#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:24:28 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181017 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/97/2209707.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_2209707_Fobs loop_ _publ_author_name 'Wang, Peng' 'Ma, Jian Ping' 'Huang, Ru-Qi' 'Dong, Yu-Bin' _publ_section_title ; 3,3'-(4-Amino-4H-1,2,4-triazole-3,5-diyl)dibenzoic acid ; _journal_coeditor_code XU2046 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2791 _journal_page_last o2792 _journal_volume 62 _journal_year 2006 _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 104.038 _cell_angle_gamma 90.000 _cell_length_a 36.9189 _cell_length_b 7.4659 _cell_length_c 10.8679 _exptl_crystal_F_000 1344.00 _reflns_d_resolution_high 0.8334 _cod_data_source_file xu2046Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 60418c in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 512.48 _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 2 0 0 1923.80 -1.12 1.12 o 4 0 0 8524.63 8405.50 155.92 o 6 0 0 16399.72 17980.96 325.42 o 8 0 0 15210.53 16347.01 301.05 o 10 0 0 1631.87 1859.40 52.34 o 12 0 0 12792.51 13059.32 253.54 o 14 0 0 458.95 403.69 28.08 o 16 0 0 1460.53 1229.76 47.11 o 18 0 0 2957.52 2958.61 85.23 o 20 0 0 2956.25 2606.69 80.64 o 22 0 0 63.28 94.46 19.60 o 24 0 0 2.63 0.48 12.86 o 26 0 0 8.93 14.60 15.78 o 28 0 0 919.24 790.03 89.31 o 30 0 0 7.53 -9.81 24.65 o 32 0 0 2.29 21.73 34.19 o 34 0 0 542.66 565.29 91.96 o 36 0 0 40.59 102.56 49.03 o 38 0 0 302.28 334.46 83.22 o 40 0 0 834.13 992.25 134.90 o 42 0 0 221.31 279.33 85.87 o 1 1 0 21776.90 23184.40 411.51 o 3 1 0 2083.65 2031.24 40.21 o 5 1 0 285.92 349.85 15.99 o 7 1 0 21404.04 22595.42 335.98 o 9 1 0 19390.03 19948.51 235.49 o 11 1 0 26183.91 26166.27 306.52 o 13 1 0 1367.07 1397.31 52.64 o 15 1 0 2602.92 2511.08 52.29 o 17 1 0 129.78 125.55 13.92 o 19 1 0 1720.60 1688.19 44.28 o 21 1 0 2858.30 2699.71 61.01 o 23 1 0 50.81 26.06 18.97 o 25 1 0 83.31 153.83 17.84 o 27 1 0 843.83 877.49 54.43 o 29 1 0 63.20 100.56 28.15 o 31 1 0 34.39 59.98 26.42 o 33 1 0 285.08 276.68 46.49 o 35 1 0 19.74 39.50 28.26 o 37 1 0 90.14 90.06 33.92 o 39 1 0 288.44 332.42 55.64 o 41 1 0 58.06 85.33 45.32 o 0 2 0 11564.14 11229.84 309.81 o 2 2 0 6106.74 5878.35 126.55 o 4 2 0 518.21 536.60 37.10 o 6 2 0 468.25 401.04 22.39 o 8 2 0 6459.01 6291.24 114.73 o 10 2 0 27.61 28.12 15.00 o 12 2 0 1417.70 1398.22 45.49 o 14 2 0 193.21 176.50 15.68 o 16 2 0 107.98 106.94 13.68 o 18 2 0 82.77 137.41 16.36 o 20 2 0 874.34 1006.51 48.42 o 22 2 0 2373.70 2231.17 68.17 o 24 2 0 276.75 268.57 29.25 o 26 2 0 774.29 832.72 49.63 o 28 2 0 373.35 354.43 68.91 o 30 2 0 253.43 183.96 36.34 