#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2208263.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_2208263_Fobs loop_ _publ_author_name 'Batsanov, Andrei S.' 'Perepichka, Igor F.' _publ_section_title ; Ethyl 9-dicyanomethylene-2,5,7-trinitrofluorene-4-carboxylate ; _journal_coeditor_code BT6807 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o885 _journal_page_last o887 _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 99.400 _cell_angle_gamma 90.000 _cell_length_a 19.4810 _cell_length_b 8.6200 _cell_length_c 10.8140 _exptl_crystal_F_000 888.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file bt6807Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 01srv015 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 191.17 _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 2 0 0 1114.95 1230.80 40.55 o 3 0 0 7.91 78.23 29.02 o 4 0 0 21.33 -34.03 34.03 o 5 0 0 331.73 297.93 46.56 o 6 0 0 318.44 251.84 52.13 o 7 0 0 1544.72 1706.51 81.75 o 8 0 0 2753.51 2753.78 56.54 o 9 0 0 9384.60 10331.01 196.21 o 10 0 0 2446.43 2333.55 100.09 o 11 0 0 161.06 276.68 76.05 o 12 0 0 528.30 538.14 69.30 o 13 0 0 62.05 139.14 56.37 o 14 0 0 0.12 -14.71 49.87 o 15 0 0 238.44 280.99 69.27 o 16 0 0 266.82 311.28 78.19 o 17 0 0 2232.77 2160.04 119.96 o 18 0 0 759.11 735.25 98.43 o 19 0 0 46.62 -21.26 63.72 o 20 0 0 228.97 338.10 93.49 o 21 0 0 0.02 -45.89 68.97 o 1 1 0 2.42 13.46 13.44 o 2 1 0 759.57 831.84 23.37 o 3 1 0 9.14 17.25 19.19 o 4 1 0 1224.30 1108.85 40.48 o 5 1 0 13628.58 14873.43 308.17 o 6 1 0 1449.23 1524.51 73.48 o 7 1 0 1908.12 1865.90 47.76 o 8 1 0 164.14 207.57 29.51 o 9 1 0 2322.12 2305.52 51.21 o 10 1 0 1794.21 1930.09 62.16 o 11 1 0 588.97 685.21 41.40 o 12 1 0 443.13 524.88 38.69 o 13 1 0 8.95 5.15 46.63 o 14 1 0 0.00 -16.84 80.91 o 15 1 0 809.75 761.40 65.77 o 16 1 0 503.62 562.34 58.28 o 17 1 0 660.54 738.24 119.04 o 18 1 0 221.22 176.19 105.29 o 19 1 0 13.70 -37.54 45.46 o 20 1 0 59.99 92.45 50.28 o 21 1 0 1.12 129.13 53.75 o 0 2 0 33441.13 44879.63 2423.36 o 1 2 0 37.75 91.02 16.81 o 2 2 0 26907.58 32924.23 1525.53 o 3 2 0 6978.32 6912.31 232.62 o 4 2 0 18404.57 20167.55 203.77 o 5 2 0 3098.67 3116.74 49.82 o 6 2 0 307.01 357.32 32.04 o 7 2 0 495.37 517.28 44.46 o 8 2 0 13.26 13.59 27.18 o 9 2 0 117.36 141.98 