#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:28:51 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181053 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/33/2213321.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_2213321_Fobs loop_ _publ_author_name 'Zheng, Chun-Hong' 'Pu, Shou-Zhi' 'Le, Zhang-Gao' 'Luo, Ming-Biao' 'Huang, De-Chao' _publ_section_title ; 1,2-Bis[2-n-butyl-5-(2,2-dicyanovinyl)-3-thienyl]-3,3,4,4,5,5-hexafluorocyclopent-1-ene: a new photochromic diarylethene compound ; _journal_coeditor_code GK2066 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2578 _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 91.801 _cell_angle_gamma 90.000 _cell_length_a 20.8617 _cell_length_b 8.9036 _cell_length_c 31.7337 _exptl_crystal_F_000 2480.00 _reflns_d_resolution_high 0.8255 _cod_data_source_file gk2066Iasup2.hkl _cod_data_source_block Ia #BEGIN Tags that were not found in dictionaries: _shelx_title ' A in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 376.98 _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 4 0 0 17925.39 18738.32 404.50 o 6 0 0 5813.56 5763.08 111.06 o 8 0 0 254.48 263.25 23.84 o 10 0 0 10051.95 9555.79 182.42 o 12 0 0 1789.92 1987.84 53.32 o 14 0 0 8006.60 7761.60 188.00 o 16 0 0 7353.61 7145.01 193.30 o 18 0 0 807.91 957.20 90.47 o 20 0 0 6394.80 6417.54 204.50 o 22 0 0 2424.70 2454.80 141.19 o 24 0 0 982.25 1384.49 124.01 o 1 1 0 34341.74 34187.65 474.17 o 3 1 0 6597.38 6922.75 58.10 o 5 1 0 16858.85 16770.51 124.65 o 7 1 0 34226.91 34735.99 239.65 o 9 1 0 199.37 95.84 12.23 o 11 1 0 1710.42 1872.14 37.41 o 13 1 0 13600.62 12794.70 173.32 o 15 1 0 220.85 290.48 44.94 o 17 1 0 1153.01 1223.77 76.34 o 19 1 0 189.68 162.74 47.61 o 21 1 0 280.52 281.74 48.98 o 23 1 0 19.56 1.32 39.51 o 25 1 0 157.62 103.70 52.13 o 0 2 0 31745.85 31852.01 300.11 o 2 2 0 80211.94 77736.97 486.66 o 4 2 0 1496.31 1379.74 39.32 o 6 2 0 563.73 594.11 33.28 o 8 2 0 1830.91 1996.34 38.39 o 10 2 0 455.80 468.04 22.63 o 12 2 0 4757.51 4688.30 66.53 o 14 2 0 3824.06 3888.05 99.53 o 16 2 0 2048.34 1894.07 73.14 o 18 2 0 699.66 844.65 60.98 o 20 2 0 487.28 472.09 55.23 o 22 2 0 232.93 329.22 54.49 o 24 2 0 8.26 11.42 43.39 o 1 3 0 8279.78 8218.42 78.36 o 3 3 0 6058.69 6529.79 69.00 o 5 3 0 542.06 587.76 22.97 o 7 3 0 12.71 21.52 13.42 o 9 3 0 8630.13 9314.01 99.91 o 11 3 0 4838.93 4983.09 73.01 o 13 3 0 13.45 1.60 16.59 o 15 3 0 58.54 33.42 38.99 o 17 3 0 94.34 105.77 37.23 o 19 3 0 394.80 440.83 52.38 o 21 3 0 708.00 736.48 66.20 o 23 3 0 36.02 -16.63 43.10 o 0 4 0 864.66 1196.34 45.17 o 2 4 0 615.86 603.88 24.23 o 4 4 0 3391.49 2901.21 49.47 o 6 4 0 554.15 586.05 26.61 o 8 4 0 1398.64 1306.32 37.99 o 10 4 0 579.39 