o 32 2 0 63.32 56.34 47.44 o 34 2 0 19.75 5.10 27.72 o 36 2 0 2.40 23.72 28.76 o 38 2 0 26.88 28.05 51.81 o 40 2 0 2.69 26.79 35.68 o 1 3 0 4958.25 5258.76 126.85 o 3 3 0 244.77 308.86 29.35 o 5 3 0 30.62 27.52 11.20 o 7 3 0 20.25 12.13 13.91 o 9 3 0 416.79 417.24 28.76 o 11 3 0 1.53 9.46 9.94 o 13 3 0 476.08 558.68 35.21 o 15 3 0 1100.25 999.18 42.90 o 17 3 0 42.56 67.22 16.08 o 19 3 0 91.50 92.18 15.67 o 21 3 0 14.78 16.92 17.98 o 23 3 0 42.22 85.24 19.40 o 25 3 0 336.22 371.16 35.66 o 27 3 0 31.78 67.39 20.09 o 29 3 0 103.41 46.09 26.47 o 31 3 0 0.72 8.30 55.52 o 33 3 0 9.41 -9.70 41.61 o 35 3 0 11.77 2.05 28.85 o 37 3 0 23.41 17.28 34.06 o 39 3 0 70.62 81.68 38.07 o 0 4 0 2.87 -6.63 21.73 o 2 4 0 104.07 143.12 25.48 o 4 4 0 1694.29 1677.16 104.80 o 6 4 0 1269.80 1418.61 52.83 o 8 4 0 441.86 459.83 36.07 o 10 4 0 363.17 360.96 33.17 o 12 4 0 3.00 10.75 17.23 o 14 4 0 37.78 28.85 14.71 o 16 4 0 205.17 248.33 37.54 o 18 4 0 192.44 222.75 27.98 o 20 4 0 44.64 71.24 19.73 o 22 4 0 181.15 186.86 27.17 o 24 4 0 2.67 5.26 16.72 o 26 4 0 47.56 73.47 34.18 o 28 4 0 104.92 147.05 35.37 o 30 4 0 99.04 120.09 34.86 o 32 4 0 142.18 193.30 42.42 o 34 4 0 5.62 9.39 33.95 o 36 4 0 59.46 31.46 40.55 o 38 4 0 2.12 11.99 34.83 o 1 5 0 0.39 30.06 20.54 o 3 5 0 443.62 584.71 44.70 o 5 5 0 814.43 901.41 53.28 o 7 5 0 818.83 826.55 59.67 o 9 5 0 189.67 156.47 27.13 o 11 5 0 426.05 435.24 40.92 o 13 5 0 235.49 192.16 50.16 o 15 5 0 1367.43 1328.75 158.75 o 17 5 0 369.68 338.92 44.18 o 19 5 0 549.88 547.34 46.24 o 21 5 0 1966.72 1897.87 73.20 o 23 5 0 147.32 181.57 43.66 o 25 5 0 8.53 23.08 21.63 o 27 5 0 36.34 65.84 25.58 o 29 5 0 505.98 492.81 60.68 o 31 5 0 140.44 153.97 48.10 o 33 5 0 0.39 9.49 33.49 o 35 5 0 86.67 150.35 45.72 o 0 6 0 6009.15 5294.64 224.47 o 2 6 0 405.86 417.23 44.63 o 4 6 0 949.48 1043.28 64.19 o 6 6 0 2043.15 1906.54 135.44 o 8 6 0 314.60 369.64 46.37 o 10 6 0 1056.46 1027.57 74.26 o 12 6 0 1138.02 1160.03 68.43 o 14 6 0 1198.13 1167.12 69.64 o 16 6 0 3605.83 3611.69 334.25 o 18 6 0 46.19 73.34 35.34 o 20 6 0 147.85 61.81 34.65 o 22 6 0 6.97 -8.83 24.69 o 24 6 0 249.60 388.97 53.85 o 26 6 0 222.77 289.41 72.35 o 28 6 0 57.29 120.32 60.16 o 30 6 0 0.52 -13.25 44.79 o 1 7 0 232.12 249.77 45.44 o 3 7 0 122.97 165.97 32.89 o 5 7 0 1367.53 1478.29 81.86 o 7 7 0 451.73 453.92 49.81 o 9 7 0 9.12 -15.74 27.62 o 11 7 0 59.63 86.41 41.34 o 13 7 0 8.40 33.48 39.49 o 15 7 0 10.35 30.25 89.84 o 17 7 0 104.84 35.61 105.21 o 19 7 0 25.12 89.70 42.24 o 21 7 0 147.76 353.35 138.47 o 23 7 0 111.13 218.33 66.47 o 25 7 0 0.45 -16.20 47.07 o 0 8 0 95.93 153.18 62.02 o 2 8 0 183.60 232.31 54.56 o 4 8 0 76.04 125.68 44.98 o 6 8 0 455.28 422.01 71.65 o 8 8 0 133.98 184.99 