#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/73/2227321.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2227321_Fobs loop_ _publ_author_name 'Shen, Shi-De' 'Feng, Xiao-Dong' 'Yang, Wei-Hua' 'Yao, Chang-Sheng' _publ_section_title ; Ethyl 7-(4-bromophenyl)-5-trifluoromethyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate ; _journal_coeditor_code CI5159 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2421 _journal_volume 66 _journal_year 2010 _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 92.273 _cell_angle_gamma 90.000 _cell_length_a 18.7734 _cell_length_b 10.4716 _cell_length_c 7.8700 _exptl_crystal_F_000 832.00 _reflns_d_resolution_high 0.7603 _[local]_cod_data_source_file ci5159Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' SHELXL1 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 163.34 _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 3289.08 2844.10 63.72 o 3 0 0 5273.24 5118.09 57.83 o 4 0 0 506.78 505.97 13.02 o 5 0 0 4294.07 3984.81 48.25 o 6 0 0 54.29 57.75 6.38 o 7 0 0 1859.33 1778.63 37.91 o 8 0 0 1980.02 2129.45 35.93 o 9 0 0 703.34 869.25 38.13 o 10 0 0 538.47 705.63 31.92 o 11 0 0 10199.44 10389.51 158.24 o 12 0 0 1356.72 1393.16 62.25 o 13 0 0 3002.18 2889.07 122.36 o 14 0 0 9127.84 8880.11 359.03 o 15 0 0 10752.58 10825.93 482.50 o 16 0 0 3285.48 3502.29 184.91 o 17 0 0 4209.15 4299.33 226.04 o 18 0 0 91.32 76.55 57.88 o 19 0 0 4928.40 5319.95 250.51 o 20 0 0 1083.12 1097.26 85.39 o 21 0 0 32.82 18.68 33.08 o 22 0 0 120.28 83.43 63.20 o 23 0 0 278.96 312.22 96.42 o 24 0 0 181.94 134.46 137.82 o 1 1 0 1380.75 1300.85 23.82 o 2 1 0 3824.75 3632.35 57.24 o 3 1 0 10577.74 9720.41 210.26 o 4 1 0 362.39 392.05 10.32 o 5 1 0 22923.16 23707.93 1901.69 o 6 1 0 8018.47 8108.11 105.75 o 7 1 0 10295.26 9788.67 112.99 o 8 1 0 12271.53 11849.19 180.30 o 9 1 0 6027.73 5760.30 116.54 o 10 1 0 4871.55 4795.25 122.99 o 11 1 0 7123.26 7161.87 190.82 o 12 1 0 2341.01 2451.02 74.71 o 13 1 0 3154.14 3292.85 95.34 o 14 1 0 879.83 856.98 48.53 o 15 1 0 1.50 3.91 6.27 o 16 1 0 184.46 205.43 26.62 o 17 1 0 454.51 437.37 39.53 o 18 1 0 77.68 63.76 35.92 o 19 1 0 1611.06 1672.12 82.10 o 20 1 0 1422.60 1576.25 85.82 o 21 1 0 891.76 974.19 75.40 o 22 1 0 3302.45 3683.15 117.03 o 23 1 0 421.20 445.18 56.08 o 24 1 0 1401.70 1391.45 125.25 o 0 2 0 1069.37 1031.87 16.82 o 1 2 0 11920.97 11031.06 342.47 o 3 2 0 10036.58 9391.70 136.17 o 4 2 0 4599.93 4344.84 38.28 o 5 2 0 5209.42 4927.40 75.77 o 6 2 0 6196.72 6132.00 78.42 o 7 2 0 168.16 169.81 6.27 o 8 2 0 2606.75 2664.55 46.68 o 9 2 0 8037.51 8297.90 125.57 o 10 2 0 484.87 513.06 24.85 o 11 2 0 2090.25 1900.52 70.65 o 