#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2213320.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_2213320_Fobs loop_ _publ_author_name 'Yang, Wei' 'Ren, Zhi-Gang' 'Dai, Jie' 'Ng, Seik Weng' _publ_section_title ; 3-[4,5-Bis(2-cyanoethylsulfanyl)-1,3-dithiol-2-yl]-1,3-thiazolidine-2-thione ; _journal_coeditor_code GK2065 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2598 _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 96.337 _cell_angle_gamma 90.000 _cell_length_a 25.2518 _cell_length_b 8.2516 _cell_length_c 16.0168 _exptl_crystal_F_000 1616.00 _reflns_d_resolution_high 0.7701 _[local]_cod_data_source_file gk2065Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' a in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 203.97 _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 10 0 0 6885.94 5893.78 89.22 o 12 0 0 15866.30 14767.26 301.75 o 14 0 0 8201.61 7173.26 191.36 o 16 0 0 93.91 114.15 8.65 o 18 0 0 27257.35 25457.40 620.48 o 20 0 0 3382.98 3075.78 68.25 o 22 0 0 7405.00 6907.60 318.54 o 24 0 0 3917.22 4190.04 82.84 o 26 0 0 855.09 914.85 26.94 o 28 0 0 597.85 623.51 42.23 o 30 0 0 1274.26 1270.66 102.66 o 32 0 0 688.92 894.73 177.69 o 3 1 0 6244.43 6557.90 191.78 o 5 1 0 9087.53 9081.85 281.11 o 7 1 0 4799.29 4457.88 42.40 o 9 1 0 1408.16 1341.16 13.46 o 11 1 0 3519.27 2856.51 39.06 o 13 1 0 669.83 655.41 10.06 o 15 1 0 455.33 475.58 10.33 o 17 1 0 3856.74 3703.12 59.86 o 19 1 0 3345.84 3150.26 50.65 o 21 1 0 923.61 912.89 19.36 o 23 1 0 468.45 415.27 10.78 o 25 1 0 117.60 129.85 7.92 o 27 1 0 0.24 17.79 8.97 o 29 1 0 492.00 508.33 13.66 o 31 1 0 62.72 73.44 8.69 o 2 2 0 5141.32 5464.73 96.51 o 4 2 0 5451.79 5964.51 130.52 o 6 2 0 13045.53 13162.83 586.48 o 8 2 0 68.18 42.68 6.58 o 10 2 0 5862.63 5893.05 114.03 o 12 2 0 8733.83 9345.46 148.57 o 14 2 0 44.75 40.28 6.20 o 16 2 0 13235.73 13357.42 232.74 o 18 2 0 3683.98 3522.70 53.33 o 20 2 0 129.90 169.43 8.20 o 22 2 0 1383.78 1356.62 26.93 o 24 2 0 545.03 504.53 28.36 o 26 2 0 1979.09 2082.14 75.65 o 28 2 0 274.97 319.12 13.53 o 30 2 0 1529.77 1632.56 100.42 o 32 2 0 459.47 495.78 17.89 o 1 3 0 24173.07 26983.40 804.08 o 3 3 0 9214.71 9596.52 151.15 o 5 3 0 368.51 344.76 5.98 o 7 3 0 20347.32 20160.80 1145.13 o 9 3 0 12815.93 13152.74 406.83 o 11 3 0 1033.41 1060.19 20.16 o 13 3 0 11.72 40.22 19.59 o 15 3 0 20405.76 19998.48 319.61 o 17 3 0 7583.58 7261.98 89.87 o 19 3 0 55.64 57.90 5.02 o 21 3 0 82.48 41.11 14.77 o 23 3 0 7308.07 7396.82 167.33 o 25 3 0 3995.95 4062.10 72.21 o 27 3 0 12.13 23.65 12.01 o 29 3 0 2484.10 2622.45 58.98 o 31 3 0 599.12 690.82 24.63 o 0 4 0 10020.66 10414.47 266.41 o 2 4 0 4721.77 4963.78 