -3 9 1 292.46 264.78 15.14 o -2 9 1 4589.78 4606.21 53.23 o -1 9 1 443.36 396.12 19.23 o 0 9 1 4071.36 4043.34 47.34 o 1 9 1 471.93 497.77 24.33 o 2 9 1 6112.62 6272.14 69.35 o 3 9 1 90.00 84.80 11.24 o 4 9 1 2217.56 2169.85 48.89 o 5 9 1 487.77 500.74 26.53 o 6 9 1 722.43 687.23 37.07 o 7 9 1 150.01 129.73 25.67 o -6 10 1 310.88 324.09 47.54 o -5 10 1 36.41 13.71 19.99 o -4 10 1 18.26 12.27 12.89 o -3 10 1 74.75 77.33 18.67 o -2 10 1 221.88 202.58 11.87 o -1 10 1 79.48 77.68 9.28 o 0 10 1 298.52 329.67 12.39 o 1 10 1 908.06 885.47 18.56 o 2 10 1 3051.76 3029.86 39.28 o 3 10 1 577.16 587.97 40.68 o 4 10 1 810.57 851.40 25.46 o 5 10 1 72.05 69.01 36.93 o 6 10 1 54.09 43.02 21.91 o -6 11 1 673.34 725.92 61.38 o -5 11 1 507.67 484.72 30.09 o -4 11 1 3279.79 3092.81 121.98 o -3 11 1 960.25 926.63 26.29 o -2 11 1 4884.99 4885.48 58.07 o -1 11 1 1324.10 1311.34 23.51 o 0 11 1 3576.58 3429.71 43.72 o 1 11 1 608.90 626.45 16.78 o 2 11 1 3803.11 3895.43 63.91 o 3 11 1 533.03 537.52 20.03 o 4 11 1 1207.40 1200.19 30.36 o 5 11 1 1.31 -0.08 13.05 o 6 11 1 228.79 243.32 27.92 o -5 12 1 4.24 15.58 21.91 o -4 12 1 199.58 173.86 19.17 o -3 12 1 35.89 57.62 14.86 o -2 12 1 70.02 58.93 19.30 o -1 12 1 1.06 -10.25 9.94 o 0 12 1 73.80 96.56 13.41 o 1 12 1 223.46 200.98 13.75 o 2 12 1 72.82 53.85 14.15 o 3 12 1 189.73 180.34 16.97 o 4 12 1 5.90 12.45 13.96 o 5 12 1 196.98 187.76 26.34 o -4 13 1 148.22 167.45 17.44 o -3 13 1 99.47 107.52 23.00 o -2 13 1 1234.86 1264.35 31.35 o -1 13 1 261.62 304.75 15.05 o 0 13 1 3162.20 3160.44 43.42 o 1 13 1 1370.49 1258.07 25.33 o 2 13 1 2178.88 2204.75 108.33 o 3 13 1 189.46 208.99 17.85 o 4 13 1 438.22 471.44 30.07 o -4 14 1 3.61 -5.96 19.53 o -3 14 1 8.17 30.12 17.83 o -2 14 1 0.61 -0.48 15.69 o -1 14 1 22.59 5.44 13.01 o 0 14 1 2.11 -3.66 12.16 o 1 14 1 48.14 41.40 12.79 o 2 14 1 111.81 88.82 18.03 o 3 14 1 232.12 231.18 30.25 o 4 14 1 4.59 -16.39 18.70 o -2 15 1 686.23 685.65 39.50 o -1 15 1 399.65 423.38 23.30 o 0 15 1 1542.09 1547.57 31.48 o 1 15 1 728.68 771.58 30.41 o 2 15 1 786.67 791.53 35.18 o -8 0 2 847.04 848.79 49.29 o -6 0 2 849.55 705.90 33.98 o -4 0 2 16649.49 16636.84 231.58 o -2 0 2 39712.14 39700.13 544.98 o 2 0 2 80616.10 75625.68 1035.62 o 4 0 2 3479.11 3407.96 53.20 o 6 0 2 30.24 36.13 20.28 o 8 0 2 61.96 62.45 28.47 o -8 1 2 58.78 75.11 23.39 o -7 1 2 121.77 175.57 21.04 o -6 1 2 46.90 63.83 13.48 o -5 1 2 140.16 123.69 15.92 o -4 1 2 5116.91 5265.03 54.88 o -3 1 2 3.55 12.22 3.94 o -2 1 2 192.25 215.46 9.54 o -1 1 2 275.75 309.96 6.03 o 0 1 2 337.95 270.21 5.55 o 1 1 2 424.46 383.07 9.57 o 2 1 2 11913.10 12078.66 135.31 o 3 1 2 1659.44 1602.64 21.62 o 4 1 2 0.21 -0.85 5.26 o 5 1 2 186.12 239.05 10.86 o 6 1 2 550.66 656.50 47.95 o 7 1 2 23.36 8.36 16.00 o 8 1 2 2.73 -8.21 20.67 