#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/48/2214892.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_2214892_Fobs loop_ _publ_author_name 'Gao, Meng' 'Sun, Jing-Jing' _publ_section_title ; 8b,8c-Diphenyl-2,6-dioxa-3a,4a,7a,8a-tetraazaperhydrocyclopenta[def]fluorene-4,8-dione ; _journal_coeditor_code WN2157 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3480 _journal_volume 63 _journal_year 2007 _space_group_IT_number 9 _symmetry_space_group_name_Hall 'C -2yc' _symmetry_space_group_name_H-M 'C 1 c 1' _cell_angle_alpha 90.000 _cell_angle_beta 91.695 _cell_angle_gamma 90.000 _cell_length_a 14.5579 _cell_length_b 14.8705 _cell_length_c 16.7114 _exptl_crystal_F_000 1584.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file wn2157Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 050513cm in Cc' _shelx_refln_list_code 4 _shelx_f_calc_maximum 326.77 _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' 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 106779.73 104776.07 1649.33 o 4 0 0 28544.21 28253.80 545.36 o 6 0 0 4606.70 4646.29 151.39 o 8 0 0 484.20 460.87 43.11 o 10 0 0 712.19 702.96 58.79 o 12 0 0 100.06 56.69 36.19 o 14 0 0 74.17 34.84 38.61 o 16 0 0 172.42 181.54 62.31 o 1 1 0 6398.98 6214.05 216.12 o 3 1 0 54468.59 54229.09 569.82 o 7 1 0 46.74 53.46 12.34 o 9 1 0 198.41 169.30 26.76 o 11 1 0 981.72 745.85 120.90 o 13 1 0 112.41 89.04 27.72 o 15 1 0 126.71 92.74 37.50 o 17 1 0 12.65 21.42 49.20 o 0 2 0 59948.45 60148.44 808.22 o 2 2 0 1416.41 1443.44 31.89 o 4 2 0 546.65 475.75 114.82 o 6 2 0 3461.66 3473.87 61.62 o 8 2 0 1586.99 1590.49 46.66 o 10 2 0 251.56 279.48 29.89 o 12 2 0 19.54 84.27 30.20 o 14 2 0 132.00 90.49 40.86 o 16 2 0 132.23 113.55 54.75 o 1 3 0 90509.24 66449.30 12732.52 o 3 3 0 2080.62 1995.62 66.69 o 5 3 0 13125.90 13762.29 171.65 o 7 3 0 979.80 1048.70 38.88 o 9 3 0 997.99 983.60 45.38 o 11 3 0 248.45 290.64 37.87 o 13 3 0 41.34 33.62 38.30 o 15 3 0 143.28 176.11 60.93 o 17 3 0 118.27 136.20 61.57 o 0 4 0 16310.52 15832.00 424.59 o 2 4 0 1737.56 1692.87 59.51 o 4 4 0 26125.32 26997.74 584.76 o 6 4 0 14661.00 15803.10 161.98 o 8 4 0 328.01 379.31 30.70 o 10 4 0 1899.49 1900.36 61.97 o 12 4 0 656.46 762.16 77.42 o 14 4 0 120.60 136.94 56.65 o 16 4 0 188.92 173.41 63.15 o 1 5 0 17834.06 17585.58 349.68 o 3 5 