#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/12/2011238.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_2011238_Fobs loop_ _publ_author_name 'Han, Bong-Hwan' 'Choi, Moon-Gun' _publ_section_title ; Tetrakis(3,4-ethylenedioxy-2-thienyl)silane carbon tetrachloride solvate ; _journal_issue 8 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1001 _journal_page_last 1003 _journal_volume 56 _journal_year 2000 _space_group_IT_number 82 _symmetry_space_group_name_Hall 'I -4' _symmetry_space_group_name_H-M 'I -4' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 13.1846 _cell_length_b 13.1846 _cell_length_c 8.8493 _exptl_crystal_F_000 760.00 _reflns_d_resolution_high 0.8006 _[local]_cod_data_source_file oa1098Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' T4 in I-4' _shelx_refln_list_code 4 _shelx_f_calc_maximum 165.93 _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' 'y, -x, -z' '-y, x, -z' 'x+1/2, y+1/2, z+1/2' '-x+1/2, -y+1/2, z+1/2' 'y+1/2, -x+1/2, -z+1/2' '-y+1/2, x+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 1 1 0 1735.83 1737.53 9.25 o 0 2 0 3197.13 3286.39 14.89 o 2 2 0 4167.83 4135.37 17.30 o -1 3 0 663.56 788.57 7.45 o 1 3 0 16289.62 15195.03 64.39 o 3 3 0 6588.25 5973.77 42.05 o -2 4 0 10119.61 10534.45 39.27 o 0 4 0 349.11 422.76 7.00 o 2 4 0 174.61 208.45 6.32 o 4 4 0 9844.83 9897.83 53.56 o -3 5 0 3406.32 3142.26 19.93 o -1 5 0 1261.14 1126.63 11.51 o 1 5 0 0.15 4.21 2.63 o 3 5 0 2994.67 2760.27 23.39 o 5 5 0 113.36 110.43 5.27 o -4 6 0 2350.98 2259.05 17.53 o -2 6 0 145.55 145.48 5.72 o 0 6 0 993.32 1122.79 11.28 o 2 6 0 7804.94 7997.60 46.34 o 4 6 0 1860.22 2046.85 29.49 o 6 6 0 27.91 43.55 4.51 o -5 7 0 1011.56 1083.15 12.71 o -3 7 0 2876.06 2792.09 20.16 o -1 7 0 2015.05 1969.44 16.02 o 1 7 0 5.16 -1.28 3.61 o 3 7 0 4026.84 4118.44 32.35 o 5 7 0 1528.07 1551.65 20.31 o 7 7 0 0.40 2.78 4.51 o -6 8 0 2214.20 2469.76 21.44 o -4 8 0 6302.00 6095.40 35.58 o -2 8 0 5458.73 5611.49 31.44 o 0 8 0 3253.04 3232.53 25.20 o 2 8 0 5705.53 5708.00 40.47 o 4 8 0 849.83 867.33 16.25 o 6 8 0 3890.49 3791.52 29.34 o 8 8 0 285.04 255.31 12.26 o -7 9 0 744.51 721.02 17.45 o -5 9 0 337.08 327.98 9.25 o -3 9 0 1497.90 1476.80 16.55 o -1 9 0 458.49 432.84 9.63 o 1 9 0 30.07 51.60 6.32 o 3 9 0 330.79 