#------------------------------------------------------------------------------ #$Date: 2010-03-05 20:15:21 +0200 (Fri, 05 Mar 2010) $ #$Revision: 1024 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2225013.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_2225013_Fobs loop_ _publ_author_name 'Li, Shi-Jie' 'Wang, Hao' 'Song, Wen-Dong' 'Hu, Shi-Wei' 'Qin, Pei-Wen' _publ_section_title ; Poly[(\m~4~-tetrazole-1-acetato-\k^4^N^3^:N^4^:O:O')silver(I)] ; _journal_coeditor_code HY2270 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m160 _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 109.400 _cell_angle_beta 98.870 _cell_angle_gamma 104.850 _cell_length_a 5.1584 _cell_length_b 7.7805 _cell_length_c 7.8711 _exptl_crystal_F_000 224.00 _reflns_d_resolution_high 0.7702 _[local]_cod_data_source_file hy2270Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1 in P-1 New: P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 103.15 _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 1072.35 1072.80 82.35 o 2 0 0 36.82 35.72 4.68 o 3 0 0 719.97 716.94 42.06 o 4 0 0 1297.57 1486.99 90.75 o 5 0 0 224.61 216.40 18.65 o 6 0 0 48.04 42.60 10.24 o -6 1 0 45.30 56.69 13.08 o -5 1 0 46.92 83.44 11.37 o -4 1 0 376.32 371.71 28.68 o -3 1 0 1444.63 1452.88 88.39 o -2 1 0 1830.27 1779.05 98.64 o -1 1 0 33.29 41.57 3.60 o 1 1 0 855.29 794.52 42.04 o 2 1 0 3863.07 3615.75 207.56 o 3 1 0 435.51 457.22 30.36 o 4 1 0 4.86 94.69 12.29 o 5 1 0 86.94 91.03 14.32 o -6 2 0 95.01 107.99 13.98 o -5 2 0 634.85 601.69 43.35 o -4 2 0 539.01 527.93 37.42 o -3 2 0 2.63 8.32 6.71 o -2 2 0 3187.04 4198.61 246.37 o -1 2 0 5342.96 5680.71 946.12 o 0 2 0 4851.92 4492.92 438.90 o 1 2 0 429.96 435.36 37.20 o 2 2 0 692.03 768.04 46.89 o 3 2 0 1000.75 1072.61 62.89 o 4 2 0 368.39 318.40 24.98 o 5 2 0 94.77 85.01 11.55 o -6 3 0 5.52 6.11 8.14 o -5 3 0 419.90 353.60 25.92 o -4 3 0 609.49 609.35 38.65 o -3 3 0 1537.04 1884.06 111.86 o -2 3 0 433.60 422.69 25.14 o -1 3 0 779.52 796.52 44.04 o 0 3 0 4321.24 4259.34 434.73 o 1 3 0 2792.24 2609.77 120.69 o 2 3 0 91.28 127.87 15.28 o 3 3 0 73.54 69.83 5.77 o 4 3 0 275.61 279.60 19.37 o 5 3 0 99.56 119.22 10.36 o -6 4 0 154.04 144.68 15.32 o -5 4 0 40.72 37.64 10.19 o -4 4 0 5.26 2.30 5.11 o -3 4 0 1150.66 1461.58 