0 7518.67 7670.71 226.48 o 5 5 0 1665.14 1600.46 69.16 o 7 5 0 2004.89 2032.25 95.12 o 9 5 0 806.98 650.20 120.26 o 11 5 0 184.06 189.73 45.90 o 13 5 0 878.05 965.39 111.81 o 15 5 0 93.16 123.07 59.07 o 0 6 0 398.93 421.17 33.63 o 2 6 0 410.13 405.52 64.90 o 4 6 0 6802.29 7244.21 294.45 o 6 6 0 2840.80 2901.19 99.94 o 8 6 0 138.42 180.31 31.64 o 10 6 0 1213.50 746.51 331.67 o 12 6 0 141.26 159.21 45.32 o 14 6 0 189.61 227.63 64.06 o 16 6 0 58.39 74.23 55.43 o 1 7 0 1181.15 1063.68 36.58 o 3 7 0 4159.77 4247.00 130.45 o 5 7 0 14144.76 14873.73 222.80 o 7 7 0 1964.60 2026.55 92.45 o 9 7 0 1388.70 1414.20 89.06 o 11 7 0 21.70 -3.15 25.91 o 13 7 0 909.80 947.99 117.10 o 15 7 0 4.17 27.76 43.96 o 0 8 0 304.05 303.51 38.90 o 2 8 0 89.08 93.82 16.97 o 4 8 0 652.64 688.88 45.17 o 6 8 0 186.40 172.77 39.38 o 8 8 0 649.34 606.71 68.65 o 10 8 0 2169.79 2099.21 111.05 o 12 8 0 1089.43 1103.89 101.71 o 14 8 0 116.31 56.77 48.67 o 1 9 0 1295.50 1335.39 46.48 o 3 9 0 458.93 403.62 62.12 o 5 9 0 2325.73 2294.17 99.57 o 7 9 0 222.17 266.41 49.66 o 9 9 0 631.51 655.38 77.52 o 11 9 0 584.54 559.74 78.05 o 13 9 0 34.66 26.98 46.97 o 0 10 0 748.44 737.35 61.18 o 2 10 0 398.96 419.39 40.06 o 4 10 0 287.34 322.34 44.43 o 6 10 0 120.22 168.47 42.52 o 8 10 0 71.63 73.37 37.46 o 10 10 0 171.99 210.34 52.74 o 12 10 0 86.42 127.92 49.09 o 14 10 0 6.08 -1.43 52.73 o 1 11 0 6430.66 6294.47 131.81 o 3 11 0 754.39 811.30 64.30 o 5 11 0 134.63 103.60 39.24 o 7 11 0 153.74 139.06 43.39 o 9 11 0 75.91 87.27 40.08 o 11 11 0 73.10 71.29 44.91 o 13 11 0 21.48 2.07 43.44 o 0 12 0 6615.89 6163.95 259.09 o 2 12 0 955.33 927.71 89.97 o 4 12 0 72.51 47.75 26.95 o 6 12 0 431.58 450.89 68.70 o 8 12 0 23.97 9.43 35.61 o 10 12 0 157.71 190.11 56.57 o 12 12 0 164.44 190.40 60.29 o 1 13 0 464.74 417.41 69.95 o 3 13 0 112.56 118.81 40.35 o 5 13 0 573.15 572.35 66.77 o 7 13 0 1029.61 988.44 100.23 o 9 13 0 113.44 139.11 52.46 o 11 13 0 10.15 51.36 48.47 o 0 14 0 2197.64 1819.34 243.46 o 2 14 0 524.11 470.44 80.70 o 4 14 0 135.23 98.14 52.33 o 6 14 0 36.24 59.03 35.42 o 8 14 0 33.03 24.88 36.97 o 10 14 0 14.08 26.93 44.76 o 1 15 0 92.19 123.03 65.92 o 3 15 0 97.06 69.38 65.20 o 5 15 0 28.89 4.45 44.58 o 7 15 0 50.30 53.42 40.80 o 9 15 0 17.03 26.83 42.52 o 0 16 0 257.25 137.91 102.24 o 2 16 0 171.47 149.29 75.02 o 4 16 