321.36 11.51 o 5 9 0 182.17 178.58 10.46 o 7 9 0 57.01 69.06 9.55 o 9 9 0 38.89 44.83 11.28 o -8 10 0 5326.37 5078.38 60.93 o -6 10 0 203.95 200.62 9.85 o -4 10 0 54.56 66.27 6.62 o -2 10 0 132.55 139.47 7.90 o 0 10 0 5394.26 5112.75 36.41 o 2 10 0 3930.26 3807.16 37.84 o 4 10 0 3.09 10.16 6.62 o 6 10 0 86.91 93.50 13.62 o 8 10 0 0.04 -0.30 9.78 o 10 10 0 1482.46 1475.07 35.51 o -9 11 0 152.31 132.39 16.02 o -7 11 0 744.59 714.18 23.77 o -5 11 0 316.20 306.39 11.28 o -3 11 0 720.03 823.10 14.37 o -1 11 0 928.32 913.67 16.62 o 1 11 0 1.63 3.99 7.67 o 3 11 0 145.69 178.21 11.43 o 5 11 0 2049.86 2059.78 37.99 o 7 11 0 0.59 -7.07 10.08 o 9 11 0 119.09 102.08 14.89 o 11 11 0 1.41 17.45 14.74 o -10 12 0 13.89 14.29 13.69 o -8 12 0 6.94 11.58 12.71 o -6 12 0 155.35 173.32 16.10 o -4 12 0 17.41 12.56 7.07 o -2 12 0 1.56 1.20 6.24 o 0 12 0 75.25 87.34 10.16 o 2 12 0 1165.64 1231.79 22.94 o 4 12 0 91.60 81.92 12.94 o 6 12 0 526.15 479.40 22.34 o 8 12 0 710.13 626.69 25.05 o 10 12 0 281.47 258.39 21.06 o -9 13 0 57.72 74.17 16.85 o -7 13 0 78.56 71.39 13.16 o -5 13 0 919.73 936.77 21.97 o -3 13 0 655.97 616.24 14.37 o -1 13 0 1007.86 989.05 21.44 o 1 13 0 109.17 134.35 13.01 o 3 13 0 283.20 239.44 17.75 o 5 13 0 528.93 535.44 23.02 o 7 13 0 13.32 11.36 13.16 o 9 13 0 352.93 363.56 21.36 o -8 14 0 45.25 61.91 14.74 o -6 14 0 48.65 64.99 15.20 o -4 14 0 1380.46 1342.22 26.70 o -2 14 0 746.40 767.36 20.39 o 0 14 0 2294.09 2326.76 42.73 o 2 14 0 75.07 82.90 15.65 o 4 14 0 542.26 539.13 24.15 o 6 14 0 1024.13 1053.21 32.80 o 8 14 0 34.41 66.42 17.60 o -5 15 0 69.39 53.94 16.10 o -3 15 0 409.12 416.14 21.51 o -1 15 0 557.87 589.15 25.05 o 1 15 0 347.95 363.56 22.04 o 3 15 0 371.17 380.18 22.34 o 5 15 0 6.57 1.88 14.07 o -2 16 0 156.99 192.50 31.67 o 0 16 0 22.40 37.54 17.15 o 2 16 0 202.91 246.36 22.94 o 1 0 1 1811.53 1845.25 17.00 o 3 0 1 11948.81 11372.45 73.57 o 5 0 1 7116.33 7237.08 67.10 o 7 0 1 1410.37 1431.21 17.30 o 9 0 1 4570.05 4446.19 35.73 o 11 0 1 588.52 574.64 15.20 o 13 0 1 1133.32 1204.26 30.16 o 15 0 1 332.67 315.87 20.54 o -16 1 1 168.51 233.95 25.28 o -14 1 1 423.71 416.44 20.91 o -12 1 1 148.75 152.18 15.42 o -10 1 1 2838.79 2950.66 30.47 o -8 1 1 2726.09 2506.39 24.67 o -6 1 1 808.00 853.64 12.49 o -4 1 1 7834.94 7556.41 45.13 