#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2016047.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_2016047_Fobs loop_ _publ_author_name '\,Sahin, Onur' 'B\"uy\"ukg\"ung\"or, Orhan' '\,Sa\,smaz, Selami' 'G\"umr\"uk\,c\"uo\(glu, Nurhan' 'Kantar, Cihan' _publ_section_title ; 4-Amino-3,5-diethyl-4H-1,2,4-triazole at 100K: chains of edge-fused R~4~^4^(10) and R~4~^4^(20) rings ; _journal_coeditor_code GZ3081 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o431 _journal_page_last o433 _journal_volume 63 _journal_year 2007 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 93.067 _cell_angle_gamma 90.000 _cell_length_a 37.7817 _cell_length_b 9.2996 _cell_length_c 18.4055 _exptl_crystal_F_000 2432.00 _reflns_d_resolution_high 0.8108 _[local]_cod_data_source_file gz3081Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' TEST STRUCTURE D:\DATA\ORSEL1T_DENE\ORSEL1T' _shelx_refln_list_code 4 _shelx_f_calc_maximum 371.33 _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+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 4 0 0 3123.42 3278.86 85.03 o 6 0 0 8068.21 8035.02 99.80 o 10 0 0 2247.83 2081.74 55.74 o 12 0 0 13318.32 12791.12 89.39 o 14 0 0 7029.91 6629.12 62.11 o 16 0 0 8511.38 7863.79 113.95 o 18 0 0 799.51 761.91 37.36 o 20 0 0 757.40 864.95 37.06 o 22 0 0 5378.20 5508.07 57.88 o 24 0 0 23488.43 22967.68 257.48 o 26 0 0 1918.85 1869.24 39.12 o 28 0 0 491.37 552.26 44.53 o 30 0 0 2.94 63.84 36.48 o 32 0 0 5516.23 5959.61 55.37 o 34 0 0 38.98 33.10 32.92 o 36 0 0 1898.91 1966.54 41.07 o 38 0 0 454.92 458.16 37.05 o 40 0 0 3896.31 4004.81 47.92 o 42 0 0 607.06 680.13 39.33 o 44 0 0 4.94 18.08 37.69 o 46 0 0 175.36 193.55 68.83 o 1 1 0 2548.75 2417.91 56.31 o 3 1 0 43510.14 41085.22 409.06 o 5 1 0 68249.55 63072.37 499.36 o 7 1 0 12760.26 11793.86 84.20 o 9 1 0 59.73 103.01 33.60 o 11 1 0 2789.21 2987.62 37.38 o 13 1 0 2901.35 2813.65 43.01 o 15 1 0 170.21 198.19 27.94 o 17 1 0 19.79 42.31 25.43 o 19 1 0 1066.12 1018.91 28.13 o 21 1 0 11829.96 12342.91 110.98 o 23 1 0 45.08 52.67 28.29 o 25 1 0 1535.61 1271.25 26.73 o 27 1 0 1159.15 1235.11 26.57 o 29 1 0 4166.01 4516.05 50.85 o 31 1 0 1495.02 1546.77 41.44 o 33 1 0 0.05 15.04 21.80 o 35 1 0 2.05 45.20 23.12 o 37 1 0 207.28 193.22 34.26 o 39 1 0 1435.85 1448.07 29.22 o 41 1 0 1059.82 1028.92 42.22 o 43 1 0 3180.68 2911.98 73.19 o 45 1 0 158.40 125.05 33.65 o 0 2 0 887.37 776.49 42.92 o 2 2 0 103.99 75.93 27.54 o 4 2 0 1147.46 1070.57 50.48 o 6 2 0 115.82 159.62 39.46 o 8 2 0 586.08 661.19 46.31 o 10 2 0 21028.90 20547.34 106.96 o 12 2 0 3458.33 3486.59 42.67 o 14 2 0 2689.28 2804.25 39.53 o 16 2 0 11.40 12.19 25.00 o 18 2 0 3.82 36.73 28.89 o 20 2 0 191.99 