#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/35/2223555.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_2223555_Fobs loop_ _publ_author_name 'Hu, Pu-Zhou' 'Zhang, Yong-Hua' 'Wang, Jian-Ge' 'Qin, Jian-Hua' 'Zhao, Bang-Tun' _publ_section_title ; Bis(1,3,4-thiadiazol-2-yl) disulfide ; _journal_coeditor_code SJ2643 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2483 _journal_volume 65 _journal_year 2009 _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 100.074 _cell_angle_gamma 90.000 _cell_length_a 9.7062 _cell_length_b 4.8980 _cell_length_c 18.0081 _exptl_crystal_F_000 472.00 _reflns_d_resolution_high 0.8267 _[local]_cod_data_source_file sj2643Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' B in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 211.79 _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 20927.91 17045.68 245.69 o 4 0 0 19480.65 18419.13 432.63 o 6 0 0 4104.93 4334.31 40.06 o 8 0 0 269.42 247.82 12.76 o 10 0 0 32.46 28.90 7.90 o 1 1 0 7595.41 7879.65 69.76 o 3 1 0 3115.71 3119.02 22.23 o 5 1 0 467.61 484.06 7.19 o 7 1 0 2766.27 2615.07 24.70 o 9 1 0 395.87 386.05 10.06 o 11 1 0 732.15 739.98 13.43 o 0 2 0 1998.05 1950.08 21.73 o 2 2 0 1945.88 2032.06 14.38 o 4 2 0 0.84 -0.20 0.65 o 6 2 0 3123.21 3151.89 28.79 o 8 2 0 1537.55 1522.50 18.34 o 10 2 0 99.41 113.70 6.28 o 1 3 0 2663.88 2697.69 19.35 o 3 3 0 207.92 209.22 5.40 o 5 3 0 420.32 393.40 7.75 o 7 3 0 734.29 717.82 16.74 o 9 3 0 78.86 83.05 7.35 o 0 4 0 102.78 113.01 5.97 o 2 4 0 339.98 346.79 6.38 o 4 4 0 151.32 162.40 5.30 o 6 4 0 257.63 254.54 9.38 o 8 4 0 338.59 377.95 16.27 o 1 5 0 1504.26 1497.33 19.56 o 3 5 0 152.81 155.05 9.10 o 5 5 0 797.37 804.24 20.75 o -11 1 1 342.95 330.44 12.75 o -9 1 1 214.70 206.28 6.31 o -7 1 1 1123.26 1098.86 11.93 o -5 1 1 64.97 61.21 4.36 o -3 1 1 1.25 3.88 2.26 o -1 1 1 9.77 3.96 0.53 o 1 1 1 3285.10 3259.82 19.96 o 3 1 1 3028.36 3076.54 28.31 o 5 1 1 881.97 794.38 9.74 o 7 1 1 2497.13 2414.13 23.26 o 9 1 1 10.15 7.67 1.77 o 11 1 1 676.05 643.26 12.48 o -10 2 1 431.56 458.09 11.86 o -8 2 1 667.46 691.84 9.88 o -6 2 1 2024.90 1979.71 20.38 o -4 2 1 6318.00 6263.55 38.90 o -2 2 1 804.38 827.46 7.23 o 0 2 1 8778.80 8505.03 50.43 o 2 2 1 99.64 