o -2 1 1 25549.87 23278.53 153.68 o 0 1 1 1771.17 1727.75 12.86 o 2 1 1 13250.56 12847.37 51.90 o 4 1 1 919.99 948.73 9.63 o 6 1 1 4132.67 4425.13 25.95 o 8 1 1 318.27 318.20 8.80 o 10 1 1 610.71 593.89 14.52 o 12 1 1 1037.58 1060.58 20.69 o 14 1 1 830.77 817.46 26.78 o 16 1 1 198.64 219.58 22.57 o -15 2 1 223.82 210.10 19.33 o -13 2 1 95.06 79.06 13.84 o -11 2 1 926.84 902.76 24.82 o -9 2 1 155.94 159.47 9.10 o -7 2 1 897.89 973.40 14.44 o -5 2 1 10910.10 10581.54 65.29 o -3 2 1 3974.14 4154.02 21.74 o -1 2 1 13600.17 12677.73 102.83 o 1 2 1 25894.10 23814.28 94.56 o 3 2 1 6968.57 6977.48 26.85 o 5 2 1 2524.04 2538.06 17.75 o 7 2 1 622.68 766.83 11.06 o 9 2 1 2720.28 2710.85 24.22 o 11 2 1 662.05 597.88 15.65 o 13 2 1 469.07 502.72 16.55 o 15 2 1 314.23 322.18 21.06 o -16 3 1 521.68 528.22 26.25 o -14 3 1 108.17 151.13 17.90 o -12 3 1 308.97 299.02 17.30 o -10 3 1 106.77 110.50 9.18 o -8 3 1 133.30 137.66 8.73 o -6 3 1 4135.68 3944.15 39.27 o -4 3 1 1239.84 1312.21 14.37 o -2 3 1 7180.64 7379.55 36.71 o 0 3 1 11884.13 11250.51 51.23 o 2 3 1 3926.44 4104.45 22.42 o 4 3 1 5866.72 5704.31 25.65 o 6 3 1 465.23 512.65 8.35 o 8 3 1 4204.51 4005.15 28.36 o 10 3 1 856.77 798.13 14.44 o 12 3 1 143.09 181.06 10.76 o 14 3 1 279.71 276.45 18.96 o -15 4 1 593.56 547.63 25.35 o -13 4 1 436.61 437.88 21.21 o -11 4 1 216.06 224.02 16.10 o -9 4 1 1778.68 1846.90 23.62 o -7 4 1 2686.30 2835.12 28.06 o -5 4 1 333.48 340.24 8.27 o -3 4 1 5976.43 5724.55 24.97 o -1 4 1 922.24 951.73 9.18 o 1 4 1 7920.32 7669.32 34.23 o 3 4 1 1237.57 1310.18 13.47 o 5 4 1 5170.16 5223.63 28.74 o 7 4 1 138.63 137.36 6.39 o 9 4 1 368.42 379.58 9.48 o 11 4 1 917.89 895.77 16.40 o 13 4 1 17.15 18.58 9.63 o -14 5 1 44.05 43.10 14.59 o -12 5 1 747.81 735.47 24.67 o -10 5 1 3604.84 3677.70 49.80 o -8 5 1 1337.08 1364.79 19.71 o -6 5 1 6030.08 6357.64 36.41 o -4 5 1 5175.32 5279.15 31.82 o -2 5 1 2526.77 2481.49 18.66 o 0 5 1 6963.80 7187.43 29.86 o 2 5 1 10830.01 10410.41 60.78 o 4 5 1 381.56 375.97 5.64 o 6 5 1 2033.60 2175.10 16.93 o 8 5 1 2673.15 2704.53 20.61 o 10 5 1 453.10 462.85 12.19 o 12 5 1 1999.15 2056.85 30.09 o 14 5 1 4.70 18.43 12.56 o -15 6 1 88.74 121.79 19.26 o -13 6 1 86.07 74.77 14.07 o -11 6 1 386.12 365.66 26.85 o -9 6 1 1437.83 1465.36 30.62 o -7 6 1 