87.38 o -2 4 0 1409.29 1303.35 73.19 o -1 4 0 1158.89 1033.13 84.06 o 0 4 0 392.30 403.11 31.83 o 1 4 0 543.60 702.40 57.64 o 2 4 0 697.60 710.05 34.70 o 3 4 0 547.89 495.71 26.56 o 4 4 0 0.23 0.44 1.74 o -6 5 0 31.92 38.72 10.00 o -5 5 0 459.55 506.49 34.73 o -4 5 0 410.80 419.49 27.65 o -3 5 0 170.53 155.40 14.49 o -2 5 0 80.07 78.21 8.17 o -1 5 0 1581.85 1489.34 121.96 o 0 5 0 742.14 667.83 53.46 o 1 5 0 729.03 678.21 61.30 o 2 5 0 0.55 1.23 1.83 o 3 5 0 45.67 49.47 4.42 o 4 5 0 110.47 117.85 12.74 o -6 6 0 20.28 22.18 10.89 o -5 6 0 2.12 3.76 5.90 o -4 6 0 553.29 459.61 33.20 o -3 6 0 506.04 467.03 31.64 o -2 6 0 736.84 692.65 59.03 o -1 6 0 0.07 191.43 57.50 o 0 6 0 490.99 433.32 37.16 o 1 6 0 383.14 328.37 29.79 o 2 6 0 136.49 133.62 17.01 o 3 6 0 30.72 49.56 12.04 o -5 7 0 70.03 68.05 10.21 o -4 7 0 9.91 8.10 5.44 o -3 7 0 5.22 7.78 14.06 o -2 7 0 326.12 351.71 34.16 o -1 7 0 196.77 199.77 10.25 o 0 7 0 425.26 315.80 38.90 o 1 7 0 10.66 11.48 6.57 o 2 7 0 118.37 122.76 24.45 o -5 8 0 38.06 36.92 14.21 o -4 8 0 359.05 334.34 43.92 o -3 8 0 134.06 136.15 18.08 o -2 8 0 0.28 95.57 20.09 o -1 8 0 115.71 86.20 9.42 o 0 8 0 171.47 142.70 15.19 o 1 8 0 61.75 80.95 20.40 o -4 9 0 33.42 72.99 16.11 o -3 9 0 23.37 33.43 11.05 o -2 9 0 107.28 122.53 12.40 o -1 9 0 78.19 81.43 9.64 o 0 -9 1 12.67 8.20 4.88 o 1 -9 1 45.01 50.27 11.45 o 2 -9 1 68.85 90.25 11.13 o 3 -9 1 215.27 247.95 27.65 o 4 -9 1 16.54 37.56 12.70 o -1 -8 1 136.09 156.85 24.02 o 0 -8 1 101.93 86.53 8.45 o 1 -8 1 90.34 76.64 4.92 o 2 -8 1 86.27 65.85 11.44 o 3 -8 1 171.45 179.27 21.21 o 4 -8 1 109.74 117.30 11.86 o 5 -8 1 123.73 116.74 14.93 o -2 -7 1 50.97 49.16 16.99 o -1 -7 1 136.60 110.82 13.45 o 0 -7 1 103.91 88.73 11.92 o 1 -7 1 630.93 639.65 43.67 o 2 -7 1 283.03 499.01 45.24 o 3 -7 1 71.52 60.52 9.55 o 4 -7 1 0.99 1.48 5.22 o 5 -7 1 22.80 19.42 6.52 o -3 -6 1 14.96 15.35 3.40 o -2 -6 1 346.86 289.61 41.89 o -1 -6 1 408.82 389.97 33.14 o 0 -6 1 727.87 659.80 30.34 o 1 -6 1 106.37 102.19 12.87 o 2 -6 1 342.17 352.58 32.19 o 3 -6 1 851.03 784.73 48.62 o 4 -6 1 805.83 717.67 47.45 o 5 -6 1 11.76 12.60 7.67 o 6 -6 1 13.19 27.37 8.13 o -4 -5 1 124.06 124.22 9.17 o -3 -5 1 264.22 255.32 15.82 o -2 -5 1 7.89 6.72 3.08 o -1 -5 1 170.76 136.81 13.95 o 0 -5 1 1065.24 1091.96 