223.20 26.03 o 22 2 0 13359.44 13939.55 73.08 o 24 2 0 881.09 911.65 26.44 o 26 2 0 2353.37 2493.29 38.31 o 28 2 0 466.59 480.76 27.00 o 30 2 0 2560.13 2663.11 34.27 o 32 2 0 4911.32 5001.77 43.06 o 34 2 0 3486.08 3504.18 84.12 o 36 2 0 10.53 43.50 41.94 o 38 2 0 1627.66 1599.32 42.91 o 40 2 0 525.85 572.39 46.81 o 42 2 0 820.59 798.54 34.06 o 44 2 0 290.54 278.61 33.91 o 1 3 0 109.40 148.20 30.75 o 3 3 0 1812.95 1787.66 41.10 o 5 3 0 773.67 661.54 35.88 o 7 3 0 6704.63 6046.49 74.44 o 9 3 0 8150.42 7310.60 79.02 o 11 3 0 9852.90 9499.68 65.35 o 13 3 0 8213.75 8428.81 125.74 o 15 3 0 6.87 48.92 29.97 o 17 3 0 527.35 413.62 26.48 o 19 3 0 6593.41 6976.23 46.66 o 21 3 0 2016.32 1944.52 34.69 o 23 3 0 708.67 773.15 28.28 o 25 3 0 24.25 7.78 26.27 o 27 3 0 725.39 744.86 27.91 o 29 3 0 554.24 508.52 28.47 o 31 3 0 1198.68 1163.63 33.56 o 33 3 0 175.61 176.23 24.31 o 35 3 0 1089.98 1006.34 27.28 o 37 3 0 327.30 346.37 27.51 o 39 3 0 2690.85 2639.73 34.98 o 41 3 0 148.36 147.04 28.04 o 43 3 0 1168.47 1036.21 32.24 o 0 4 0 10.43 25.59 32.02 o 2 4 0 729.24 846.89 30.20 o 4 4 0 8463.77 8952.41 123.06 o 6 4 0 15939.20 16532.69 137.35 o 8 4 0 6763.49 7228.15 126.33 o 10 4 0 6076.91 6045.35 60.57 o 12 4 0 514.39 457.25 35.87 o 14 4 0 9524.40 9752.49 108.92 o 16 4 0 3401.79 3549.63 200.70 o 18 4 0 3238.94 3417.14 45.68 o 20 4 0 9.32 14.85 32.59 o 22 4 0 332.86 323.09 27.31 o 24 4 0 1239.64 1227.54 34.34 o 26 4 0 12.74 4.51 28.60 o 28 4 0 319.25 322.71 26.51 o 30 4 0 3238.30 3356.23 45.83 o 32 4 0 749.82 743.31 44.73 o 34 4 0 149.34 163.19 24.43 o 36 4 0 39.01 34.07 27.32 o 38 4 0 4157.66 4086.81 39.42 o 40 4 0 629.54 635.17 27.75 o 42 4 0 1991.35 1927.71 78.75 o 1 5 0 2867.40 2937.24 33.58 o 3 5 0 22508.36 23367.58 84.65 o 5 5 0 4593.29 5110.76 42.15 o 7 5 0 320.09 402.91 29.29 o 9 5 0 42.38 30.37 32.32 o 11 5 0 2127.78 2315.90 33.41 o 13 5 0 10280.04 10013.10 101.82 o 15 5 0 1148.66 1056.53 37.13 o 17 5 0 2213.34 2156.71 36.69 o 19 5 0 820.07 722.08 31.76 o 21 5 0 5573.06 5965.85 56.14 o 23 5 0 921.66 847.20 31.26 o 25 5 0 106.08 108.00 23.41 o 27 5 0 4043.01 3877.80 79.57 o 29 5 0 6.69 -11.20 33.73 o 31 5 0 952.40 972.82 28.86 o 33 5 0 527.10 572.07 36.04 o 35 5 0 3044.18 2950.48 73.39 o 37 5 0 990.21 982.56 28.56 o 39 5 0 40.10 72.91 28.82 o 41 5 0 3235.47 2943.73 97.57 o 0 6 0 601.37 724.15 57.30 o 2 6 0 30.25 46.91 21.20 o 4 6 0 660.95 710.98 32.52 o 6 6 0 894.78 917.61 32.03 o 8 6 0 11624.93 11650.13 120.48 o 10 6 0 773.04 777.03 33.76 o 12 6 0 1752.75 1753.24 33.52 o 14 6 0 40.78 55.69 25.42 o 16 6 0 4062.17 4302.88 42.44 o 18 6 0 1114.78 1037.95 31.66 o 20 6 0 0.13 41.58 33.43 o 22 6 0 19.30 -12.04 28.66 o 24 6 0 578.88 452.87 27.30 o 26 