1059.96 1099.10 14.44 o -5 6 1 2100.07 2262.66 21.74 o -3 6 1 469.02 495.80 8.20 o -1 6 1 4246.55 4513.67 30.24 o 1 6 1 833.16 892.83 12.64 o 3 6 1 4099.82 4028.85 43.86 o 5 6 1 6116.61 6275.87 37.76 o 7 6 1 1969.00 1980.42 19.93 o 9 6 1 2855.61 2720.48 27.08 o 11 6 1 105.99 126.75 11.51 o 13 6 1 118.45 142.55 17.23 o 15 6 1 531.58 560.64 26.33 o -14 7 1 57.23 74.77 16.70 o -12 7 1 844.53 841.31 27.61 o -10 7 1 583.86 531.46 21.66 o -8 7 1 2027.29 1998.18 22.34 o -6 7 1 1956.08 1995.24 17.68 o -4 7 1 141.90 143.68 6.54 o -2 7 1 626.07 785.64 10.76 o 0 7 1 1387.91 1386.76 13.47 o 2 7 1 896.71 963.77 13.99 o 4 7 1 2645.79 2653.30 22.04 o 6 7 1 1068.30 1145.96 14.52 o 8 7 1 3083.18 3072.23 33.17 o 10 7 1 371.96 321.21 13.69 o 12 7 1 91.82 114.94 14.67 o 14 7 1 126.35 114.42 17.30 o -13 8 1 781.73 744.34 27.61 o -11 8 1 622.89 540.64 22.57 o -9 8 1 2325.55 2320.06 31.14 o -7 8 1 3118.36 3018.06 27.46 o -5 8 1 2704.55 2728.08 24.52 o -3 8 1 4237.22 4001.47 29.56 o -1 8 1 320.44 317.07 8.27 o 1 8 1 2794.49 2587.41 28.74 o 3 8 1 133.93 147.89 8.27 o 5 8 1 1342.93 1453.55 22.27 o 7 8 1 2053.82 2142.23 32.65 o 9 8 1 431.53 437.50 15.42 o 11 8 1 777.52 839.43 26.85 o 13 8 1 30.55 28.59 13.24 o -12 9 1 295.41 277.50 20.16 o -10 9 1 408.83 397.63 19.93 o -8 9 1 428.33 414.94 15.04 o -6 9 1 2754.36 2673.99 26.48 o -4 9 1 356.72 376.87 9.63 o -2 9 1 2670.99 2677.83 21.81 o 0 9 1 4519.90 4494.11 31.89 o 2 9 1 145.34 166.62 8.80 o 4 9 1 1773.50 1740.91 24.30 o 6 9 1 1455.04 1452.88 22.19 o 8 9 1 2303.23 2325.55 40.40 o 10 9 1 1927.93 1927.54 38.74 o 12 9 1 616.63 641.59 25.05 o -11 10 1 177.08 180.24 17.45 o -9 10 1 1943.97 1936.94 54.16 o -7 10 1 365.46 345.43 14.29 o -5 10 1 476.21 485.27 13.09 o -3 10 1 873.41 845.67 13.47 o -1 10 1 625.39 615.63 12.11 o 1 10 1 2865.42 2975.49 29.49 o 3 10 1 113.16 108.02 8.73 o 5 10 1 3569.35 3791.82 39.42 o 7 10 1 586.14 576.37 17.08 o 9 10 1 424.49 413.36 20.31 o 11 10 1 621.85 594.95 24.82 o 13 10 1 306.78 267.42 26.85 o -12 11 1 339.05 375.97 23.55 o -10 11 1 614.53 551.54 23.70 o -8 11 1 767.28 751.79 20.16 o -6 11 1 106.41 122.69 11.81 o -4 11 1 942.58 911.26 17.00 o -2 11 1 686.24 637.07 12.79 o 0 11 1 600.52 599.01 14.37 o 2 11 1 920.36 889.52 17.38 o 4 11 1 221.37 220.33 12.56 o 6 11 1 387.48 415.24 