58.98 o 1 -5 1 553.94 443.80 36.11 o 2 -5 1 611.92 609.94 34.93 o 3 -5 1 28.50 25.40 9.64 o 4 -5 1 301.31 332.29 22.45 o 5 -5 1 42.68 122.00 21.37 o 6 -5 1 207.55 182.13 19.40 o -4 -4 1 0.02 3.30 2.89 o -3 -4 1 184.92 153.10 10.58 o -2 -4 1 1079.87 1100.40 51.39 o -1 -4 1 2405.82 2352.03 108.98 o 0 -4 1 268.06 269.03 20.25 o 1 -4 1 1583.76 1694.00 133.20 o 2 -4 1 1442.66 1362.26 78.50 o 3 -4 1 1666.43 1965.59 114.99 o 4 -4 1 492.24 508.89 35.02 o 5 -4 1 21.00 17.16 7.07 o 6 -4 1 117.00 101.00 12.45 o -5 -3 1 206.89 217.25 16.62 o -4 -3 1 166.98 178.45 11.22 o -3 -3 1 32.82 26.62 4.58 o -2 -3 1 430.91 433.31 20.37 o -1 -3 1 3201.05 2957.45 136.31 o 0 -3 1 2177.73 1908.90 192.99 o 1 -3 1 2131.60 2070.27 118.04 o 2 -3 1 228.48 279.81 17.76 o 3 -3 1 1474.61 1715.99 99.11 o 4 -3 1 870.95 820.36 56.82 o 5 -3 1 100.88 98.14 13.32 o 6 -3 1 9.48 11.49 11.84 o -5 -2 1 28.31 22.20 5.52 o -4 -2 1 137.79 120.50 8.79 o -3 -2 1 909.29 1147.43 56.72 o -2 -2 1 2148.35 2452.74 128.65 o -1 -2 1 33.94 26.85 2.81 o 0 -2 1 200.82 196.10 10.18 o 1 -2 1 8042.38 8983.86 32296.68 o 2 -2 1 2281.97 2926.71 166.34 o 3 -2 1 716.93 761.98 49.54 o 4 -2 1 0.08 1.45 5.94 o 5 -2 1 270.86 243.08 19.27 o 6 -2 1 147.88 139.15 17.24 o -6 -1 1 56.33 65.53 9.97 o -5 -1 1 349.36 348.33 29.31 o -4 -1 1 208.17 245.58 20.76 o -3 -1 1 683.81 688.82 42.20 o -2 -1 1 2876.72 2747.00 154.42 o -1 -1 1 10347.21 10778.65 13672.72 o 0 -1 1 1534.32 1437.46 105.04 o 1 -1 1 1109.36 1435.76 77.83 o 2 -1 1 416.21 364.29 20.88 o 3 -1 1 2723.63 2736.68 160.12 o 4 -1 1 750.48 732.24 45.48 o 5 -1 1 14.94 106.66 16.08 o 6 -1 1 6.36 14.06 7.95 o -6 0 1 15.42 9.34 8.30 o -5 0 1 200.17 203.91 20.45 o -4 0 1 674.62 753.04 47.30 o -3 0 1 795.59 796.68 50.90 o -2 0 1 243.74 256.01 16.63 o -1 0 1 1653.63 1696.59 90.50 o 1 0 1 10640.73 9319.87 14176.89 o 2 0 1 251.75 190.20 14.98 o 3 0 1 452.58 429.58 26.57 o 4 0 1 403.61 399.12 29.35 o 5 0 1 216.03 229.81 19.43 o 6 0 1 22.63 21.35 9.55 o -6 1 1 63.76 105.69 20.86 o -5 1 1 135.66 142.38 15.13 o -4 1 1 297.33 257.55 19.51 o -3 1 1 739.25 748.29 54.46 o -2 1 1 5505.63 5537.35 418.35 o -1 1 1 1124.85 1499.84 81.16 o 0 1 1 8.61 34.89 4.72 o 1 1 1 33.86 26.81 7.35 o 2 1 1 3817.55 3691.85 213.84 o 3 1 1 630.70 667.34 41.36 o 4 1 1 303.13 363.45 25.80 o 5 1 