516.35 34.16 o 12 4 0 41.85 72.44 19.36 o 14 4 0 2892.17 2986.42 87.03 o 16 4 0 3371.17 3471.51 99.24 o 18 4 0 630.01 496.13 61.77 o 20 4 0 0.59 5.89 36.74 o 22 4 0 94.99 146.27 44.92 o 1 5 0 215.54 280.92 21.43 o 3 5 0 40.43 49.41 14.02 o 5 5 0 5197.61 5497.80 85.87 o 7 5 0 625.16 540.76 29.44 o 9 5 0 2717.68 2792.89 58.19 o 11 5 0 3026.41 3151.99 64.57 o 13 5 0 836.00 836.78 40.38 o 15 5 0 1021.97 1045.99 61.96 o 17 5 0 339.22 401.83 49.89 o 19 5 0 25.00 75.79 46.22 o 21 5 0 51.77 -71.43 50.15 o 0 6 0 8115.81 8690.42 148.55 o 2 6 0 169.49 217.96 23.11 o 4 6 0 1126.27 1082.41 39.45 o 6 6 0 5152.08 4827.27 70.87 o 8 6 0 1086.51 1121.85 42.05 o 10 6 0 115.67 115.22 24.18 o 12 6 0 121.59 111.68 27.86 o 14 6 0 112.83 46.92 58.29 o 16 6 0 493.34 484.83 123.70 o 18 6 0 23.63 -16.55 51.02 o 20 6 0 98.82 127.57 67.54 o 1 7 0 1627.92 1499.58 47.94 o 3 7 0 1928.99 2013.05 63.11 o 5 7 0 140.48 187.50 30.34 o 7 7 0 396.38 530.33 39.51 o 9 7 0 59.33 36.30 31.04 o 11 7 0 306.79 408.24 45.99 o 13 7 0 929.00 927.76 73.47 o 15 7 0 595.41 569.49 107.35 o 17 7 0 154.91 241.43 87.44 o 19 7 0 4.48 -21.46 53.84 o 0 8 0 875.47 950.98 80.53 o 2 8 0 90.83 105.72 46.80 o 4 8 0 389.72 520.33 57.95 o 6 8 0 479.79 537.41 50.86 o 8 8 0 209.48 241.02 43.22 o 10 8 0 1528.89 1716.24 108.80 o 12 8 0 680.17 632.75 57.28 o 14 8 0 10.94 -31.49 47.22 o 16 8 0 94.37 61.99 71.09 o 1 9 0 65.95 82.40 103.79 o 3 9 0 9.19 2.08 48.75 o 5 9 0 59.68 5.33 47.75 o 7 9 0 49.09 64.82 43.26 o 9 9 0 578.84 577.91 68.59 o 11 9 0 423.18 409.43 63.01 o 13 9 0 99.39 101.17 63.13 o 0 10 0 88.85 102.37 79.62 o 2 10 0 4.08 3.04 91.71 o 4 10 0 18.56 193.01 94.55 o 6 10 0 51.82 112.72 62.78 o 8 10 0 156.95 206.62 72.84 o -25 1 1 22.04 50.28 46.32 o -23 1 1 278.24 304.73 53.70 o -21 1 1 83.79 69.96 39.56 o -19 1 1 33.24 37.96 34.04 o -17 1 1 8479.17 8211.73 162.74 o -15 1 1 3002.98 3062.77 85.77 o -13 1 1 6423.42 6658.53 118.48 o -11 1 1 471.61 409.40 23.19 o -9 1 1 7309.69 6776.63 70.04 o -7 1 1 20368.32 20984.04 156.13 o -5 1 1 8334.30 8597.91 74.15 o -3 1 1 2834.38 2839.08 32.78 o -1 1 1 69470.59 71935.34 760.05 o 1 1 1 261.48 308.23 12.05 o 3 1 1 127587.13 131074.88 853.11 o 5 1 1 11257.32 11251.51 91.52 o 7 1 1 27182.68 27334.38 244.57 o 9 1 1 1420.60 1679.55 33.64 o 11 1 1 8601.33 8646.91 125.51 o 13 1 1 8.63 18.11 29.33 o 15 1 1 4379.81 4169.77 99.40 o 17 1 1 6259.85 6461.02 133.79 o 19 1 1 1334.79 1608.53 79.83 o 21 1 1 0.11 27.77 36.64 o 23 1 1 580.14 570.08 62.74 o 25 1 1 62.24 70.09 47.53 o -24 2 1 16.12 -12.18 40.80 o -22 2 1 5.71 7.32 38.58 o -20 2 1 97.30 102.80 40.37 o -18 2 1 542.86 471.66 51.37 o -16 2 1 776.11 731.02 52.92 o -14 2 1 1333.63 1519.19 63.46 o -12 2 1 956.68 1044.42 32.49 o -10 