#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/28/2012843.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_2012843_Fobs loop_ _publ_author_name 'Tomura, Masaaki' 'Akhtaruzzaman, Md.' 'Suzuki, Kazuharu' 'Yamashita, Yoshiro' _publ_section_title ; 4,7-Diiodo-2,1,3-benzothiadiazole and 7,7'-diiodo-4,4'-bi(2,1,3-benzothiadiazole) ; _journal_issue 7 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o373 _journal_page_last o375 _journal_volume 58 _journal_year 2002 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yab' _symmetry_space_group_name_H-M 'P 1 21/a 1' _cell_angle_alpha 90.000 _cell_angle_beta 90.471 _cell_angle_gamma 90.000 _cell_length_a 11.0515 _cell_length_b 18.2104 _cell_length_c 4.3441 _exptl_crystal_F_000 696.00 _reflns_d_resolution_high 0.7698 _[local]_cod_data_source_file ta1368Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title 4,7-diiodo-2,1,3-benzothiadiazole _shelx_refln_list_code 4 _shelx_f_calc_maximum 458.95 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z' '-x, -y, -z' 'x-1/2, -y-1/2, z' 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 12.27 19.06 1.74 o 4 0 0 2536.77 2740.75 17.69 o 6 0 0 9957.28 10380.68 41.41 o 8 0 0 19435.01 19273.63 67.17 o 10 0 0 362.70 368.85 17.82 o 12 0 0 620.45 634.81 24.41 o 14 0 0 795.10 783.70 28.76 o 1 1 0 6639.64 6139.97 12.01 o 2 1 0 14837.05 15012.20 26.17 o 3 1 0 20281.27 20793.38 38.18 o 4 1 0 14628.08 14357.59 37.16 o 5 1 0 7268.78 7432.59 30.66 o 6 1 0 194.02 267.24 10.05 o 7 1 0 14276.04 14100.35 51.22 o 8 1 0 1066.62 1132.39 19.44 o 9 1 0 243.56 243.25 14.60 o 10 1 0 1357.63 1330.88 23.78 o 11 1 0 862.45 790.11 24.68 o 12 1 0 722.92 735.73 24.06 o 13 1 0 7.76 5.49 18.78 o 14 1 0 26.30 12.98 21.34 o 0 2 0 7693.98 7359.87 14.47 o 1 2 0 255.68 339.24 3.73 o 2 2 0 15854.79 15805.17 27.38 o 3 2 0 48799.24 47236.16 157.30 o 4 2 0 2076.62 2122.38 14.73 o 5 2 0 14443.48 14098.25 40.93 o 6 2 0 2053.50 2046.51 19.02 o 7 2 0 201.85 241.29 11.63 o 8 2 0 4093.81 4190.42 31.34 o 9 2 0 266.70 246.96 15.00 o 10 2 0 2323.44 2318.99 29.53 o 11 2 0 2563.06 2586.86 33.92 o 12 2 0 1116.45 1106.79 27.14 o 13 2 0 24.62 3.47 19.22 o 14 2 0 1.83 -5.10 20.26 o 1 3 0 2158.17 1945.49 9.13 o 2 3 0 0.71 5.68 1.55 o 3 3 0 14673.41 14324.70 32.00 o 4 3 0 12239.49 12236.97 33.79 o 5 3 0 30160.36 29879.61 59.33 o 6 3 0 1412.25 