#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/03/2210373.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_2210373_Fobs loop_ _publ_author_name 'Liu, Gang' 'Pu, Shou-Zhi' 'Xu, Jing-Kun' _publ_section_title ; 1,2-Bis[5-(3,4-difluorophenyl)-2-methyl-3-thienyl]-3,3,4,4,5,5-hexafluorocyclopent-1-ene ; _journal_coeditor_code SJ2092 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o4123 _journal_page_last o4125 _journal_volume 62 _journal_year 2006 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 93.876 _cell_angle_gamma 90.000 _cell_length_a 19.1260 _cell_length_b 12.0976 _cell_length_c 21.5285 _exptl_crystal_F_000 2384.00 _reflns_d_resolution_high 0.8406 _[local]_cod_data_source_file sj2092Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 60406A in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 611.31 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 1 0 0 13724.58 9346.26 170.51 o 2 0 0 2763.89 1702.98 43.77 o 3 0 0 14592.88 13404.25 234.76 o 4 0 0 119943.55 114754.71 2285.46 o 5 0 0 106750.19 106194.41 1196.17 o 6 0 0 1247.01 1212.37 51.72 o 7 0 0 4580.78 3786.28 75.22 o 8 0 0 8279.75 8558.65 250.47 o 9 0 0 8667.52 9021.61 205.11 o 10 0 0 5.47 -23.75 19.59 o 11 0 0 9621.69 9569.46 161.84 o 12 0 0 332.15 244.03 32.71 o 13 0 0 319.13 317.56 39.19 o 14 0 0 36.09 69.10 30.19 o 15 0 0 4675.75 4566.46 168.92 o 16 0 0 7.35 -3.00 32.95 o 17 0 0 1.89 40.07 37.44 o 18 0 0 25.71 -2.74 35.19 o 19 0 0 857.07 693.73 81.90 o 20 0 0 0.89 -22.53 41.56 o 21 0 0 1.12 -35.57 45.43 o 22 0 0 237.18 308.49 64.96 o 1 1 0 141.54 133.80 10.59 o 2 1 0 7479.99 7314.35 185.51 o 3 1 0 890.35 897.20 22.09 o 4 1 0 21395.13 21403.82 183.44 o 5 1 0 743.52 519.60 16.64 o 6 1 0 62.86 86.66 12.94 o 7 1 0 4239.06 4379.00 58.26 o 8 1 0 36.98 10.35 11.94 o 9 1 0 7832.30 7979.93 94.93 o 10 1 0 14.39 4.58 14.12 o 11 1 0 3376.23 3632.19 98.33 o 12 1 0 685.25 676.36 30.00 o 13 1 0 2073.34 2044.68 50.32 o 14 1 0 618.44 617.52 45.38 o 15 1 0 30.42 22.08 20.99 o 16 1 0 70.61 15.70 23.34 o 17 1 0 3676.82 3595.60 77.34 o 18 1 0 55.44 43.06 36.94 o 19 1 0 615.51 742.40 59.01 o 20 1 0 119.64 60.85 30.95 o 21 1 0 75.65 22.75 34.44 o 22 1 0 10.14 -7.60 41.09 o 0 2 0 6057.74 6156.00 112.97 o 1 2 0 930.06 950.60 18.60 o 