114.60 2.32 o 4 2 1 2618.39 2653.10 21.96 o 6 2 1 8.56 6.32 1.67 o 8 2 1 72.77 78.35 5.50 o 10 2 1 250.56 259.83 11.17 o -9 3 1 924.60 933.50 15.03 o -7 3 1 44.64 42.21 3.31 o -5 3 1 2733.62 2728.35 26.75 o -3 3 1 526.34 556.84 7.48 o -1 3 1 3253.92 3185.94 22.03 o 1 3 1 363.47 353.28 4.89 o 3 3 1 3449.60 3493.49 24.36 o 5 3 1 956.21 951.69 11.17 o 7 3 1 236.22 238.41 9.44 o 9 3 1 25.79 31.09 3.95 o -8 4 1 471.91 484.89 12.71 o -6 4 1 774.38 783.61 13.04 o -4 4 1 77.30 83.31 4.10 o -2 4 1 28.33 27.64 2.21 o 0 4 1 577.93 582.32 8.30 o 2 4 1 1930.69 1930.61 18.20 o 4 4 1 381.34 388.86 8.19 o 6 4 1 450.32 469.86 11.71 o 8 4 1 302.40 339.21 10.67 o -5 5 1 0.52 3.01 3.10 o -3 5 1 42.18 35.83 6.13 o -1 5 1 17.26 16.58 2.60 o 1 5 1 7.29 6.46 2.65 o 3 5 1 1.09 -1.00 6.19 o 5 5 1 18.20 14.40 4.03 o -10 0 2 1552.67 1540.19 27.76 o -8 0 2 38.76 36.80 3.89 o -6 0 2 6944.28 6803.87 87.15 o -4 0 2 6000.36 5744.46 54.38 o -2 0 2 1126.79 1113.90 26.15 o 0 0 2 3359.12 3292.09 48.32 o 2 0 2 57.91 77.87 2.17 o 4 0 2 400.98 478.53 8.38 o 6 0 2 456.99 490.22 9.59 o 8 0 2 129.43 141.47 6.59 o 10 0 2 122.60 129.65 7.65 o -11 1 2 11.64 4.62 1.98 o -9 1 2 78.81 81.24 4.08 o -7 1 2 191.04 200.56 4.48 o -5 1 2 528.32 551.93 6.84 o -3 1 2 160.63 156.06 3.29 o -1 1 2 214.36 203.07 2.98 o 1 1 2 919.95 914.32 6.81 o 3 1 2 18.86 22.80 1.07 o 5 1 2 2352.99 2327.24 18.12 o 7 1 2 1202.42 1157.17 13.91 o 9 1 2 50.46 65.19 3.81 o 11 1 2 59.83 78.16 6.52 o -10 2 2 462.51 448.38 11.76 o -8 2 2 221.74 194.55 5.78 o -6 2 2 121.13 117.40 4.12 o -4 2 2 1135.53 1135.00 11.20 o -2 2 2 172.37 175.79 2.70 o 0 2 2 480.77 468.82 4.85 o 2 2 2 117.98 90.10 2.12 o 4 2 2 548.42 576.62 6.24 o 6 2 2 1034.04 1016.62 11.49 o 8 2 2 107.83 101.93 4.49 o 10 2 2 36.13 35.37 4.13 o -9 3 2 102.48 99.23 5.15 o -7 3 2 127.12 121.09 5.09 o -5 3 2 196.55 189.44 5.42 o -3 3 2 544.98 521.60 7.23 o -1 3 2 54.84 52.57 1.90 o 1 3 2 3313.37 3339.24 23.11 o 3 3 2 1138.60 1172.18 10.82 o 5 3 2 685.81 696.37 9.32 o 7 3 2 858.52 818.65 15.07 o 9 3 2 15.67 13.24 3.16 o -8 4 2 8.00 4.20 2.21 o -6 4 2 318.94 293.10 7.72 o -4 4 2 102.63 92.12 4.30 o -2 4 2 1619.74 1567.00 15.86 o 0 4 2 0.98 1.88 1.77 o 2 4 2 1284.71 1288.27 15.75 o 4 4 2 4.64 2.54 1.73 o 6 4 2 511.15 