1410.60 16.33 o 8 3 0 40.47 39.58 5.06 o 9 3 0 2720.61 2765.85 28.64 o 10 3 0 383.67 414.00 17.76 o 11 3 0 1.04 -7.30 15.55 o 12 3 0 188.69 184.06 13.31 o 13 3 0 1209.00 1132.29 29.71 o 14 3 0 175.47 151.53 12.67 o 0 4 0 5025.49 4828.58 15.83 o 1 4 0 13661.91 13767.77 26.64 o 2 4 0 62473.71 61563.84 171.98 o 3 4 0 38.97 47.65 4.76 o 4 4 0 3634.59 3662.32 19.23 o 5 4 0 563.50 572.36 10.85 o 6 4 0 13726.78 13466.16 44.36 o 7 4 0 1203.50 1284.49 17.21 o 8 4 0 908.39 913.53 17.33 o 9 4 0 2020.53 2028.20 25.42 o 10 4 0 3607.22 3666.22 35.14 o 11 4 0 232.06 211.39 18.88 o 12 4 0 851.50 865.95 23.80 o 13 4 0 52.28 64.19 8.31 o 14 4 0 25.20 28.06 8.88 o 1 5 0 525.42 585.82 7.48 o 2 5 0 30439.11 29983.22 46.65 o 3 5 0 10329.36 10502.97 29.90 o 4 5 0 387.94 326.92 8.19 o 5 5 0 11693.43 11768.41 38.34 o 6 5 0 10807.63 10615.09 39.91 o 7 5 0 1901.19 1897.72 20.45 o 8 5 0 4243.15 4231.22 31.54 o 9 5 0 432.35 462.52 17.45 o 10 5 0 1760.63 1779.87 27.13 o 11 5 0 499.17 473.86 19.37 o 12 5 0 4.47 -17.97 17.97 o 13 5 0 507.99 512.55 23.54 o 14 5 0 191.47 224.44 21.19 o 0 6 0 16236.99 15818.83 35.05 o 1 6 0 33282.37 32940.23 50.64 o 2 6 0 1505.77 1560.09 12.12 o 3 6 0 6355.06 6420.83 24.77 o 4 6 0 205.73 211.23 8.15 o 5 6 0 10594.19 10607.73 37.26 o 6 6 0 417.17 418.94 11.67 o 7 6 0 3521.54 3474.37 26.61 o 8 6 0 2249.18 2342.23 24.57 o 9 6 0 9650.61 9563.75 49.74 o 10 6 0 1665.81 1635.41 26.26 o 11 6 0 57.24 49.56 7.39 o 12 6 0 0.35 2.00 16.36 o 13 6 0 672.28 708.79 26.21 o 1 7 0 32471.83 32310.91 54.18 o 2 7 0 9796.27 10084.93 30.83 o 3 7 0 699.58 824.18 10.92 o 4 7 0 17625.14 18572.89 46.98 o 5 7 0 722.04 716.47 12.71 o 6 7 0 5256.12 5211.86 29.67 o 7 7 0 14241.28 13932.72 51.35 o 8 7 0 2982.05 3009.10 27.93 o 9 7 0 1470.99 1482.10 23.30 o 10 7 0 190.78 201.12 16.50 o 11 7 0 96.58 102.39 9.68 o 12 7 0 223.95 214.40 20.43 o 13 7 0 116.01 104.08 9.78 o 0 8 0 22094.13 21680.17 47.82 o 1 8 0 11571.40 11974.09 35.29 o 2 8 0 44.98 22.16 2.71 o 3 8 0 18710.96 18525.63 46.28 o 4 8 0 281.87 300.80 10.64 o 5 8 0 975.75 1002.58 14.10 o 6 8 0 4217.71 4099.85 27.32 o 7 8 0 2864.93 2832.71 25.52 o 8 8 0 1375.29 1355.30 21.04 o 9 8 0 175.12 195.00 14.80 o 10 8 0 17.02 3.98 14.62 o 11 8 0 2709.77 2701.47 33.89 o 12 8 0 1.14 3.51 17.41 o 13 8 0 184.20 177.15 14.44 o 1 9 0 197.54 161.92 9.97 o 2 9 0 2668.06 2791.54 18.92 o 