12 2 0 2242.43 2278.87 66.29 o 13 2 0 6231.39 6261.90 281.50 o 14 2 0 5967.84 6143.45 198.48 o 15 2 0 2386.20 2510.75 79.75 o 16 2 0 1299.20 1346.81 76.24 o 17 2 0 4307.07 4600.54 246.68 o 18 2 0 3138.38 3067.68 112.54 o 19 2 0 1411.85 1466.00 98.78 o 20 2 0 937.85 949.52 74.19 o 21 2 0 1636.81 1510.59 120.26 o 22 2 0 57.70 78.33 46.94 o 23 2 0 3.27 7.05 22.98 o 24 2 0 174.02 134.69 86.81 o 1 3 0 4591.57 4235.26 35.11 o 2 3 0 5003.87 4813.71 56.46 o 3 3 0 4392.92 4361.14 53.58 o 4 3 0 1958.02 1857.93 24.49 o 5 3 0 2361.14 2292.53 31.09 o 6 3 0 19030.79 17597.02 548.25 o 7 3 0 3486.10 3735.33 103.75 o 8 3 0 16533.66 15844.94 537.69 o 9 3 0 5630.60 5857.83 116.78 o 10 3 0 4916.75 4797.80 147.08 o 11 3 0 3437.84 3293.66 110.33 o 12 3 0 2492.32 2358.23 130.81 o 13 3 0 2879.16 2853.64 177.24 o 14 3 0 305.49 295.20 27.87 o 15 3 0 1337.59 1321.52 90.40 o 16 3 0 221.59 213.18 37.04 o 17 3 0 669.69 635.87 50.23 o 18 3 0 52.14 69.31 30.07 o 19 3 0 371.65 378.88 41.41 o 20 3 0 2011.23 2004.03 123.07 o 21 3 0 975.40 1056.24 86.99 o 22 3 0 1341.31 1343.39 106.70 o 23 3 0 1749.31 1794.37 152.50 o 24 3 0 1534.21 1586.29 102.01 o 0 4 0 12333.43 11617.52 276.53 o 1 4 0 13529.06 12368.90 195.21 o 2 4 0 3509.19 3260.22 54.80 o 3 4 0 6892.73 6489.66 83.14 o 4 4 0 2815.01 2735.63 59.59 o 5 4 0 10193.52 10138.88 137.15 o 6 4 0 430.59 430.99 16.96 o 7 4 0 7.03 8.20 4.40 o 8 4 0 0.29 5.84 5.89 o 9 4 0 3652.24 3873.48 79.73 o 10 4 0 23.29 30.93 10.43 o 11 4 0 3422.60 3449.50 99.00 o 12 4 0 1785.23 2055.82 88.65 o 13 4 0 1643.01 1592.97 108.55 o 14 4 0 3675.58 3629.23 201.73 o 15 4 0 2295.51 2292.08 204.23 o 16 4 0 6567.49 6323.33 504.87 o 17 4 0 2022.95 2102.35 189.84 o 18 4 0 1847.54 2009.95 140.11 o 19 4 0 1642.92 1712.90 176.44 o 20 4 0 628.49 647.16 82.17 o 21 4 0 223.13 239.56 61.44 o 22 4 0 5.86 13.08 15.15 o 23 4 0 13.12 16.61 24.65 o 1 5 0 139.13 124.82 10.02 o 2 5 0 1646.18 1793.65 23.86 o 3 5 0 8437.92 8195.89 145.95 o 4 5 0 6519.20 6627.92 86.12 o 5 5 0 2794.33 2688.02 58.35 o 6 5 0 6059.96 5882.95 61.26 o 7 5 0 6279.99 5695.61 100.81 o 8 5 0 7708.56 7686.75 129.43 o 9 5 0 2404.56 2401.95 52.70 o 10 5 0 2692.25 2713.47 74.99 o 11 5 0 4402.22 4591.27 92.45 o 12 5 0 731.03 776.82 35.72 o 13 5 0 1677.02 1765.26 72.50 o 14 5 0 319.76 323.56 34.43 o 15 5 0 32.02 33.64 19.67 o 16 5 0 532.51 543.99 41.80 o 17 5 0 96.73 116.50 37.08 o 18 5 0 1168.90 1038.11 122.13 o 19 5 0 927.13 815.60 92.12 o 20 5 0 863.63 905.98 115.22 o 21 5 0 1080.40 1110.79 120.98 o 22 5 0 1701.85 1666.86 177.05 o 0 6 0 5986.61 5421.20 295.67 o 1 6 0 2692.39 2408.58 48.46 o 2 6 0 6632.58 6290.25 156.52 o 3 6 0 6115.39 5953.22 88.73 o 4 6 0 787.33 743.29 