#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/70/2227069.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_2227069_Fobs loop_ _publ_author_name 'Jin, Guojun' 'Lu, Yinghui' _publ_section_title ; 5,8-Dibromo-15,18-dimethoxy-2,11-dithia[3.3]paracyclophane ; _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2144 _journal_volume 66 _journal_year 2010 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 103.240 _cell_angle_gamma 90.000 _cell_length_a 8.9576 _cell_length_b 16.2291 _cell_length_c 13.0251 _exptl_crystal_F_000 976.00 _reflns_d_resolution_high 0.7507 _[local]_cod_data_source_file si2274Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 090909am in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 280.75 _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+1/2' '-x, -y, -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 46032.51 46672.59 11271.84 o 4 0 0 3201.65 3455.37 627.67 o 6 0 0 1301.32 1303.20 170.79 o 8 0 0 4006.96 4218.52 624.67 o 1 1 0 31.32 84.36 13.17 o 2 1 0 288.62 303.03 28.14 o 3 1 0 5067.70 5794.15 604.14 o 4 1 0 392.34 407.24 36.96 o 5 1 0 2594.99 2884.06 230.51 o 6 1 0 597.45 661.06 51.52 o 7 1 0 251.53 255.23 26.60 o 8 1 0 373.45 343.81 23.87 o 9 1 0 17.38 40.04 24.35 o 10 1 0 17.70 32.52 36.28 o 11 1 0 6.22 -44.62 56.62 o 0 2 0 476.59 340.08 11.62 o 1 2 0 87.00 73.60 9.04 o 2 2 0 4882.50 6330.64 638.56 o 3 2 0 3514.20 3871.83 421.21 o 4 2 0 3563.07 4612.06 451.68 o 5 2 0 1199.54 1159.97 95.50 o 6 2 0 41.21 64.56 13.75 o 7 2 0 595.77 551.71 49.68 o 8 2 0 637.40 673.31 84.96 o 9 2 0 39.91 22.73 24.74 o 10 2 0 92.22 97.75 29.17 o 11 2 0 95.26 185.75 45.67 o 1 3 0 25289.48 23628.23 360.89 o 2 3 0 1.29 6.89 5.14 o 3 3 0 11214.25 12845.70 1112.87 o 4 3 0 3452.12 4239.21 396.64 o 5 3 0 1410.56 1629.99 151.70 o 6 3 0 567.68 634.06 43.46 o 7 3 0 5527.05 7245.01 419.01 o 8 3 0 47.86 37.69 21.76 o 9 3 0 1027.58 1135.10 143.02 o 10 3 0 43.07 58.42 28.37 o 11 3 0 169.41 284.97 47.56 o 0 4 0 4511.38 3748.89 668.92 o 1 4 0 2417.26 2124.31 68.63 o 2 4 0 674.05 630.55 58.18 o 3 4 0 20161.26 24829.44 1721.92 o 4 4 0 69.72 90.44 9.02 o 5 4 0 7235.82 8148.18 697.66 o 6 4 0 778.58 933.19 79.12 o 7 4 0 2780.30 3232.74 296.78 o 8 4 0 1262.19 1243.17 106.62 o 9 4 0 1091.55 998.46 