6 0 570.18 550.90 47.03 o 28 6 0 1461.83 1482.80 90.49 o 30 6 0 143.08 195.75 30.19 o 32 6 0 1335.74 1384.34 34.63 o 34 6 0 488.82 476.58 32.27 o 36 6 0 78.46 78.33 28.71 o 38 6 0 473.74 462.77 28.34 o 1 7 0 3.79 1.93 21.58 o 3 7 0 7025.14 6984.47 56.28 o 5 7 0 6637.96 6629.25 74.18 o 7 7 0 120.98 76.44 28.65 o 9 7 0 931.47 929.72 31.51 o 11 7 0 1626.66 1479.78 28.08 o 13 7 0 5120.56 4911.77 78.00 o 15 7 0 838.40 818.77 36.58 o 17 7 0 644.43 617.65 25.15 o 19 7 0 3969.62 3725.95 35.68 o 21 7 0 263.11 253.68 41.63 o 23 7 0 66.99 67.86 31.70 o 25 7 0 1827.05 1747.99 29.07 o 27 7 0 1663.78 1632.99 34.74 o 29 7 0 0.40 39.44 44.57 o 31 7 0 589.64 554.54 29.62 o 33 7 0 684.20 753.09 60.02 o 35 7 0 764.22 810.03 112.87 o 0 8 0 316.66 225.16 65.22 o 2 8 0 8005.98 7986.75 57.54 o 4 8 0 11.67 40.64 29.90 o 6 8 0 188.85 208.81 27.28 o 8 8 0 2272.15 2116.66 32.69 o 10 8 0 1228.65 985.36 53.82 o 12 8 0 499.01 485.92 26.89 o 14 8 0 322.57 318.33 26.71 o 16 8 0 2.41 21.18 29.37 o 18 8 0 673.52 553.33 31.21 o 20 8 0 480.20 432.78 38.87 o 22 8 0 123.26 123.52 33.78 o 24 8 0 369.34 408.48 31.66 o 26 8 0 1841.26 1980.02 50.16 o 28 8 0 1003.60 910.64 36.13 o 30 8 0 967.10 895.33 39.10 o 32 8 0 21.41 57.64 24.87 o 1 9 0 50.11 60.94 26.04 o 3 9 0 844.18 731.19 32.19 o 5 9 0 104.10 120.30 32.76 o 7 9 0 31.77 66.66 24.25 o 9 9 0 160.36 266.05 27.15 o 11 9 0 185.80 213.08 40.32 o 13 9 0 1149.67 1318.80 37.80 o 15 9 0 63.11 122.67 30.34 o 17 9 0 689.26 709.31 32.73 o 19 9 0 1093.89 1081.70 38.23 o 21 9 0 2360.07 2563.69 80.30 o 23 9 0 31.44 32.09 28.07 o 25 9 0 1.19 12.94 40.09 o 27 9 0 0.01 -12.62 28.76 o 0 10 0 43.33 67.03 43.18 o 2 10 0 285.27 312.44 37.15 o 4 10 0 64.63 68.80 30.51 o 6 10 0 33.58 70.37 24.87 o 8 10 0 202.83 227.28 31.43 o 10 10 0 181.90 219.76 42.72 o 12 10 0 5.79 39.59 32.17 o 14 10 0 6.54 4.66 31.57 o 16 10 0 50.40 52.17 32.09 o 18 10 0 12.05 -8.53 29.22 o 20 10 0 47.49 7.80 30.05 o 22 10 0 26.09 27.17 30.72 o 1 11 0 1.24 2.25 37.65 o 3 11 0 51.82 88.95 37.96 o 5 11 0 1031.96 1072.13 76.06 o 7 11 0 739.98 843.60 56.50 o 9 11 0 175.02 182.44 30.23 o 11 11 0 343.79 315.97 32.38 o 13 11 0 47.25 45.53 38.77 o -45 1 1 890.21 847.93 36.37 o -43 1 1 130.76 137.28 28.64 o -41 1 1 750.00 763.77 36.74 o -39 1 1 22.11 20.70 26.54 o -37 1 1 1884.35 2109.22 54.36 o -35 1 1 28.54 41.60 25.81 o -33 1 1 5.61 48.74 28.65 o -31 1 1 93.22 135.01 25.38 o -29 1 1 3301.92 3415.95 49.10 o -27 1 1 527.26 534.44 22.78 o -25 1 1 1028.98 961.67 40.68 o -23 1 1 5392.66 5796.32 52.65 o -21 1 1 2392.44 2435.81 34.27 o -19 1 1 718.65 765.39 24.42 o -17 1 1 1651.21 1674.68 33.27 o -15 1 1 305.11 295.73 24.98 o -13 1 1 3369.96 3505.41 64.19 o -11 1 1 16212.60 14966.21 