29.64 o 10 2 0 120.15 105.64 28.05 o 11 2 0 219.82 222.12 46.25 o 12 2 0 1778.66 1873.83 55.71 o 13 2 0 89.79 67.37 47.98 o 14 2 0 38.85 75.42 41.78 o 15 2 0 480.70 503.24 54.27 o 16 2 0 802.38 795.37 64.09 o 17 2 0 163.92 179.49 53.03 o 18 2 0 79.27 26.11 64.77 o 19 2 0 641.73 884.86 104.71 o 20 2 0 354.39 409.79 81.07 o 21 2 0 63.30 -19.82 51.97 o 1 3 0 261.08 291.47 25.82 o 2 3 0 8731.96 9445.51 305.18 o 3 3 0 20567.86 22652.93 1363.58 o 4 3 0 2094.56 1949.35 75.42 o 5 3 0 119.62 116.93 20.67 o 6 3 0 157.93 156.49 20.58 o 7 3 0 5742.24 5888.09 131.82 o 8 3 0 1148.13 1205.82 52.86 o 9 3 0 662.94 624.76 35.32 o 10 3 0 67.33 53.40 29.75 o 11 3 0 2138.08 2041.67 57.53 o 12 3 0 110.22 164.76 35.75 o 13 3 0 0.54 -12.22 32.09 o 14 3 0 329.14 400.70 43.84 o 15 3 0 60.81 12.36 43.20 o 16 3 0 15.94 -40.36 40.36 o 17 3 0 641.27 552.97 64.08 o 18 3 0 277.37 248.95 56.80 o 19 3 0 603.52 635.46 70.10 o 20 3 0 149.89 237.83 114.66 o 21 3 0 23.76 17.95 61.75 o 0 4 0 487.76 510.60 91.57 o 1 4 0 1516.55 1473.95 52.10 o 2 4 0 307.76 334.89 24.37 o 3 4 0 6.78 37.58 22.27 o 4 4 0 1.39 2.59 19.13 o 5 4 0 1035.58 891.29 57.68 o 6 4 0 381.94 432.29 25.50 o 7 4 0 1515.82 1485.20 67.84 o 8 4 0 239.29 237.16 29.25 o 9 4 0 402.14 435.24 33.31 o 10 4 0 13.14 2.68 28.34 o 11 4 0 332.25 374.11 35.11 o 12 4 0 129.93 184.99 31.28 o 13 4 0 1704.45 1685.10 52.68 o 14 4 0 478.00 572.80 86.46 o 15 4 0 2.81 -30.60 30.60 o 16 4 0 250.14 195.78 44.36 o 17 4 0 231.96 212.78 42.00 o 18 4 0 140.66 133.51 76.90 o 19 4 0 17.29 25.66 41.73 o 20 4 0 4.79 -19.53 43.40 o 21 4 0 27.88 -68.50 68.50 o 1 5 0 719.73 767.34 40.13 o 2 5 0 14.89 8.48 20.68 o 3 5 0 44.05 14.26 23.78 o 4 5 0 967.98 892.94 57.53 o 5 5 0 745.90 739.14 39.19 o 6 5 0 2163.76 2091.49 136.81 o 7 5 0 91.53 132.71 32.43 o 8 5 0 11.24 32.37 31.89 o 9 5 0 1.65 1.46 32.73 o 10 5 0 202.68 254.24 53.13 o 11 5 0 690.39 762.12 79.29 o 12 5 0 4.52 -63.97 86.24 o 13 5 0 146.94 162.41 41.45 o 14 5 0 132.64 58.20 67.21 o 15 5 0 232.10 279.10 46.07 o 16 5 0 44.21 -28.67 41.05 o 17 5 0 4.73 -29.43 51.09 o 18 5 0 50.14 19.11 92.33 o 19 5 0 63.00 -15.36 54.43 o 0 6 0 15.62 18.11 42.20 o 1 6 0 351.09 354.92 37.59 o 2 6 0 87.26 126.66 33.38 o 3 6 0 389.07 437.63 45.33 o 4 6 0 793.39 749.82 69.14 o 5 6 0 292.94 282.76 70.75 o 6 6 0 2.74 13.22 