2 1 112.57 131.82 15.29 o -8 2 1 231.41 275.62 17.73 o -6 2 1 6322.94 6263.04 79.05 o -4 2 1 30225.92 31710.86 218.64 o -2 2 1 142112.48 139382.70 852.60 o 0 2 1 70.49 12.11 8.59 o 2 2 1 60540.28 60038.05 381.99 o 4 2 1 1.64 38.12 10.71 o 6 2 1 76.89 82.63 18.44 o 8 2 1 19220.33 19305.98 156.04 o 10 2 1 1084.96 1011.60 30.82 o 12 2 1 3370.86 3305.44 55.66 o 14 2 1 7015.39 7082.33 126.84 o 16 2 1 1028.65 1072.32 64.03 o 18 2 1 3087.96 2989.52 98.92 o 20 2 1 345.01 465.65 53.83 o 22 2 1 908.86 894.73 72.11 o 24 2 1 56.33 119.07 49.37 o -23 3 1 9.18 -34.39 39.63 o -21 3 1 1556.51 1591.01 84.72 o -19 3 1 1.68 -38.41 32.84 o -17 3 1 1835.57 1797.12 77.43 o -15 3 1 486.99 522.34 46.71 o -13 3 1 303.88 278.09 40.84 o -11 3 1 3268.41 3417.56 59.14 o -9 3 1 2878.43 2666.07 49.64 o -7 3 1 6005.37 5523.12 69.53 o -5 3 1 17411.40 17394.17 142.46 o -3 3 1 2336.95 2570.15 60.97 o -1 3 1 1934.43 1817.85 30.87 o 1 3 1 882.37 912.03 25.25 o 3 3 1 2413.69 2783.41 46.03 o 5 3 1 17433.91 17158.29 140.78 o 7 3 1 6084.14 5980.25 89.89 o 9 3 1 5111.06 4988.54 69.00 o 11 3 1 16447.05 16162.27 151.05 o 13 3 1 3708.26 3708.35 65.52 o 15 3 1 2973.84 2657.16 82.82 o 17 3 1 1107.21 1101.42 64.13 o 19 3 1 420.53 373.41 48.68 o 21 3 1 332.16 407.43 55.05 o 23 3 1 160.52 159.60 47.66 o -22 4 1 263.94 228.12 79.83 o -20 4 1 82.02 67.25 43.51 o -18 4 1 23.26 11.59 34.27 o -16 4 1 2804.12 2701.85 89.58 o -14 4 1 9.81 4.78 25.55 o -12 4 1 5.64 -22.74 16.05 o -10 4 1 3501.75 3587.34 63.37 o -8 4 1 798.73 789.91 41.97 o -6 4 1 606.48 622.40 27.49 o -4 4 1 2624.93 2515.04 53.07 o -2 4 1 3510.79 3011.02 45.01 o 0 4 1 12005.62 11258.08 105.84 o 2 4 1 4244.34 3752.48 60.41 o 4 4 1 11290.82 10951.95 106.79 o 6 4 1 328.51 338.32 25.96 o 8 4 1 8967.91 8371.37 96.41 o 10 4 1 1391.17 1489.50 42.54 o 12 4 1 1165.20 1160.22 41.44 o 14 4 1 538.08 504.72 44.74 o 16 4 1 186.48 189.95 39.05 o 18 4 1 249.14 201.16 41.05 o 20 4 1 721.77 820.02 64.92 o 22 4 1 138.58 172.87 47.85 o -21 5 1 365.91 310.75 83.93 o -19 5 1 0.07 -5.38 36.44 o -17 5 1 655.63 766.90 59.51 o -15 5 1 411.70 476.23 48.50 o -13 5 1 85.67 76.69 22.10 o -11 5 1 2291.87 2385.39 57.17 o -9 5 1 794.12 780.90 35.77 o -7 5 1 1217.49 1333.37 40.80 o -5 5 1 8.79 -10.57 18.32 o -3 5 1 2026.97 1658.15 37.68 o -1 5 1 6507.58 6581.65 92.30 o 1 5 1 3023.78 2913.89 52.55 o 3 5 1 5480.59 5449.37 73.96 o 5 5 1 340.69 370.06 30.04 o 7 5 1 255.59 204.51 28.72 o 9 5 1 4019.31 3510.63 65.02 o 11 5 1 1742.02 1571.61 47.85 o 13 5 1 2403.57 2339.97 59.38 o 15 5 1 4.30 -2.20 28.45 o 17 5 1 130.71 165.71 49.63 o 19 5 1 6.69 19.96 56.16 o 21 5 1 249.65 355.14 80.97 o -20 6 1 432.85 461.57 88.77 o -18 6 1 1079.51 1227.42 113.02 o -16 6 1 220.45 175.41 61.94 