#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2216449.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_2216449_Fobs loop_ _publ_author_name 'Wu, Xiang-Xia' 'Guo, Zhen-Duo' _publ_section_title ; 1-(N-Cyanoguanyl)-3,5-dimethyl-1,2,4-triazole ; _journal_coeditor_code FL2172 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o4747 _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 132.266 _cell_angle_gamma 90.000 _cell_length_a 19.7847 _cell_length_b 7.5085 _cell_length_c 14.4577 _exptl_crystal_F_000 688.00 _reflns_d_resolution_high 0.8300 _[local]_cod_data_source_file fl2172Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' _w071006a' _shelx_refln_list_code 4 _shelx_f_calc_maximum 218.55 _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 11125.61 10154.33 50.65 o 6 0 0 645.52 753.04 14.82 o 8 0 0 2784.30 2890.37 39.74 o 10 0 0 2517.31 2939.78 38.14 o 12 0 0 4930.02 5223.13 48.03 o 14 0 0 60.10 81.10 7.84 o 16 0 0 44.15 30.64 6.57 o 1 1 0 50.42 52.77 1.69 o 3 1 0 1462.01 1352.37 10.50 o 5 1 0 149.60 129.58 4.08 o 7 1 0 2079.77 2070.10 17.19 o 9 1 0 0.32 8.80 2.24 o 11 1 0 465.13 416.30 9.88 o 13 1 0 7.83 10.15 2.42 o 15 1 0 736.54 705.33 14.37 o 17 1 0 1.49 8.70 6.22 o 0 2 0 25872.30 23881.43 58.82 o 2 2 0 14380.66 14170.51 48.76 o 4 2 0 1743.07 1745.49 15.55 o 6 2 0 1981.51 1950.28 13.35 o 8 2 0 61.70 70.97 4.11 o 10 2 0 920.28 973.54 13.87 o 12 2 0 546.98 556.78 10.75 o 14 2 0 636.48 644.20 20.86 o 16 2 0 22.27 24.70 8.35 o 1 3 0 187.99 222.03 5.77 o 3 3 0 143.05 117.56 4.02 o 5 3 0 3620.83 3761.26 32.22 o 7 3 0 1168.34 1192.01 24.21 o 9 3 0 13.27 14.38 5.02 o 11 3 0 149.15 136.16 10.63 o 13 3 0 279.57 249.89 8.30 o 15 3 0 397.39 392.15 22.53 o 0 4 0 2087.83 1948.58 24.59 o 2 4 0 389.26 366.46 7.94 o 4 4 0 1373.02 1452.16 12.93 o 6 4 0 813.10 846.63 16.69 o 8 4 0 43.95 40.48 4.61 o 10 4 0 754.88 757.03 18.43 o 12 4 0 151.10 148.71 11.61 o 14 4 0 43.23 38.23 7.11 o 1 5 0 131.64 113.82 6.12 o 3 5 0 19.29 16.47 2.99 o 5 5 0 306.20 311.69 8.35 o 7 5 0 489.74 493.77 17.11 o 9 5 0 8.08 8.77 3.38 o 11 5 0 69.34 72.74 10.85 o 13 5 0 1.39 12.39 8.96 o 0 6 0 178.14 188.60 12.74 o 2 6 0 5.41 10.53 4.74 o 4 6 0 243.11 241.64 9.64 o 6 6 0 630.15 714.75 19.04 o 8 6 0 