#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2215060.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_2215060_Fobs loop_ _publ_author_name 'Yao, Chang-Sheng' 'Yu, Chen-Xia' 'Song, Lei' 'Tu, Shu-Jiang' _publ_section_title ; Methyl 7-(4-bromophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate ; _journal_coeditor_code CI2436 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3808 _journal_volume 63 _journal_year 2007 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 92.166 _cell_angle_gamma 90.000 _cell_length_a 17.9071 _cell_length_b 10.1825 _cell_length_c 7.5055 _exptl_crystal_F_000 704.00 _reflns_d_resolution_high 0.7590 _[local]_cod_data_source_file ci2436Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' _R070706e' _shelx_refln_list_code 4 _shelx_f_calc_maximum 166.50 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 0 110.00 113.01 5.01 o 3 0 0 21126.24 14995.08 345.50 o 4 0 0 3416.34 3191.02 46.69 o 5 0 0 20471.24 16448.29 384.51 o 6 0 0 5139.62 4943.60 70.67 o 7 0 0 22333.81 19590.94 320.16 o 8 0 0 744.11 644.78 57.35 o 9 0 0 6784.63 5944.30 115.72 o 10 0 0 18068.59 16935.73 1015.24 o 11 0 0 2252.49 1975.07 52.38 o 12 0 0 5009.02 4448.75 176.16 o 13 0 0 8018.13 7690.16 195.16 o 14 0 0 8587.65 8810.20 91.84 o 15 0 0 3065.16 3296.61 183.87 o 16 0 0 2375.94 2321.69 105.51 o 17 0 0 67.66 82.70 31.74 o 18 0 0 2572.29 2586.81 128.39 o 19 0 0 4438.72 4455.71 226.07 o 20 0 0 26.48 26.86 20.53 o 21 0 0 885.88 822.98 73.80 o 22 0 0 466.70 459.43 115.16 o 23 0 0 1451.05 1440.61 145.97 o 1 1 0 33.65 35.19 1.37 o 2 1 0 5030.25 5103.10 47.88 o 3 1 0 968.87 944.45 13.93 o 4 1 0 182.91 171.55 6.61 o 5 1 0 2917.48 3051.40 43.11 o 6 1 0 142.84 155.15 5.73 o 7 1 0 125.28 132.88 6.54 o 8 1 0 732.43 713.86 27.65 o 9 1 0 130.35 114.02 8.28 o 10 1 0 117.72 120.68 10.04 o 11 1 0 181.74 194.75 11.59 o 12 1 0 761.22 734.59 27.46 o 13 1 0 555.83 538.72 18.08 o 14 1 0 1321.94 1273.76 32.41 o 15 1 0 2998.50 2812.07 58.99 o 16 1 0 210.67 198.97 11.29 o 17 1 0 312.53 288.50 14.75 o 18 1 0 1027.77 1026.10 34.49 o 19 1 0 235.03 235.28 13.81 o 20 1 0 387.65 388.13 17.80 o 21 1 0 794.34 799.08 61.10 o 22 1 0 263.51 231.01 24.45 o 23 1 0 153.64 122.76 44.89 o 0 2 0 3151.39 2879.94 48.33 o 3 2 0 11016.68 10277.93 284.47 o 4 2 0 8693.58 8537.80 99.28 o 