128.16 o 10 4 0 65.53 108.63 30.50 o 11 4 0 21.91 20.17 30.06 o 1 5 0 1828.44 1668.52 112.57 o 2 5 0 6.31 94.85 60.62 o 3 5 0 1126.10 1380.63 133.11 o 4 5 0 2393.51 2828.54 236.88 o 5 5 0 1388.61 1548.09 188.18 o 6 5 0 570.52 677.73 101.42 o 7 5 0 823.37 833.95 97.41 o 8 5 0 524.55 513.03 58.26 o 9 5 0 52.86 68.44 27.26 o 10 5 0 42.64 48.96 29.53 o 11 5 0 0.50 -18.08 29.69 o 0 6 0 30476.54 28619.04 151.48 o 1 6 0 2942.96 2628.16 138.91 o 2 6 0 9838.00 9081.79 279.97 o 3 6 0 5247.16 5923.83 542.54 o 4 6 0 19.80 17.31 11.82 o 5 6 0 1309.02 1397.18 155.92 o 6 6 0 1726.39 2106.47 158.42 o 7 6 0 473.36 529.87 54.10 o 8 6 0 1065.98 1109.65 115.73 o 9 6 0 42.88 47.14 27.73 o 10 6 0 99.13 136.43 33.02 o 11 6 0 13.01 -4.45 30.97 o 1 7 0 4518.77 4053.32 215.07 o 2 7 0 3246.87 2690.35 86.68 o 3 7 0 39.10 50.47 14.64 o 4 7 0 1978.53 2302.28 227.41 o 5 7 0 831.37 862.89 111.56 o 6 7 0 5026.18 5952.52 792.09 o 7 7 0 93.17 112.79 25.91 o 8 7 0 323.58 326.87 32.21 o 9 7 0 49.19 74.22 29.20 o 10 7 0 23.12 28.21 30.03 o 0 8 0 9.43 5.63 8.88 o 1 8 0 472.07 382.20 24.25 o 2 8 0 0.84 9.16 9.94 o 3 8 0 24.41 15.21 11.88 o 4 8 0 570.28 528.78 48.01 o 5 8 0 220.87 244.61 33.26 o 6 8 0 634.11 586.54 71.52 o 7 8 0 60.12 76.58 23.34 o 8 8 0 55.67 76.52 26.99 o 9 8 0 263.07 228.30 33.47 o 10 8 0 0.14 25.81 30.24 o 1 9 0 17692.54 15959.09 831.08 o 2 9 0 70.04 61.78 12.16 o 3 9 0 2917.65 2558.37 164.28 o 4 9 0 1085.03 828.96 55.49 o 5 9 0 22.50 26.77 16.78 o 6 9 0 322.96 324.39 27.38 o 7 9 0 1045.49 1118.16 157.85 o 8 9 0 30.38 9.58 25.50 o 9 9 0 717.20 778.34 84.83 o 10 9 0 2.67 34.06 31.91 o 0 10 0 1288.80 1077.42 57.76 o 1 10 0 97.87 86.60 7.97 o 2 10 0 4722.11 4109.34 190.66 o 3 10 0 1775.11 1655.44 136.54 o 4 10 0 3.10 7.12 14.92 o 5 10 0 582.60 565.59 53.62 o 6 10 0 335.76 343.64 28.68 o 7 10 0 130.79 129.31 26.67 o 8 10 0 382.65 411.36 46.14 o 9 10 0 208.77 237.11 35.49 o 10 10 0 96.14 104.24 35.79 o 1 11 0 636.86 586.70 47.17 o 2 11 0 14.51 16.28 13.27 o 3 11 0 1479.62 1393.60 84.36 o 4 11 0 257.02 198.66 31.68 o 5 11 0 425.17 373.33 28.83 o 6 11 0 0.30 9.86 22.26 o 7 11 0 158.76 162.63 28.16 o 8 11 0 13.34 25.33 26.94 o 9 11 0 20.44 27.05 29.71 o 10 11 0 0.27 21.76 40.45 o 0 12 0 1165.12 1229.81 162.92 o 1 12 0 36.55 26.46 19.53 