1 34.17 33.51 10.85 o -6 2 1 68.06 61.61 10.87 o -5 2 1 739.03 681.79 55.16 o -4 2 1 856.31 879.20 56.91 o -3 2 1 75.56 60.13 7.68 o -2 2 1 2295.08 3086.49 177.97 o -1 2 1 6826.30 6562.42 5298.57 o 0 2 1 5848.05 5577.81 458.31 o 1 2 1 295.14 249.67 17.36 o 2 2 1 293.26 413.65 32.20 o 3 2 1 524.85 535.03 33.35 o 4 2 1 684.73 710.97 45.75 o 5 2 1 19.75 17.50 9.56 o -6 3 1 6.39 7.79 7.66 o -5 3 1 37.98 42.09 9.31 o -4 3 1 411.87 375.68 25.97 o -3 3 1 977.51 1342.96 79.62 o -2 3 1 614.94 563.79 50.63 o -1 3 1 235.98 186.76 16.60 o 0 3 1 1801.39 1701.61 132.22 o 1 3 1 1162.92 1085.91 48.08 o 2 3 1 845.49 915.77 55.94 o 3 3 1 8.66 13.32 8.66 o 4 3 1 5.39 7.58 2.85 o -6 4 1 194.34 207.34 28.19 o -5 4 1 296.17 263.16 24.19 o -4 4 1 192.78 276.69 20.33 o -3 4 1 683.89 824.63 49.19 o -2 4 1 2090.36 2157.08 126.63 o -1 4 1 2305.57 2022.94 163.97 o 0 4 1 619.87 595.98 48.14 o 1 4 1 3.46 124.28 17.67 o 2 4 1 908.39 930.04 44.92 o 3 4 1 428.41 406.75 21.57 o 4 4 1 102.91 100.39 7.70 o -6 5 1 6.45 5.91 7.14 o -5 5 1 388.71 381.55 31.38 o -4 5 1 566.02 516.20 33.54 o -3 5 1 11.97 11.86 5.25 o -2 5 1 33.02 33.54 9.35 o -1 5 1 1097.36 1145.20 86.75 o 0 5 1 728.91 690.73 56.20 o 1 5 1 199.22 170.45 18.25 o 2 5 1 66.81 52.71 4.54 o 3 5 1 36.43 47.57 14.56 o -6 6 1 82.22 75.98 18.79 o -5 6 1 0.14 55.91 9.60 o -4 6 1 18.97 15.07 8.60 o -3 6 1 943.09 873.11 75.97 o -2 6 1 791.92 711.14 69.09 o -1 6 1 203.07 348.25 27.03 o 0 6 1 4.20 42.91 9.24 o 1 6 1 440.34 374.29 34.60 o 2 6 1 136.60 145.75 18.91 o 3 6 1 72.99 31.57 39.95 o -5 7 1 116.76 110.36 14.80 o -4 7 1 117.17 114.70 12.47 o -3 7 1 46.59 35.44 11.68 o -2 7 1 111.71 119.85 24.99 o -1 7 1 205.12 233.35 19.69 o 0 7 1 311.35 260.83 19.08 o 1 7 1 35.97 34.07 9.25 o 2 7 1 13.79 20.92 17.51 o -4 8 1 125.90 109.37 18.46 o -3 8 1 144.77 147.17 20.56 o -2 8 1 69.20 153.32 16.05 o -1 8 1 22.62 15.33 10.10 o 0 8 1 178.34 139.79 21.03 o -3 9 1 25.25 10.84 11.17 o -2 9 1 135.06 147.71 18.15 o 2 -10 2 78.06 89.20 12.90 o -1 -9 2 49.87 55.97 8.56 o 0 -9 2 31.94 22.80 5.18 o 1 -9 2 0.00 0.84 3.08 o 2 -9 2 147.39 164.38 9.60 o 3 -9 2 154.50 192.99 27.34 o 4 -9 2 30.40 33.72 10.41 o -2 -8 2 19.53 36.49 8.66 o -1 -8 2 69.59 79.02 16.12 o 0 -8 2 163.77 161.60 8.65 o 1 -8 2 157.54 149.78 8.77 o 2 -8 2 53.46 40.86 12.46 