37.10 35.25 8.07 o 10 6 0 11.01 23.78 13.81 o 12 6 0 41.49 20.46 8.98 o 1 7 0 32.31 28.90 7.62 o 3 7 0 63.02 71.62 8.23 o 5 7 0 3.71 -1.39 4.57 o 7 7 0 268.00 307.24 22.24 o 9 7 0 114.96 112.79 14.37 o 11 7 0 273.26 300.45 21.18 o 0 8 0 26.49 16.00 5.85 o 2 8 0 0.06 13.97 5.62 o 4 8 0 10.69 13.84 6.13 o 6 8 0 11.26 18.29 15.40 o 8 8 0 17.12 21.69 9.33 o 1 9 0 110.71 107.65 11.48 o -17 1 1 88.94 82.52 9.46 o -15 1 1 2053.92 2093.72 31.95 o -13 1 1 1777.90 1708.15 17.74 o -11 1 1 24.42 12.19 2.40 o -9 1 1 2272.16 2447.91 20.74 o -7 1 1 5917.41 5963.39 25.51 o -5 1 1 908.69 675.03 7.93 o -3 1 1 15.71 19.44 3.70 o -1 1 1 179.00 186.95 3.28 o 1 1 1 475.57 496.87 5.56 o 3 1 1 6118.36 5521.01 21.18 o 5 1 1 2.20 5.81 1.76 o 7 1 1 243.98 288.99 6.58 o 9 1 1 186.58 161.92 6.22 o 11 1 1 2941.18 2947.57 25.92 o 13 1 1 402.67 404.34 11.40 o 15 1 1 884.23 890.43 22.61 o -18 2 1 6.59 13.84 5.70 o -16 2 1 2.79 1.49 3.28 o -14 2 1 12.57 9.88 2.29 o -12 2 1 511.15 478.47 11.55 o -10 2 1 1124.74 1203.43 13.33 o -8 2 1 880.86 875.45 9.80 o -6 2 1 774.58 723.44 7.50 o -4 2 1 6444.79 6087.17 23.12 o -2 2 1 3638.65 3334.90 15.36 o 0 2 1 29281.92 27674.15 78.42 o 2 2 1 77.32 72.25 3.21 o 4 2 1 3235.61 3280.88 23.39 o 6 2 1 1398.01 1589.20 12.26 o 8 2 1 73.85 71.74 4.37 o 10 2 1 951.36 1066.55 16.97 o 12 2 1 24.76 21.76 3.71 o 14 2 1 120.34 146.92 11.09 o 16 2 1 0.21 5.47 5.69 o -17 3 1 130.78 127.12 15.31 o -15 3 1 55.45 47.36 4.92 o -13 3 1 1235.28 1242.20 16.64 o -11 3 1 202.82 184.82 6.48 o -9 3 1 107.12 108.99 3.82 o -7 3 1 597.38 543.74 5.70 o -5 3 1 38.46 33.58 3.12 o -3 3 1 808.26 716.67 9.06 o -1 3 1 461.85 455.55 7.68 o 1 3 1 132.02 61.44 3.77 o 3 3 1 458.74 475.79 27.56 o 5 3 1 18.32 34.34 4.02 o 7 3 1 746.81 772.88 17.08 o 9 3 1 21.32 27.13 4.58 o 11 3 1 29.51 29.52 5.88 o 13 3 1 907.09 930.29 33.89 o 15 3 1 6.84 12.78 9.72 o -16 4 1 2.01 11.06 7.02 o -14 4 1 478.61 470.84 17.99 o -12 4 1 5.51 6.23 5.33 o -10 4 1 30.76 40.33 5.81 o -8 4 1 347.59 350.99 11.87 o -6 4 1 0.27 9.42 2.68 o -4 4 1 66.96 72.27 4.26 o -2 4 1 452.05 452.18 9.33 o 0 4 1 63.32 78.53 4.89 o 2 4 1 1282.65 1497.22 13.92 o 4 4 1 98.83 138.12 5.37 o 6 4 1 615.74 709.02 15.43 o 8 4 1 84.15 83.17 7.32 o 10 4 1 143.59 140.81 11.21 