5 2 0 8141.92 7806.58 201.67 o 6 2 0 16108.64 15626.03 369.87 o 7 2 0 3801.87 3811.51 135.79 o 8 2 0 13237.40 13088.47 478.42 o 9 2 0 7069.67 6588.62 93.46 o 10 2 0 1900.67 1660.70 45.37 o 11 2 0 7356.89 7330.40 164.74 o 12 2 0 6658.73 6354.08 109.96 o 13 2 0 5254.09 5157.31 127.98 o 14 2 0 1101.17 1067.74 31.41 o 15 2 0 772.20 729.02 29.07 o 16 2 0 2575.93 2591.89 90.38 o 17 2 0 2640.24 2654.00 122.99 o 18 2 0 1246.96 1317.08 35.82 o 19 2 0 1306.86 1358.12 68.01 o 20 2 0 1952.23 1971.43 113.93 o 21 2 0 1144.70 1159.08 84.77 o 22 2 0 946.06 983.18 55.43 o 23 2 0 267.60 257.92 29.14 o 1 3 0 1489.48 1391.07 18.88 o 2 3 0 2366.32 2324.52 29.45 o 3 3 0 65.30 63.65 3.54 o 4 3 0 996.66 1154.61 29.23 o 5 3 0 578.51 630.42 17.59 o 6 3 0 107.93 87.39 3.66 o 7 3 0 751.10 856.43 22.08 o 8 3 0 431.52 455.90 17.44 o 9 3 0 1143.52 1314.61 41.80 o 10 3 0 987.86 1011.86 32.58 o 11 3 0 11.63 15.72 5.71 o 12 3 0 601.05 573.65 20.15 o 13 3 0 1191.52 1204.14 28.21 o 14 3 0 11.23 5.86 7.94 o 15 3 0 389.43 363.52 17.07 o 16 3 0 1114.61 1047.05 35.06 o 17 3 0 11.90 9.39 12.09 o 18 3 0 39.84 46.88 14.99 o 19 3 0 618.93 590.22 28.80 o 20 3 0 503.86 508.63 38.22 o 21 3 0 205.24 206.01 30.31 o 22 3 0 123.34 117.94 27.26 o 0 4 0 8072.61 7910.62 179.86 o 1 4 0 10473.91 9701.21 192.75 o 2 4 0 2899.84 2577.11 54.98 o 3 4 0 4178.31 3847.10 47.74 o 4 4 0 4375.52 4126.73 45.25 o 5 4 0 4787.10 4487.91 59.42 o 6 4 0 6662.25 6728.95 103.92 o 7 4 0 5267.22 5554.34 130.68 o 8 4 0 4901.59 4731.30 76.76 o 9 4 0 738.18 648.87 22.05 o 10 4 0 3447.32 3429.59 76.30 o 11 4 0 2756.55 2749.09 55.28 o 12 4 0 1334.88 1371.75 31.90 o 13 4 0 2708.32 2702.65 50.94 o 14 4 0 1711.53 1666.87 61.54 o 15 4 0 2962.43 2959.09 99.90 o 16 4 0 937.91 1042.88 48.36 o 17 4 0 884.40 1056.20 52.08 o 18 4 0 849.26 910.88 44.94 o 19 4 0 762.23 818.12 55.89 o 20 4 0 1111.56 1212.77 94.23 o 21 4 0 168.41 150.46 31.08 o 22 4 0 469.51 471.62 43.73 o 1 5 0 42.61 59.76 6.82 o 2 5 0 1588.29 1563.99 30.01 o 3 5 0 388.82 402.71 15.18 o 4 5 0 1689.93 1744.79 28.92 o 5 5 0 20.05 22.52 4.79 o 6 5 0 32.36 47.87 17.05 o 7 5 0 240.02 233.13 16.36 o 8 5 0 499.79 464.33 37.53 o 9 5 0 1.48 7.91 8.36 o 10 5 0 70.02 73.53 21.43 o 11 5 0 85.12 85.70 24.63 o 12 5 0 1.43 1.02 6.14 o 13 5 0 41.05 44.84 13.39 o 14 5 0 474.45 435.15 26.21 o 15 5 0 