o 3 -8 2 9.55 7.64 6.47 o 4 -8 2 63.97 65.65 12.04 o 5 -8 2 179.19 174.09 17.68 o -3 -7 2 70.83 88.27 14.12 o -2 -7 2 295.77 308.00 29.98 o -1 -7 2 66.32 50.30 8.13 o 0 -7 2 17.96 8.86 1.62 o 1 -7 2 717.81 754.83 35.60 o 2 -7 2 729.88 896.56 75.05 o 3 -7 2 237.80 223.17 17.31 o 4 -7 2 6.86 4.16 5.44 o 5 -7 2 103.59 78.86 11.36 o -4 -6 2 15.57 41.65 12.75 o -3 -6 2 0.29 8.19 5.70 o -2 -6 2 42.85 39.38 5.87 o -1 -6 2 501.37 291.17 114.50 o 0 -6 2 352.32 323.93 16.42 o 1 -6 2 378.69 394.49 46.47 o 2 -6 2 16.25 22.05 5.73 o 3 -6 2 472.18 425.85 27.72 o 4 -6 2 275.49 257.91 18.78 o 5 -6 2 189.16 173.11 16.94 o 6 -6 2 0.80 18.34 7.51 o -4 -5 2 231.54 228.99 16.09 o -3 -5 2 416.26 400.36 22.07 o -2 -5 2 176.50 166.65 9.50 o -1 -5 2 4.73 3.08 1.37 o 0 -5 2 1464.76 1739.40 95.48 o 1 -5 2 1128.23 1032.99 83.83 o 2 -5 2 965.09 908.65 50.80 o 3 -5 2 196.95 191.93 13.59 o 4 -5 2 70.61 189.53 21.23 o 5 -5 2 275.02 229.61 19.64 o 6 -5 2 70.09 70.89 10.79 o -5 -4 2 50.47 65.89 8.74 o -4 -4 2 2.48 1.94 3.25 o -3 -4 2 70.23 67.74 7.86 o -2 -4 2 893.00 812.46 52.31 o -1 -4 2 2711.56 3081.34 125.39 o 0 -4 2 290.36 245.56 10.88 o 1 -4 2 43.66 32.23 3.30 o 2 -4 2 3514.41 3478.61 201.28 o 3 -4 2 846.51 904.29 52.46 o 4 -4 2 365.65 356.31 23.80 o 5 -4 2 2.00 4.80 5.01 o 6 -4 2 86.11 67.39 14.80 o -5 -3 2 73.62 67.90 7.46 o -4 -3 2 246.20 242.29 14.00 o -3 -3 2 522.89 544.49 27.56 o -2 -3 2 221.47 241.96 11.65 o -1 -3 2 759.93 692.77 26.09 o 0 -3 2 1814.10 1597.97 69.86 o 1 -3 2 3046.65 2866.65 159.08 o 2 -3 2 173.89 213.33 59.33 o 3 -3 2 158.62 523.09 68.34 o 4 -3 2 522.41 517.56 35.85 o 5 -3 2 246.67 206.87 21.25 o 6 -3 2 23.86 22.33 6.86 o -5 -2 2 43.62 50.09 6.18 o -4 -2 2 278.77 257.55 14.60 o -3 -2 2 1531.50 1786.48 84.07 o -2 -2 2 1595.06 1820.86 83.88 o -1 -2 2 3937.54 4004.36 226.60 o 0 -2 2 1129.04 1151.16 68.03 o 1 -2 2 2385.07 2845.61 632.77 o 2 -2 2 4283.90 4311.80 250.80 o 3 -2 2 1775.54 1820.02 111.50 o 4 -2 2 5.92 7.64 5.99 o 5 -2 2 111.73 96.22 11.04 o 6 -2 2 215.80 197.85 18.18 o -6 -1 2 186.57 173.98 13.84 o -5 -1 2 70.76 80.04 8.57 o -4 -1 2 398.64 439.20 24.22 o -3 -1 2 97.91 167.89 19.26 o -2 -1 2 1816.93 1880.01 85.21 o -1 -1 2 7166.52 8220.28 5713.58 o 0 -1 2 2899.04 2561.35 111.32 o 1 -1 2 637.29 1117.16 60.66 o 2 -1 2 288.13 286.10 