o 12 4 1 9.01 9.60 7.61 o 14 4 1 29.40 22.22 11.45 o -15 5 1 150.48 167.77 16.21 o -13 5 1 31.56 27.77 8.33 o -11 5 1 57.67 47.43 6.82 o -9 5 1 165.93 154.69 10.43 o -7 5 1 37.42 40.48 4.45 o -5 5 1 823.19 717.50 12.99 o -3 5 1 240.41 244.01 8.15 o -1 5 1 119.79 165.43 7.09 o 1 5 1 102.28 120.29 6.57 o 3 5 1 25.27 20.84 2.74 o 5 5 1 389.99 334.54 12.33 o 7 5 1 0.47 4.68 6.39 o 9 5 1 338.32 344.56 22.74 o 11 5 1 612.78 668.55 27.24 o 13 5 1 463.72 484.89 23.72 o -14 6 1 5.61 18.25 6.07 o -12 6 1 53.68 62.78 12.00 o -10 6 1 274.90 283.91 21.94 o -8 6 1 78.14 89.99 10.68 o -6 6 1 521.17 554.20 18.35 o -4 6 1 17.92 20.25 3.82 o -2 6 1 75.48 86.85 8.43 o 0 6 1 70.68 58.21 5.32 o 2 6 1 6.88 15.72 3.88 o 4 6 1 1.15 7.10 4.69 o 6 6 1 40.32 33.42 5.92 o 8 6 1 8.86 24.14 8.33 o 10 6 1 70.38 56.15 11.04 o 12 6 1 5.02 14.77 8.49 o -11 7 1 116.03 118.18 14.41 o -9 7 1 6.35 7.84 6.71 o -7 7 1 12.43 4.61 4.29 o -5 7 1 1.00 -1.81 6.40 o -3 7 1 28.69 24.59 4.73 o -1 7 1 2.43 17.97 4.07 o 1 7 1 296.23 300.38 12.73 o 3 7 1 9.22 7.77 2.77 o 5 7 1 5.36 4.19 5.31 o 7 7 1 5.54 14.78 8.04 o 9 7 1 8.31 12.86 10.27 o -8 8 1 80.26 86.56 15.15 o -6 8 1 81.78 83.13 14.74 o -4 8 1 77.44 98.99 12.56 o -2 8 1 16.83 19.62 5.37 o 0 8 1 18.43 17.66 5.64 o 2 8 1 0.06 15.49 3.60 o 4 8 1 176.65 166.28 16.88 o 6 8 1 30.96 52.64 17.97 o -1 9 1 15.13 12.67 6.31 o -18 0 2 137.09 159.70 14.68 o -16 0 2 222.50 201.72 11.26 o -14 0 2 1399.81 1600.62 27.31 o -12 0 2 809.56 833.53 16.88 o -10 0 2 300.80 401.95 9.77 o -8 0 2 246.04 318.08 7.57 o -6 0 2 1915.97 1740.63 12.65 o -4 0 2 35167.94 32120.82 119.95 o 0 0 2 175.69 164.29 5.33 o 2 0 2 229.92 250.67 8.23 o 4 0 2 6336.43 6744.47 38.45 o 6 0 2 1854.68 2232.81 30.19 o 8 0 2 752.22 700.64 16.72 o 10 0 2 518.91 489.57 17.15 o 12 0 2 412.92 459.66 16.03 o 14 0 2 78.17 75.19 12.21 o -19 1 2 6.16 10.87 5.94 o -17 1 2 98.06 99.95 6.92 o -15 1 2 201.79 183.55 6.88 o -13 1 2 39.10 44.03 3.94 o -11 1 2 105.58 146.99 5.56 o -9 1 2 0.38 7.36 1.65 o -7 1 2 62.72 62.04 3.29 o -5 1 2 5988.35 5779.10 17.09 o -3 1 2 2032.54 1969.67 9.99 o -1 1 2 1440.98 1488.23 9.20 o 1 1 2 4168.05 3805.43 16.59 o 3 1 2 2534.52 2697.84 15.06 o 5 1 2 61.59 83.79 3.99 o 7 1 2 24.28 20.36 2.59 o 9 1 2 49.65 