43.52 47.88 15.50 o 16 5 0 6.89 9.03 9.15 o 17 5 0 797.60 728.11 31.14 o 18 5 0 113.02 108.01 26.34 o 19 5 0 26.32 39.92 21.67 o 20 5 0 64.90 88.25 26.09 o 21 5 0 173.96 186.55 28.59 o 0 6 0 1050.50 965.49 114.12 o 1 6 0 672.68 581.70 23.88 o 2 6 0 1521.35 1514.19 49.99 o 3 6 0 864.79 883.17 34.91 o 4 6 0 1329.50 1298.33 40.18 o 5 6 0 1878.54 1901.17 33.57 o 6 6 0 1445.94 1350.74 25.14 o 7 6 0 2757.32 2800.09 83.00 o 8 6 0 590.63 634.79 33.77 o 9 6 0 481.20 521.42 27.27 o 10 6 0 420.63 486.88 22.53 o 11 6 0 731.24 852.10 30.74 o 12 6 0 1183.40 1232.62 44.59 o 13 6 0 277.22 305.40 17.44 o 14 6 0 595.23 658.27 30.84 o 15 6 0 502.67 542.56 21.29 o 16 6 0 253.73 245.97 20.91 o 17 6 0 996.80 963.51 50.34 o 18 6 0 971.13 1051.49 59.00 o 19 6 0 143.28 133.15 37.95 o 20 6 0 389.14 363.00 29.43 o 21 6 0 357.75 367.12 31.43 o 1 7 0 0.04 0.65 3.45 o 2 7 0 0.84 4.11 4.21 o 3 7 0 279.30 280.02 17.30 o 4 7 0 104.53 97.53 11.71 o 5 7 0 742.11 766.87 23.31 o 6 7 0 28.81 28.07 8.52 o 7 7 0 13.10 18.66 17.00 o 8 7 0 68.88 74.34 25.60 o 9 7 0 492.06 538.44 32.26 o 10 7 0 23.98 25.22 14.49 o 11 7 0 277.19 264.92 54.53 o 12 7 0 324.40 358.52 34.05 o 13 7 0 57.41 53.04 18.92 o 14 7 0 3.97 14.98 12.37 o 15 7 0 295.55 269.33 38.87 o 16 7 0 0.10 -5.53 18.14 o 17 7 0 58.43 54.99 25.60 o 18 7 0 2.99 5.24 8.89 o 19 7 0 34.72 18.90 17.51 o 20 7 0 15.81 7.32 27.20 o 0 8 0 825.63 869.66 38.73 o 1 8 0 145.95 143.64 10.77 o 2 8 0 249.42 248.36 11.01 o 3 8 0 15.83 19.75 8.84 o 4 8 0 652.26 643.48 21.06 o 5 8 0 44.32 40.44 12.24 o 6 8 0 111.65 107.05 27.55 o 7 8 0 147.95 145.79 24.43 o 8 8 0 9.66 6.88 9.21 o 9 8 0 1149.16 1192.34 51.26 o 10 8 0 19.14 20.14 21.14 o 11 8 0 1.59 -3.64 18.61 o 12 8 0 140.48 220.44 32.88 o 13 8 0 120.38 119.62 34.42 o 14 8 0 247.94 249.37 22.54 o 15 8 0 74.52 71.51 25.06 o 16 8 0 68.87 80.03 27.65 o 17 8 0 156.21 147.86 49.04 o 18 8 0 24.09 27.42 21.55 o 1 9 0 557.74 529.37 15.99 o 2 9 0 473.35 467.58 22.25 o 3 9 0 6.63 4.58 8.54 o 4 9 0 72.33 76.73 27.71 o 5 9 0 121.25 126.75 26.35 o 6 9 0 8.43 9.05 13.36 o 7 9 0 1.27 5.16 9.97 o 8 9 0 277.62 267.49 25.21 o 9 9 0 688.13 744.78 42.48 o 10 9 0 23.26 20.09 11.37 o 11 9 0 283.11 322.34 27.96 o 12 9 0 5.08 1.23 9.37 o 13 9 0 137.17 127.25 48.52 o 14 9 0 124.06 119.47 44.97 o 15 9 0 2.57 9.55 19.01 o 16 9 0 35.44 44.21 