15.35 o 8 11 1 612.09 521.38 22.04 o 10 11 1 178.44 243.27 22.27 o 12 11 1 292.72 285.10 21.89 o -11 12 1 293.79 255.01 20.91 o -9 12 1 630.65 611.50 35.43 o -7 12 1 92.03 119.61 13.09 o -5 12 1 1954.79 1943.34 29.79 o -3 12 1 157.59 167.90 9.33 o -1 12 1 1050.01 1061.19 16.55 o 1 12 1 150.94 181.44 11.51 o 3 12 1 305.86 340.09 14.74 o 5 12 1 742.75 770.44 20.46 o 7 12 1 843.90 849.20 27.83 o 9 12 1 299.00 280.81 20.01 o 11 12 1 346.47 354.46 23.09 o -10 13 1 299.55 297.51 31.52 o -8 13 1 28.15 41.45 14.44 o -6 13 1 117.67 147.29 13.54 o -4 13 1 20.28 33.47 8.88 o -2 13 1 445.36 442.99 12.86 o 0 13 1 1139.79 1212.76 21.36 o 2 13 1 90.95 105.99 11.96 o 4 13 1 427.38 458.87 22.04 o 6 13 1 85.93 115.39 16.17 o 8 13 1 770.60 766.08 28.28 o 10 13 1 383.16 366.49 33.25 o -7 14 1 126.99 139.31 17.08 o -5 14 1 5.14 3.01 10.61 o -3 14 1 279.36 285.17 15.72 o -1 14 1 823.17 817.53 19.33 o 1 14 1 428.34 447.28 17.60 o 3 14 1 108.11 167.52 19.03 o 5 14 1 45.66 65.52 16.47 o 7 14 1 62.39 82.75 17.23 o -6 15 1 526.20 562.15 25.43 o -4 15 1 198.29 211.23 21.29 o -2 15 1 314.49 303.83 17.68 o 0 15 1 334.60 337.38 16.93 o 2 15 1 212.33 241.39 22.12 o 4 15 1 607.99 616.31 26.63 o 6 15 1 85.73 122.31 18.88 o -3 16 1 52.41 62.96 17.30 o -1 16 1 202.80 238.46 34.90 o 1 16 1 178.64 171.13 20.54 o 3 16 1 510.72 504.23 26.33 o 0 0 2 1356.42 1379.61 19.03 o 2 0 2 3059.50 3042.51 19.03 o 4 0 2 7621.10 7056.69 44.08 o 6 0 2 5630.09 5232.36 44.68 o 8 0 2 13.70 18.81 5.04 o 10 0 2 1927.11 2067.01 24.90 o 12 0 2 1410.05 1516.89 32.72 o 14 0 2 282.63 282.99 18.88 o 16 0 2 12.80 9.70 22.64 o -15 1 2 290.41 315.26 20.61 o -13 1 2 732.34 745.62 24.90 o -11 1 2 1233.18 1226.60 27.98 o -9 1 2 982.19 961.36 16.10 o -7 1 2 4780.66 4642.15 31.67 o -5 1 2 2521.22 2439.37 18.51 o -3 1 2 6377.58 5995.28 31.67 o -1 1 2 12541.36 11773.02 60.86 o 1 1 2 12641.72 11400.58 49.95 o 3 1 2 27534.15 24577.35 113.81 o 5 1 2 8738.33 8603.30 53.33 o 7 1 2 327.08 346.11 9.48 o 9 1 2 3618.20 3415.77 37.16 o 11 1 2 1890.67 1984.34 26.18 o 13 1 2 544.62 563.80 22.19 o 15 1 2 542.66 548.01 34.75 o -16 2 2 195.66 231.54 23.85 o -14 2 2 363.41 402.15 21.36 o -12 2 2 125.85 123.67 14.52 o -10 2 2 515.35 508.36 18.81 o -8 2 2 2506.32 2692.95 24.60 o -6 2 2 1795.38 1847.73 17.15 o -4 2 2 1849.76 