64.47 4.75 o 11 1 2 1061.29 1064.06 15.91 o 13 1 2 66.03 43.04 9.22 o 15 1 2 0.55 8.08 3.90 o -18 2 2 197.17 177.99 13.77 o -16 2 2 1.48 8.70 2.57 o -14 2 2 563.68 572.18 10.46 o -12 2 2 173.81 193.32 6.41 o -10 2 2 452.48 464.00 8.52 o -8 2 2 31.35 40.14 2.90 o -6 2 2 75.40 62.40 3.50 o -4 2 2 349.78 337.80 6.34 o -2 2 2 47764.34 43988.18 129.35 o 0 2 2 5327.58 4809.96 33.24 o 2 2 2 1281.07 1142.67 9.11 o 4 2 2 1204.57 1296.33 10.55 o 6 2 2 1328.80 1338.90 11.97 o 8 2 2 0.01 4.50 2.79 o 10 2 2 956.02 976.97 17.57 o 12 2 2 146.94 148.30 8.31 o 14 2 2 4.73 12.77 4.12 o -17 3 2 76.60 74.02 10.80 o -15 3 2 42.19 43.41 4.96 o -13 3 2 496.69 493.33 9.46 o -11 3 2 84.25 86.92 4.54 o -9 3 2 17.31 26.61 3.08 o -7 3 2 1117.89 1191.89 11.88 o -5 3 2 0.41 3.28 2.45 o -3 3 2 3295.41 3220.04 19.90 o -1 3 2 744.00 790.01 9.87 o 1 3 2 42.18 42.63 3.05 o 3 3 2 38.14 28.47 3.89 o 5 3 2 1937.20 2025.28 26.95 o 7 3 2 33.84 48.44 5.70 o 9 3 2 425.70 420.53 13.62 o 11 3 2 0.45 9.39 7.59 o 13 3 2 159.81 168.59 14.95 o -16 4 2 35.83 20.80 7.27 o -14 4 2 13.53 14.66 5.07 o -12 4 2 337.53 344.78 12.80 o -10 4 2 209.65 192.91 7.21 o -8 4 2 1202.19 1231.45 15.51 o -6 4 2 1441.51 1372.66 13.99 o -4 4 2 68.57 69.32 5.01 o -2 4 2 4010.13 4173.51 25.04 o 0 4 2 2234.87 2420.38 19.47 o 2 4 2 13.82 22.04 2.82 o 4 4 2 530.33 497.62 13.14 o 6 4 2 5.31 6.60 6.85 o 8 4 2 84.70 66.42 8.65 o 10 4 2 50.18 36.02 11.82 o 12 4 2 25.13 17.21 13.83 o -15 5 2 0.01 2.55 3.75 o -13 5 2 287.07 232.91 13.40 o -11 5 2 274.15 263.70 12.14 o -9 5 2 725.95 775.83 9.25 o -7 5 2 14.08 22.70 3.04 o -5 5 2 101.57 89.47 5.77 o -3 5 2 45.35 38.74 4.64 o -1 5 2 52.23 61.14 4.88 o 1 5 2 947.91 990.07 14.03 o 3 5 2 119.78 121.13 5.63 o 5 5 2 233.48 251.56 16.30 o 7 5 2 829.07 849.01 27.01 o 9 5 2 59.52 66.02 9.01 o 11 5 2 7.63 16.50 5.62 o -14 6 2 473.38 530.64 48.48 o -12 6 2 7.67 5.18 7.23 o -10 6 2 33.94 25.55 6.05 o -8 6 2 0.94 0.38 5.16 o -6 6 2 0.03 8.53 2.72 o -4 6 2 59.13 64.65 6.08 o -2 6 2 449.78 466.17 13.20 o 0 6 2 126.18 118.76 8.51 o 2 6 2 122.83 131.33 7.91 o 4 6 2 276.90 284.31 7.43 o 6 6 2 6.83 15.34 7.17 o 8 6 2 165.99 171.42 17.16 o 10 6 2 40.57 42.23 26.56 o -11 7 2 46.13 39.82 8.10 o -9 7 2 68.81 69.53 13.66 o -7 7 2 232.24 