3 9 0 132.94 117.35 8.89 o 4 9 0 40539.47 39586.21 74.82 o 5 9 0 72.40 62.11 5.34 o 6 9 0 971.76 955.88 16.31 o 7 9 0 8.70 8.82 11.10 o 8 9 0 367.36 374.52 14.74 o 9 9 0 216.02 221.00 14.28 o 10 9 0 375.15 375.00 18.00 o 11 9 0 12.94 9.93 17.43 o 12 9 0 1373.31 1483.91 29.60 o 13 9 0 22.61 -3.88 19.07 o 0 10 0 5069.72 4856.05 26.19 o 1 10 0 5979.78 5970.27 30.92 o 2 10 0 328.31 237.25 11.05 o 3 10 0 20388.03 20352.03 53.44 o 4 10 0 1187.52 1213.89 16.80 o 5 10 0 2158.28 2190.10 20.91 o 6 10 0 1616.54 1602.64 19.92 o 7 10 0 1270.78 1277.11 19.73 o 8 10 0 784.41 796.66 18.81 o 9 10 0 281.56 278.47 15.49 o 10 10 0 5.37 12.40 14.80 o 11 10 0 3393.75 3450.03 37.89 o 12 10 0 292.79 261.44 21.50 o 13 10 0 25.80 26.48 8.32 o 1 11 0 21600.78 21536.19 57.98 o 2 11 0 8342.51 8588.26 35.87 o 3 11 0 592.44 577.76 14.02 o 4 11 0 2833.50 2888.24 22.94 o 5 11 0 967.79 947.73 16.18 o 6 11 0 9444.33 9505.24 44.45 o 7 11 0 5674.14 5652.52 36.91 o 8 11 0 880.94 880.96 19.28 o 9 11 0 1996.39 2057.20 28.15 o 10 11 0 0.58 -0.19 15.08 o 11 11 0 69.99 58.36 8.10 o 12 11 0 3.60 8.22 17.38 o 0 12 0 9133.87 9118.73 39.47 o 1 12 0 18571.96 18560.60 56.64 o 2 12 0 57.87 -15.03 15.03 o 3 12 0 1.79 1.07 9.21 o 4 12 0 80.44 103.39 10.11 o 5 12 0 1220.81 1184.68 18.83 o 6 12 0 370.30 336.82 15.71 o 7 12 0 39.90 47.78 5.82 o 8 12 0 1509.20 1507.54 23.76 o 9 12 0 4943.53 4990.75 40.87 o 10 12 0 349.43 311.08 18.93 o 11 12 0 24.75 12.85 17.59 o 12 12 0 3.35 -7.08 17.81 o 1 13 0 1294.28 1138.48 22.37 o 2 13 0 17899.79 17996.07 57.84 o 3 13 0 2578.42 2559.41 23.47 o 4 13 0 1549.02 1538.28 19.28 o 5 13 0 3433.62 3474.22 28.87 o 6 13 0 9907.91 9920.88 49.12 o 7 13 0 17.99 15.00 12.94 o 8 13 0 1711.37 1668.56 25.59 o 9 13 0 125.20 132.23 11.44 o 10 13 0 465.18 492.87 20.27 o 11 13 0 128.77 118.38 10.57 o 0 14 0 19.49 2.90 9.52 o 1 14 0 2231.76 2131.57 23.79 o 2 14 0 8043.94 8034.61 42.05 o 3 14 0 396.56 348.38 15.75 o 4 14 0 1448.19 1312.61 21.22 o 5 14 0 148.77 103.89 10.10 o 6 14 0 4376.61 4411.72 36.03 o 7 14 0 403.09 360.30 17.05 o 8 14 0 72.61 74.85 6.58 o 9 14 0 1432.44 1496.38 26.90 o 10 14 0 467.16 493.30 20.68 o 11 14 0 218.32 181.32 14.37 o 1 15 0 2091.43 2091.61 24.68 o 2 15 0 20.53 -14.01 14.01 o 3 15 0 5687.86 5733.78 37.89 o 4 15 0 6001.26 6086.94 39.00 o 5 15 0 5949.91 6113.20 40.47 o 6 15 0 195.39 187.79 15.46 o 7 