o 2 12 0 2552.84 2027.00 78.37 o 3 12 0 33.45 23.74 20.48 o 4 12 0 120.29 114.09 22.22 o 5 12 0 74.97 60.64 25.25 o 6 12 0 640.63 602.74 55.90 o 7 12 0 23.05 13.96 24.74 o 8 12 0 240.90 241.82 33.90 o 9 12 0 38.30 34.23 30.02 o 1 13 0 3212.80 3228.85 243.33 o 2 13 0 317.72 328.26 38.49 o 3 13 0 62.25 71.67 20.43 o 4 13 0 1570.45 1483.34 119.48 o 5 13 0 6.98 -3.49 20.57 o 6 13 0 1005.85 1018.34 81.14 o 7 13 0 414.22 421.18 44.52 o 8 13 0 384.33 410.37 39.42 o 9 13 0 39.97 36.72 31.91 o 0 14 0 0.31 -16.87 31.50 o 1 14 0 82.00 110.00 20.62 o 2 14 0 23.70 16.88 18.82 o 3 14 0 0.50 -18.45 18.45 o 4 14 0 143.98 136.52 25.13 o 5 14 0 29.53 43.22 23.22 o 6 14 0 239.34 214.42 30.09 o 7 14 0 6.37 12.52 27.07 o 8 14 0 1.56 -20.36 28.79 o 1 15 0 655.78 712.05 78.74 o 2 15 0 634.62 708.04 63.96 o 3 15 0 6.52 -10.29 21.99 o 4 15 0 349.57 381.03 56.45 o 5 15 0 13.02 12.82 25.16 o 6 15 0 183.55 227.55 70.71 o 7 15 0 145.51 186.02 42.41 o 8 15 0 25.82 47.03 32.31 o 0 16 0 325.51 365.58 56.24 o 1 16 0 45.73 41.36 29.90 o 2 16 0 308.83 408.15 52.31 o 3 16 0 53.80 57.83 24.65 o 4 16 0 5.97 8.19 24.15 o 5 16 0 410.01 504.74 85.89 o 6 16 0 82.16 76.40 29.53 o 7 16 0 133.71 132.67 32.92 o 1 17 0 7.15 -8.12 30.60 o 2 17 0 46.66 37.93 43.49 o 3 17 0 286.88 318.76 41.00 o 4 17 0 194.14 238.38 34.22 o 5 17 0 5.49 17.14 29.06 o 6 17 0 59.36 98.04 32.22 o 7 17 0 29.06 43.74 31.67 o 0 18 0 236.81 293.96 62.24 o 1 18 0 0.26 20.98 33.29 o 2 18 0 226.79 251.06 68.24 o 3 18 0 2.68 -19.42 60.74 o 4 18 0 0.94 -16.28 29.66 o 5 18 0 31.46 34.38 30.31 o 6 18 0 56.12 56.39 31.66 o 1 19 0 478.88 632.35 100.30 o 2 19 0 14.37 -33.95 35.54 o 3 19 0 55.46 19.12 38.85 o 4 19 0 1.43 -22.01 33.69 o 5 19 0 0.33 -19.98 30.30 o 0 20 0 9.45 -53.24 53.99 o 1 20 0 5.81 15.03 40.93 o 2 20 0 62.78 50.53 55.12 o 3 20 0 16.14 9.21 56.24 o 4 20 0 3.55 -24.88 38.80 o 1 21 0 4.05 -27.79 41.84 o 2 21 0 1.08 -4.57 42.49 o -11 0 1 55.58 74.62 60.74 o -9 0 1 76.75 29.25 41.62 o -7 0 1 834.94 954.26 60.74 o -5 0 1 5621.71 6392.29 1287.40 o -3 0 1 7077.14 7825.28 1935.88 o -1 0 1 2896.36 2614.77 200.41 o 1 0 1 9175.30 11479.11 1554.56 o 3 0 1 27240.36 32437.47 4428.20 o 5 0 1 1579.42 1523.69 145.29 o 7 0 1 112.42 153.75 24.70 o 9 0 1 24.69 34.87 46.49 o 11 0 1 284.51 437.95 