77.55 o -9 1 1 5240.24 5102.47 57.99 o -7 1 1 40685.96 38527.17 165.43 o -5 1 1 8820.70 8442.17 173.50 o -3 1 1 43660.18 41077.87 557.23 o -1 1 1 2432.32 2319.79 49.12 o 1 1 1 75648.77 70411.05 333.61 o 3 1 1 612.67 721.11 47.67 o 5 1 1 6983.46 7015.95 88.80 o 7 1 1 20504.43 19459.77 107.88 o 9 1 1 49338.25 48114.69 173.62 o 11 1 1 625.58 540.29 33.24 o 13 1 1 1671.33 1647.40 32.63 o 15 1 1 8683.71 8802.00 59.15 o 17 1 1 4576.43 4516.94 35.00 o 19 1 1 11091.05 11109.53 82.54 o 21 1 1 1951.39 1681.63 32.05 o 23 1 1 959.12 1119.47 31.00 o 25 1 1 710.65 630.19 24.96 o 27 1 1 792.72 876.94 25.94 o 29 1 1 112.09 165.87 29.20 o 31 1 1 6.70 -22.57 21.76 o 33 1 1 650.41 604.07 23.70 o 35 1 1 514.85 556.07 25.34 o 37 1 1 1371.85 1448.27 70.89 o 39 1 1 140.04 124.26 27.84 o 41 1 1 2761.31 2812.17 127.49 o 43 1 1 606.02 646.57 30.39 o 45 1 1 140.27 109.29 30.01 o -44 2 1 10.56 9.95 28.60 o -42 2 1 506.54 481.70 29.45 o -40 2 1 14.85 40.32 27.68 o -38 2 1 342.00 345.93 27.14 o -36 2 1 1310.41 1266.19 30.09 o -34 2 1 74.66 105.51 32.55 o -32 2 1 2313.10 2402.82 81.97 o -30 2 1 102.23 73.96 33.40 o -28 2 1 4782.77 5059.24 84.63 o -26 2 1 77.74 142.86 28.45 o -24 2 1 261.28 217.33 25.66 o -22 2 1 3154.10 3111.86 35.39 o -20 2 1 3075.12 3163.38 35.60 o -18 2 1 67.95 58.44 27.53 o -16 2 1 6484.34 6620.79 101.62 o -14 2 1 8861.43 8560.91 82.39 o -12 2 1 767.94 805.70 36.18 o -10 2 1 6600.84 5985.28 108.21 o -8 2 1 4117.10 3703.83 56.65 o -6 2 1 3570.82 3632.40 63.72 o -4 2 1 758.28 870.93 44.84 o -2 2 1 6369.68 5824.26 64.51 o 0 2 1 41.07 48.73 27.82 o 2 2 1 6234.90 5759.02 55.59 o 4 2 1 27.16 13.78 35.95 o 6 2 1 12721.99 12120.67 207.14 o 8 2 1 22018.26 21560.35 205.47 o 10 2 1 1531.89 1471.14 42.79 o 12 2 1 22726.88 23061.71 105.25 o 14 2 1 840.06 761.58 36.40 o 16 2 1 0.52 33.25 32.59 o 18 2 1 222.74 188.80 24.23 o 20 2 1 2673.74 2591.04 42.62 o 22 2 1 2.48 -7.40 23.74 o 24 2 1 6899.41 7147.57 72.14 o 26 2 1 90.10 101.67 29.17 o 28 2 1 3807.82 3897.09 53.67 o 30 2 1 396.98 375.63 30.07 o 32 2 1 369.15 301.71 28.85 o 34 2 1 4.09 2.33 33.39 o 36 2 1 515.75 516.26 33.27 o 38 2 1 28.02 36.66 27.08 o 40 2 1 154.55 106.85 36.21 o 42 2 1 86.76 80.62 32.33 o 44 2 1 2641.61 2461.89 48.80 o -43 3 1 455.33 440.28 38.67 o -41 3 1 1648.50 1625.65 71.48 o -39 3 1 815.70 842.55 32.41 o -37 3 1 1250.18 1290.45 37.31 o -35 3 1 405.26 439.57 30.86 o -33 3 1 26.80 26.12 25.96 o -31 3 1 692.93 763.80 39.24 o -29 3 1 976.90 914.59 31.82 o -27 3 1 11.17 -35.66 25.94 o -25 3 1 3773.32 3639.06 33.98 o -23 3 1 2353.81 2427.21 49.27 o -21 3 1 151.47 152.40 28.61 o -19 3 1 2017.23 1996.68 34.50 o -17 3 1 4756.69 5107.26 83.28 o -15 3 1 16854.49 17690.94 249.68 o -13 3 1 3636.22 