68.09 o 7 6 0 48.77 39.40 81.54 o 8 6 0 21.73 67.16 49.02 o 9 6 0 129.26 84.85 57.57 o 10 6 0 6.27 -62.96 62.96 o 11 6 0 867.56 762.08 71.57 o 12 6 0 33.03 55.34 71.51 o 13 6 0 1231.89 1141.57 98.57 o 14 6 0 91.61 173.74 59.12 o 15 6 0 129.01 120.39 66.60 o 16 6 0 746.40 936.49 81.89 o 17 6 0 240.08 189.02 69.55 o 1 7 0 121.56 128.35 37.26 o 2 7 0 2.55 -31.92 31.92 o 3 7 0 134.98 108.67 40.61 o 4 7 0 193.47 142.12 59.04 o 5 7 0 305.04 369.98 60.24 o 6 7 0 247.48 350.34 62.39 o 7 7 0 9.14 6.39 50.56 o 8 7 0 47.61 9.83 53.73 o 9 7 0 66.29 -50.79 50.79 o 10 7 0 284.30 190.92 58.28 o 11 7 0 0.43 139.73 58.55 o 12 7 0 62.27 11.75 57.41 o 13 7 0 24.71 -34.23 58.37 o 14 7 0 10.58 2.95 106.15 o 15 7 0 31.23 146.10 62.96 o 16 7 0 349.38 509.35 107.66 o 0 8 0 34.20 45.45 54.03 o 1 8 0 92.91 111.00 61.38 o 2 8 0 37.25 63.03 51.54 o 3 8 0 101.91 80.89 55.96 o 4 8 0 7.29 -38.19 52.79 o 5 8 0 44.03 63.71 53.70 o 6 8 0 119.20 -28.97 73.93 o 7 8 0 288.22 273.83 109.17 o 8 8 0 68.26 27.15 61.54 o 9 8 0 18.06 -50.40 57.22 o 10 8 0 37.74 -51.88 59.08 o 11 8 0 5.70 -27.01 59.49 o 12 8 0 1.98 16.13 67.08 o 13 8 0 176.86 281.66 87.72 o 14 8 0 216.81 183.98 109.01 o 1 9 0 28.76 18.49 79.60 o 2 9 0 0.95 -10.62 61.86 o 3 9 0 253.05 178.01 74.11 o 4 9 0 2.01 -44.01 82.23 o 5 9 0 6.13 -86.18 86.18 o 6 9 0 620.96 665.80 82.88 o 7 9 0 127.61 247.54 122.34 o 8 9 0 49.96 -61.83 61.83 o 9 9 0 14.78 22.14 84.56 o 10 9 0 66.53 57.17 94.43 o 0 10 0 223.34 269.57 97.20 o 1 10 0 75.85 -2.03 83.10 o 2 10 0 32.24 20.85 82.74 o 3 10 0 117.27 294.77 100.26 o 4 10 0 20.61 -82.67 82.67 o 5 10 0 77.11 29.16 98.01 o -21 1 1 6.10 37.44 52.28 o -20 1 1 659.29 610.81 71.42 o -19 1 1 261.00 231.49 53.95 o -18 1 1 1686.65 1553.27 86.43 o -17 1 1 3.39 -9.20 40.91 o -16 1 1 457.27 574.87 77.67 o -15 1 1 2392.27 2198.44 81.72 o -14 1 1 795.47 928.16 185.15 o -13 1 1 1577.15 1480.77 67.34 o -12 1 1 32.87 32.10 41.21 o -11 1 1 33.07 124.72 43.67 o -10 1 1 1845.28 1989.10 49.41 o -9 1 1 703.25 674.73 38.83 o -8 1 1 5.65 18.47 25.21 o -7 1 1 369.64 442.65 32.76 o -6 1 1 2407.72 2224.82 68.25 o -5 1 1 49.31 43.27 24.71 o -4 1 1 463.75 434.52 23.46 o -3 1 1 412.79 450.47 18.64 o -2 1 1 963.33 992.07 59.17 o -1 1 1 8299.14 9199.31 97.09 o 0 1 1 49.87 48.25 21.96 o 1 1 1 2812.42 2277.64 246.72 o 2 1 1 