79.12 o -11 1 1 2.11 4.50 61.12 o -10 1 1 976.97 1114.14 61.11 o -9 1 1 88.68 87.45 24.83 o -8 1 1 1056.76 1011.54 92.69 o -7 1 1 6742.50 7161.21 736.30 o -6 1 1 276.67 275.63 19.48 o -5 1 1 7271.48 8132.96 950.72 o -4 1 1 380.81 386.27 35.88 o -3 1 1 18822.59 21259.24 2823.76 o -2 1 1 27751.78 28037.86 4749.40 o -1 1 1 1802.17 1569.18 25.87 o 0 1 1 14675.06 16586.05 106.49 o 1 1 1 21.79 109.84 6.61 o 2 1 1 925.95 1251.55 102.07 o 3 1 1 625.78 630.45 45.24 o 4 1 1 41.96 62.55 8.83 o 5 1 1 5118.13 5243.14 370.94 o 6 1 1 2077.03 2183.49 123.23 o 7 1 1 1449.38 1418.66 115.38 o 8 1 1 87.05 57.41 19.28 o 9 1 1 844.49 780.80 73.83 o 10 1 1 12.68 -14.10 36.63 o 11 1 1 84.74 68.99 62.24 o -11 2 1 175.22 250.98 46.44 o -10 2 1 0.78 -18.92 25.23 o -9 2 1 39.68 56.98 24.22 o -8 2 1 1315.83 1572.38 173.70 o -7 2 1 122.21 149.44 17.91 o -6 2 1 242.74 268.87 33.24 o -5 2 1 4534.80 4926.49 564.20 o -4 2 1 168.34 141.24 12.29 o -3 2 1 17312.46 19587.22 2585.90 o -2 2 1 12484.59 14054.29 1898.31 o -1 2 1 1347.28 1177.09 49.43 o 0 2 1 7786.19 7182.18 439.25 o 1 2 1 8324.72 10597.24 598.15 o 2 2 1 687.92 875.66 48.17 o 3 2 1 8437.74 10871.30 893.46 o 4 2 1 2559.12 2540.21 185.75 o 5 2 1 5880.30 6021.98 434.08 o 6 2 1 1074.21 995.06 52.30 o 7 2 1 2712.04 2899.29 253.82 o 8 2 1 11.82 10.06 22.18 o 9 2 1 442.44 515.13 52.69 o 10 2 1 0.86 -12.59 36.20 o 11 2 1 146.48 156.65 45.61 o -11 3 1 10.39 20.03 39.34 o -10 3 1 21.10 8.55 26.87 o -9 3 1 21.55 13.19 27.12 o -8 3 1 126.33 168.47 24.80 o -7 3 1 998.29 1188.23 115.24 o -6 3 1 3238.45 3392.31 369.91 o -5 3 1 1605.10 1737.93 207.87 o -4 3 1 246.79 193.29 15.59 o -3 3 1 129.45 152.25 19.27 o -2 3 1 3311.63 3841.33 402.31 o -1 3 1 7119.35 5253.76 401.52 o 0 3 1 1732.72 1373.66 102.04 o 1 3 1 1491.27 1725.31 73.60 o 2 3 1 26807.33 33572.61 2211.15 o 3 3 1 151.35 151.41 10.77 o 4 3 1 18540.15 22306.69 1574.89 o 5 3 1 180.21 204.09 26.03 o 6 3 1 7597.46 8275.29 574.70 o 7 3 1 166.08 170.33 23.19 o 8 3 1 54.68 75.64 23.69 o 9 3 1 118.34 116.80 28.44 o 10 3 1 276.72 276.18 36.12 o 11 3 1 25.22 66.48 43.08 o -11 4 1 196.76 245.69 36.04 o -10 4 1 3.92 -13.45 27.11 o -9 4 1 535.52 537.51 36.54 o -8 4 1 58.15 54.13 22.61 o -7 4 1 1996.48 2213.59 281.51 o -6 4 1 1632.78 1732.33 204.43 o -5 4 