33.21 o 5 6 0 3265.23 3225.53 103.56 o 6 6 0 8.27 15.62 11.29 o 7 6 0 2278.42 2245.98 78.85 o 8 6 0 407.51 362.45 23.28 o 9 6 0 283.50 297.99 16.38 o 10 6 0 802.74 816.09 39.37 o 11 6 0 862.75 940.12 47.45 o 12 6 0 2674.01 2803.15 94.62 o 13 6 0 1350.95 1411.31 60.55 o 14 6 0 3932.79 4078.80 309.47 o 15 6 0 359.48 389.60 39.78 o 16 6 0 3730.96 3845.91 331.63 o 17 6 0 653.13 680.25 71.63 o 18 6 0 2027.57 1980.64 227.49 o 19 6 0 1534.75 1359.66 168.70 o 20 6 0 35.25 22.57 30.26 o 21 6 0 785.69 723.77 93.34 o 22 6 0 221.60 185.12 96.29 o 1 7 0 1080.99 1087.34 31.19 o 2 7 0 146.13 138.63 22.80 o 3 7 0 609.27 576.81 28.81 o 4 7 0 918.36 876.60 45.28 o 5 7 0 2235.26 2154.36 73.41 o 6 7 0 6923.29 6724.36 205.77 o 7 7 0 2551.54 2503.60 59.31 o 8 7 0 4488.85 4383.44 86.61 o 9 7 0 4238.79 4174.58 163.13 o 10 7 0 1385.27 1426.85 61.27 o 11 7 0 2837.37 2974.93 134.59 o 12 7 0 107.13 84.02 22.96 o 13 7 0 985.84 1075.29 50.64 o 14 7 0 812.84 811.99 38.71 o 15 7 0 121.54 120.82 34.50 o 16 7 0 239.69 225.72 62.52 o 17 7 0 311.28 292.95 68.83 o 18 7 0 31.35 22.98 27.32 o 19 7 0 1274.44 1204.80 123.70 o 20 7 0 112.40 64.10 50.50 o 21 7 0 1495.98 1337.75 320.63 o 0 8 0 1370.37 1299.06 84.56 o 1 8 0 3929.01 3717.63 109.15 o 2 8 0 2448.16 2337.38 75.26 o 3 8 0 2389.86 2375.69 55.67 o 4 8 0 1447.90 1451.07 65.20 o 5 8 0 1528.08 1471.91 58.34 o 6 8 0 76.52 68.61 24.15 o 7 8 0 97.29 98.58 24.53 o 8 8 0 41.27 39.04 17.31 o 9 8 0 467.97 472.00 20.93 o 10 8 0 1513.96 1484.06 71.02 o 11 8 0 953.86 997.77 47.41 o 12 8 0 897.07 936.14 51.30 o 13 8 0 1312.75 1304.88 91.78 o 14 8 0 917.13 1023.91 76.44 o 15 8 0 1293.67 1360.56 115.16 o 16 8 0 1913.83 1896.74 182.24 o 17 8 0 675.78 704.49 68.91 o 18 8 0 727.47 876.65 116.97 o 19 8 0 371.59 434.35 76.53 o 20 8 0 425.62 354.81 139.50 o 1 9 0 1110.28 1045.41 35.19 o 2 9 0 96.58 94.36 39.14 o 3 9 0 2968.07 2803.85 91.44 o 4 9 0 2100.32 1992.27 75.57 o 5 9 0 1965.51 1880.66 77.51 o 6 9 0 1009.67 954.37 39.31 o 7 9 0 83.49 98.65 38.95 o 8 9 0 1603.93 1637.04 70.63 o 9 9 0 567.59 605.98 26.37 o 10 9 0 3413.97 3476.52 202.53 o 11 9 0 1130.11 1147.11 51.39 o 12 9 0 1278.14 1261.65 97.82 o 13 9 0 144.03 128.86 51.16 o 14 9 0 92.44 107.42 34.29 o 15 9 0 34.37 25.13 22.00 o 16 9 0 106.04 74.49 41.50 o 17 9 0 348.15 366.81 63.54 o 18 9 0 337.25 342.15 80.88 o 0 10 0 1809.52 1751.35 202.19 o 1 10 0 1582.05 1510.62 50.99 o 2 10 0 1474.71 1426.22 50.68 o 3 10 0 641.00 608.98 33.65 o 4 10 0 158.84 154.11 37.80 o 5 10 0 1627.75 1614.57 56.96 o 6 10 0 359.39 309.06 27.48 o 7 10 0 267.85 231.46 25.47 o 8 10 0 295.95 294.25 28.81 o 9 10 0 965.62 874.87 51.63 o 10 10 0 28.57 16.15 13.27 o 11 10 0 606.63 