#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/72/2217268.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_2217268_Fobs loop_ _publ_author_name 'Liu, Dongsheng' 'Xu, Yaping' 'Li, Xinfa' 'Ying, Shaoming' 'Chen, Wentong' _publ_section_title ; Bis(4H-1,2,4-triazol-3-yl)disulfane ; _journal_coeditor_code RZ2177 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o247 _journal_volume 64 _journal_year 2008 _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 122.184 _cell_angle_gamma 90.000 _cell_length_a 14.0519 _cell_length_b 6.4044 _cell_length_c 9.9282 _exptl_crystal_F_000 408.00 _reflns_d_resolution_high 0.7700 _[local]_cod_data_source_file rz2177Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' C2C in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 222.12 _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 2202.33 2321.82 34.06 o 4 0 0 49337.93 47865.38 1285.15 o 6 0 0 3409.15 3556.94 59.13 o 8 0 0 2043.92 2220.79 54.20 o 10 0 0 470.62 491.41 14.92 o 12 0 0 25.56 30.32 5.55 o 14 0 0 23.58 20.53 4.30 o 1 1 0 57.65 58.14 2.42 o 3 1 0 8114.32 8261.50 106.35 o 5 1 0 525.66 523.59 8.01 o 7 1 0 7646.57 8091.85 116.43 o 9 1 0 1.17 1.13 1.84 o 11 1 0 2300.87 2310.42 35.87 o 13 1 0 176.94 179.36 6.55 o 15 1 0 173.39 158.48 7.30 o 0 2 0 4987.20 5248.16 118.46 o 2 2 0 29.03 22.88 2.64 o 4 2 0 1301.39 1320.61 16.92 o 6 2 0 4.85 2.25 1.50 o 8 2 0 8.54 7.83 2.02 o 10 2 0 151.98 141.73 4.83 o 12 2 0 106.12 113.65 4.94 o 14 2 0 341.06 306.94 9.90 o 1 3 0 137.69 185.62 5.09 o 3 3 0 646.68 697.42 11.75 o 5 3 0 4.93 12.16 1.70 o 7 3 0 560.79 537.12 12.96 o 9 3 0 6.16 5.25 1.88 o 11 3 0 158.52 147.43 7.82 o 13 3 0 3.48 3.14 2.05 o 0 4 0 786.29 948.59 31.13 o 2 4 0 7.50 16.52 4.03 o 4 4 0 578.31 630.33 15.95 o 6 4 0 15.74 22.91 4.63 o 8 4 0 325.02 316.44 12.82 o 10 4 0 0.18 0.56 1.79 o 12 4 0 137.04 137.30 10.28 o 1 5 0 827.57 859.95 20.01 o 3 5 0 21.46 29.90 4.58 o 5 5 0 782.05 776.79 28.33 o 7 5 0 227.65 233.64 9.44 o 9 5 0 98.83 106.43 7.15 o 11 5 0 177.33 188.05 8.21 o 0 6 0 2661.91 2694.60 124.02 o 2 6 0 211.46 249.78 14.07 o 4 6 0 1081.32 1005.93 58.69 o 6 6 0 662.52 664.29 38.80 o 8 6 0 7.32 4.03 5.70 o 10 6 0 168.66 164.40 9.76 o 1 7 0 196.85 228.88 10.21 o 3 7 0 44.76 50.78 