2 2 0 19585.60 18771.01 506.59 o 3 2 0 1068.14 1029.08 19.46 o 4 2 0 169.93 123.37 15.52 o 5 2 0 703.47 807.31 25.70 o 6 2 0 163.67 140.10 19.11 o 7 2 0 4149.53 4028.30 55.51 o 8 2 0 4267.86 4271.87 80.35 o 9 2 0 8.15 -11.61 12.84 o 10 2 0 82.46 162.21 18.97 o 11 2 0 2031.62 2095.60 38.43 o 12 2 0 614.37 633.45 32.30 o 13 2 0 2140.77 2109.92 51.23 o 14 2 0 92.82 102.53 24.76 o 15 2 0 3633.07 3633.93 72.78 o 16 2 0 3.69 -30.36 24.18 o 17 2 0 11.36 -26.34 25.98 o 18 2 0 256.12 233.13 33.00 o 19 2 0 126.56 113.89 37.55 o 20 2 0 56.76 28.61 41.10 o 21 2 0 10.25 -11.47 38.75 o 22 2 0 176.23 180.56 46.08 o 1 3 0 429.95 671.16 13.73 o 2 3 0 149.53 49.52 11.22 o 3 3 0 708.81 799.11 65.84 o 4 3 0 5345.26 5705.08 85.76 o 5 3 0 11788.48 11848.65 130.78 o 6 3 0 4219.02 4395.33 63.55 o 7 3 0 3989.28 4256.22 56.56 o 8 3 0 9618.51 10277.94 105.47 o 9 3 0 242.27 175.81 22.11 o 10 3 0 2475.34 2773.39 51.30 o 11 3 0 5373.88 5812.32 108.04 o 12 3 0 32.83 -20.28 16.26 o 13 3 0 11.91 6.11 19.86 o 14 3 0 1320.63 1470.05 65.63 o 15 3 0 77.10 43.90 24.72 o 16 3 0 102.36 128.54 29.21 o 17 3 0 18.77 23.81 30.96 o 18 3 0 182.54 110.25 39.96 o 19 3 0 19.52 18.99 35.01 o 20 3 0 251.82 208.40 43.09 o 21 3 0 6.70 -20.57 38.09 o 22 3 0 52.60 64.90 43.03 o 0 4 0 1.56 2.11 9.42 o 1 4 0 14.75 11.34 6.52 o 2 4 0 1746.31 1855.78 44.28 o 3 4 0 898.01 941.87 33.42 o 4 4 0 547.92 590.53 28.58 o 5 4 0 10329.15 11584.32 170.33 o 6 4 0 1454.18 1475.33 30.66 o 7 4 0 7030.17 7571.31 97.28 o 8 4 0 826.00 826.72 29.72 o 9 4 0 3034.85 3115.66 54.52 o 10 4 0 1061.80 1023.56 29.25 o 11 4 0 611.09 629.18 44.79 o 12 4 0 178.51 177.81 27.17 o 13 4 0 64.89 61.54 24.80 o 14 4 0 1452.78 1334.09 69.85 o 15 4 0 431.42 474.38 54.15 o 16 4 0 139.08 154.53 43.93 o 17 4 0 661.44 702.83 65.40 o 18 4 0 0.54 -6.83 42.68 o 19 4 0 248.81 294.40 56.49 o 20 4 0 17.55 31.94 57.37 o 21 4 0 170.83 77.35 56.53 o 1 5 0 96.99 75.36 10.27 o 2 5 0 79.33 142.00 10.50 o 3 5 0 1204.58 1305.81 41.81 o 4 5 0 9882.09 10513.75 159.01 o 5 5 0 8275.51 8297.82 203.34 o 6 5 0 909.72 1098.52 46.13 o 7 5 0 78.03 96.84 25.42 o 8 5 0 3885.97 4388.83 74.96 o 9 5 0 4.01 -10.17 15.44 o 10 5 0 113.07 78.60 19.83 o 11 5 0 3124.09 2838.57 133.62 o 12 5 0 10.88 -2.64 29.02 o 13 5 0 300.06 316.06 