35.17 o 17 9 0 22.49 28.32 20.07 o 0 10 0 16.57 10.93 8.31 o 1 10 0 13.83 10.54 7.72 o 2 10 0 28.10 27.99 18.24 o 3 10 0 472.60 457.75 22.75 o 4 10 0 176.85 167.21 20.13 o 5 10 0 92.15 80.62 33.99 o 6 10 0 804.32 797.08 51.54 o 7 10 0 303.23 278.55 37.82 o 8 10 0 12.60 3.69 14.35 o 9 10 0 360.70 350.99 27.38 o 10 10 0 7.36 13.03 9.49 o 11 10 0 8.34 12.82 21.55 o 12 10 0 97.58 83.82 22.00 o 13 10 0 25.96 19.92 16.08 o 14 10 0 49.45 43.75 26.15 o 15 10 0 4.74 6.63 12.61 o 1 11 0 91.43 78.09 22.80 o 2 11 0 26.93 24.59 17.17 o 3 11 0 114.06 86.61 43.77 o 4 11 0 32.88 30.18 18.39 o 5 11 0 107.97 99.07 33.26 o 6 11 0 108.71 118.48 47.66 o 7 11 0 155.56 124.34 58.87 o 8 11 0 169.90 131.23 66.47 o 9 11 0 65.76 52.54 28.09 o 10 11 0 22.53 21.90 18.03 o 11 11 0 34.04 31.55 24.49 o 12 11 0 360.67 281.68 44.31 o 13 11 0 94.75 49.55 28.08 o 0 12 0 308.55 244.16 40.44 o 1 12 0 360.48 352.70 35.99 o 2 12 0 710.19 686.41 73.12 o 3 12 0 11.31 4.93 12.04 o 4 12 0 27.02 32.77 20.74 o 5 12 0 1326.15 1265.18 87.97 o 6 12 0 54.33 45.31 31.90 o 7 12 0 237.44 241.73 59.92 o 8 12 0 442.86 409.20 43.09 o 9 12 0 23.12 22.90 16.34 o 10 12 0 36.55 17.11 14.43 o 1 13 0 30.29 27.87 40.09 o 2 13 0 130.69 97.48 63.99 o 3 13 0 237.76 200.16 77.19 o 4 13 0 21.10 22.55 19.91 o 5 13 0 31.38 8.31 15.59 o -23 1 1 23.04 22.80 15.69 o -22 1 1 1.46 3.22 9.25 o -21 1 1 114.14 80.84 34.57 o -20 1 1 47.46 35.74 14.94 o -19 1 1 216.64 200.00 15.85 o -18 1 1 0.84 1.93 7.89 o -17 1 1 368.42 351.70 15.27 o 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34.66 o 7 2 1 437.56 410.70 13.05 o 8 2 1 1045.80 1139.66 25.78 o 9 2 1 1.54 4.51 3.18 o 10 2 1 738.62 793.01 27.23 o 11 2 1 11.37 11.86 4.21 o 12 2 1 174.08 156.43 11.84 o 13 2 1 680.36 735.79 16.42 o 14 2 1 155.77 135.67 10.53 o 15 2 1 890.39 898.34 22.20 o 16 2 1 28.96 14.36 10.41 o 17 2 1 327.75 314.38 16.75 o 18 2 1 1.30 -1.82 11.65 o 19 2 1 924.81 915.56 52.45 o 20 2 1 139.04 105.73 45.87 o 21 2 1 18.30 11.60 9.32 o 22 2 1 168.12 145.33 24.64 o 23 2 1 147.68 169.13 28.72 o -22 3 1 63.80 53.99 17.18 o -21 3 1 287.76 287.23 23.06 o -20 3 1 360.80 338.14 18.55 o -19 3 1 16.39 17.45 10.30 o -18 3 1 244.57 250.31 35.41 o -17 3 1 187.10 234.07 24.80 o -16 3 1 74.18 80.33 19.29 o -15 3 1 1495.71 1503.64 64.95 o -14 3 1 1146.27 1124.40 42.77 o -13 3 