6.20 o 5 7 0 216.89 216.19 11.35 o 7 7 0 409.26 380.13 19.06 o 0 8 0 224.06 246.66 16.77 o 2 8 0 25.69 36.24 7.85 o 4 8 0 49.52 54.37 7.65 o -15 1 1 83.59 76.36 4.49 o -13 1 1 253.24 244.40 9.27 o -11 1 1 1047.69 1064.93 16.92 o -9 1 1 119.71 109.48 5.68 o -7 1 1 4751.45 5035.24 74.07 o -5 1 1 583.38 655.09 10.59 o -3 1 1 7812.07 8094.91 150.31 o -1 1 1 6799.41 6946.74 121.47 o 1 1 1 1010.01 1100.36 15.47 o 3 1 1 4013.39 4202.68 49.66 o 5 1 1 64.84 57.74 2.26 o 7 1 1 344.28 370.79 6.56 o 9 1 1 42.94 49.94 3.40 o 11 1 1 6.12 4.06 1.96 o 13 1 1 0.51 1.17 1.35 o -14 2 1 171.08 168.56 6.36 o -12 2 1 248.53 254.85 7.31 o -10 2 1 10.91 16.00 2.91 o -8 2 1 316.05 299.22 7.58 o -6 2 1 1489.95 1480.78 21.45 o -4 2 1 512.78 489.20 10.02 o -2 2 1 2285.39 2384.55 36.73 o 0 2 1 5181.99 5236.68 104.69 o 2 2 1 87.76 96.14 3.06 o 4 2 1 2176.00 2153.11 24.86 o 6 2 1 1600.03 1635.69 19.39 o 8 2 1 8.36 8.03 2.19 o 10 2 1 702.21 693.71 15.73 o 12 2 1 182.28 177.54 7.28 o 14 2 1 34.06 29.07 6.67 o -15 3 1 6.40 2.12 2.89 o -13 3 1 218.47 226.31 8.63 o -11 3 1 243.38 244.05 10.12 o -9 3 1 46.70 54.30 3.76 o -7 3 1 1003.90 930.36 18.33 o -5 3 1 980.17 899.44 14.92 o -3 3 1 4.24 2.67 1.85 o -1 3 1 2355.11 2287.17 35.23 o 1 3 1 3047.46 3183.98 46.70 o 3 3 1 22.01 11.93 2.34 o 5 3 1 3109.13 3155.31 57.70 o 7 3 1 1061.46 1006.29 19.86 o 9 3 1 299.39 293.03 9.81 o 11 3 1 887.91 839.63 30.81 o 13 3 1 78.52 77.12 9.13 o -14 4 1 113.21 104.39 7.35 o -12 4 1 297.85 297.36 10.53 o -10 4 1 36.40 33.52 2.43 o -8 4 1 394.31 371.40 12.33 o -6 4 1 1441.59 1365.91 35.11 o -4 4 1 253.98 238.80 8.89 o -2 4 1 1579.91 1565.68 35.98 o 0 4 1 3310.25 3402.12 49.76 o 2 4 1 19.57 21.35 3.12 o 4 4 1 2005.01 1967.53 34.51 o 6 4 1 1106.53 1073.48 19.91 o 8 4 1 39.48 42.91 5.92 o 10 4 1 517.08 507.61 15.02 o 12 4 1 88.03 93.03 12.34 o -13 5 1 142.25 140.47 7.01 o -11 5 1 443.35 417.86 12.89 o -9 5 1 56.76 58.96 4.67 o -7 5 1 1752.69 1686.92 38.91 o -5 5 1 373.83 365.82 18.87 o -3 5 1 1302.48 1280.34 40.14 o -1 5 1 1683.73 1684.77 45.26 o 1 5 1 14.82 15.85 2.61 o 3 5 1 739.52 683.14 14.40 o 5 5 1 150.57 157.83 10.15 o 7 5 1 5.61 3.60 3.64 o 9 5 1 8.64 9.92 3.23 o 11 5 1 14.20 18.99 7.55 o -10 6 1 77.24 78.32 9.91 o -8 6 1 47.67 55.50 6.70 