74.84 o 14 5 0 319.07 269.89 53.13 o 15 5 0 253.98 275.96 51.04 o 16 5 0 180.26 115.60 45.16 o 17 5 0 580.00 637.62 65.60 o 18 5 0 0.01 -37.00 43.55 o 19 5 0 10.55 -18.84 44.87 o 20 5 0 79.42 14.66 53.73 o 21 5 0 44.14 -33.88 54.90 o 0 6 0 69.39 109.71 19.95 o 1 6 0 5966.97 6146.96 70.53 o 2 6 0 634.05 1091.98 23.75 o 3 6 0 5395.81 5934.93 86.88 o 4 6 0 4169.40 4426.93 90.97 o 5 6 0 115.48 77.22 21.46 o 6 6 0 3123.60 3211.31 80.87 o 7 6 0 364.81 332.02 57.19 o 8 6 0 138.42 118.56 29.83 o 9 6 0 3292.96 3431.27 70.19 o 10 6 0 82.62 82.30 20.81 o 11 6 0 459.40 417.23 46.80 o 12 6 0 371.85 416.04 48.79 o 13 6 0 1020.16 1036.18 62.65 o 14 6 0 125.67 117.76 61.25 o 15 6 0 5.55 -17.44 38.13 o 16 6 0 0.09 -58.12 38.75 o 17 6 0 48.39 11.54 42.81 o 18 6 0 289.55 324.28 58.90 o 19 6 0 196.56 178.16 71.31 o 20 6 0 9.08 92.44 110.32 o 1 7 0 767.31 716.26 23.24 o 2 7 0 1791.81 1797.97 33.03 o 3 7 0 196.18 221.79 22.08 o 4 7 0 135.72 179.13 22.08 o 5 7 0 58.06 69.28 24.09 o 6 7 0 0.31 2.46 21.33 o 7 7 0 930.33 1153.43 57.37 o 8 7 0 428.22 398.65 40.56 o 9 7 0 25.96 10.73 20.09 o 10 7 0 1003.49 954.37 41.28 o 11 7 0 10.18 6.81 30.79 o 12 7 0 1097.74 1178.32 66.36 o 13 7 0 0.58 7.21 39.46 o 14 7 0 0.09 8.50 40.42 o 15 7 0 445.64 360.11 88.79 o 16 7 0 77.73 50.67 48.38 o 17 7 0 0.05 -45.17 43.94 o 18 7 0 230.38 307.31 109.44 o 19 7 0 138.49 88.66 58.58 o 0 8 0 16.84 11.29 26.12 o 1 8 0 978.95 864.54 26.26 o 2 8 0 597.07 543.57 46.33 o 3 8 0 2063.20 2011.47 50.85 o 4 8 0 1478.38 1323.42 43.85 o 5 8 0 1316.45 1188.23 42.28 o 6 8 0 134.53 -0.75 27.63 o 7 8 0 1467.39 1371.95 60.53 o 8 8 0 700.18 732.93 54.89 o 9 8 0 16.92 -3.67 24.99 o 10 8 0 2264.87 2087.20 62.00 o 11 8 0 364.49 331.36 54.72 o 12 8 0 898.14 849.14 94.96 o 13 8 0 70.75 34.91 40.04 o 14 8 0 389.45 392.18 55.97 o 15 8 0 79.46 95.38 49.07 o 16 8 0 38.38 115.60 51.99 o 17 8 0 78.10 81.83 52.42 o 18 8 0 39.81 68.17 58.76 o 1 9 0 19.58 25.59 21.11 o 2 9 0 1934.98 1892.87 67.23 o 3 9 0 67.36 43.93 22.46 o 4 9 0 990.83 986.63 43.52 o 5 9 0 406.70 431.81 36.07 o 6 9 0 485.05 477.11 37.99 o 7 9 0 10.98 39.21 33.31 o 8 9 0 475.23 458.88 38.32 o 9 9 0 9.74 12.53 25.98 o 10 9 0 0.00 -5.80 26.07 o 11 9 0 15.18 4.38 40.94 o 12 9 0 0.04 -14.41 39.57 o 13 9 0 59.75 133.70 