o -14 6 1 506.16 551.94 58.82 o -12 6 1 264.98 231.21 28.88 o -10 6 1 2434.09 2509.49 61.46 o -8 6 1 43.49 67.88 29.94 o -6 6 1 353.81 351.67 25.33 o -4 6 1 8833.35 8548.66 105.10 o -2 6 1 1669.93 1657.19 45.55 o 0 6 1 8090.08 7944.61 99.05 o 2 6 1 3.17 -10.98 15.21 o 4 6 1 4679.14 4837.86 135.65 o 6 6 1 1286.73 1434.60 39.63 o 8 6 1 2135.30 2077.92 53.36 o 10 6 1 24.88 34.08 28.94 o 12 6 1 611.76 665.85 49.81 o 14 6 1 979.30 927.82 90.48 o 16 6 1 129.25 122.99 58.31 o 18 6 1 47.36 66.54 58.68 o 20 6 1 57.75 179.52 111.61 o -19 7 1 213.57 324.83 88.86 o -17 7 1 101.95 273.46 72.05 o -15 7 1 109.34 114.37 61.68 o -13 7 1 4032.05 3953.18 125.75 o -11 7 1 1380.64 1382.20 118.68 o -9 7 1 4.06 45.70 26.60 o -7 7 1 2538.61 2789.92 75.89 o -5 7 1 1107.21 1114.15 49.71 o -3 7 1 795.13 903.04 40.24 o -1 7 1 383.40 450.57 32.32 o 1 7 1 1016.42 1061.61 46.92 o 3 7 1 143.35 133.19 27.69 o 5 7 1 31.98 64.99 25.52 o 7 7 1 1212.71 1352.13 64.12 o 9 7 1 253.10 301.05 41.91 o 11 7 1 25.69 -19.18 28.35 o 13 7 1 606.83 546.33 52.77 o 15 7 1 3.60 -8.01 49.15 o 17 7 1 33.77 6.89 51.58 o 19 7 1 25.97 -41.23 57.07 o -16 8 1 0.19 50.32 60.30 o -14 8 1 41.09 -48.09 44.73 o -12 8 1 28.56 41.23 36.84 o -10 8 1 465.08 331.98 47.30 o -8 8 1 1121.03 1203.70 66.26 o -6 8 1 0.27 -2.91 35.51 o -4 8 1 610.94 615.25 60.14 o -2 8 1 165.15 195.95 48.84 o 0 8 1 194.16 281.21 48.68 o 2 8 1 452.97 536.70 57.26 o 4 8 1 820.28 1067.31 69.29 o 6 8 1 9.00 11.60 30.73 o 8 8 1 59.28 50.17 38.58 o 10 8 1 37.86 89.36 37.16 o 12 8 1 152.48 121.06 41.09 o 14 8 1 319.19 283.82 70.45 o 16 8 1 115.53 96.54 61.46 o -13 9 1 48.88 149.29 83.89 o -11 9 1 24.60 -45.30 42.04 o -9 9 1 0.20 39.44 42.95 o -7 9 1 590.76 768.78 118.01 o -5 9 1 150.38 96.33 125.83 o -3 9 1 778.90 850.60 129.38 o -1 9 1 7.38 25.13 50.41 o 1 9 1 316.88 380.95 73.85 o 3 9 1 90.19 54.74 50.27 o 5 9 1 42.17 47.54 43.06 o 7 9 1 378.49 334.89 58.64 o 9 9 1 36.43 129.04 49.09 o 11 9 1 37.73 30.87 45.72 o 13 9 1 2.74 80.64 41.81 o -8 10 1 177.70 92.77 195.50 o -6 10 1 2.76 51.83 62.11 o -4 10 1 0.27 20.61 54.73 o -2 10 1 38.61 -29.30 51.90 o 0 10 1 521.95 532.80 206.16 o 2 10 1 336.20 380.48 80.35 o 4 10 1 68.85 132.75 65.71 o 6 10 1 34.42 -41.32 54.62 o 8 10 1 108.60 218.69 125.83 o -24 0 2 62.37 79.01 63.12 o -22 0 2 2884.18 2711.98 145.25 o -20 0 2 23.97 -24.88 73.22 o -18 0 2 14.86 97.96 47.46 o -16 0 2 3553.57 3575.31 265.88 o -14 0 2 1951.03 2003.90 95.91 o -12 0 2 1528.13 1534.15 76.79 o -10 0 2 5157.30 4500.15 118.58 o -8 0 2 1344.52 1427.50 140.76 o -6 0 2 5382.21 5029.75 102.53 o -4 0 2 842.33 708.53 48.34 o -2 0 2 1740.58 1601.74 49.05 o 4 0 2 12779.72 13998.51 146.97 o 6 0 2 86068.31 85472.01 760.74 o 8 0 2 6313.05 6633.27 