123.82 o 4 4 0 898.10 862.74 15.90 o 6 4 0 11534.76 12037.35 284.72 o 8 4 0 1.63 23.34 3.39 o 10 4 0 5177.73 5299.61 167.26 o 12 4 0 5265.51 5624.08 70.48 o 14 4 0 766.00 671.43 11.04 o 16 4 0 397.99 373.98 13.31 o 18 4 0 2774.46 2510.95 68.49 o 20 4 0 932.58 887.14 38.51 o 22 4 0 94.56 83.08 8.25 o 24 4 0 457.65 490.02 27.49 o 26 4 0 72.98 64.33 8.10 o 28 4 0 115.25 117.17 15.30 o 30 4 0 74.08 67.85 9.39 o 1 5 0 271.78 293.74 9.90 o 3 5 0 792.77 867.77 22.52 o 5 5 0 4546.93 4791.37 142.35 o 7 5 0 959.47 876.76 18.27 o 9 5 0 2529.10 2422.81 67.54 o 11 5 0 4246.35 4212.59 128.64 o 13 5 0 2965.60 2717.10 45.91 o 15 5 0 9546.55 9332.57 236.84 o 17 5 0 1180.23 1233.77 27.38 o 19 5 0 3109.37 3089.51 66.76 o 21 5 0 690.73 692.44 27.67 o 23 5 0 3452.95 3337.45 63.97 o 25 5 0 3882.35 3872.82 73.92 o 27 5 0 897.46 886.08 35.30 o 0 6 0 1660.34 1663.97 94.94 o 2 6 0 3452.27 3614.60 144.59 o 4 6 0 126.89 138.57 5.61 o 6 6 0 11902.55 11524.23 355.03 o 8 6 0 3463.82 3458.62 114.96 o 10 6 0 1083.13 992.31 44.11 o 12 6 0 1295.16 1393.66 51.30 o 14 6 0 0.03 31.27 9.03 o 16 6 0 313.16 274.66 14.14 o 18 6 0 2528.72 2661.50 60.18 o 20 6 0 1932.04 1968.20 49.91 o 22 6 0 795.43 812.70 50.29 o 24 6 0 472.57 532.56 31.26 o 26 6 0 37.31 28.16 7.78 o 1 7 0 3505.99 3580.80 166.56 o 3 7 0 600.77 564.16 36.77 o 5 7 0 1944.89 2050.66 91.75 o 7 7 0 255.37 239.78 10.33 o 9 7 0 1435.28 1302.23 71.94 o 11 7 0 1527.22 1601.41 76.52 o 13 7 0 346.60 335.93 14.32 o 15 7 0 30.25 43.45 7.40 o 17 7 0 1808.46 1737.33 70.17 o 19 7 0 394.51 399.75 16.66 o 21 7 0 2412.76 2573.37 49.82 o 23 7 0 255.14 229.04 17.98 o 0 8 0 20003.94 20048.64 2103.68 o 2 8 0 8193.30 7875.77 494.73 o 4 8 0 2.79 35.45 16.80 o 6 8 0 463.40 418.81 21.54 o 8 8 0 2888.96 2818.78 53.04 o 10 8 0 1433.59 1410.03 75.10 o 12 8 0 1127.24 1147.19 43.09 o 14 8 0 1581.98 1552.34 52.33 o 16 8 0 2371.56 2398.27 114.39 o 18 8 0 7562.48 7792.99 245.65 o 20 8 0 1075.28 1147.22 29.05 o 1 9 0 291.81 262.04 11.24 o 3 9 0 1079.51 979.83 92.69 o 5 9 0 3615.50 3561.46 209.40 o 7 9 0 337.86 309.65 17.95 o 9 9 0 689.63 708.90 47.41 o 11 9 0 1057.34 1087.17 27.40 o 13 9 0 1414.46 1398.11 69.58 o 15 9 0 783.04 764.27 40.34 o 17 9 0 13.34 28.38 12.61 o 0 10 0 2092.95 2112.08 68.09 o 2 10 0 3.44 11.33 16.89 o 4 10 0 187.69 181.17 26.89 o 6 10 0 3474.21 3408.50 180.34 o 8 10 0 7.84 19.73 10.13 o 10 10 0 2.45 20.65 17.49 o -31 1 1 3285.04 3713.58 74.99 o -29 1 1 513.44 507.53 14.46 o -27 1 1 1850.58 2012.01 66.59 o -25 1 1 49.68 57.27 5.74 o -23 1 1 904.36 807.99 15.31 o -21 1 1 30.37 28.75 9.23 o -19 1 1 19129.29 17736.75 335.49 o -17 1 1 17690.40 17091.56 245.56 o -15 1 1 40.05 40.57 5.09 o -13 1 1 1145.73 1012.91 