35.25 o 14 9 0 10.54 -4.04 43.47 o 15 9 0 0.62 -42.40 44.87 o 16 9 0 0.25 16.75 52.08 o 17 9 0 2.21 37.68 57.75 o 0 10 0 765.91 660.15 69.90 o 1 10 0 267.63 250.60 39.19 o 2 10 0 5.72 -14.14 27.37 o 3 10 0 82.61 19.71 27.58 o 4 10 0 1235.65 1233.37 58.62 o 5 10 0 72.43 58.58 27.29 o 6 10 0 26.19 41.48 32.49 o 7 10 0 53.73 6.31 30.93 o 8 10 0 1646.69 1572.72 50.19 o 9 10 0 544.45 484.00 55.00 o 10 10 0 276.24 162.97 44.27 o 11 10 0 0.37 -33.56 42.51 o 12 10 0 257.38 267.68 41.02 o 13 10 0 127.05 89.83 39.18 o 14 10 0 17.19 59.06 37.80 o 15 10 0 286.68 217.09 127.97 o 16 10 0 4.66 68.24 55.66 o 1 11 0 48.69 23.61 32.62 o 2 11 0 431.84 352.80 45.19 o 3 11 0 25.81 -21.28 31.04 o 4 11 0 147.36 284.13 50.66 o 5 11 0 189.53 246.68 42.68 o 6 11 0 562.80 508.48 43.45 o 7 11 0 141.94 179.88 53.21 o 8 11 0 39.14 13.83 25.68 o 9 11 0 0.02 -9.00 26.51 o 10 11 0 231.73 173.43 51.11 o 11 11 0 202.87 161.90 42.02 o 12 11 0 414.69 398.22 48.69 o 13 11 0 32.12 28.89 39.24 o 14 11 0 8.76 8.05 43.11 o 0 12 0 412.51 371.73 66.72 o 1 12 0 3.72 29.69 44.83 o 2 12 0 63.06 10.95 35.07 o 3 12 0 381.88 363.30 49.01 o 4 12 0 25.36 62.92 37.34 o 5 12 0 39.70 54.23 30.87 o 6 12 0 19.04 7.87 29.40 o 7 12 0 119.49 97.33 33.75 o 8 12 0 79.08 -2.77 38.99 o 9 12 0 299.31 400.42 45.99 o 10 12 0 0.00 14.04 44.18 o 11 12 0 0.58 -44.82 37.25 o 12 12 0 1.69 -6.15 35.57 o 1 13 0 71.83 65.16 40.07 o 2 13 0 15.90 2.95 31.23 o 3 13 0 133.57 144.84 49.87 o 4 13 0 497.65 617.98 51.67 o 5 13 0 240.57 281.36 102.38 o 6 13 0 39.77 76.78 44.05 o 7 13 0 33.91 24.62 36.42 o 8 13 0 22.25 52.92 49.50 o 9 13 0 7.74 53.18 45.89 o 0 14 0 4.94 11.93 47.17 o 1 14 0 62.37 110.31 33.50 o 2 14 0 23.33 -16.62 40.78 o 3 14 0 93.61 185.07 43.79 o 4 14 0 14.57 1.31 38.04 o 5 14 0 3.01 23.37 37.68 o -22 1 1 2.81 -34.73 39.69 o -21 1 1 162.33 123.33 35.78 o -20 1 1 14.02 15.87 30.71 o -19 1 1 6.66 -13.36 28.25 o -18 1 1 50.32 14.34 26.68 o -17 1 1 198.72 211.33 31.49 o -16 1 1 2.79 -15.45 23.58 o -15 1 1 37.65 22.15 21.56 o -14 1 1 62.98 50.59 22.69 o -13 1 1 90.80 43.08 25.48 o -12 1 1 233.50 249.08 24.25 o -11 1 1 214.96 186.27 21.52 o -10 1 1 7298.63 7602.52 94.55 o -9 1 1 5335.51 5035.75 69.43 o -8 1 1 1785.41 2009.46 41.68 o -7 1 1 3837.69 4149.72 55.87 o -6 1 