o -6 6 1 7.12 3.26 5.06 o -4 6 1 1.04 -0.92 2.42 o -2 6 1 3.18 2.14 1.45 o 0 6 1 64.91 80.54 7.64 o 2 6 1 118.21 132.08 9.23 o 4 6 1 30.04 30.96 3.62 o 6 6 1 220.80 215.23 8.06 o 8 6 1 8.84 5.95 3.42 o -9 7 1 11.94 13.81 30.54 o -7 7 1 33.20 26.33 4.99 o -5 7 1 1.27 0.52 3.53 o -3 7 1 11.50 14.51 5.84 o -1 7 1 1.93 3.65 6.84 o 1 7 1 0.01 0.18 3.64 o 3 7 1 13.89 13.31 4.71 o 5 7 1 11.67 15.62 5.32 o 7 7 1 12.53 15.32 3.76 o -4 8 1 18.40 19.99 6.17 o -2 8 1 102.16 117.93 10.46 o 0 8 1 70.64 86.68 10.45 o 2 8 1 9.28 4.85 6.81 o -16 0 2 14.76 10.77 4.13 o -14 0 2 597.63 607.48 19.55 o -12 0 2 1571.31 1581.90 36.25 o -10 0 2 357.43 361.78 12.17 o -8 0 2 8433.88 8986.23 205.94 o -6 0 2 348.05 358.63 12.79 o -4 0 2 12925.03 13000.23 368.01 o -2 0 2 1798.31 1902.85 40.55 o 0 0 2 676.15 720.93 13.98 o 2 0 2 127.50 109.57 5.41 o 4 0 2 682.26 651.82 11.10 o 6 0 2 1711.57 1715.24 28.36 o 8 0 2 53.90 69.26 5.19 o 10 0 2 922.59 947.31 24.20 o 12 0 2 95.49 84.78 6.89 o -15 1 2 250.67 236.82 8.30 o -13 1 2 412.93 426.23 9.73 o -11 1 2 0.31 1.48 2.76 o -9 1 2 267.78 263.07 8.03 o -7 1 2 1235.61 1134.99 18.28 o -5 1 2 2468.12 2436.08 43.60 o -3 1 2 1982.29 1801.60 32.11 o -1 1 2 17251.16 16556.98 349.17 o 1 1 2 182.09 229.48 5.14 o 3 1 2 6325.14 6708.71 108.66 o 5 1 2 1546.76 1537.43 19.55 o 7 1 2 91.50 117.67 5.24 o 9 1 2 403.83 421.56 7.08 o 11 1 2 209.03 189.60 10.22 o 13 1 2 3.30 4.44 5.33 o -16 2 2 1.30 1.47 2.92 o -14 2 2 0.20 0.70 2.20 o -12 2 2 301.24 282.73 7.30 o -10 2 2 143.77 162.75 6.40 o -8 2 2 1111.94 1062.09 17.72 o -6 2 2 2494.77 2643.87 39.28 o -4 2 2 93.77 100.82 5.83 o -2 2 2 4752.94 5166.82 91.67 o 0 2 2 2145.33 2205.43 39.29 o 2 2 2 303.45 325.70 4.95 o 4 2 2 2338.95 2425.74 40.69 o 6 2 2 580.61 565.87 8.80 o 8 2 2 340.82 344.46 7.68 o 10 2 2 608.45 571.02 22.97 o 12 2 2 0.87 0.32 2.83 o -15 3 2 34.32 34.53 4.94 o -13 3 2 51.75 56.40 5.30 o -11 3 2 21.88 23.87 2.97 o -9 3 2 95.23 98.54 4.30 o -7 3 2 7.14 4.61 1.75 o -5 3 2 0.28 1.04 1.99 o -3 3 2 25.59 26.47 4.66 o -1 3 2 209.60 211.95 8.32 o 1 3 2 19.35 19.60 1.80 o 3 3 2 175.31 178.34 3.50 o 5 3 2 69.31 65.87 2.98 o 7 3 2 10.06 7.81 2.31 o 9 3 2 8.70 16.09 4.33 o 11 3 2 0.37 -5.44 5.70 o -14 4 2 0.62 1.49 2.30 o -12 4 2 26.33 24.48 