576.30 37.41 o 12 10 0 707.92 578.95 66.77 o 13 10 0 269.28 257.42 60.48 o 14 10 0 869.65 904.77 121.15 o 15 10 0 624.01 678.00 75.63 o 16 10 0 1270.60 1434.47 185.35 o 1 11 0 7.43 3.26 11.19 o 2 11 0 45.05 38.08 18.21 o 3 11 0 969.12 918.13 40.98 o 4 11 0 193.58 156.87 24.25 o 5 11 0 323.90 301.32 26.84 o 6 11 0 1391.23 1353.62 67.33 o 7 11 0 526.23 481.34 28.62 o 8 11 0 888.75 830.21 54.20 o 9 11 0 853.11 901.88 54.83 o 10 11 0 937.77 884.04 79.79 o 11 11 0 232.16 199.44 87.07 o 12 11 0 70.43 72.85 68.09 o 13 11 0 254.17 305.73 64.06 o 14 11 0 3.50 0.84 37.01 o 0 12 0 869.58 888.56 81.72 o 1 12 0 109.86 104.20 55.33 o 2 12 0 705.33 677.41 47.16 o 3 12 0 1572.66 1538.56 87.51 o 4 12 0 155.43 125.18 34.45 o 5 12 0 26.69 15.68 13.74 o 6 12 0 245.94 229.39 27.39 o 7 12 0 0.80 8.13 15.49 o 8 12 0 8.27 5.66 17.37 o 9 12 0 14.23 13.46 23.22 o 10 12 0 22.30 8.69 23.70 o 11 12 0 384.63 310.28 56.06 o 12 12 0 474.04 511.81 69.06 o 1 13 0 16.67 11.54 15.45 o 2 13 0 37.76 36.10 24.89 o 3 13 0 53.67 63.19 30.41 o 4 13 0 234.01 168.45 43.82 o 5 13 0 642.12 600.44 61.61 o 6 13 0 110.80 107.92 54.23 o 7 13 0 224.76 210.14 55.03 o 8 13 0 713.77 729.13 54.89 o -24 1 1 63.38 29.83 32.68 o -23 1 1 10.28 14.30 23.42 o -22 1 1 180.54 128.50 84.56 o -21 1 1 17.07 13.21 16.43 o -20 1 1 75.09 60.47 34.83 o -19 1 1 1.54 10.04 13.62 o -18 1 1 1.54 9.85 21.64 o -17 1 1 591.67 645.59 27.73 o -16 1 1 56.77 58.79 25.50 o -15 1 1 1343.93 1387.01 43.41 o -14 1 1 9.60 12.67 11.87 o -13 1 1 1260.45 1431.07 41.51 o -12 1 1 1159.41 1387.50 51.02 o -11 1 1 683.06 707.87 26.27 o -10 1 1 236.61 280.28 12.10 o -9 1 1 37.15 25.97 7.23 o -8 1 1 150.19 158.74 8.03 o -7 1 1 1091.32 1176.89 21.80 o -6 1 1 491.28 549.95 12.05 o -5 1 1 1151.97 1181.26 17.23 o -4 1 1 3038.09 2798.39 30.07 o -3 1 1 120.94 117.09 3.91 o -2 1 1 1932.62 1716.00 14.10 o -1 1 1 253.82 249.97 5.81 o 0 1 1 6.54 13.34 2.50 o 1 1 1 5989.86 5436.40 53.58 o 2 1 1 12.53 6.34 2.17 o 3 1 1 1029.37 957.12 17.46 o 4 1 1 3694.44 3515.27 44.43 o 5 1 1 1706.66 1631.74 24.41 o 6 1 1 123.84 126.81 5.26 o 7 1 1 955.04 966.05 19.05 o 8 1 1 546.78 619.56 19.65 o 9 1 1 24.36 33.08 6.59 o 10 1 1 74.67 103.75 11.07 o 11 1 1 591.12 631.83 30.97 o 12 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292.25 o -1 2 1 298.70 297.90 6.73 o 0 2 1 1744.49 1619.57 17.23 o 1 2 1 1556.84 1487.86 21.01 o 2 2 1 13203.09 12098.57 178.96 o 3 2 1 3.83 3.77 2.70 o 4 2 1 891.78 824.49 15.48 o 5 2 1 496.55 523.57 11.45 o 6 2 1 5909.52 6174.46 91.78 o 7 2 1 136.45 154.90 7.27 o 8 2 1 2289.22 2548.68 62.18 o 9 2 1 502.44 517.60 19.42 o 10 2 1 715.98 841.58 41.99 o 11 2 1 1012.11 1177.40 52.23 o 12 2 1 2.94 6.36 