1 295.51 309.96 30.31 o -4 4 1 1567.50 1771.03 158.35 o -3 4 1 5240.39 5723.38 514.57 o -2 4 1 220.51 204.73 10.63 o -1 4 1 10765.01 10935.03 1011.62 o 0 4 1 10028.85 9042.35 461.59 o 1 4 1 1507.85 1567.11 16.89 o 2 4 1 1334.23 1644.73 119.17 o 3 4 1 159.12 269.27 20.23 o 4 4 1 4554.70 5923.95 406.66 o 5 4 1 1978.02 2180.73 152.29 o 6 4 1 299.05 336.12 30.54 o 7 4 1 7.75 9.11 20.29 o 8 4 1 108.06 103.50 26.47 o 9 4 1 38.55 38.15 27.12 o 10 4 1 8.81 13.01 28.51 o 11 4 1 34.72 59.90 44.14 o -11 5 1 23.18 15.05 30.22 o -10 5 1 1659.58 1778.48 221.49 o -9 5 1 23.02 21.70 25.03 o -8 5 1 1515.19 1629.73 189.88 o -7 5 1 850.39 945.73 131.75 o -6 5 1 48.27 48.63 16.45 o -5 5 1 2858.40 3428.69 289.47 o -4 5 1 10325.07 12985.62 987.63 o -3 5 1 55.80 78.26 15.14 o -2 5 1 25106.04 22240.95 115.48 o -1 5 1 20.14 28.73 5.48 o 0 5 1 17279.17 14222.93 999.04 o 1 5 1 1162.01 1048.93 16.93 o 2 5 1 4003.26 4268.72 220.32 o 3 5 1 2951.26 3966.52 355.30 o 4 5 1 52.11 49.94 10.55 o 5 5 1 441.82 478.14 63.65 o 6 5 1 315.92 293.04 25.58 o 7 5 1 1046.28 970.36 121.88 o 8 5 1 33.20 43.67 23.18 o 9 5 1 1.40 -5.97 27.39 o 10 5 1 28.75 -1.80 28.79 o 11 5 1 1.26 12.67 32.72 o -11 6 1 4.17 6.06 30.06 o -10 6 1 13.68 14.69 28.78 o -9 6 1 82.05 123.74 28.62 o -8 6 1 58.00 53.41 24.38 o -7 6 1 166.73 217.32 33.19 o -6 6 1 57.59 56.78 17.32 o -5 6 1 2383.21 2415.24 307.95 o -4 6 1 176.03 166.60 15.36 o -3 6 1 10211.80 10828.79 678.77 o -2 6 1 41.32 50.05 8.72 o -1 6 1 123.64 126.92 13.42 o 0 6 1 4512.18 4096.51 259.71 o 1 6 1 4644.71 4059.82 120.68 o 2 6 1 62.33 64.92 6.60 o 3 6 1 13036.05 14349.71 1377.51 o 4 6 1 1127.07 1525.42 133.84 o 5 6 1 4218.02 4522.78 563.16 o 6 6 1 1115.63 1102.01 107.03 o 7 6 1 164.73 184.89 24.61 o 8 6 1 570.37 616.93 73.83 o 9 6 1 37.20 74.06 28.92 o 10 6 1 26.28 29.55 29.66 o -11 7 1 97.90 118.79 34.50 o -10 7 1 5.01 1.74 29.18 o -9 7 1 3.54 -18.23 24.02 o -8 7 1 52.38 73.20 24.10 o -7 7 1 300.50 238.41 29.89 o -6 7 1 194.84 197.90 23.05 o -5 7 1 1461.33 1526.39 182.86 o -4 7 1 1582.66 1363.17 106.19 o -3 7 1 10422.26 9547.27 283.12 o -2 7 1 3750.51 2867.31 147.42 o -1 7 1 765.70 616.31 50.44 o 0 7 1 621.73 556.62 32.83 o 1 7 1 289.59 277.19 9.20 o 2 7 1 4356.00 3958.50 127.61 o 3 7 1 247.18 330.52 20.35 o 4 7 1 