16.16 o -11 1 1 4859.20 5086.00 53.17 o -7 1 1 11422.62 11574.13 209.20 o -5 1 1 7163.92 7087.45 90.06 o 3 1 1 9236.40 9022.19 633.72 o 5 1 1 3262.09 3194.38 49.08 o 9 1 1 363.70 349.05 6.27 o 11 1 1 821.83 1089.53 21.97 o 13 1 1 496.75 417.69 7.39 o 15 1 1 14058.63 13553.20 169.40 o 17 1 1 2187.42 1926.95 28.97 o 19 1 1 5876.30 5215.06 76.54 o 21 1 1 14694.62 13686.66 302.89 o 23 1 1 573.79 525.53 14.03 o 25 1 1 1615.34 1750.29 32.22 o 27 1 1 513.47 542.21 15.01 o 29 1 1 1077.67 1129.51 46.61 o 31 1 1 0.66 20.89 10.73 o -32 2 1 52.91 46.61 15.14 o -30 2 1 640.39 685.45 27.19 o -28 2 1 24.53 36.40 11.32 o -26 2 1 951.99 909.02 32.79 o -24 2 1 2801.32 2743.69 58.69 o -22 2 1 100.98 107.13 10.57 o -20 2 1 0.27 17.74 8.28 o -18 2 1 66.92 94.97 6.42 o -16 2 1 63.43 100.59 5.24 o -14 2 1 1028.46 1128.14 14.85 o -12 2 1 1.40 22.67 3.20 o -10 2 1 5422.88 5919.49 96.38 o -8 2 1 9873.77 10453.06 189.15 o -4 2 1 7854.25 8362.88 138.17 o 0 2 1 908.52 897.21 22.71 o 2 2 1 2469.80 2623.36 54.20 o 4 2 1 3651.54 3335.31 96.39 o 6 2 1 8416.59 8562.44 186.55 o 8 2 1 1402.96 1606.32 22.46 o 10 2 1 1056.39 1106.81 19.12 o 12 2 1 16700.04 17093.61 246.89 o 14 2 1 1177.15 1263.68 20.31 o 16 2 1 12595.17 12002.23 165.55 o 18 2 1 2458.73 2088.84 31.87 o 20 2 1 8402.36 7983.27 117.74 o 22 2 1 5.83 24.18 7.10 o 24 2 1 226.86 245.35 12.93 o 26 2 1 164.64 159.09 10.33 o 28 2 1 474.57 577.13 18.54 o 30 2 1 1108.88 1097.76 42.84 o -31 3 1 651.63 707.66 40.41 o -29 3 1 1737.92 1833.03 37.20 o -27 3 1 2981.11 3187.38 64.75 o -25 3 1 244.00 220.30 20.59 o -23 3 1 524.08 324.44 40.05 o -21 3 1 365.26 286.99 8.38 o -19 3 1 12.54 15.28 3.39 o -17 3 1 6.22 10.16 5.83 o -15 3 1 9213.58 8912.30 107.89 o -13 3 1 16951.63 17571.19 291.96 o -11 3 1 742.40 639.62 17.67 o -7 3 1 15250.33 15781.30 492.30 o -5 3 1 6374.03 6614.56 108.79 o -3 3 1 402.32 354.15 6.90 o -1 3 1 5179.58 5124.50 80.84 o 1 3 1 8844.13 9076.17 211.15 o 3 3 1 14695.92 15217.30 386.71 o 7 3 1 3561.55 3880.14 90.00 o 9 3 1 1045.26 736.55 13.45 o 11 3 1 13480.81 13202.62 365.75 o 13 3 1 1176.58 1128.84 16.11 o 15 3 1 455.49 383.59 7.87 o 17 3 1 9148.20 8977.82 132.11 o 19 3 1 250.56 265.44 12.85 o 21 3 1 27.54 42.22 10.99 o 23 3 1 3920.74 3903.55 70.06 o 25 3 1 95.63 89.13 17.16 o 27 3 1 119.47 127.98 13.95 o 29 3 1 2044.79 2281.00 48.95 o 31 3 1 257.22 312.85 15.59 o -30 4 1 36.01 36.39 8.42 o -28 4 1 89.89 87.47 9.24 o -26 4 1 1537.33 1534.85 31.98 o -24 4 1 990.14 1061.58 23.46 o -22 4 1 0.09 23.14 15.01 o -20 4 1 1.70 16.13 7.12 o -18 4 1 1332.46 1078.60 19.04 o -16 4 1 17101.06 16998.94 268.50 o -14 4 1 1.30 8.85 9.00 o -12 4 1 24522.48 24714.75 825.97 o -10 4 1 7394.42 7170.06 