135.19 o 10 0 2 15422.79 15959.36 191.03 o 12 0 2 7301.40 7311.00 116.40 o 14 0 2 1910.62 1733.04 89.94 o 16 0 2 491.23 527.76 67.36 o 18 0 2 177.66 301.77 61.30 o 20 0 2 40.92 42.92 60.43 o 22 0 2 7.32 49.57 58.21 o 24 0 2 340.49 356.28 82.29 o -25 1 2 4.40 65.89 46.81 o -23 1 2 150.87 167.81 47.80 o -21 1 2 531.91 510.62 58.53 o -19 1 2 231.62 281.91 45.03 o -17 1 2 303.15 408.73 70.58 o -15 1 2 2614.10 2602.69 80.33 o -13 1 2 671.74 587.23 42.19 o -11 1 2 1616.74 1856.87 40.55 o -9 1 2 11.01 18.69 9.45 o -7 1 2 3035.97 3503.98 42.87 o -5 1 2 1644.49 1584.86 35.02 o -3 1 2 4947.74 4684.00 70.37 o -1 1 2 117.47 102.28 8.34 o 1 1 2 683.96 590.85 16.16 o 3 1 2 1896.70 1861.83 25.85 o 5 1 2 35884.49 36136.86 242.43 o 7 1 2 21910.63 22147.75 165.81 o 9 1 2 11138.94 12315.88 110.91 o 11 1 2 255.99 235.06 26.28 o 13 1 2 1760.40 1818.02 40.91 o 15 1 2 188.59 186.68 35.27 o 17 1 2 1222.15 1174.36 65.73 o 19 1 2 1390.20 1372.22 77.37 o 21 1 2 336.26 408.48 53.04 o 23 1 2 560.28 597.80 64.54 o 25 1 2 174.65 186.76 52.68 o -24 2 2 191.21 78.19 48.03 o -22 2 2 19.18 -12.05 43.91 o -20 2 2 49.58 11.90 42.69 o -18 2 2 4175.91 3980.03 109.20 o -16 2 2 1133.64 1093.20 61.98 o -14 2 2 5450.33 5150.92 107.94 o -12 2 2 530.04 561.52 25.07 o -10 2 2 141.85 224.33 17.39 o -8 2 2 108.42 138.95 14.78 o -6 2 2 773.50 700.02 27.45 o -4 2 2 2500.05 2826.70 40.14 o -2 2 2 17553.57 17069.75 126.50 o 0 2 2 135737.98 136679.25 918.17 o 2 2 2 24775.87 25422.12 195.05 o 4 2 2 35546.27 34985.25 237.59 o 6 2 2 9844.07 10269.45 93.60 o 8 2 2 217.22 273.28 18.29 o 10 2 2 102.89 174.18 18.55 o 12 2 2 2557.18 2665.13 50.90 o 14 2 2 985.52 1057.84 55.67 o 16 2 2 1938.45 2169.15 77.61 o 18 2 2 3781.25 3587.64 104.16 o 20 2 2 178.04 218.63 46.80 o 22 2 2 18.57 25.61 40.10 o 24 2 2 90.51 112.94 49.17 o -23 3 2 14.15 -15.58 38.45 o -21 3 2 19.11 -48.38 32.26 o -19 3 2 15.56 -44.55 29.70 o -17 3 2 297.79 243.26 42.62 o -15 3 2 461.81 516.29 46.54 o -13 3 2 4278.53 4186.74 95.68 o -11 3 2 746.27 770.52 31.04 o -9 3 2 3237.30 3183.12 54.03 o -7 3 2 7634.18 8101.55 87.74 o -5 3 2 5.92 18.42 11.55 o -3 3 2 466.13 392.66 19.03 o -1 3 2 128.23 85.63 16.23 o 1 3 2 3197.10 3073.75 43.01 o 3 3 2 974.46 1036.15 26.30 o 5 3 2 1911.49 2156.70 39.24 o 7 3 2 13634.15 13197.15 120.74 o 9 3 2 4278.45 4529.45 65.66 o 11 3 2 5.83 25.89 16.31 o 13 3 2 225.82 250.98 28.93 o 15 3 2 8.21 -36.78 24.52 o 17 3 2 380.17 326.89 45.65 o 19 3 2 63.27 10.12 34.72 o 21 3 2 0.05 -32.57 36.25 o 23 3 2 82.16 117.38 46.97 o -22 4 2 114.13 97.70 45.71 o -20 4 2 1611.33 1692.70 86.46 o -18 4 2 2444.29 2569.29 116.56 o -16 4 2 2682.26 2652.83 88.07 o -14 4 2 47.20 47.79 30.17 o 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