504.91 15.25 o 8 4 2 9.44 3.43 3.39 o -5 5 2 980.95 1004.21 18.88 o -3 5 2 50.65 55.21 4.72 o -1 5 2 1207.14 1227.48 16.79 o 1 5 2 75.40 83.59 4.85 o 3 5 2 149.35 137.51 8.58 o 5 5 2 28.68 22.13 4.51 o -11 1 3 1.07 2.65 2.04 o -9 1 3 0.71 -0.27 1.09 o -7 1 3 201.51 222.74 4.77 o -5 1 3 6100.71 6447.25 44.28 o -3 1 3 6592.65 6719.86 40.25 o -1 1 3 11934.36 11776.81 84.96 o 1 1 3 44854.16 37908.61 988.78 o 3 1 3 2722.87 2870.24 20.58 o 5 1 3 4610.03 4605.03 29.88 o 7 1 3 2131.18 2122.08 21.28 o 9 1 3 0.59 -0.37 1.41 o 11 1 3 20.27 32.13 4.16 o -10 2 3 887.08 857.88 16.93 o -8 2 3 459.93 462.28 9.11 o -6 2 3 2754.26 2594.97 21.86 o -4 2 3 478.30 550.23 6.57 o -2 2 3 4154.52 4154.34 29.39 o 0 2 3 14.00 16.26 0.99 o 2 2 3 62.19 61.37 2.06 o 4 2 3 1198.66 1183.76 10.27 o 6 2 3 1.09 1.58 0.99 o 8 2 3 1943.05 1946.41 25.48 o 10 2 3 308.71 290.92 30.06 o -9 3 3 99.73 98.85 5.10 o -7 3 3 1573.12 1597.68 19.52 o -5 3 3 572.15 585.74 9.82 o -3 3 3 1556.02 1609.85 15.03 o -1 3 3 1203.72 1275.15 12.46 o 1 3 3 81.17 95.53 2.54 o 3 3 3 645.22 678.27 7.66 o 5 3 3 75.34 80.73 4.07 o 7 3 3 1419.58 1429.24 18.08 o 9 3 3 1021.64 1073.19 19.31 o -8 4 3 0.01 2.47 2.02 o -6 4 3 449.96 434.24 9.58 o -4 4 3 2138.29 2105.80 23.08 o -2 4 3 72.74 70.84 4.13 o 0 4 3 2910.98 2874.42 24.29 o 2 4 3 1589.72 1588.04 15.92 o 4 4 3 185.86 169.59 17.92 o 6 4 3 415.46 408.21 10.89 o 8 4 3 0.45 1.55 2.25 o -5 5 3 201.75 204.45 10.42 o -3 5 3 51.48 43.44 7.18 o -1 5 3 101.21 87.76 4.48 o 1 5 3 59.19 40.52 5.24 o 3 5 3 21.88 24.73 4.67 o 5 5 3 2.59 -0.91 3.04 o -10 0 4 1189.26 1156.68 23.30 o -8 0 4 2843.36 2679.67 61.01 o -6 0 4 5700.87 5426.85 50.55 o -4 0 4 169.58 149.52 3.83 o -2 0 4 181.05 199.12 3.81 o 0 0 4 8578.60 8543.10 86.47 o 2 0 4 2024.46 1920.27 21.21 o 4 0 4 8920.25 8773.08 89.95 o 6 0 4 460.82 412.47 9.12 o 8 0 4 3746.23 3578.20 64.88 o 10 0 4 16.87 19.64 3.71 o -11 1 4 308.35 317.01 10.05 o -9 1 4 561.27 557.99 10.23 o -7 1 4 2222.25 2140.81 19.00 o -5 1 4 1787.70 1826.78 15.66 o -3 1 4 6794.52 6961.33 41.74 o -1 1 4 8667.01 8910.49 57.08 o 1 1 4 19035.18 18270.15 131.17 o 3 1 4 538.56 574.90 6.15 o 5 1 4 2445.71 2434.40 19.16 o 7 1 4 167.28 161.92 4.72 o 9 1 4 80.11 85.34 7.84 o -10 2 4 115.24 117.60 9.43 o -8 