260.68 326.64 39.14 o 3 1 1 1436.73 1366.23 46.96 o 4 1 1 7852.88 7862.79 71.33 o 5 1 1 5789.29 5633.81 202.82 o 6 1 1 347.35 277.67 30.75 o 7 1 1 32.61 10.31 25.93 o 8 1 1 63.03 79.30 29.51 o 9 1 1 17.78 26.19 31.23 o 10 1 1 33.92 -25.08 25.08 o 11 1 1 130.30 164.16 29.73 o 12 1 1 13.99 -16.33 25.45 o 13 1 1 44.15 69.40 38.28 o 14 1 1 590.39 618.10 57.22 o 15 1 1 200.89 243.52 80.83 o 16 1 1 2299.62 1991.85 123.12 o 17 1 1 7.15 -21.64 41.64 o 18 1 1 153.50 82.72 46.03 o 19 1 1 1060.54 909.65 101.08 o 20 1 1 3.44 -17.38 85.47 o 21 1 1 5.04 -49.63 49.63 o -21 2 1 496.18 657.36 73.59 o -20 2 1 24.27 -48.23 91.58 o -19 2 1 0.62 -36.98 59.96 o -18 2 1 19.79 -9.47 47.76 o -17 2 1 158.32 105.11 48.34 o -16 2 1 845.79 872.61 67.09 o -15 2 1 1232.87 1025.03 64.56 o -14 2 1 465.51 474.19 62.23 o -13 2 1 0.69 -0.01 28.64 o -12 2 1 5.29 36.50 29.49 o -11 2 1 761.65 738.42 66.75 o -10 2 1 154.56 121.17 29.70 o -9 2 1 396.60 409.48 33.16 o -8 2 1 1772.86 1829.13 48.63 o -7 2 1 576.25 571.96 37.02 o -6 2 1 269.27 290.74 20.64 o -5 2 1 98.44 146.72 23.50 o -4 2 1 2677.15 2454.71 157.86 o -3 2 1 864.33 784.69 41.98 o -2 2 1 2711.14 2171.41 152.81 o -1 2 1 661.67 634.23 24.97 o 0 2 1 3924.42 3565.54 144.46 o 1 2 1 36544.68 42441.40 2258.51 o 2 2 1 10680.94 9811.99 308.08 o 3 2 1 2860.37 2425.60 90.91 o 4 2 1 848.83 781.84 38.67 o 5 2 1 4968.25 4338.89 105.68 o 6 2 1 3987.76 3652.33 93.89 o 7 2 1 372.86 414.16 32.30 o 8 2 1 722.24 803.13 44.02 o 9 2 1 956.38 803.67 50.17 o 10 2 1 1783.39 1901.24 55.40 o 11 2 1 1.16 -27.59 27.59 o 12 2 1 104.89 148.45 32.07 o 13 2 1 60.10 18.33 31.21 o 14 2 1 496.11 477.29 55.69 o 15 2 1 145.62 100.89 44.17 o 16 2 1 107.49 117.86 47.41 o 17 2 1 0.03 12.46 42.50 o 18 2 1 31.08 20.97 46.61 o 19 2 1 17.02 36.88 45.68 o 20 2 1 132.74 191.65 59.18 o 21 2 1 144.92 134.67 55.88 o -21 3 1 84.01 36.28 53.91 o -20 3 1 145.29 34.72 52.46 o -19 3 1 97.82 142.45 57.44 o -18 3 1 200.39 134.58 51.11 o -17 3 1 5.57 58.03 48.42 o -16 3 1 686.14 666.22 77.78 o -15 3 1 778.35 780.23 63.50 o -14 3 1 68.17 54.43 38.99 o -13 3 1 1019.16 1066.06 50.77 o -12 3 1 856.96 903.07 47.10 o -11 3 1 178.88 187.14 28.54 o -10 3 1 1023.11 953.56 53.47 o -9 3 1 2563.58 2471.64 49.11 o -8 3 1 954.32 931.05 36.81 o -7 3 1 58.85 54.57 18.54 o -6 3 1 1007.84 895.85 70.97 