255.94 14.90 o -5 7 2 163.31 176.74 16.14 o -3 7 2 133.49 124.75 8.36 o -1 7 2 40.09 33.41 4.27 o 1 7 2 9.08 14.68 3.19 o 3 7 2 19.23 17.06 3.49 o 5 7 2 484.60 475.16 25.08 o 7 7 2 284.98 283.39 22.13 o 9 7 2 90.36 88.50 21.89 o -8 8 2 71.25 58.46 16.00 o -6 8 2 53.76 65.94 11.23 o -4 8 2 2.76 11.00 7.61 o -2 8 2 37.19 35.42 5.14 o 0 8 2 53.39 52.52 8.64 o 2 8 2 7.65 8.97 4.19 o 4 8 2 120.67 136.72 19.16 o 6 8 2 0.00 18.52 8.90 o -19 1 3 1.61 21.96 7.24 o -17 1 3 1714.83 1784.69 22.74 o -15 1 3 1402.14 1392.82 19.01 o -13 1 3 113.18 122.22 5.26 o -11 1 3 319.02 330.70 6.53 o -9 1 3 5106.74 5500.95 29.06 o -7 1 3 2498.30 2523.93 12.28 o -5 1 3 2676.33 2259.77 13.78 o -3 1 3 0.03 26.36 4.07 o -1 1 3 1199.67 929.20 9.31 o 1 1 3 2752.27 2759.00 18.21 o 3 1 3 2514.43 2684.53 17.53 o 5 1 3 90.18 73.97 4.50 o 7 1 3 77.34 78.15 4.84 o 9 1 3 677.95 641.92 12.16 o 11 1 3 179.38 169.88 9.59 o 13 1 3 484.76 469.83 21.81 o -18 2 3 196.60 208.95 12.97 o -16 2 3 195.68 206.46 7.83 o -14 2 3 1085.04 1151.27 14.69 o -12 2 3 501.15 470.79 9.14 o -10 2 3 2.84 6.20 2.05 o -8 2 3 1281.06 1385.54 11.91 o -6 2 3 44.69 52.85 3.34 o -4 2 3 17219.77 17026.92 52.11 o -2 2 3 7023.72 6565.47 29.97 o 0 2 3 99.36 127.01 4.91 o 2 2 3 588.90 593.75 8.15 o 4 2 3 457.76 479.73 7.77 o 6 2 3 515.17 513.17 9.28 o 8 2 3 2031.71 2040.80 28.81 o 10 2 3 156.97 155.53 7.97 o 12 2 3 11.81 2.16 4.23 o 14 2 3 108.07 122.02 14.42 o -19 3 3 189.01 171.84 17.31 o -17 3 3 238.59 233.60 16.89 o -15 3 3 978.56 961.82 15.98 o -13 3 3 181.02 178.08 8.26 o -11 3 3 398.95 417.23 8.78 o -9 3 3 2951.82 3149.98 19.28 o -7 3 3 1773.35 1667.78 15.80 o -5 3 3 82.78 107.66 5.08 o -3 3 3 1284.70 1200.12 12.40 o -1 3 3 247.61 254.24 6.38 o 1 3 3 108.05 71.98 3.99 o 3 3 3 380.76 312.61 10.22 o 5 3 3 112.54 96.20 9.23 o 7 3 3 840.35 828.68 19.49 o 9 3 3 732.67 700.58 23.27 o 11 3 3 1822.21 1974.99 49.74 o 13 3 3 95.24 106.01 13.98 o -18 4 3 219.66 226.48 21.04 o -16 4 3 37.75 43.78 7.22 o -14 4 3 1.53 6.24 3.42 o -12 4 3 109.57 122.19 7.14 o -10 4 3 424.17 392.76 8.82 o -8 4 3 19.49 28.61 3.25 o -6 4 3 0.01 8.56 2.19 o -4 4 3 4.53 6.79 8.66 o -2 4 3 7961.65 8046.38 34.02 o 0 4 3 1674.85 1667.02 15.66 o 2 4 3 818.01 867.06 11.91 o 4 4 3 502.47 