2096.42 24.07 o -2 2 2 5940.57 6196.05 40.09 o 0 2 2 3037.49 2910.19 20.39 o 2 2 2 5865.02 5984.52 42.43 o 4 2 2 8296.26 8610.60 43.48 o 6 2 2 300.98 277.95 7.60 o 8 2 2 488.11 514.46 10.83 o 10 2 2 112.56 131.87 9.63 o 12 2 2 138.29 191.45 16.25 o 14 2 2 540.42 551.32 32.65 o 16 2 2 319.76 344.75 32.35 o -15 3 2 246.76 289.31 20.69 o -13 3 2 709.02 667.99 24.75 o -11 3 2 2215.26 2166.08 37.99 o -9 3 2 1447.37 1386.98 27.98 o -7 3 2 697.26 730.20 12.11 o -5 3 2 3639.99 3723.36 40.62 o -3 3 2 14277.75 14011.46 77.03 o -1 3 2 27419.72 25427.01 75.30 o 1 3 2 6521.19 5959.78 36.63 o 3 3 2 14388.64 14022.44 69.66 o 5 3 2 7230.45 7867.53 36.94 o 7 3 2 77.78 92.98 6.17 o 9 3 2 1525.51 1499.14 18.43 o 11 3 2 182.97 157.67 10.76 o 13 3 2 1157.54 1103.91 41.15 o 15 3 2 84.02 133.82 28.66 o -14 4 2 754.01 644.59 25.65 o -12 4 2 825.71 726.14 24.60 o -10 4 2 663.94 610.07 21.06 o -8 4 2 909.90 1009.81 23.32 o -6 4 2 1204.81 1264.52 23.09 o -4 4 2 2229.37 2240.85 27.23 o -2 4 2 8105.39 8308.42 37.91 o 0 4 2 7602.51 7026.53 40.17 o 2 4 2 1782.71 2015.48 16.93 o 4 4 2 2151.36 2206.85 17.00 o 6 4 2 3384.48 3471.67 24.07 o 8 4 2 1007.01 987.62 14.59 o 10 4 2 2900.24 2859.94 29.19 o 12 4 2 1071.15 1057.12 22.04 o 14 4 2 193.25 240.19 29.26 o -15 5 2 58.70 80.41 17.98 o -13 5 2 378.82 409.82 30.24 o -11 5 2 436.39 379.20 18.73 o -9 5 2 76.14 117.95 12.79 o -7 5 2 4254.99 4141.31 46.41 o -5 5 2 147.29 160.90 8.73 o -3 5 2 7206.43 7880.25 41.67 o -1 5 2 8850.19 8905.78 49.27 o 1 5 2 2563.86 2460.20 16.02 o 3 5 2 3620.97 3636.18 25.35 o 5 5 2 136.78 152.03 5.49 o 7 5 2 7343.17 7165.09 58.22 o 9 5 2 80.93 66.80 8.20 o 11 5 2 277.31 288.41 14.07 o 13 5 2 347.10 331.66 15.57 o -14 6 2 30.22 35.43 15.04 o -12 6 2 161.20 170.61 16.40 o -10 6 2 780.70 780.52 24.45 o -8 6 2 691.86 631.36 16.25 o -6 6 2 2190.32 2379.79 26.55 o -4 6 2 3329.14 3445.19 26.10 o -2 6 2 304.26 270.96 7.00 o 0 6 2 5570.48 5347.68 39.12 o 2 6 2 1814.09 1868.87 20.01 o 4 6 2 1169.23 1257.75 16.47 o 6 6 2 2199.20 2454.41 22.64 o 8 6 2 55.40 76.13 8.95 o 10 6 2 602.19 620.22 16.85 o 12 6 2 458.88 434.87 16.85 o 14 6 2 497.87 452.92 22.94 o -13 7 2 34.58 29.41 14.14 o -11 7 2 345.69 328.80 18.66 o -9 7 2 2432.86 2501.35 31.67 o -7 7 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