2 4 613.48 615.76 11.18 o -6 2 4 128.17 126.75 4.27 o -4 2 4 3295.61 3376.06 22.68 o -2 2 4 34.98 51.90 1.96 o 0 2 4 10104.10 10523.57 62.02 o 2 2 4 2655.74 2683.12 18.55 o 4 2 4 788.05 780.33 7.87 o 6 2 4 730.90 722.53 10.89 o 8 2 4 35.76 31.52 3.52 o 10 2 4 22.63 18.77 7.52 o -9 3 4 138.06 142.50 7.66 o -7 3 4 137.64 144.48 5.28 o -5 3 4 2200.39 2188.73 22.82 o -3 3 4 2182.32 2152.22 18.70 o -1 3 4 1.56 -0.17 0.76 o 1 3 4 1751.87 1691.24 13.71 o 3 3 4 889.68 884.47 9.15 o 5 3 4 10.54 11.51 1.83 o 7 3 4 158.02 172.05 5.81 o 9 3 4 24.21 22.43 4.32 o -8 4 4 225.15 231.82 7.58 o -6 4 4 0.44 -0.09 1.67 o -4 4 4 845.97 837.39 13.62 o -2 4 4 69.45 70.90 3.21 o 0 4 4 729.88 727.07 9.72 o 2 4 4 56.74 56.83 4.17 o 4 4 4 529.36 518.48 18.48 o 6 4 4 83.34 100.12 5.89 o -5 5 4 306.12 309.32 8.59 o -3 5 4 48.11 47.99 3.72 o -1 5 4 15.30 10.28 2.64 o 1 5 4 203.17 197.29 8.78 o 3 5 4 977.61 1001.60 22.91 o 5 5 4 67.92 68.60 6.95 o -11 1 5 141.53 138.03 10.63 o -9 1 5 2653.97 2628.20 27.27 o -7 1 5 685.61 714.18 9.22 o -5 1 5 5037.62 5142.97 35.60 o -3 1 5 9815.88 10056.43 63.97 o -1 1 5 12.56 15.63 0.83 o 1 1 5 1311.79 1245.81 10.50 o 3 1 5 35.20 55.52 1.76 o 5 1 5 65.52 62.16 2.29 o 7 1 5 38.66 39.30 2.67 o 9 1 5 7.63 12.25 4.19 o -10 2 5 20.91 24.44 3.56 o -8 2 5 751.24 767.58 12.21 o -6 2 5 2.25 -1.13 1.04 o -4 2 5 766.70 827.35 9.00 o -2 2 5 469.11 450.84 5.89 o 0 2 5 751.57 815.26 8.68 o 2 2 5 3480.54 3595.00 23.85 o 4 2 5 2864.42 2863.35 20.49 o 6 2 5 767.60 765.21 11.40 o 8 2 5 1247.05 1194.54 27.59 o 10 2 5 32.38 48.18 14.49 o -9 3 5 0.19 0.41 1.80 o -7 3 5 7.77 11.00 2.12 o -5 3 5 358.57 355.45 7.58 o -3 3 5 15.37 10.13 1.41 o -1 3 5 1801.83 1823.75 16.35 o 1 3 5 5.25 2.37 0.82 o 3 3 5 2581.64 2572.63 21.78 o 5 3 5 78.35 75.97 3.77 o 7 3 5 832.52 853.56 13.53 o 9 3 5 22.07 26.55 4.73 o -8 4 5 330.71 337.43 9.16 o -6 4 5 359.90 328.42 8.36 o -4 4 5 2451.79 2419.47 29.83 o -2 4 5 240.92 235.42 5.44 o 0 4 5 753.43 781.35 11.78 o 2 4 5 217.56 233.02 6.18 o 4 4 5 80.62 72.89 6.04 o 6 4 5 60.29 71.65 5.24 o -5 5 5 1.50 1.24 1.98 o -3 5 5 173.32 177.81 6.24 o -1 5 5 245.27 244.90 8.33 o 1 5 5 82.00 85.78 5.50 o 3 5 5 33.32 30.38 5.09 o 5 5 5 14.89 13.37 4.35 o -10 0 6 63.15 71.01 5.91 o -8 0 6 7.68 