0 21.62 45.55 63.44 o 6 16 0 79.49 121.05 59.34 o 1 17 0 79.63 161.20 79.59 o 3 17 0 23.00 15.09 72.39 o -17 1 1 5.66 16.93 50.03 o -15 1 1 21.60 8.65 34.43 o -13 1 1 306.93 272.69 42.38 o -11 1 1 1444.05 1354.52 64.63 o -9 1 1 122.43 132.33 20.52 o -7 1 1 8.70 17.46 10.70 o -5 1 1 22.43 24.76 9.13 o -3 1 1 1954.83 1909.61 31.78 o -1 1 1 8127.50 8321.15 144.01 o 1 1 1 15644.61 15598.17 237.67 o 3 1 1 1642.43 1597.54 46.61 o 5 1 1 343.70 313.21 27.05 o 7 1 1 5.09 9.00 10.92 o 9 1 1 106.23 120.32 20.55 o 11 1 1 250.08 233.94 29.83 o 13 1 1 12.02 11.82 22.29 o 15 1 1 64.64 38.98 41.62 o 17 1 1 17.71 -25.12 55.84 o -16 2 1 18.18 54.20 49.30 o -14 2 1 82.42 31.39 32.44 o -12 2 1 704.20 470.90 123.85 o -10 2 1 467.04 437.28 47.20 o -8 2 1 9.52 5.69 12.49 o -6 2 1 353.07 376.27 26.20 o -4 2 1 910.00 864.43 33.23 o -2 2 1 926.83 612.98 144.71 o 0 2 1 13613.14 10596.50 1525.78 o 2 2 1 2698.69 2779.27 46.81 o 4 2 1 714.62 700.74 24.79 o 6 2 1 564.99 426.66 71.51 o 8 2 1 13.42 15.02 13.11 o 10 2 1 374.52 355.68 33.17 o 12 2 1 205.42 216.47 35.69 o 14 2 1 14.92 4.51 37.18 o 16 2 1 1.66 11.98 44.97 o -17 3 1 27.43 9.30 52.27 o -15 3 1 70.14 61.75 50.11 o -13 3 1 69.11 54.23 35.55 o -11 3 1 11.24 15.02 19.18 o -9 3 1 181.94 191.47 25.13 o -7 3 1 457.41 467.73 29.78 o -5 3 1 622.86 674.34 34.97 o -3 3 1 2894.92 2943.69 50.24 o -1 3 1 1480.79 1465.94 41.63 o 1 3 1 1019.85 905.17 131.02 o 3 3 1 4777.86 4727.35 67.64 o 5 3 1 579.63 598.34 29.16 o 7 3 1 1031.49 776.57 109.92 o 9 3 1 558.21 586.88 39.46 o 11 3 1 192.08 213.08 30.90 o 13 3 1 304.69 280.59 64.78 o 15 3 1 173.16 254.81 66.49 o 17 3 1 0.54 20.61 49.01 o -16 4 1 10.85 48.12 48.39 o -14 4 1 58.73 63.57 45.19 o -12 4 1 33.27 46.12 31.48 o -10 4 1 207.88 169.76 29.49 o -8 4 1 232.19 266.79 26.93 o -6 4 1 2141.41 1928.87 263.14 o -4 4 1 7846.61 7810.20 117.47 o -2 4 1 118.44 112.45 12.43 o 0 4 1 11288.43 10868.39 137.69 o 2 4 1 56.55 58.20 10.47 o 4 4 1 4143.70 4194.59 79.90 o 6 4 1 60.33 73.23 16.77 o 8 4 1 17.46 4.82 13.83 o 10 4 1 15.70 24.06 17.26 o 12 4 1 562.13 605.11 68.21 o 14 4 1 365.91 340.76 74.11 o 16 4 1 4.75 14.03 46.21 o -15 5 1 6.59 -30.40 41.81 o -13 5 1 80.25 149.55 52.48 o -11 5 1 6.47 10.35 27.17 o -9 5 1 16.43 39.01 18.64 o -7 5 1 4245.24 3226.73 665.56 o -5 5 1 7911.33 8172.27 168.75 o -3 5 1 181.37 174.73 23.53 