2.55 o -10 4 2 27.25 30.14 2.60 o -8 4 2 2.92 3.62 2.04 o -6 4 2 224.31 225.56 6.81 o -4 4 2 248.22 275.74 4.82 o -2 4 2 252.62 253.65 6.03 o 0 4 2 1115.95 1208.61 26.27 o 2 4 2 3.66 3.11 1.78 o 4 4 2 983.27 1018.51 16.83 o 6 4 2 121.37 119.52 6.02 o 8 4 2 298.75 310.56 12.29 o 10 4 2 154.92 165.03 17.80 o -13 5 2 142.71 142.46 6.55 o -11 5 2 169.59 165.47 8.05 o -9 5 2 75.42 64.24 7.63 o -7 5 2 1167.66 1136.06 33.92 o -5 5 2 200.52 175.77 9.38 o -3 5 2 1396.61 1331.54 47.70 o -1 5 2 1264.28 1163.94 37.96 o 1 5 2 226.37 209.76 7.57 o 3 5 2 814.62 739.80 13.92 o 5 5 2 13.18 14.92 2.94 o 7 5 2 41.68 37.26 3.09 o 9 5 2 8.16 7.42 6.08 o -10 6 2 128.39 144.35 10.00 o -8 6 2 684.53 669.26 47.31 o -6 6 2 20.27 15.79 3.93 o -4 6 2 221.39 209.49 16.37 o -2 6 2 133.72 126.90 11.72 o 0 6 2 148.71 134.17 9.92 o 2 6 2 14.50 10.20 3.52 o 4 6 2 463.30 463.12 13.55 o 6 6 2 366.57 362.35 10.19 o 8 6 2 87.49 75.81 8.37 o -9 7 2 11.38 12.13 6.97 o -7 7 2 286.53 263.04 20.77 o -5 7 2 201.62 174.45 21.74 o -3 7 2 307.92 329.42 12.50 o -1 7 2 912.80 978.34 30.35 o 1 7 2 0.02 -0.37 3.69 o 3 7 2 456.83 476.17 16.20 o 5 7 2 133.83 161.19 10.33 o -4 8 2 21.38 18.93 7.60 o -2 8 2 125.67 152.23 9.76 o 0 8 2 127.79 153.56 10.27 o -17 1 3 14.00 13.80 3.70 o -15 1 3 93.27 102.14 6.72 o -13 1 3 7.24 8.91 4.08 o -11 1 3 0.92 2.52 2.56 o -9 1 3 16.36 18.27 3.98 o -7 1 3 661.46 650.34 14.57 o -5 1 3 184.57 187.74 8.55 o -3 1 3 1882.67 1854.52 31.68 o -1 1 3 961.02 1001.22 17.86 o 1 1 3 157.51 148.86 4.98 o 3 1 3 376.17 361.90 6.97 o 5 1 3 158.39 147.94 6.21 o 7 1 3 0.18 0.32 0.56 o 9 1 3 121.94 99.60 11.72 o 11 1 3 84.70 79.40 5.33 o -16 2 3 0.66 1.67 2.60 o -14 2 3 558.77 560.94 16.52 o -12 2 3 274.40 274.01 8.29 o -10 2 3 867.50 887.66 15.60 o -8 2 3 1544.07 1580.15 29.99 o -6 2 3 6.47 15.08 4.33 o -4 2 3 428.29 360.11 9.86 o -2 2 3 1315.36 1321.24 22.22 o 0 2 3 1622.88 1844.72 39.28 o 2 2 3 670.98 682.01 9.57 o 4 2 3 3186.69 3411.40 62.37 o 6 2 3 32.12 25.93 3.64 o 8 2 3 972.29 1013.34 43.55 o 10 2 3 231.12 242.49 12.47 o 12 2 3 33.66 26.87 5.82 o -15 3 3 95.26 105.94 9.48 o -13 3 3 196.02 202.34 7.81 o -11 3 3 126.65 128.72 6.97 o -9 3 3 820.62 781.89 16.27 o -7 3 3 4367.57 4529.43 76.42 o -5 3 3 14.88 11.94 3.69 o -3 3 