19.94 3.21 o -6 0 6 43.68 50.52 3.05 o -4 0 6 5026.59 5693.62 50.13 o -2 0 6 6395.95 6593.81 55.94 o 0 0 6 3760.86 3915.52 34.23 o 2 0 6 15582.53 14215.05 116.86 o 4 0 6 242.95 233.51 5.21 o 6 0 6 4818.76 4933.76 78.50 o 8 0 6 1504.09 1499.59 34.66 o 10 0 6 29.84 36.37 7.58 o -11 1 6 16.28 11.33 4.01 o -9 1 6 272.08 271.69 13.83 o -7 1 6 366.05 371.03 6.38 o -5 1 6 1452.07 1366.30 11.27 o -3 1 6 251.27 312.65 3.90 o -1 1 6 2561.83 2564.08 16.92 o 1 1 6 340.37 374.23 4.83 o 3 1 6 134.68 174.41 3.14 o 5 1 6 808.49 853.89 9.27 o 7 1 6 81.42 82.22 4.37 o 9 1 6 306.64 341.32 11.89 o -10 2 6 165.25 175.03 12.84 o -8 2 6 2.34 4.76 1.71 o -6 2 6 1082.64 1072.79 13.86 o -4 2 6 1995.67 2018.70 17.22 o -2 2 6 21.20 16.99 2.02 o 0 2 6 3771.64 3986.93 25.77 o 2 2 6 6430.80 6637.00 41.14 o 4 2 6 1221.97 1248.61 12.58 o 6 2 6 250.42 253.06 9.63 o 8 2 6 849.49 860.52 15.77 o -9 3 6 642.04 617.85 12.74 o -7 3 6 30.42 28.47 3.85 o -5 3 6 1922.20 1817.70 21.89 o -3 3 6 422.70 394.08 6.46 o -1 3 6 660.57 663.55 8.43 o 1 3 6 403.30 400.21 7.40 o 3 3 6 2.98 3.24 1.12 o 5 3 6 8.78 7.28 1.70 o 7 3 6 56.21 56.87 3.90 o -8 4 6 163.66 163.41 8.75 o -6 4 6 623.40 618.41 11.72 o -4 4 6 591.30 626.49 11.08 o -2 4 6 436.19 426.60 7.45 o 0 4 6 560.34 555.44 9.82 o 2 4 6 87.93 97.98 4.30 o 4 4 6 71.68 73.94 4.82 o 6 4 6 18.67 13.38 3.62 o -5 5 6 0.97 -0.63 1.77 o -3 5 6 561.11 527.81 12.74 o -1 5 6 133.34 124.14 7.72 o 1 5 6 1067.43 1069.14 18.82 o 3 5 6 969.08 969.80 22.92 o -11 1 7 736.51 758.96 16.28 o -9 1 7 911.74 883.37 19.33 o -7 1 7 577.02 545.95 8.14 o -5 1 7 2672.89 2541.38 18.41 o -3 1 7 142.49 167.54 2.87 o -1 1 7 254.10 285.76 3.53 o 1 1 7 465.86 513.44 6.14 o 3 1 7 1648.00 1650.12 13.70 o 5 1 7 579.26 603.30 8.84 o 7 1 7 562.35 592.41 13.70 o 9 1 7 1027.39 1059.77 28.61 o -10 2 7 105.97 116.63 6.65 o -8 2 7 420.74 428.95 9.01 o -6 2 7 264.45 228.49 7.56 o -4 2 7 4750.06 4846.00 37.38 o -2 2 7 5323.83 5301.55 37.31 o 0 2 7 2566.35 2523.87 19.62 o 2 2 7 6486.11 6265.97 49.16 o 4 2 7 10.12 6.92 1.29 o 6 2 7 385.05 395.84 8.19 o 8 2 7 53.47 56.62 4.49 o -9 3 7 1.56 -0.11 1.72 o -7 3 7 546.58 547.10 10.56 o -5 3 7 254.94 258.19 6.56 o -3 3 7 3511.13 3451.30 27.51 o -1 3 7 33.05 37.66 2.53 o 1 3 7 5140.82 5018.30 