15 0 340.49 340.63 17.17 o 8 15 0 267.69 236.85 18.13 o 9 15 0 1185.87 1228.65 25.43 o 10 15 0 461.88 451.12 21.40 o 11 15 0 27.98 13.47 18.54 o 0 16 0 1130.05 1197.56 20.71 o 2 16 0 2006.52 1947.08 24.87 o 3 16 0 5996.49 6212.49 40.51 o 4 16 0 277.24 198.77 12.95 o 5 16 0 659.88 631.39 19.98 o 6 16 0 735.18 725.71 20.28 o 7 16 0 57.42 70.39 7.19 o 8 16 0 1128.75 1089.07 24.61 o 9 16 0 225.93 213.40 19.29 o 10 16 0 400.87 413.96 21.28 o 1 17 0 3387.69 3368.62 32.41 o 2 17 0 2503.76 2458.35 29.09 o 3 17 0 1182.26 1242.23 22.98 o 4 17 0 6139.61 6287.11 42.94 o 5 17 0 813.30 785.27 20.36 o 6 17 0 48.47 61.90 6.60 o 7 17 0 3353.63 3381.07 35.98 o 8 17 0 4.51 -17.51 17.51 o 9 17 0 6.07 25.34 7.39 o 0 18 0 18052.06 18120.05 73.38 o 2 18 0 111.02 61.86 7.37 o 3 18 0 9.76 -14.96 14.96 o 4 18 0 45.60 -18.40 18.40 o 5 18 0 497.88 504.39 20.24 o 6 18 0 856.72 783.83 21.21 o 7 18 0 22.49 -18.54 18.54 o 8 18 0 2435.61 2605.17 35.21 o 9 18 0 4.26 0.82 17.51 o 1 19 0 3073.46 3050.95 35.11 o 2 19 0 669.53 595.09 22.32 o 3 19 0 1018.26 995.66 23.64 o 4 19 0 1233.95 1277.74 25.04 o 5 19 0 539.19 532.25 20.17 o 6 19 0 47.71 43.64 7.46 o 7 19 0 3023.89 3079.85 37.60 o 8 19 0 347.23 334.50 22.07 o 0 20 0 735.86 745.19 23.47 o 2 20 0 2875.84 3017.73 35.15 o 3 20 0 2507.49 2574.26 33.05 o 4 20 0 123.89 107.25 9.65 o 5 20 0 1435.20 1400.65 29.98 o 6 20 0 302.70 325.65 18.79 o 7 20 0 29.32 3.04 19.34 o 1 21 0 424.07 300.42 25.91 o 2 21 0 167.30 -11.61 26.17 o 3 21 0 604.07 599.32 25.20 o 4 21 0 1138.76 1193.77 26.13 o 5 21 0 2692.05 2783.11 36.42 o 6 21 0 0.06 -18.41 18.41 o 0 22 0 96.25 78.38 8.11 o 1 22 0 1076.45 971.63 28.60 o 2 22 0 2795.56 2821.82 39.01 o 3 22 0 161.18 166.64 14.28 o 4 22 0 305.39 241.56 22.28 o 5 22 0 153.18 84.23 9.85 o 1 23 0 74.69 -31.24 31.24 o 2 23 0 1119.39 1035.40 33.23 o 3 23 0 905.65 895.28 28.22 o -14 0 1 18.33 21.14 21.68 o -12 0 1 723.68 677.36 25.95 o -10 0 1 3764.36 3810.43 38.48 o -8 0 1 1963.49 2110.67 25.69 o -6 0 1 2843.36 2760.91 23.88 o -4 0 1 7289.05 7552.70 31.09 o -2 0 1 210635.56 220656.42 409.49 o 0 0 1 4350.42 4489.64 14.02 o 2 0 1 48323.76 44584.20 62.86 o 4 0 1 7195.88 7921.43 31.73 o 6 0 1 33473.97 31805.93 75.97 o 8 0 1 327.90 332.09 14.11 o 10 0 1 6736.36 6531.82 48.40 o 12 0 1 2100.04 1991.74 33.97 o 14 0 1 403.20 426.42 24.89 o -14 1 1 57.43 31.14 22.73 o -13 