1 163.69 161.56 11.91 o -12 3 1 1980.72 2068.73 61.53 o -11 3 1 324.85 299.93 16.17 o -10 3 1 88.78 82.64 12.89 o -9 3 1 1360.91 1328.55 29.11 o -8 3 1 1696.15 1670.09 31.34 o -7 3 1 4062.85 4323.41 64.85 o -6 3 1 128.75 111.57 11.39 o -5 3 1 7669.75 8418.38 100.10 o -4 3 1 2246.27 2311.02 31.25 o -3 3 1 628.26 695.36 12.49 o -2 3 1 24711.13 23830.50 995.04 o -1 3 1 661.68 619.15 18.92 o 0 3 1 173.33 208.07 7.98 o 1 3 1 6420.03 6376.52 141.76 o 2 3 1 6668.46 6307.28 111.26 o 3 3 1 3820.95 3684.17 53.79 o 4 3 1 1772.02 1588.49 22.50 o 5 3 1 5396.55 5483.83 120.30 o 6 3 1 1716.01 1732.87 24.26 o 7 3 1 2403.00 2413.18 47.18 o 8 3 1 3607.94 3827.44 49.83 o 9 3 1 1124.81 1108.17 35.14 o 10 3 1 1225.54 1274.72 32.60 o 11 3 1 1893.40 1891.96 28.31 o 12 3 1 1155.89 1128.85 27.11 o 13 3 1 16.89 16.89 7.26 o 14 3 1 838.34 834.65 26.84 o 15 3 1 674.31 681.64 22.18 o 16 3 1 1570.44 1517.42 56.75 o 17 3 1 3625.95 3768.94 65.96 o 18 3 1 30.56 35.41 18.09 o 19 3 1 51.87 43.22 22.69 o 20 3 1 681.35 701.68 51.54 o 21 3 1 205.99 241.69 26.99 o 22 3 1 39.08 15.57 12.36 o -22 4 1 16.53 14.84 20.16 o -21 4 1 119.45 110.28 43.36 o -20 4 1 1170.03 1347.33 97.89 o -19 4 1 783.96 899.75 57.06 o -18 4 1 316.15 330.03 32.39 o -17 4 1 1815.35 1826.01 48.02 o -16 4 1 575.68 582.05 31.57 o -15 4 1 413.35 457.12 21.26 o -14 4 1 698.67 708.20 24.71 o -13 4 1 75.59 77.15 21.62 o -12 4 1 1984.65 2072.74 72.80 o -11 4 1 1102.76 1092.60 28.32 o -10 4 1 882.77 1015.91 35.07 o -9 4 1 1111.47 1217.33 44.59 o -8 4 1 216.98 275.22 18.72 o -7 4 1 435.33 430.31 19.93 o -6 4 1 1278.69 1301.70 22.38 o -5 4 1 6113.58 6825.73 210.82 o -4 4 1 128.03 117.95 9.20 o -3 4 1 1625.71 1750.52 51.49 o -2 4 1 4195.52 4430.81 164.33 o -1 4 1 322.29 292.64 18.21 o 0 4 1 32.98 38.84 11.04 o 1 4 1 554.28 535.36 17.42 o 2 4 1 1348.75 1468.97 28.32 o 3 4 1 200.37 203.68 8.84 o 4 4 1 55.95 55.46 3.86 o 5 4 1 2084.77 2146.23 39.68 o 6 4 1 1281.97 1423.12 26.24 o 7 4 1 1512.07 1639.30 24.83 o 8 4 1 0.98 4.77 4.50 o 9 4 1 74.80 87.60 10.39 o 10 4 1 464.94 450.57 20.33 o 11 4 1 379.10 386.12 13.23 o 12 4 1 96.17 114.36 10.53 o 13 4 1 28.56 22.89 9.99 o 14 4 1 39.51 35.09 15.17 o 15 4 1 219.18 209.28 23.84 o 16 4 1 86.62 99.90 35.39 o 17 4 1 403.17 390.87 20.16 o 18 4 1 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