3 10142.12 10783.20 217.12 o -1 3 3 2025.19 2084.15 39.49 o 1 3 3 2986.21 3157.68 45.49 o 3 3 3 2174.08 2143.48 26.62 o 5 3 3 12.09 7.85 1.95 o 7 3 3 149.44 143.29 7.27 o 9 3 3 267.40 277.28 20.98 o 11 3 3 79.34 93.23 17.37 o -14 4 3 783.99 751.53 27.66 o -12 4 3 128.56 114.49 4.80 o -10 4 3 1421.40 1403.46 35.48 o -8 4 3 1258.29 1229.39 30.18 o -6 4 3 188.99 195.43 6.86 o -4 4 3 751.28 709.00 12.33 o -2 4 3 420.99 374.11 14.54 o 0 4 3 307.11 337.88 10.55 o 2 4 3 314.77 264.10 5.22 o 4 4 3 1569.41 1597.77 20.74 o 6 4 3 42.03 48.70 1.94 o 8 4 3 491.19 524.32 18.81 o 10 4 3 168.93 188.20 15.52 o -13 5 3 3.34 4.64 3.54 o -11 5 3 0.13 0.28 1.50 o -9 5 3 99.07 89.46 5.59 o -7 5 3 606.42 575.03 19.84 o -5 5 3 0.61 1.07 1.43 o -3 5 3 1414.50 1374.82 30.11 o -1 5 3 418.45 409.71 10.45 o 1 5 3 269.57 269.48 8.00 o 3 5 3 336.17 335.18 9.71 o 5 5 3 63.85 66.42 5.30 o 7 5 3 0.16 2.85 3.61 o 9 5 3 90.23 102.03 7.90 o -12 6 3 0.08 1.21 3.35 o -10 6 3 37.40 45.70 6.66 o -8 6 3 11.30 8.58 4.32 o -6 6 3 0.11 -0.49 4.09 o -4 6 3 2.20 2.34 3.04 o -2 6 3 90.27 82.96 6.35 o 0 6 3 217.65 222.55 9.05 o 2 6 3 49.73 46.74 4.26 o 4 6 3 362.57 366.57 11.80 o 6 6 3 2.43 1.38 2.23 o -9 7 3 6.84 3.47 5.09 o -7 7 3 0.29 2.33 4.38 o -5 7 3 42.62 34.62 3.48 o -3 7 3 10.93 13.46 5.97 o -1 7 3 55.34 41.94 12.65 o 1 7 3 19.67 23.10 3.40 o 3 7 3 37.34 33.69 4.79 o 5 7 3 13.76 10.55 4.61 o -4 8 3 24.95 39.38 11.22 o -2 8 3 112.79 134.67 10.66 o -16 0 4 152.53 152.13 12.20 o -14 0 4 1063.58 1066.62 30.99 o -12 0 4 64.21 65.59 9.21 o -10 0 4 3245.92 3264.77 147.26 o -8 0 4 4289.19 4220.23 156.50 o -6 0 4 947.16 994.89 46.01 o -4 0 4 10530.13 10985.72 305.76 o -2 0 4 1433.90 1330.50 43.09 o 0 0 4 2008.42 2239.44 46.06 o 2 0 4 1647.35 1638.36 26.39 o 4 0 4 238.21 200.81 9.87 o 6 0 4 0.48 1.80 1.22 o 8 0 4 365.24 314.05 23.81 o 10 0 4 399.21 409.88 25.09 o -17 1 4 104.06 104.94 6.28 o -15 1 4 319.16 336.43 12.50 o -13 1 4 28.65 27.12 4.78 o -11 1 4 199.40 197.74 9.60 o -9 1 4 780.72 773.21 17.89 o -7 1 4 998.57 925.81 18.42 o -5 1 4 109.34 103.56 6.16 o -3 1 4 6195.13 6075.05 109.71 o -1 1 4 2747.15 2927.70 45.24 o 1 1 4 2269.10 2373.85 43.49 o 3 1 4 4566.18 4835.21 84.19 o 5 1 4 5.53 3.18 2.14 o 7 1 4 1286.22 1304.37 50.93 o 9 1 4 