69.17 o 10 8 0 180.64 333.93 92.76 o 12 8 0 0.00 102.56 69.97 o 14 8 0 121.49 155.04 72.35 o 16 8 0 1.41 53.80 51.68 o 18 8 0 7.72 6.73 45.54 o -43 1 1 62.56 75.08 43.79 o -41 1 1 36.23 28.20 35.78 o -39 1 1 4.30 26.36 50.88 o -37 1 1 36.51 2.43 28.83 o -35 1 1 19.00 12.91 54.20 o -33 1 1 102.27 44.59 51.68 o -31 1 1 999.01 1022.09 59.75 o -29 1 1 594.53 607.06 55.01 o -27 1 1 597.40 591.06 48.24 o -25 1 1 169.14 174.88 20.44 o -23 1 1 0.05 14.31 10.95 o -21 1 1 376.57 412.58 28.10 o -19 1 1 9.84 18.89 9.57 o -17 1 1 11.41 26.98 9.75 o -15 1 1 7615.94 7570.16 236.48 o -13 1 1 2331.71 2474.08 79.76 o -11 1 1 266.05 260.91 13.11 o -9 1 1 114235.03 125357.82 1545.13 o -7 1 1 2485.85 2728.34 47.77 o -5 1 1 3400.09 3275.00 111.55 o -3 1 1 11998.54 11791.80 256.94 o -1 1 1 32593.64 34502.14 500.21 o 1 1 1 95.80 96.59 9.27 o 3 1 1 6662.36 6457.83 177.04 o 5 1 1 213.06 275.84 15.15 o 7 1 1 277.58 314.12 30.41 o 9 1 1 54.26 46.78 8.39 o 11 1 1 2415.45 2170.67 44.42 o 13 1 1 946.32 822.29 30.91 o 15 1 1 1900.82 1942.00 63.19 o 17 1 1 944.43 902.09 30.05 o 19 1 1 4218.05 4098.66 76.91 o 21 1 1 2451.86 2284.86 53.36 o 23 1 1 92.95 134.88 15.94 o 25 1 1 288.26 265.69 38.70 o 27 1 1 276.94 328.04 44.78 o 29 1 1 48.08 100.34 29.25 o 31 1 1 815.96 776.57 120.06 o 33 1 1 284.98 220.37 42.30 o 35 1 1 46.46 55.39 34.72 o 37 1 1 424.80 381.96 60.20 o 39 1 1 158.16 105.69 42.03 o 41 1 1 102.89 114.17 60.16 o -42 2 1 55.52 56.42 39.32 o -40 2 1 71.98 37.67 35.46 o -38 2 1 26.65 66.57 33.58 o -36 2 1 315.22 351.10 80.30 o -34 2 1 107.01 93.55 33.39 o -32 2 1 136.22 171.51 41.34 o -30 2 1 121.83 122.74 22.27 o -28 2 1 67.66 35.86 15.27 o -26 2 1 106.73 105.18 25.73 o -24 2 1 244.39 252.54 23.43 o -22 2 1 3329.47 3092.95 121.72 o -20 2 1 819.80 806.39 67.67 o -18 2 1 352.07 449.74 47.36 o -16 2 1 5027.09 4655.65 74.79 o -14 2 1 1336.13 1306.76 48.91 o -12 2 1 1366.95 1565.70 57.45 o -10 2 1 1251.39 1214.48 56.19 o -8 2 1 4493.19 4456.53 95.55 o -6 2 1 2969.21 3051.71 65.04 o -4 2 1 335.46 388.54 20.82 o -2 2 1 1319.26 1362.07 37.21 o 0 2 1 2795.81 2744.89 59.68 o 2 2 1 105.62 104.68 23.32 o 4 2 1 101.88 214.25 20.50 o 6 2 1 1935.97 1558.12 42.74 o 8 2 1 4176.63 4208.41 84.55 o 10 2 1 3280.77 3240.64 71.85 o 12 2 1 2096.25 2008.49 47.03 o 14 2 1 427.53 552.34 27.07 o 16 2 1 2749.61 2745.24 60.36 o 18 2 1 4907.03 5009.95 93.24 o 20 2 1 228.86 234.37 25.75 o 22 2 1 13.32 11.78 14.10 o 24 2 1 2090.90 1857.34 237.33 o 26 2 1 3044.84 2853.72 110.08 o 28 2 1 204.35 220.58 38.04 o 30 2 1 358.03 401.18 53.85 o 32 2 1 36.06 44.43 30.16 o 34 2 1 238.51 197.18 45.32 o 36 2 1 61.84 87.65 36.16 o 38 2 1 24.26 53.21 36.13 o 40 2 1 57.26 86.40 109.59 o -41 3 1 151.93 202.93 51.74 o -39 