18.57 o 3 -1 2 1250.07 1136.96 65.73 o 4 -1 2 273.74 231.77 17.53 o 5 -1 2 83.39 138.63 16.82 o -6 0 2 19.87 20.93 5.53 o -5 0 2 54.58 54.08 8.76 o -4 0 2 607.98 683.44 45.03 o -3 0 2 1650.74 1713.09 100.17 o -2 0 2 1828.91 2040.48 92.83 o -1 0 2 8.87 7.37 1.40 o 0 0 2 367.95 345.32 14.31 o 1 0 2 9399.12 8469.92 37755.76 o 2 0 2 3343.53 3076.71 180.15 o 3 0 2 6.17 19.88 16.03 o 4 0 2 62.61 74.56 14.48 o 5 0 2 333.44 361.20 34.80 o -6 1 2 388.65 466.93 39.04 o -5 1 2 122.34 151.68 14.98 o -4 1 2 97.56 86.83 16.51 o -3 1 2 2012.67 2156.98 153.06 o -2 1 2 3516.68 3722.59 216.25 o -1 1 2 3382.38 3603.75 166.01 o 0 1 2 107.91 107.19 15.77 o 1 1 2 2727.99 2604.30 148.92 o 2 1 2 461.95 414.77 24.34 o 3 1 2 1516.88 1572.24 93.62 o 4 1 2 104.01 175.54 16.94 o 5 1 2 5.90 9.71 8.87 o -6 2 2 31.88 37.29 9.68 o -5 2 2 137.89 126.11 16.00 o -4 2 2 733.11 724.74 51.13 o -3 2 2 1154.30 1164.66 69.73 o -2 2 2 339.10 1622.29 92.06 o -1 2 2 1681.69 1768.83 95.90 o 0 2 2 4109.58 3936.19 319.43 o 1 2 2 834.89 779.51 46.32 o 2 2 2 67.83 228.30 84.89 o 3 2 2 254.13 246.94 17.81 o 4 2 2 217.61 211.20 23.50 o 5 2 2 62.24 72.22 11.68 o -6 3 2 64.20 61.66 10.75 o -5 3 2 0.38 2.61 7.72 o -4 3 2 479.27 431.44 35.67 o -3 3 2 1904.07 2046.59 147.27 o -2 3 2 1015.85 1207.10 69.77 o -1 3 2 764.35 793.05 124.36 o 0 3 2 203.20 239.00 24.97 o 1 3 2 1949.01 1952.76 112.97 o 2 3 2 982.18 1270.20 92.16 o 3 3 2 130.40 112.09 11.42 o 4 3 2 0.73 1.81 5.27 o -6 4 2 88.80 87.05 15.45 o -5 4 2 619.91 538.26 52.61 o -4 4 2 3.39 103.56 11.24 o -3 4 2 5.41 237.99 17.45 o -2 4 2 1593.17 1092.97 369.95 o -1 4 2 2159.40 2190.56 382.27 o 0 4 2 233.72 190.44 18.86 o 1 4 2 49.68 77.12 11.68 o 2 4 2 183.15 178.93 10.59 o 3 4 2 266.91 268.43 14.74 o 4 4 2 148.29 170.18 25.43 o -6 5 2 0.69 1.46 7.04 o -5 5 2 84.16 138.08 16.39 o -4 5 2 392.01 376.56 26.62 o -3 5 2 814.38 782.21 47.97 o -2 5 2 0.23 2.01 1.60 o -1 5 2 31.43 26.44 7.50 o 0 5 2 546.87 539.86 45.63 o 1 5 2 505.03 544.87 48.66 o 2 5 2 41.20 50.86 18.35 o 3 5 2 10.28 6.68 7.95 o -6 6 2 94.07 81.36 12.68 o -5 6 2 40.91 112.38 15.51 o -4 6 2 5.10 8.84 8.01 o -3 6 2 292.93 242.82 27.01 o -2 6 2 843.45 867.86 89.46 o -1 6 2 441.35 456.38 34.10 o 0 6 2 32.70 56.11 10.80 o 1 6 2 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