o -5 3 1 76.19 76.59 19.59 o -4 3 1 327.60 418.63 36.13 o -3 3 1 10224.25 9687.10 428.37 o -2 3 1 187.93 235.57 19.53 o -1 3 1 2051.80 1959.49 60.80 o 0 3 1 421.73 594.59 37.44 o 1 3 1 27914.35 32274.46 1357.81 o 2 3 1 5648.95 5462.95 234.94 o 3 3 1 8.19 10.23 21.74 o 4 3 1 189.34 192.63 24.56 o 5 3 1 163.08 148.41 23.95 o 6 3 1 2222.04 2152.50 37.65 o 7 3 1 63.65 84.95 19.18 o 8 3 1 4.51 -21.62 21.62 o 9 3 1 19.40 35.88 35.32 o 10 3 1 5.53 -27.12 29.52 o 11 3 1 49.44 43.16 29.66 o 12 3 1 16.96 4.04 30.15 o 13 3 1 23.41 -26.36 31.59 o 14 3 1 145.12 118.74 38.25 o 15 3 1 466.07 431.11 67.48 o 16 3 1 936.40 798.32 65.38 o 17 3 1 108.54 148.75 52.18 o 18 3 1 266.92 368.95 135.44 o 19 3 1 275.79 196.30 57.70 o 20 3 1 5.31 -47.12 47.12 o -21 4 1 56.88 120.08 82.68 o -20 4 1 111.12 142.30 57.59 o -19 4 1 285.01 289.50 63.13 o -18 4 1 0.08 12.97 42.28 o -17 4 1 682.85 657.99 54.79 o -16 4 1 3.58 -20.44 33.52 o -15 4 1 53.28 71.94 31.24 o -14 4 1 36.21 68.61 31.81 o -13 4 1 447.37 451.59 37.10 o -12 4 1 522.85 604.95 40.70 o -11 4 1 16.59 -1.19 26.04 o -10 4 1 81.47 91.05 30.49 o -9 4 1 6.56 48.94 25.34 o -8 4 1 759.12 713.40 56.93 o -7 4 1 794.13 738.09 36.27 o -6 4 1 57.29 42.72 19.80 o -5 4 1 1856.76 1777.99 82.80 o -4 4 1 478.74 456.73 46.40 o -3 4 1 3218.20 2753.63 124.40 o -2 4 1 801.74 791.61 33.38 o -1 4 1 768.46 768.71 39.90 o 0 4 1 333.40 350.33 44.74 o 1 4 1 2767.70 2538.48 164.12 o 2 4 1 175.63 200.89 22.57 o 3 4 1 445.10 484.16 35.46 o 4 4 1 12.44 1.30 21.51 o 5 4 1 3493.53 3505.07 53.20 o 6 4 1 5111.08 4962.24 158.58 o 7 4 1 325.29 290.25 28.80 o 8 4 1 395.53 422.59 32.15 o 9 4 1 591.55 676.21 61.77 o 10 4 1 12.00 -26.21 26.21 o 11 4 1 579.93 642.11 40.62 o 12 4 1 130.74 125.46 31.35 o 13 4 1 497.90 632.21 42.45 o 14 4 1 81.46 88.10 33.46 o 15 4 1 543.28 613.60 55.05 o 16 4 1 9.19 39.00 48.48 o 17 4 1 219.62 238.17 55.80 o 18 4 1 869.10 813.68 66.67 o 19 4 1 0.16 -0.65 44.56 o 20 4 1 2.43 4.94 53.54 o -20 5 1 150.98 107.83 65.03 o -19 5 1 298.68 267.67 66.57 o -18 5 1 27.24 27.92 53.04 o -17 5 1 148.54 124.88 65.54 o -16 5 1 105.71 39.39 64.57 o -15 5 1 139.16 143.25 43.44 o -14 5 1 188.21 348.10 77.30 o -13 5 1 1.40 53.20 37.88 o -12 5 1 236.02 281.65 43.20 o -11 5 1 3.80 23.56 35.86 o -10 5 1 0.22 10.56 32.25 o -9 5 1 102.47 72.33 52.13 o -8 5 1 267.51 248.97 37.39 o -7 5 1 6.39 20.11 37.84 o -6 5 1 98.55 65.29 32.15 o -5 5 1 173.43 193.87 29.14 o -4 5 1 283.54 296.00 30.72 o -3 5 1 20.68 31.41 22.50 o -2 5 1 273.10 276.17 26.34 o -1 5 1 320.18 351.46 33.42 o 0 5 1 303.11 328.51 32.72 o 1 5 1 472.69 484.35 35.63 o 2 5 1 369.75 419.95 68.63 o 3 5 1 11187.77 10645.88 718.62 o 4 5 1 463.54 507.07 45.56 o 5 5 1 133.13 180.44 34.85 o 6 5 1 34.68 42.42 32.42 o 7 5 1 303.81 351.28 77.20 o 8 5 1 155.76 151.57 30.18 o 9 5 1 1334.75 1309.16 87.78 o 10 5 1 12.53 -28.73 28.73 o 11 5 1 3.91 22.81 31.30 o 12 5 1 24.08 13.20 35.68 o 13 5 1 7.16 -12.87 59.06 o 14 5 1 16.60 -18.60 38.86 o 15 5 1 83.77 133.90 47.23 o 16 5 1 3.51 26.22 42.38 o 17 5 1 398.23 319.19 61.71 o 18 5 1 419.53 380.86 118.51 o -18 6 1 19.61 74.10 101.30 o -17 6 1 0.00 89.42 79.49 o -16 6 1 17.09 -8.31 57.45 o -15 6 1 93.40 38.48 55.62 o -14 6 1 18.33 48.39 53.76 o -13 6 1 99.28 17.67 56.80 o -12 6 1 757.04 806.51 74.23 o -11 6 1 19.47 -8.04 48.04 o -10 6 1 255.76 194.98 76.43 o -9 6 1 157.93 160.37 54.49 o -8 6 1 12.97 -47.25 47.25 o -7 6 1 322.93 355.69 56.95 o -6 6 1 3294.10 3144.28 487.66 o -5 6 1 623.10 637.71 46.86 o -4 6 1 662.98 661.68 52.36 o -3 6 1 136.04 208.81 33.45 o -2 6 1 1.89 -30.49 60.07 o -1 6 1 634.13 630.18 45.30 o 0 6 1 0.34 -7.58 28.92 o 1 6 1 464.22 496.95 39.95 o 2 6 1 453.89 449.34 73.80 o 3 6 1 2193.09 1820.91 97.11 o 4 6 1 1747.69 1651.19 228.75 o 5 6 1 0.01 -46.02 46.02 o 6 6 1 571.06 588.87 66.83 o 7 6 1 96.79 23.34 66.00 o 8 6 1 52.05 -21.92 66.96 o 9 6 1 3.46 94.85 54.08 o 10 6 1 148.41 161.73 52.91 o 11 6 1 507.52 479.51 66.33 o 12 6 1 539.07 681.15 73.44 o 13 6 1 17.80 7.52 61.75 o 14 6 1 10.86 -38.54 57.95 o 15 6 1 7.62 34.43 78.15 o 16 6 1 1.35 -41.40 62.88 o 17 6 1 7.60 78.83 70.26 o -16 7 1 13.13 76.21 108.48 o -15 7 1 190.62 210.30 98.74 o -14 7 1 262.54 205.31 63.41 o -13 7 1 118.47 25.84 82.61 o -12 7 1 113.43 74.05 58.78 o -11 7 1 9.93 97.44 55.23 o -10 7 1 40.89 74.24 57.51 o -9 7 1 2.62 6.86 54.07 o -8 7 1 36.53 -2.34 51.15 o -7 7 1 19.55 -54.56 54.56 o -6 7 1 67.09 -39.86 47.52 o -5 7 1 481.27 436.36 63.52 o -4 7 1 93.87 45.39 40.10 o -3 7 1 77.84 54.96 35.85 o -2 7 1 5.69 -30.63 32.76 o -1 7 1 184.62 243.60 42.60 o 0 7 1 835.14 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