42.12 o 3 3 7 638.41 603.78 8.54 o 5 3 7 654.96 630.70 10.84 o 7 3 7 55.39 50.02 3.78 o -8 4 7 57.71 56.56 4.52 o -6 4 7 308.12 308.96 8.18 o -4 4 7 330.64 344.55 8.10 o -2 4 7 277.34 267.39 8.18 o 0 4 7 126.12 116.42 7.31 o 2 4 7 408.31 439.06 8.93 o 4 4 7 1003.86 964.08 19.61 o 6 4 7 5.21 4.90 2.84 o -5 5 7 143.04 141.08 7.42 o -3 5 7 49.88 42.61 4.49 o -1 5 7 26.55 24.38 3.77 o 1 5 7 12.44 5.16 4.47 o 3 5 7 0.00 1.41 2.57 o -10 0 8 202.16 205.41 10.50 o -8 0 8 9345.05 9436.75 114.01 o -6 0 8 3340.20 3340.62 33.43 o -4 0 8 12902.25 12839.15 107.26 o -2 0 8 14005.20 13956.21 114.99 o 0 0 8 3069.03 3247.11 30.83 o 2 0 8 2906.40 2784.70 26.72 o 4 0 8 1157.36 1183.58 14.74 o 6 0 8 246.80 235.57 10.84 o -11 1 8 691.70 707.79 15.84 o -9 1 8 31.16 37.15 3.93 o -7 1 8 2465.49 2454.24 24.56 o -5 1 8 28.06 22.26 1.43 o -3 1 8 997.59 1017.38 8.90 o -1 1 8 2325.19 2573.11 23.43 o 1 1 8 2817.11 2968.34 22.48 o 3 1 8 2321.08 2379.33 19.53 o 5 1 8 2670.26 2656.82 24.76 o 7 1 8 149.07 155.07 7.03 o 9 1 8 286.39 310.96 17.51 o -10 2 8 517.61 524.30 13.15 o -8 2 8 128.87 143.02 5.24 o -6 2 8 56.10 58.14 3.33 o -4 2 8 394.21 403.88 6.27 o -2 2 8 2640.44 2609.35 20.84 o 0 2 8 2929.47 3043.60 23.08 o 2 2 8 189.81 147.86 4.26 o 4 2 8 2336.09 2226.63 25.61 o 6 2 8 147.84 129.57 4.77 o 8 2 8 130.04 148.74 9.99 o -9 3 8 495.69 484.48 10.83 o -7 3 8 84.58 71.40 4.23 o -5 3 8 218.72 225.41 6.17 o -3 3 8 673.42 669.15 9.10 o -1 3 8 157.56 134.95 4.44 o 1 3 8 145.07 167.93 5.01 o 3 3 8 550.77 578.89 14.50 o 5 3 8 112.43 111.99 4.78 o 7 3 8 114.34 112.75 5.32 o -8 4 8 29.22 25.10 3.42 o -6 4 8 15.62 7.48 2.24 o -4 4 8 100.85 93.16 4.58 o -2 4 8 39.57 29.66 2.88 o 0 4 8 573.93 563.49 13.48 o 2 4 8 20.06 19.44 3.43 o 4 4 8 233.38 246.61 8.40 o 6 4 8 1.50 0.34 2.52 o -5 5 8 355.40 353.53 11.23 o -3 5 8 1446.95 1444.53 28.71 o -1 5 8 12.17 15.36 4.11 o 1 5 8 597.89 613.44 11.96 o 3 5 8 100.44 101.68 8.03 o -11 1 9 351.13 357.93 11.16 o -9 1 9 168.47 179.58 11.82 o -7 1 9 0.01 2.01 1.28 o -5 1 9 47.83 41.94 1.88 o -3 1 9 1170.58 1213.62 10.35 o -1 1 9 1764.51 1758.53 14.95 o 1 1 9 883.21 936.81 10.73 o 3 1 9 5987.83 5910.88 41.95 o 5 1 9 511.96 492.19 8.46 o 7 1 9 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