1 1 749.23 677.27 27.68 o -12 1 1 245.59 210.19 20.68 o -11 1 1 269.44 275.55 18.92 o -10 1 1 987.35 1031.94 23.31 o -9 1 1 2812.43 2883.80 31.06 o -8 1 1 2227.62 2240.78 25.94 o -7 1 1 1452.43 1527.94 19.65 o -6 1 1 2480.72 2440.91 22.58 o -5 1 1 25353.80 25732.99 59.91 o -4 1 1 6775.03 6903.10 28.39 o -3 1 1 2572.24 2378.35 15.39 o -2 1 1 16727.01 17131.31 34.94 o -1 1 1 1325.50 1089.92 8.37 o 0 1 1 2537.84 2879.54 31.63 o 1 1 1 2576.63 2868.13 13.00 o 2 1 1 12496.44 12481.84 30.17 o 3 1 1 26378.46 25497.70 48.71 o 4 1 1 2006.07 1850.52 15.74 o 5 1 1 21698.63 21069.66 54.44 o 6 1 1 77.40 78.29 6.62 o 7 1 1 264.51 284.45 12.50 o 8 1 1 1248.64 1268.61 19.72 o 9 1 1 1.61 2.93 13.62 o 10 1 1 2338.53 2267.81 31.48 o 11 1 1 77.24 90.77 8.31 o 12 1 1 122.25 134.83 13.01 o 13 1 1 1508.40 1427.29 33.20 o 14 1 1 3.67 21.53 18.78 o -14 2 1 295.51 318.16 22.98 o -13 2 1 304.80 337.61 22.57 o -12 2 1 509.84 530.84 22.31 o -11 2 1 230.52 245.84 17.77 o -10 2 1 2117.88 2109.17 29.06 o -9 2 1 931.96 913.66 20.26 o -8 2 1 1428.78 1443.37 21.14 o -7 2 1 1001.97 1066.02 17.53 o -6 2 1 552.77 542.73 13.29 o -5 2 1 15587.30 15471.19 45.43 o -4 2 1 3208.87 3139.09 19.21 o -3 2 1 4865.90 4468.42 20.08 o -2 2 1 8148.39 7727.82 23.29 o -1 2 1 19213.79 19505.93 33.72 o 0 2 1 27114.13 27565.19 270.77 o 1 2 1 27460.37 27877.66 40.67 o 2 2 1 3541.80 3678.04 16.36 o 3 2 1 26618.36 26056.71 48.17 o 4 2 1 437.22 441.91 9.13 o 5 2 1 12535.49 12746.29 41.51 o 6 2 1 4604.59 4805.85 28.72 o 7 2 1 1005.76 1045.61 17.10 o 8 2 1 5682.51 5714.17 36.93 o 9 2 1 5178.37 5163.60 38.92 o 10 2 1 2385.61 2370.35 30.74 o 11 2 1 715.43 728.59 22.02 o 12 2 1 116.51 115.71 10.80 o 13 2 1 316.59 352.48 21.93 o 14 2 1 1.01 -20.96 20.96 o -14 3 1 10.62 18.01 13.67 o -13 3 1 35.24 36.90 8.33 o -12 3 1 4.24 -1.84 17.37 o -11 3 1 14.67 18.85 16.49 o -10 3 1 332.86 339.36 17.02 o -9 3 1 11.63 13.38 13.06 o -8 3 1 1860.23 1829.93 23.35 o -7 3 1 17240.18 17194.72 56.90 o -6 3 1 2815.16 2780.98 22.28 o -5 3 1 762.47 763.83 12.44 o -4 3 1 43.31 48.85 3.87 o -3 3 1 2216.76 2373.93 15.10 o -2 3 1 2148.52 1974.67 12.49 o -1 3 1 5061.43 4678.27 17.45 o 0 3 1 1714.48 1718.32 28.12 o 1 3 1 38703.00 39193.75 137.93 o 2 3 1 12508.24 12977.32 30.95 o 3 3 1 13030.19 13700.49 34.97 o 4 3 1 390.81 425.31 8.93 o 5 3 1 885.08 977.38 13.00 o 6 3 1 1600.36 1670.94 