3968.49 4170.66 418.04 o 5 7 1 658.97 635.30 99.46 o 6 7 1 2435.48 2913.22 418.07 o 7 7 1 266.75 362.05 34.61 o 8 7 1 134.46 117.29 28.46 o 9 7 1 85.29 87.86 29.32 o 10 7 1 12.01 17.75 33.29 o -10 8 1 0.62 0.26 28.48 o -9 8 1 890.29 916.10 110.31 o -8 8 1 389.75 470.76 67.74 o -7 8 1 346.62 383.03 45.20 o -6 8 1 155.21 233.13 33.25 o -5 8 1 316.88 369.31 25.18 o -4 8 1 2513.03 2571.70 180.80 o -3 8 1 6075.69 5254.73 219.94 o -2 8 1 3149.03 2779.28 144.39 o -1 8 1 8046.98 6903.60 536.27 o 0 8 1 434.00 392.06 20.24 o 1 8 1 4117.66 3603.04 122.71 o 2 8 1 518.93 444.67 21.11 o 3 8 1 79.55 82.63 15.02 o 4 8 1 972.59 1067.48 112.85 o 5 8 1 408.11 431.47 57.86 o 6 8 1 642.56 620.74 68.10 o 7 8 1 3.68 16.46 21.33 o 8 8 1 88.41 95.32 28.65 o 9 8 1 77.14 130.13 32.68 o 10 8 1 187.78 212.97 36.51 o -10 9 1 208.65 261.61 37.02 o -9 9 1 97.91 142.89 31.93 o -8 9 1 104.53 113.96 28.33 o -7 9 1 162.39 232.49 26.60 o -6 9 1 5.66 28.29 18.29 o -5 9 1 838.49 857.18 47.64 o -4 9 1 437.87 377.30 24.54 o -3 9 1 43.93 55.18 13.60 o -2 9 1 228.65 169.99 14.82 o -1 9 1 3597.71 3316.40 153.04 o 0 9 1 632.03 569.63 17.56 o 1 9 1 200.17 171.98 9.41 o 2 9 1 1909.11 1617.00 98.40 o 3 9 1 1936.56 1762.32 138.48 o 4 9 1 5753.32 5223.42 477.22 o 5 9 1 100.31 112.06 21.14 o 6 9 1 458.03 460.67 65.81 o 7 9 1 310.58 297.14 41.76 o 8 9 1 13.83 37.56 27.89 o 9 9 1 8.73 29.14 28.28 o 10 9 1 203.26 227.04 37.27 o -10 10 1 32.60 26.40 30.00 o -9 10 1 268.28 284.78 35.09 o -8 10 1 17.05 51.21 27.32 o -7 10 1 0.78 -18.81 26.91 o -6 10 1 1778.25 1526.89 172.80 o -5 10 1 24.17 39.62 17.22 o -4 10 1 2861.97 2424.70 170.77 o -3 10 1 774.55 643.19 44.86 o -2 10 1 3379.14 2880.81 130.10 o -1 10 1 2963.67 2823.93 99.78 o 0 10 1 1581.15 1342.76 43.98 o 1 10 1 22.82 23.70 6.75 o 2 10 1 576.70 578.98 50.12 o 3 10 1 1574.64 1487.71 108.73 o 4 10 1 261.70 234.70 22.51 o 5 10 1 1734.37 1609.96 148.90 o 6 10 1 112.43 121.09 24.56 o 7 10 1 120.43 128.64 27.38 o 8 10 1 421.50 478.49 52.13 o 9 10 1 17.74 9.47 30.36 o 10 10 1 83.41 70.27 34.72 o -10 11 1 137.52 176.69 36.84 o -9 11 1 15.38 27.25 29.09 o -8 11 1 54.00 99.06 28.42 o -7 11 1 2.25 -20.81 27.83 o -6 11 1 61.06 61.35 21.36 o -5 11 1 5.11 -1.53 17.87 o -4 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