191.89 o -6 4 1 12842.58 13872.94 255.26 o -2 4 1 22707.80 22373.98 955.01 o 0 4 1 4292.59 4174.86 101.85 o 2 4 1 13359.07 13938.30 444.64 o 4 4 1 3902.85 3918.90 131.64 o 8 4 1 248.26 275.00 5.97 o 10 4 1 36.72 79.51 4.15 o 12 4 1 10059.11 9966.92 218.27 o 14 4 1 1624.24 1549.82 31.58 o 16 4 1 5949.87 6006.21 80.99 o 18 4 1 63.32 65.54 5.72 o 20 4 1 11883.11 11699.17 301.88 o 22 4 1 16750.12 17452.64 469.04 o 24 4 1 11.86 32.43 11.11 o 26 4 1 29.31 23.08 7.91 o 28 4 1 223.14 210.13 15.24 o 30 4 1 5414.13 6100.45 147.10 o -27 5 1 350.10 383.69 17.46 o -25 5 1 5577.80 5834.68 140.42 o -23 5 1 18.99 21.58 14.09 o -21 5 1 1989.36 1866.79 34.24 o -19 5 1 2124.95 2157.00 49.75 o -17 5 1 951.05 1099.80 32.98 o -15 5 1 405.72 381.55 12.99 o -13 5 1 25509.62 27290.36 616.55 o -11 5 1 7029.37 6966.48 194.72 o -9 5 1 2060.77 2170.07 92.06 o -7 5 1 6923.75 6719.74 163.25 o -5 5 1 160.90 168.57 7.24 o -3 5 1 14927.02 15486.97 377.10 o -1 5 1 14386.53 14892.68 501.01 o 1 5 1 4944.43 5106.14 227.84 o 3 5 1 5714.80 5994.58 173.75 o 5 5 1 26009.74 27419.49 445.01 o 7 5 1 2238.12 2115.54 61.32 o 9 5 1 1537.05 1457.12 45.80 o 11 5 1 1008.12 966.22 19.47 o 13 5 1 1241.14 1195.31 22.26 o 15 5 1 1047.98 960.72 24.88 o 17 5 1 10.78 12.33 7.98 o 19 5 1 2046.64 1925.42 44.28 o 21 5 1 4.21 6.05 11.98 o 23 5 1 812.77 878.37 21.88 o 25 5 1 1179.25 1224.90 53.11 o 27 5 1 2152.34 2253.86 48.38 o -26 6 1 123.80 171.56 23.54 o -24 6 1 6807.09 7329.42 212.01 o -22 6 1 293.32 294.56 14.56 o -20 6 1 236.03 239.53 12.72 o -18 6 1 842.07 805.79 21.45 o -16 6 1 347.27 393.73 13.70 o -14 6 1 1062.40 1018.52 25.61 o -12 6 1 115.30 131.58 9.47 o -10 6 1 30.07 36.04 8.73 o -8 6 1 2207.43 2131.67 73.18 o -6 6 1 3969.79 3939.07 127.37 o -4 6 1 1349.55 1391.91 56.77 o -2 6 1 405.82 381.46 17.56 o 0 6 1 92.01 64.54 4.90 o 2 6 1 79.79 67.52 6.57 o 4 6 1 10172.46 9936.74 439.40 o 6 6 1 770.49 761.95 15.64 o 8 6 1 2312.99 2244.18 69.46 o 10 6 1 1615.56 1501.65 33.33 o 12 6 1 1160.02 1014.29 23.83 o 14 6 1 85.85 92.56 11.56 o 16 6 1 312.73 372.76 14.98 o 18 6 1 6.88 18.00 13.25 o 20 6 1 287.99 260.85 20.93 o 22 6 1 414.39 372.17 15.62 o 24 6 1 457.26 457.81 25.43 o 26 6 1 30.56 44.07 9.44 o -23 7 1 846.19 879.22 26.71 o -21 7 1 216.24 230.69 12.59 o -19 7 1 2772.32 2701.34 68.40 o -17 7 1 1122.31 1144.03 34.05 o -15 7 1 1553.01 1554.17 49.98 o -13 7 1 1713.29 1703.45 63.25 o -11 7 1 213.85 226.93 11.14 o -9 7 1 2370.51 2278.08 121.75 o -7 7 1 8392.22 8148.02 282.11 o -5 7 1 1.89 33.15 5.60 o -3 7 1 82.46 75.91 10.51 o -1 7 1 3278.63 3272.61 138.17 o 1 7 1 3007.04 2730.55 115.40 o 3 7 1 8919.62 8168.46 489.59 o 5 7 1 18182.60 16965.81 1082.33 o 7 7 1 4786.35 4930.94 