17.77 o 7 3 1 13691.26 13735.28 51.10 o 8 3 1 831.88 900.04 17.69 o 9 3 1 567.86 612.15 16.88 o 10 3 1 706.20 698.48 19.44 o 11 3 1 1385.90 1328.41 26.33 o 12 3 1 160.50 156.41 13.10 o 13 3 1 13.23 15.46 18.76 o -13 4 1 77.59 88.66 8.32 o -12 4 1 244.97 278.46 20.30 o -11 4 1 635.92 611.34 21.87 o -10 4 1 108.73 117.82 10.78 o -9 4 1 216.51 193.36 15.28 o -8 4 1 7593.08 7586.65 42.04 o -7 4 1 139.58 130.82 8.81 o -6 4 1 6201.96 6159.92 31.89 o -5 4 1 17.47 24.49 3.52 o -4 4 1 6545.58 6580.54 27.38 o -3 4 1 10257.13 10079.41 30.66 o -2 4 1 433.46 409.14 7.05 o -1 4 1 5510.96 5513.30 20.08 o 0 4 1 91414.65 91406.83 1322.19 o 1 4 1 1238.78 1252.88 10.16 o 2 4 1 519.90 520.28 7.65 o 3 4 1 3062.66 3193.31 17.79 o 4 4 1 2775.17 2814.56 18.50 o 5 4 1 3480.14 3717.05 22.95 o 6 4 1 3575.62 3600.27 24.94 o 7 4 1 2099.11 2119.29 21.96 o 8 4 1 16897.26 16817.10 60.99 o 9 4 1 843.27 876.36 19.93 o 10 4 1 488.10 470.74 18.35 o 11 4 1 618.76 590.31 20.78 o 12 4 1 6.29 22.18 7.44 o 13 4 1 9.14 24.54 17.80 o -13 5 1 177.62 142.42 14.16 o -12 5 1 438.99 450.78 23.15 o -11 5 1 11.08 1.38 17.66 o -10 5 1 2637.72 2655.09 31.14 o -9 5 1 759.54 762.32 18.66 o -8 5 1 315.75 328.89 15.25 o -7 5 1 5988.48 6001.95 34.41 o -6 5 1 712.12 722.04 14.00 o -5 5 1 2669.92 2730.38 20.50 o -4 5 1 29431.27 28569.81 57.56 o -3 5 1 3089.69 3141.86 18.47 o -2 5 1 4383.74 4246.59 19.52 o -1 5 1 14.35 18.06 2.26 o 0 5 1 2018.28 2015.44 49.48 o 1 5 1 14153.74 14789.80 34.70 o 2 5 1 180.36 151.41 5.78 o 3 5 1 8282.76 8707.45 29.65 o 4 5 1 37092.41 36408.07 65.24 o 5 5 1 4947.05 5043.00 26.99 o 6 5 1 795.00 898.67 14.55 o 7 5 1 3241.08 3216.80 26.26 o 8 5 1 679.30 680.28 17.39 o 9 5 1 601.71 606.69 16.84 o 10 5 1 537.95 524.00 17.90 o 11 5 1 686.12 703.21 21.71 o 12 5 1 1607.11 1680.37 30.56 o 13 5 1 51.74 56.79 8.02 o -13 6 1 9.74 15.75 18.70 o -12 6 1 1181.19 1111.61 28.46 o -11 6 1 4185.51 4228.41 41.01 o -10 6 1 355.75 374.17 19.29 o -9 6 1 239.22 256.76 15.45 o -8 6 1 32.32 18.03 12.75 o -7 6 1 90.72 120.69 11.27 o -6 6 1 807.01 843.16 15.30 o -5 6 1 4337.08 4329.79 25.76 o -4 6 1 3220.75 3129.92 20.88 o -3 6 1 35980.20 35267.44 61.72 o -2 6 1 7906.63 7636.76 27.40 o -1 6 1 5612.51 5525.82 22.99 o 0 6 1 763.38 821.83 16.31 o 1 6 1 23.57 36.11 3.13 o 2 6 1 7689.04 8232.85 28.50 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