o -8 2 2 26.12 46.72 23.04 o -7 2 2 1.45 4.32 18.66 o -6 2 2 1022.74 967.83 28.42 o -5 2 2 24.64 42.05 8.95 o -4 2 2 1424.52 1331.43 21.98 o -3 2 2 4.52 -0.11 6.51 o -2 2 2 14.65 19.99 5.71 o -1 2 2 2158.13 2409.17 20.91 o 0 2 2 32085.24 30859.04 301.04 o 1 2 2 48.32 99.72 6.11 o 2 2 2 16134.33 16083.25 179.40 o 3 2 2 24.24 13.93 4.53 o 4 2 2 9676.24 9408.40 136.00 o 5 2 2 1.96 9.91 9.52 o 6 2 2 1689.19 1679.66 39.97 o 7 2 2 8.31 17.09 16.51 o 8 2 2 26.22 -4.98 19.60 o -8 3 2 0.04 7.18 23.49 o -7 3 2 53.70 60.50 19.87 o -6 3 2 362.85 368.48 46.94 o -5 3 2 48.00 41.26 9.47 o -4 3 2 8.35 3.12 9.36 o -3 3 2 2.10 8.96 6.89 o -2 3 2 52.78 82.96 9.08 o -1 3 2 54.07 49.14 4.52 o 0 3 2 23574.51 23839.84 231.69 o 1 3 2 1458.90 1417.29 17.31 o 2 3 2 3728.69 3480.71 42.39 o 3 3 2 687.37 683.05 14.05 o 4 3 2 60.33 58.16 9.05 o 5 3 2 316.65 346.51 16.09 o 6 3 2 455.23 478.37 22.84 o 7 3 2 109.39 132.04 33.04 o 8 3 2 344.75 290.55 26.75 o -8 4 2 291.73 296.52 26.66 o -7 4 2 2.17 5.53 17.22 o -6 4 2 1342.75 1277.82 27.21 o -5 4 2 97.37 116.16 30.96 o -4 4 2 6004.78 5928.93 91.10 o -3 4 2 664.34 670.85 22.03 o -2 4 2 15599.35 14819.17 199.04 o -1 4 2 2394.62 2527.55 22.80 o 0 4 2 11562.66 11163.05 99.41 o 1 4 2 456.06 560.62 12.33 o 2 4 2 4081.80 4002.01 43.08 o 3 4 2 55.71 43.82 5.69 o 4 4 2 350.20 315.80 14.60 o 5 4 2 1.28 -0.66 10.28 o 6 4 2 11.64 20.89 21.09 o 7 4 2 0.32 -8.88 22.43 o 8 4 2 5.67 4.73 20.19 o -8 5 2 277.92 300.17 40.69 o -7 5 2 10.89 1.20 26.39 o -6 5 2 12.27 8.20 16.99 o -5 5 2 234.09 253.88 18.09 o -4 5 2 1.93 9.50 11.10 o -3 5 2 1.83 -0.63 6.91 o -2 5 2 278.15 341.42 8.98 o -1 5 2 422.71 410.16 7.96 o 0 5 2 8275.51 8214.66 74.60 o 1 5 2 116.56 108.69 12.93 o 2 5 2 4894.46 4910.82 52.60 o 3 5 2 114.02 112.28 7.56 o 4 5 2 2.19 4.00 8.24 o 5 5 2 289.18 307.04 18.21 o 6 5 2 56.99 35.80 17.14 o 7 5 2 142.27 96.01 21.67 o 8 5 2 2.94 11.30 23.45 o -8 6 2 138.80 89.18 38.68 o -7 6 2 13.32 4.03 19.90 o -6 6 2 1473.45 1484.63 39.11 o -5 6 2 91.62 86.86 15.39 o -4 6 2 2613.29 2532.33 48.67 o -3 6 2 193.48 171.03 8.51 o -2 6 2 17593.78 17084.25 152.18 o -1 6 2 6424.16 6469.03 60.43 o 0 6 2 36628.00 37773.03 367.19 o 1 6 2 1218.73 1327.46 18.78 o 2 6 2 17276.89 17980.29 178.61 o 3 6 2 139.20 160.24 8.14 o 4 6 2 3551.41 3556.54 153.04 o 5 6 2 33.88 62.81 14.23 o 6 6 2 928.40 942.41 31.88 o 7 6 2 6.00 30.35 31.96 o -7 7 2 14.64 57.35 36.13 o -6 7 2 0.37 -15.14 35.59 o -5 7 2 117.73 162.17 18.29 o -4 7 2 585.79 609.13 58.62 o -3 7 2 933.21 972.74 22.14 o -2 7 2 6024.20 6738.87 58.12 o -1 7 2 2577.50 2800.36 29.61 o 0 7 2 1359.95 1694.17 23.14 o 1 7 2 109.01 122.06 7.35 o 2 7 2 2088.14 2185.04 37.04 o 3 7 2 27.37 29.33 8.68 o 4 7 2 54.72 14.72 14.64 o 5 7 2 384.81 394.14 21.91 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