o -1 5 1 986.44 965.80 28.23 o 1 5 1 1243.37 1208.27 32.34 o 3 5 1 469.13 469.46 40.56 o 5 5 1 4217.30 4319.13 76.21 o 7 5 1 1055.91 1073.61 43.35 o 9 5 1 332.73 353.47 36.80 o 11 5 1 1.99 1.16 23.72 o 13 5 1 98.48 60.56 40.82 o 15 5 1 27.35 45.81 48.10 o -16 6 1 1.38 25.23 50.91 o -14 6 1 62.19 42.62 45.71 o -12 6 1 60.57 70.91 44.41 o -10 6 1 30.59 31.81 28.47 o -8 6 1 284.24 261.25 44.60 o -6 6 1 5990.87 6370.28 185.95 o -4 6 1 2251.07 2306.90 81.12 o -2 6 1 2731.29 2469.37 219.65 o 0 6 1 2618.45 2660.99 51.98 o 2 6 1 2635.20 2493.06 243.06 o 4 6 1 1628.33 1587.90 69.32 o 6 6 1 2249.44 2376.24 77.28 o 8 6 1 120.11 141.99 37.00 o 10 6 1 144.94 112.22 32.62 o 12 6 1 164.10 137.28 46.37 o 14 6 1 4.40 35.10 45.36 o 16 6 1 5.94 2.85 49.95 o -15 7 1 36.95 53.97 53.05 o -13 7 1 301.56 233.01 68.11 o -11 7 1 231.04 194.59 47.14 o -9 7 1 28.54 54.23 31.03 o -7 7 1 104.27 116.67 32.83 o -5 7 1 1785.10 1832.74 80.91 o -3 7 1 508.47 504.05 38.81 o -1 7 1 2599.69 2655.02 55.73 o 1 7 1 1780.04 1862.83 59.17 o 3 7 1 699.95 697.48 29.16 o 5 7 1 516.32 571.98 56.54 o 7 7 1 207.60 235.76 43.70 o 9 7 1 747.68 716.79 74.55 o 11 7 1 74.42 110.67 37.97 o 13 7 1 285.72 157.42 101.44 o 15 7 1 24.22 93.74 55.21 o -14 8 1 4.03 16.33 46.34 o -12 8 1 147.82 163.31 48.04 o -10 8 1 139.92 104.49 40.81 o -8 8 1 78.03 56.20 30.72 o -6 8 1 1961.21 1945.72 90.30 o -4 8 1 415.75 410.53 40.30 o -2 8 1 786.46 787.98 34.75 o 0 8 1 2809.93 2823.90 61.72 o 2 8 1 136.46 141.87 19.23 o 4 8 1 319.54 337.75 33.08 o 6 8 1 726.91 845.22 72.23 o 8 8 1 67.28 35.15 30.09 o 10 8 1 27.19 47.78 34.99 o 12 8 1 27.69 44.51 37.78 o 14 8 1 12.38 6.22 46.45 o -13 9 1 11.08 11.79 45.08 o -11 9 1 8.85 13.69 34.33 o -9 9 1 537.02 485.58 67.84 o -7 9 1 583.32 586.19 66.99 o -5 9 1 566.62 666.15 65.39 o -3 9 1 310.16 242.52 35.67 o -1 9 1 170.00 187.95 25.62 o 1 9 1 22.45 33.53 15.75 o 3 9 1 37.78 42.05 18.42 o 5 9 1 807.83 849.14 74.13 o 7 9 1 919.64 938.90 82.37 o 9 9 1 125.48 95.79 40.36 o 11 9 1 32.02 10.18 36.87 o 13 9 1 3.36 16.74 40.14 o -14 10 1 2.47 52.79 61.33 o -12 10 1 114.56 121.37 50.58 o -10 10 1 57.47 77.12 39.31 o -8 10 1 856.05 836.42 83.86 o -6 10 1 125.08 157.95 40.37 o -4 10 1 70.91 84.27 30.60 o -2 10 1 81.81 100.99 27.61 o 0 10 1 2118.50 2056.85 60.74 o 2 10 1 27.01 37.35 19.75 o 4 10 1 281.31 272.95 