1 21479.23 22054.07 224.90 o -5 1 1 3101.50 2927.55 39.47 o -4 1 1 1470.44 1413.37 23.06 o -3 1 1 45731.48 47603.91 446.15 o -2 1 1 3585.29 3765.51 65.13 o -1 1 1 3689.41 3636.47 51.29 o 0 1 1 967.74 839.70 54.01 o 1 1 1 334.59 139.82 6.92 o 2 1 1 685.28 539.92 21.71 o 3 1 1 1426.42 1797.59 28.36 o 4 1 1 3654.96 3998.16 58.86 o 5 1 1 149.81 240.49 20.66 o 6 1 1 1781.20 2019.92 35.77 o 7 1 1 8958.26 8280.82 120.05 o 8 1 1 312.06 332.96 20.29 o 9 1 1 191.56 164.29 17.75 o 10 1 1 450.62 533.31 25.91 o 11 1 1 2956.05 3150.78 57.90 o 12 1 1 79.95 78.32 21.47 o 13 1 1 283.47 286.82 26.74 o 14 1 1 36.63 2.18 20.20 o 15 1 1 15.79 22.69 31.21 o 16 1 1 18.90 6.89 23.95 o 17 1 1 333.34 329.70 34.55 o 18 1 1 90.76 114.60 28.50 o 19 1 1 9.03 6.59 26.48 o 20 1 1 2.48 17.26 28.32 o 21 1 1 41.03 98.46 40.36 o 22 1 1 67.13 144.96 41.74 o -22 2 1 178.01 156.30 44.30 o -21 2 1 5.46 8.15 37.71 o -20 2 1 14.63 -21.25 34.61 o -19 2 1 104.50 149.23 32.86 o -18 2 1 100.53 64.18 27.75 o -17 2 1 13.82 -5.33 25.89 o -16 2 1 309.33 275.05 32.24 o -15 2 1 341.37 368.94 31.79 o -14 2 1 3491.13 3422.16 67.44 o -13 2 1 1429.89 1165.25 48.71 o -12 2 1 329.05 389.26 42.04 o -11 2 1 3574.71 3732.22 62.82 o -10 2 1 2412.52 2387.93 47.16 o -9 2 1 733.86 628.59 24.27 o -8 2 1 4894.08 4588.93 62.48 o -7 2 1 3082.57 2849.19 70.67 o -6 2 1 10073.03 10974.23 124.07 o -5 2 1 6910.44 7779.07 79.53 o -4 2 1 25.29 32.73 27.68 o -3 2 1 7251.84 7004.92 78.77 o -2 2 1 179.68 118.09 21.18 o -1 2 1 28387.25 28686.01 276.74 o 0 2 1 12807.39 14633.65 176.84 o 1 2 1 54241.04 52445.96 822.54 o 2 2 1 5091.79 5646.21 64.59 o 3 2 1 1162.32 856.11 17.88 o 4 2 1 437.65 606.39 17.44 o 5 2 1 1162.57 1202.35 27.46 o 6 2 1 643.13 597.17 19.66 o 7 2 1 1098.78 1026.78 23.24 o 8 2 1 16166.89 16230.42 149.60 o 9 2 1 311.86 232.13 19.14 o 10 2 1 159.89 144.48 14.81 o 11 2 1 25.72 55.12 14.02 o 12 2 1 91.48 96.98 20.53 o 13 2 1 1652.47 1479.12 44.19 o 14 2 1 153.51 116.46 23.52 o 15 2 1 230.56 245.75 39.18 o 16 2 1 384.28 430.75 36.12 o 17 2 1 4.42 0.13 23.65 o 18 2 1 922.45 1005.52 43.32 o 19 2 1 2.18 23.85 37.29 o 20 2 1 8.86 28.56 36.29 o 21 2 1 42.02 12.13 38.32 o 22 2 1 25.64 53.19 44.48 o -22 3 1 0.52 4.20 65.06 o -21 3 1 7.48 20.95 40.34 o -20 3 1 188.63 102.86 