3 1 349.54 382.16 62.00 o -37 3 1 22.59 69.18 35.23 o -35 3 1 943.86 935.42 115.68 o -33 3 1 870.98 938.39 79.82 o -31 3 1 11.92 7.49 36.57 o -29 3 1 34.39 42.64 23.06 o -27 3 1 520.98 506.78 43.22 o -25 3 1 345.24 324.66 33.74 o -23 3 1 626.32 646.71 45.02 o -21 3 1 2.02 5.35 13.29 o -19 3 1 2.90 8.16 13.22 o -17 3 1 2657.39 2486.92 71.08 o -15 3 1 144.73 127.98 19.21 o -13 3 1 1349.56 1433.05 49.06 o -11 3 1 6.35 16.49 10.50 o -9 3 1 981.49 1054.67 79.24 o -7 3 1 5.99 -8.72 8.72 o -5 3 1 63.44 66.82 13.49 o -3 3 1 3918.28 4051.40 107.13 o -1 3 1 1017.41 1057.21 39.17 o 1 3 1 1858.94 2163.81 99.65 o 3 3 1 2776.70 2842.52 205.26 o 5 3 1 13494.46 11632.41 346.39 o 7 3 1 3708.46 3656.36 83.97 o 9 3 1 6656.50 6809.03 161.80 o 11 3 1 466.24 320.95 26.64 o 13 3 1 1002.27 947.91 39.32 o 15 3 1 2937.52 2810.08 126.82 o 17 3 1 110.55 141.32 17.99 o 19 3 1 243.96 271.68 43.81 o 21 3 1 825.05 833.51 70.84 o 23 3 1 203.73 232.49 23.75 o 25 3 1 339.22 329.54 43.23 o 27 3 1 126.35 113.64 50.62 o 29 3 1 235.88 243.88 42.88 o 31 3 1 16.26 35.40 31.27 o 33 3 1 40.86 36.34 30.74 o 35 3 1 3.95 -12.71 28.38 o 37 3 1 106.94 108.48 38.54 o 39 3 1 4.04 36.80 36.55 o -38 4 1 0.05 50.66 49.29 o -36 4 1 54.79 64.16 34.54 o -34 4 1 44.91 52.44 33.03 o -32 4 1 7.11 12.44 27.43 o -30 4 1 697.85 768.17 98.54 o -28 4 1 1.87 -8.83 18.73 o -26 4 1 46.07 69.72 22.17 o -24 4 1 3.53 16.50 29.34 o -22 4 1 197.56 249.30 31.61 o -20 4 1 132.06 146.81 23.95 o -18 4 1 514.29 536.54 42.51 o -16 4 1 298.53 291.69 46.89 o -14 4 1 246.94 266.22 34.14 o -12 4 1 1772.77 1887.46 63.39 o -10 4 1 877.29 1079.48 49.00 o -8 4 1 2145.90 2244.27 67.76 o -6 4 1 12.79 -0.73 11.04 o -4 4 1 19.01 66.24 16.39 o -2 4 1 3280.05 3566.52 100.11 o 0 4 1 244.46 226.14 25.95 o 2 4 1 6033.06 5928.18 150.54 o 4 4 1 369.21 386.89 58.70 o 6 4 1 777.26 844.12 46.68 o 8 4 1 9363.70 9999.48 301.31 o 10 4 1 2283.66 2039.90 65.20 o 12 4 1 5.62 15.26 12.46 o 14 4 1 123.57 133.52 21.39 o 16 4 1 382.33 337.09 68.02 o 18 4 1 520.66 572.67 61.39 o 20 4 1 32.88 43.87 15.00 o 22 4 1 167.55 196.84 51.33 o 24 4 1 21.37 10.31 17.44 o 26 4 1 1329.11 1270.28 106.67 o 28 4 1 27.16 32.74 26.42 o 30 4 1 478.36 496.56 77.65 o 32 4 1 421.12 368.57 109.85 o 34 4 1 0.01 23.70 34.98 o 36 4 1 28.94 106.46 43.27 o -35 5 1 13.02 34.98 49.56 o -33 5 1 2.52 28.09 52.21 o -31 5 1 29.24 60.96 52.21 o -29 5 1 44.35 41.28 25.38 o -27 5 1 25.42 56.97 23.85 o -25 5 1 2009.36 1964.73 138.95 o -23 5 1 55.12 73.66 24.25 o -21 5 1 499.95 350.51 44.93 o -19 5 1 98.07 117.93 28.27 o -17 5 1 2758.00 2859.53 399.68 o -15 5 1 4122.62 4114.06 281.56 o -13 5 1 1294.14 1273.38 105.90 o -11 5 1 523.92 528.34 42.40 o -9 5 1 1044.45 1065.37 85.59 o -7 5 1 849.89 792.75 