254.68 229.88 21.37 o -16 2 4 14.74 12.62 4.48 o -14 2 4 299.64 306.97 9.09 o -12 2 4 28.82 28.62 3.94 o -10 2 4 1067.19 1097.95 28.67 o -8 2 4 1059.43 1047.42 21.91 o -6 2 4 709.17 776.78 17.21 o -4 2 4 2031.27 2130.54 34.80 o -2 2 4 2.57 1.06 2.64 o 0 2 4 189.93 223.39 6.08 o 2 2 4 98.90 92.03 4.56 o 4 2 4 192.33 188.07 6.74 o 6 2 4 16.38 19.10 3.36 o 8 2 4 167.84 175.09 6.76 o 10 2 4 144.58 139.28 14.71 o -15 3 4 24.26 17.65 4.51 o -13 3 4 111.54 112.18 6.77 o -11 3 4 70.41 62.44 5.34 o -9 3 4 92.17 96.85 6.77 o -7 3 4 6.82 11.97 5.94 o -5 3 4 163.03 180.10 8.32 o -3 3 4 62.37 61.04 5.05 o -1 3 4 321.68 318.35 10.56 o 1 3 4 52.87 51.59 2.42 o 3 3 4 219.15 196.76 9.40 o 5 3 4 0.05 -0.59 1.79 o 7 3 4 32.16 31.56 4.24 o 9 3 4 1.15 0.04 3.04 o -14 4 4 7.79 9.35 3.95 o -12 4 4 0.69 0.24 2.91 o -10 4 4 1.95 -1.02 3.97 o -8 4 4 16.56 17.00 4.30 o -6 4 4 181.23 170.84 8.88 o -4 4 4 11.96 10.19 5.61 o -2 4 4 546.76 507.89 19.16 o 0 4 4 8.52 8.15 3.88 o 2 4 4 430.92 399.87 9.76 o 4 4 4 49.42 43.03 3.03 o 6 4 4 110.28 101.13 6.27 o 8 4 4 29.37 24.87 3.25 o -13 5 4 91.47 94.98 8.06 o -11 5 4 102.65 95.66 6.05 o -9 5 4 534.39 540.05 18.65 o -7 5 4 4.99 7.93 3.58 o -5 5 4 381.12 354.23 16.20 o -3 5 4 126.62 133.58 7.85 o -1 5 4 0.75 2.72 2.88 o 1 5 4 2.75 2.16 1.26 o 3 5 4 155.18 145.24 5.03 o 5 5 4 164.29 146.77 8.55 o 7 5 4 43.24 57.25 8.20 o -12 6 4 0.45 0.10 4.44 o -10 6 4 174.18 172.65 7.65 o -8 6 4 414.63 387.18 26.72 o -6 6 4 26.11 25.43 1.74 o -4 6 4 793.66 696.59 32.99 o -2 6 4 892.62 822.45 37.18 o 0 6 4 118.19 96.92 5.79 o 2 6 4 899.36 899.76 29.68 o 4 6 4 56.16 58.96 6.13 o 6 6 4 104.04 114.88 8.92 o -9 7 4 476.12 484.53 39.72 o -7 7 4 117.89 105.80 8.21 o -5 7 4 281.35 318.66 18.06 o -3 7 4 540.76 570.16 27.83 o -1 7 4 36.19 34.59 4.96 o 1 7 4 193.96 184.95 7.86 o 3 7 4 370.87 344.46 16.90 o -17 1 5 60.68 60.78 6.38 o -15 1 5 275.44 273.87 9.94 o -13 1 5 11.96 10.79 4.11 o -11 1 5 1090.06 1128.23 29.85 o -9 1 5 88.46 81.62 8.84 o -7 1 5 1227.61 1315.64 28.81 o -5 1 5 103.08 79.50 4.68 o -3 1 5 216.73 266.09 6.43 o -1 1 5 80.92 94.31 2.89 o 1 1 5 0.35 3.89 2.31 o 3 1 5 415.25 418.34 12.44 o 5 1 5 32.05 30.73 3.79 o 7 1 5 195.91 166.64 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