217.43 o 9 7 1 4475.46 4102.55 248.61 o 11 7 1 581.21 546.26 38.51 o 13 7 1 11746.35 12053.54 480.60 o 15 7 1 2432.25 2527.71 95.06 o 17 7 1 2.93 30.86 16.19 o 19 7 1 183.58 202.17 15.45 o 21 7 1 3113.96 3115.38 72.75 o 23 7 1 5566.24 5811.66 169.79 o -20 8 1 3.26 12.40 15.34 o -18 8 1 4.84 72.16 28.13 o -16 8 1 111.81 108.05 14.12 o -14 8 1 110.79 162.57 30.42 o -12 8 1 209.11 171.84 11.27 o -10 8 1 320.73 320.63 14.14 o -8 8 1 13.72 17.17 12.24 o -6 8 1 215.59 200.43 18.04 o -4 8 1 6344.97 6094.53 229.17 o -2 8 1 244.20 263.58 10.24 o 0 8 1 913.52 807.38 62.32 o 2 8 1 2122.20 2080.39 92.84 o 4 8 1 1402.55 1302.72 100.07 o 6 8 1 1703.76 1726.58 104.91 o 8 8 1 8.46 32.97 10.89 o 10 8 1 145.95 133.50 18.57 o 12 8 1 4324.11 4453.57 148.20 o 14 8 1 799.32 759.29 35.37 o 16 8 1 1313.65 1385.97 49.53 o 18 8 1 2648.65 2646.32 96.84 o 20 8 1 2083.31 1999.19 41.82 o -17 9 1 1810.46 1870.93 99.75 o -15 9 1 3571.23 3698.81 77.15 o -13 9 1 762.45 655.33 35.90 o -11 9 1 154.12 179.75 13.60 o -9 9 1 1.59 22.76 13.32 o -7 9 1 301.77 266.55 16.01 o -5 9 1 39.41 43.28 7.03 o -3 9 1 42.74 73.00 16.78 o -1 9 1 1355.73 1217.00 47.82 o 1 9 1 653.26 538.30 40.16 o 3 9 1 178.82 224.73 23.35 o 5 9 1 121.32 121.72 14.14 o 7 9 1 12.08 23.53 9.04 o 9 9 1 40.30 33.88 8.35 o 11 9 1 267.12 247.99 15.56 o 13 9 1 1580.98 1618.80 59.50 o 15 9 1 5612.80 5740.60 157.70 o 17 9 1 1080.31 995.13 84.34 o -10 10 1 855.35 722.35 32.03 o -8 10 1 245.58 193.12 27.28 o -6 10 1 157.18 196.49 26.84 o -4 10 1 23.12 13.53 9.04 o -2 10 1 494.43 511.29 26.66 o 0 10 1 435.87 446.53 22.21 o 2 10 1 3347.67 3574.61 81.90 o 4 10 1 323.80 354.18 21.01 o 6 10 1 137.21 96.31 9.48 o 8 10 1 441.90 417.71 36.96 o 10 10 1 77.00 67.80 21.37 o -32 0 2 40.08 32.01 6.65 o -30 0 2 338.82 364.14 44.02 o -28 0 2 207.07 245.55 14.65 o -26 0 2 860.17 912.70 24.39 o -24 0 2 6409.83 6235.83 297.15 o -22 0 2 123.25 159.75 10.93 o -20 0 2 313.25 309.49 14.06 o -18 0 2 1133.28 1132.49 25.94 o -16 0 2 4287.36 4263.47 109.89 o -14 0 2 16505.81 16684.75 385.43 o -8 0 2 370.97 342.44 15.65 o 4 0 2 6785.25 6776.48 406.61 o 6 0 2 16417.32 16803.15 451.05 o 10 0 2 13653.07 12831.03 365.70 o 12 0 2 3165.82 3299.54 108.13 o 16 0 2 529.85 463.98 58.31 o 18 0 2 5984.56 5411.17 125.88 o 20 0 2 392.21 308.72 13.26 o 22 0 2 32.22 41.84 28.31 o 24 0 2 665.05 629.15 20.22 o 26 0 2 8708.83 9388.49 248.37 o 28 0 2 21593.03 23021.59 1004.23 o 32 0 2 4382.00 4728.68 549.88 o -31 1 2 5.01 28.44 11.76 o -29 1 2 2247.05 2433.51 73.12 o -27 1 2 901.77 935.98 18.04 o -25 1 2 43.49 33.47 4.87 o -23 1 2 170.53 168.86 7.45 o -21 1 2 16066.13 15264.03 298.27 o 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