493.63 15.58 o 6 4 3 459.29 450.53 15.62 o 8 4 3 717.58 734.15 34.76 o 10 4 3 594.24 613.02 26.31 o 12 4 3 8.02 14.11 5.47 o -17 5 3 14.32 5.96 7.43 o -15 5 3 9.94 24.30 6.10 o -13 5 3 15.83 21.16 5.30 o -11 5 3 317.28 330.64 7.56 o -9 5 3 66.66 74.03 5.78 o -7 5 3 205.65 222.90 8.28 o -5 5 3 730.78 732.30 12.83 o -3 5 3 338.58 326.96 9.52 o -1 5 3 83.02 84.79 6.10 o 1 5 3 133.74 112.62 6.29 o 3 5 3 58.26 68.25 7.92 o 5 5 3 19.08 18.25 5.58 o 7 5 3 183.71 155.18 14.65 o 9 5 3 430.48 439.17 25.95 o 11 5 3 473.74 470.67 25.33 o -14 6 3 156.42 180.60 28.84 o -12 6 3 87.21 75.14 10.91 o -10 6 3 270.85 265.44 10.94 o -8 6 3 241.75 241.17 9.54 o -6 6 3 259.92 272.82 10.19 o -4 6 3 25.53 22.49 4.96 o -2 6 3 57.82 68.31 5.91 o 0 6 3 277.79 296.07 10.74 o 2 6 3 15.79 11.88 2.87 o 4 6 3 119.56 122.83 13.70 o 6 6 3 6.49 8.17 5.84 o 8 6 3 216.00 202.58 18.06 o 10 6 3 6.22 7.59 6.73 o -13 7 3 18.23 25.63 7.31 o -11 7 3 87.67 70.11 19.08 o -9 7 3 100.64 100.36 8.72 o -7 7 3 183.02 166.73 10.77 o -5 7 3 242.84 232.20 12.20 o -3 7 3 262.66 283.18 14.56 o -1 7 3 212.12 246.65 13.34 o 1 7 3 50.78 58.21 6.47 o 3 7 3 0.13 7.81 4.01 o 5 7 3 369.51 397.45 27.08 o 7 7 3 222.50 239.94 19.48 o -10 8 3 1.17 8.11 13.99 o -8 8 3 12.19 20.75 6.60 o -6 8 3 0.00 3.75 4.96 o -4 8 3 1.88 7.34 6.63 o -2 8 3 0.01 9.08 11.55 o 0 8 3 92.47 80.95 11.04 o 2 8 3 25.43 16.56 5.70 o 4 8 3 41.41 78.50 20.63 o -20 0 4 70.05 67.42 18.57 o -18 0 4 480.81 446.75 14.56 o -16 0 4 6.44 14.83 4.11 o -14 0 4 691.15 621.62 13.52 o -12 0 4 587.08 437.97 9.27 o -10 0 4 1370.05 1390.98 19.10 o -8 0 4 3465.49 3246.90 84.61 o -6 0 4 24.28 18.01 4.44 o -4 0 4 753.34 794.13 13.17 o -2 0 4 767.32 627.99 11.50 o 0 0 4 1851.02 1862.31 23.02 o 2 0 4 8629.47 9146.49 93.89 o 4 0 4 2727.10 2849.88 43.05 o 6 0 4 443.09 436.32 15.11 o 8 0 4 840.27 812.29 19.63 o 10 0 4 254.12 261.39 19.57 o 12 0 4 6.21 1.25 6.81 o -19 1 4 240.05 226.95 16.21 o -17 1 4 8.11 6.91 2.00 o -15 1 4 120.50 126.74 5.25 o -13 1 4 5.76 6.95 2.56 o -11 1 4 115.47 67.24 3.95 o -9 1 4 596.30 586.85 5.83 o -7 1 4 9620.62 10025.99 39.22 o -5 1 4 1511.67 1494.96 11.21 o -3 1 4 365.80 335.90 6.76 o -1 1 4 325.73 300.00 6.75 o 1 1 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