3827.52 138.76 o -11 3 1 3.17 20.70 34.07 o -9 3 1 357.72 344.25 50.40 o -7 3 1 2626.04 2452.23 55.05 o -5 3 1 5643.12 5077.55 49.28 o -3 3 1 2643.53 2517.05 44.44 o -1 3 1 49203.35 44572.15 150.35 o 1 3 1 41910.21 38593.18 151.52 o 3 3 1 6285.70 5886.38 54.35 o 5 3 1 4614.10 4053.52 46.42 o 7 3 1 1720.97 1762.74 46.27 o 9 3 1 26327.79 26291.93 177.82 o 11 3 1 16735.37 16968.67 143.92 o 13 3 1 522.93 444.92 35.50 o 15 3 1 2818.92 2650.76 45.34 o 17 3 1 1110.07 1121.54 32.69 o 19 3 1 1255.32 1286.85 30.34 o 21 3 1 8.69 -20.36 25.30 o 23 3 1 0.72 18.08 27.56 o 25 3 1 1251.98 1601.22 30.32 o 27 3 1 4.11 15.45 33.08 o 29 3 1 1986.62 1908.74 29.34 o 31 3 1 673.63 753.28 31.20 o 33 3 1 4092.98 4242.61 93.73 o 35 3 1 891.49 936.90 30.43 o 37 3 1 537.22 458.23 34.27 o 39 3 1 219.95 239.87 27.72 o 41 3 1 113.98 97.90 25.73 o 43 3 1 409.45 434.50 31.32 o -42 4 1 168.16 175.53 48.63 o -40 4 1 1512.68 1615.82 85.54 o -38 4 1 262.91 284.83 35.56 o -36 4 1 487.15 532.63 28.80 o -34 4 1 2146.72 2137.75 54.00 o -32 4 1 684.87 702.51 30.48 o -30 4 1 1226.06 1194.20 38.96 o -28 4 1 4576.46 4325.59 57.48 o -26 4 1 1030.75 965.49 28.87 o -24 4 1 1685.04 1724.17 45.00 o -22 4 1 2234.78 2475.18 31.25 o -20 4 1 208.02 270.54 26.00 o -18 4 1 298.97 291.82 48.98 o -16 4 1 236.00 271.71 41.29 o -14 4 1 24.60 42.42 35.83 o -12 4 1 1880.97 1931.29 42.46 o -10 4 1 9685.70 9887.01 63.98 o -8 4 1 929.65 711.08 42.85 o -6 4 1 14099.36 14653.19 143.95 o -4 4 1 30375.88 29890.85 205.54 o -2 4 1 0.01 21.22 20.55 o 0 4 1 1739.82 1664.67 27.68 o 2 4 1 615.83 732.87 25.47 o 4 4 1 12019.22 11476.39 89.58 o 6 4 1 872.94 800.48 35.75 o 8 4 1 13661.12 14592.91 66.57 o 10 4 1 1686.69 1471.34 34.34 o 12 4 1 4943.87 4977.56 54.69 o 14 4 1 1951.41 2006.47 40.48 o 16 4 1 5.06 24.18 27.48 o 18 4 1 1096.19 1069.73 31.74 o 20 4 1 1016.37 959.88 34.17 o 22 4 1 962.22 988.44 48.13 o 24 4 1 7.91 35.32 25.69 o 26 4 1 14.47 41.74 28.41 o 28 4 1 1437.71 1332.19 32.68 o 30 4 1 170.50 151.90 26.17 o 32 4 1 2968.04 2849.23 36.21 o 34 4 1 617.33 711.27 31.19 o 36 4 1 8.32 47.78 35.72 o 38 4 1 60.04 38.57 27.77 o 40 4 1 1.33 13.64 28.32 o 42 4 1 746.43 707.22 31.06 o -41 5 1 480.05 429.73 28.19 o -39 5 1 858.45 792.71 34.49 o -37 5 1 340.71 296.87 28.10 o -35 5 1 120.10 151.52 30.64 o -33 5 1 2170.88 2153.93 30.67 o -31 5 1 250.31 290.01 30.47 o -29 5 1 50.29 61.23 26.06 o -27 5 1 5586.45 5623.76 134.14 o -25 5 1 3351.24 3105.98 34.18 o -23 5 1 1091.41 1071.02 35.62 o -21 5 1 486.66 437.19 42.65 o -19 5 1 55.06 117.35 48.72 o -17 5 1 76.77 125.04 28.57 o -15 5 1 457.36 525.03 42.15 o -13 5 1 98.41 168.49 25.93 o -11 5 1 2590.78 2479.35 38.78 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