50.52 o -5 5 1 355.43 388.08 36.43 o -3 5 1 484.24 438.39 39.34 o -1 5 1 421.32 449.66 39.11 o 1 5 1 314.36 333.91 35.04 o 3 5 1 6.31 25.52 21.28 o 5 5 1 154.28 211.44 34.72 o 7 5 1 504.21 571.37 45.17 o 9 5 1 1297.79 1396.51 94.66 o 11 5 1 3.37 -2.50 19.33 o 13 5 1 1323.92 1328.14 72.36 o 15 5 1 3.07 24.91 17.65 o 17 5 1 472.01 543.26 45.01 o 19 5 1 826.54 679.10 51.44 o 21 5 1 256.90 186.73 31.39 o 23 5 1 337.67 462.74 44.92 o 25 5 1 4.19 46.65 29.41 o 27 5 1 239.67 367.57 52.73 o 29 5 1 149.37 196.04 48.10 o 31 5 1 70.01 83.86 36.06 o 33 5 1 93.78 104.59 41.13 o -28 6 1 254.02 449.94 1329.62 o -26 6 1 12.57 52.08 109.06 o -24 6 1 132.87 227.04 193.47 o -22 6 1 15.17 32.28 79.37 o -20 6 1 41.95 52.88 67.85 o -18 6 1 13.57 -15.61 27.36 o -16 6 1 722.15 618.48 71.31 o -14 6 1 855.19 799.18 77.65 o -12 6 1 387.88 419.97 59.04 o -10 6 1 524.31 534.73 47.88 o -8 6 1 413.24 389.83 42.32 o -6 6 1 234.11 269.03 35.24 o -4 6 1 203.14 202.37 35.51 o -2 6 1 388.53 436.06 43.14 o 0 6 1 571.65 657.02 52.39 o 2 6 1 938.00 829.67 58.01 o 4 6 1 1061.03 1010.12 63.75 o 6 6 1 1962.54 1841.96 77.83 o 8 6 1 469.97 490.78 60.77 o 10 6 1 102.90 155.43 30.31 o 12 6 1 1291.92 1121.13 69.21 o 14 6 1 147.23 119.81 28.32 o 16 6 1 510.82 560.01 52.90 o 18 6 1 18.58 55.62 35.49 o 20 6 1 939.55 1157.25 380.71 o 22 6 1 1217.75 1226.99 232.03 o 24 6 1 65.83 98.96 36.83 o 26 6 1 12.42 -8.32 29.22 o 28 6 1 84.61 94.50 38.50 o 30 6 1 104.88 69.98 40.36 o -27 7 1 30.12 -47.25 93.29 o -25 7 1 4.85 56.68 99.38 o -23 7 1 18.33 10.69 51.94 o -21 7 1 98.51 47.31 44.66 o -19 7 1 6.50 8.50 36.59 o -17 7 1 0.47 -21.26 30.82 o -15 7 1 5.39 12.33 32.30 o -13 7 1 537.70 500.71 71.16 o -11 7 1 123.07 93.90 37.31 o -9 7 1 205.58 333.08 99.12 o -7 7 1 220.02 297.92 54.78 o -5 7 1 76.08 180.99 52.34 o -3 7 1 10.96 37.35 30.19 o -1 7 1 480.42 433.61 67.71 o 1 7 1 879.71 1015.33 89.44 o 3 7 1 1432.83 1377.96 100.80 o 5 7 1 981.15 1115.92 78.70 o 7 7 1 1783.11 1552.06 106.98 o 9 7 1 63.63 131.64 29.82 o 11 7 1 692.18 738.45 61.43 o 13 7 1 105.57 160.76 35.02 o 15 7 1 202.45 179.60 38.85 o 17 7 1 103.34 118.09 35.41 o 19 7 1 18.33 -6.68 30.20 o 21 7 1 11.70 0.62 109.19 o 23 7 1 54.77 12.42 51.40 o 25 7 1 2.43 -126.68 282.25 o -18 8 1 32.63 -15.37 41.67 o -16 8 1 34.66 -14.88 44.08 o -14 8 1 4.57 -5.32 35.44 o -12 8 1 69.32 58.62 41.51 o -10 8 1 6.56 50.16 40.41 o -8 8 1 215.50 145.31 46.82 o -6 8 1 21.02 43.69 40.05 o -4 8 1 96.40 191.11 50.36 o -2 8 1 82.32 117.45 36.35 o 0 8 1 10.76 23.92 30.48 o 2 8 1 47.09 42.46 38.06 o 4 8 1 217.01 381.52 67.81 o 6 8 1 35.10 109.40 63.47 o 8 8 1 310.61 377.51 76.86 o 10 8 1 345.73 414.41 69.84 o 12 8 1 182.29 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