6.33 o 13 2 1 1075.88 1115.11 66.02 o 14 2 1 0.53 6.44 6.23 o 15 2 1 880.00 837.70 61.97 o 16 2 1 2414.18 2312.64 158.85 o 17 2 1 20.64 43.66 21.07 o 18 2 1 23.99 26.00 21.87 o 19 2 1 16.80 9.57 15.74 o 20 2 1 170.99 137.27 71.47 o 21 2 1 272.15 229.38 43.87 o 22 2 1 23.13 9.90 19.50 o 23 2 1 0.38 1.23 20.67 o 24 2 1 9.92 6.72 24.68 o -24 3 1 62.22 22.37 26.00 o -23 3 1 262.94 233.59 77.96 o -22 3 1 8.99 9.30 18.59 o -21 3 1 100.50 79.40 44.71 o -20 3 1 589.06 576.37 51.10 o -19 3 1 5.74 18.41 24.16 o -18 3 1 362.51 368.15 29.10 o -17 3 1 55.71 58.23 23.50 o -16 3 1 12.51 18.84 11.43 o -15 3 1 4.73 6.88 12.34 o -14 3 1 466.47 488.37 32.79 o -13 3 1 62.76 67.19 24.18 o -12 3 1 578.74 608.08 33.96 o -11 3 1 169.20 156.14 9.45 o -10 3 1 122.46 136.00 9.46 o -9 3 1 254.41 293.37 13.09 o -8 3 1 0.09 2.18 3.49 o -7 3 1 326.55 335.52 12.90 o -6 3 1 459.89 549.80 17.21 o -5 3 1 61.54 69.41 5.87 o -4 3 1 273.74 287.90 8.45 o -3 3 1 15087.18 13867.94 219.95 o -2 3 1 13380.23 12491.57 186.70 o -1 3 1 3011.61 3006.73 30.67 o 0 3 1 5449.27 5288.17 61.63 o 1 3 1 57.31 38.63 4.90 o 2 3 1 1575.47 1518.99 22.19 o 3 3 1 431.20 456.79 10.31 o 4 3 1 109.26 118.17 6.68 o 5 3 1 125.98 127.95 6.08 o 6 3 1 262.22 299.02 11.77 o 7 3 1 76.91 91.54 8.27 o 8 3 1 295.29 336.85 14.11 o 9 3 1 428.54 494.35 20.87 o 10 3 1 195.19 227.98 8.82 o 11 3 1 22.85 24.21 7.62 o 12 3 1 20.96 25.59 15.73 o 13 3 1 292.65 305.08 28.18 o 14 3 1 2404.52 2452.51 146.56 o 15 3 1 79.77 57.31 27.06 o 16 3 1 341.29 346.71 32.14 o 17 3 1 358.22 339.98 44.71 o 18 3 1 292.31 266.72 49.06 o 19 3 1 183.71 151.18 47.81 o 20 3 1 755.16 719.70 62.91 o 21 3 1 101.40 93.48 70.31 o 22 3 1 59.72 26.34 30.50 o 23 3 1 42.55 41.03 46.47 o -23 4 1 505.61 520.96 67.62 o -22 4 1 117.21 104.15 67.87 o -21 4 1 21.98 20.30 24.82 o -20 4 1 53.52 56.99 37.52 o -19 4 1 398.87 329.82 63.42 o -18 4 1 762.38 705.87 53.35 o -17 4 1 383.82 339.91 36.73 o -16 4 1 71.98 73.14 34.05 o -15 4 1 2.36 5.75 13.23 o -14 4 1 16.40 14.51 14.85 o -13 4 1 782.83 750.98 37.56 o -12 4 1 322.73 305.01 14.16 o -11 4 1 14.80 16.81 6.21 o -10 4 1 24.56 21.91 7.65 o -9 4 1 969.35 1112.70 21.39 o -8 4 1 1877.29 2039.41 39.41 o -7 4 1 1715.25 1883.61 35.66 o -6 4 1 2157.37 2336.81 43.57 o -5 4 1 1047.53 1199.83 30.67 o -4 4 1 68.28 63.09 8.11 o -3 4 1 2490.99 2665.78 34.85 o -2 4 1 371.96 432.28 10.56 o -1 4 1 819.45 806.22 16.64 o 0 4 1 1577.76 1666.94 34.03 o 1 4 1 2644.81 2724.55 49.96 o 2 4 1 5.99 11.16 5.39 o 3 4 1 224.86 246.87 10.88 o 4 4 1 270.37 296.76 13.03 o 5 4 1 2549.96 2547.87 34.58 o 6 4 1 3312.06 3467.70 36.54 o 7 4 1 573.12 602.96 21.52 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