41.76 o -19 3 1 3.41 -24.33 35.52 o -18 3 1 221.42 237.75 39.05 o -17 3 1 138.25 144.59 81.76 o -16 3 1 376.93 395.52 34.68 o -15 3 1 435.44 463.41 37.35 o -14 3 1 310.67 329.59 31.69 o -13 3 1 228.18 174.35 24.30 o -12 3 1 147.92 115.41 20.30 o -11 3 1 615.11 607.77 28.82 o -10 3 1 400.52 360.05 39.18 o -9 3 1 314.51 251.16 14.63 o -8 3 1 6.78 -3.50 9.07 o -7 3 1 940.52 1019.64 23.93 o -6 3 1 3041.69 3071.96 44.08 o -5 3 1 3546.47 3593.29 44.56 o -4 3 1 1819.72 1877.69 41.89 o -3 3 1 5155.69 4706.44 79.25 o -2 3 1 1484.15 1692.96 37.39 o -1 3 1 2855.05 2791.62 34.19 o 0 3 1 89.37 92.44 7.11 o 1 3 1 171.79 93.04 7.82 o 2 3 1 739.85 655.06 14.37 o 3 3 1 199.30 190.16 24.89 o 4 3 1 3093.03 3490.17 82.67 o 5 3 1 2624.01 2853.18 51.53 o 6 3 1 25.02 55.16 12.40 o 7 3 1 106.95 98.33 15.31 o 8 3 1 332.25 310.88 22.79 o 9 3 1 462.28 404.05 19.27 o 10 3 1 975.46 1062.42 27.85 o 11 3 1 99.45 80.67 15.21 o 12 3 1 3.72 2.99 17.34 o 13 3 1 234.50 234.83 26.30 o 14 3 1 28.72 27.03 19.23 o 15 3 1 1386.89 1342.01 45.94 o 16 3 1 2481.36 2547.29 116.52 o 17 3 1 177.02 227.13 39.21 o 18 3 1 1295.37 1215.36 59.88 o 19 3 1 12.76 20.85 35.25 o 20 3 1 8.55 48.35 38.46 o 21 3 1 22.82 33.44 39.83 o 22 3 1 56.00 63.93 41.75 o -21 4 1 27.18 1.53 53.14 o -20 4 1 141.44 95.61 40.76 o -19 4 1 258.68 372.50 51.35 o -18 4 1 51.18 48.82 33.53 o -17 4 1 93.92 59.60 32.45 o -16 4 1 740.12 744.78 51.06 o -15 4 1 133.41 119.70 32.69 o -14 4 1 710.47 865.22 74.06 o -13 4 1 508.83 555.20 38.00 o -12 4 1 655.92 564.05 34.84 o -11 4 1 770.44 691.44 34.72 o -10 4 1 2.88 -15.05 12.11 o -9 4 1 7934.64 8355.29 93.52 o -8 4 1 4319.90 4148.11 68.74 o -7 4 1 2348.69 2375.81 51.57 o -6 4 1 92.91 31.13 9.78 o -5 4 1 8871.42 9600.34 117.49 o -4 4 1 80.15 89.96 16.84 o -3 4 1 605.42 749.07 36.01 o -2 4 1 536.34 473.91 13.06 o -1 4 1 3663.93 3757.80 44.04 o 0 4 1 30665.58 29522.89 353.01 o 1 4 1 861.96 655.63 16.23 o 2 4 1 190.27 202.63 11.11 o 3 4 1 1249.63 1453.90 40.94 o 4 4 1 21081.40 24077.11 495.82 o 5 4 1 1364.16 1285.67 70.78 o 6 4 1 3625.42 3668.13 55.18 o 7 4 1 1660.77 1835.00 42.85 o 8 4 1 51.21 37.15 20.28 o 9 4 1 249.62 277.59 23.65 o 10 4 1 2480.76 2313.37 37.09 o 11 4 1 1847.05 1977.71 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