42.01 o 6 10 1 225.22 238.13 47.56 o 8 10 1 1152.21 1082.32 94.39 o 10 10 1 202.14 182.55 52.51 o 12 10 1 127.64 180.96 55.89 o 14 10 1 5.35 14.44 50.23 o -13 11 1 28.25 79.84 58.37 o -11 11 1 5.05 24.60 36.43 o -9 11 1 239.52 309.62 60.92 o -7 11 1 1440.73 1294.95 99.97 o -5 11 1 1163.95 1052.84 84.93 o -3 11 1 127.24 130.17 36.62 o -1 11 1 798.88 766.63 56.54 o 1 11 1 253.73 244.08 34.71 o 3 11 1 57.51 60.01 27.08 o 5 11 1 109.22 84.78 32.90 o 7 11 1 346.61 363.39 62.08 o 9 11 1 83.65 93.32 45.04 o 11 11 1 7.48 31.41 42.25 o 13 11 1 4.19 31.62 46.08 o -12 12 1 91.32 88.56 50.57 o -10 12 1 74.60 115.56 50.83 o -8 12 1 485.93 566.38 77.24 o -6 12 1 2294.91 2399.34 120.00 o -4 12 1 2087.68 1471.82 524.50 o -2 12 1 102.71 126.28 37.05 o 0 12 1 438.16 441.72 55.84 o 2 12 1 96.33 84.72 30.42 o 4 12 1 109.43 99.00 30.85 o 6 12 1 100.83 174.42 44.14 o 8 12 1 394.60 402.67 69.54 o 10 12 1 7.81 6.08 39.58 o 12 12 1 153.27 149.89 59.12 o -11 13 1 27.09 11.82 44.22 o -9 13 1 38.47 63.25 42.36 o -7 13 1 96.56 158.50 51.76 o -5 13 1 918.16 965.73 90.67 o -3 13 1 179.79 187.65 47.22 o -1 13 1 636.15 572.69 103.94 o 1 13 1 189.69 204.06 56.47 o 3 13 1 92.74 66.23 32.26 o 5 13 1 28.26 13.44 30.00 o 7 13 1 125.21 116.75 42.62 o 9 13 1 58.16 66.49 44.21 o 11 13 1 22.56 52.32 48.78 o -10 14 1 7.78 8.56 44.34 o -8 14 1 23.82 72.64 47.57 o -6 14 1 161.60 239.19 59.82 o -4 14 1 73.93 74.61 46.42 o -2 14 1 158.97 151.73 76.86 o 0 14 1 616.68 707.06 120.87 o 2 14 1 85.58 94.41 51.29 o 4 14 1 166.43 147.10 48.31 o 6 14 1 103.30 137.02 45.05 o 8 14 1 55.04 45.20 37.05 o 10 14 1 49.93 46.53 50.70 o -9 15 1 5.14 21.68 48.10 o -7 15 1 132.73 114.54 53.04 o -5 15 1 195.07 178.40 63.03 o -3 15 1 26.15 83.05 63.78 o -1 15 1 205.69 160.22 74.09 o 1 15 1 256.98 244.35 117.50 o 3 15 1 10.63 -16.38 39.61 o 5 15 1 11.62 46.49 40.32 o 7 15 1 8.40 20.69 39.40 o 9 15 1 9.18 22.07 40.80 o -6 16 1 15.01 4.42 51.73 o -4 16 1 101.56 75.30 72.67 o -2 16 1 17.47 52.89 61.01 o 0 16 1 220.02 241.96 85.36 o 2 16 1 29.91 38.80 65.46 o 4 16 1 42.93 39.41 57.53 o 6 16 1 1.25 32.55 45.09 o -3 17 1 0.79 37.22 61.83 o -1 17 1 40.85 42.59 72.35 o 1 17 1 4.82 50.05 76.68 o 3 17 1 6.03 -34.98 65.58 o -16 0 2 385.47 547.11 114.72 o -14 0 2 85.36 90.90 45.65 o -12 0 2 6380.24 5585.28 234.65 o -10 0 2 2565.48 2440.27 125.03 o -8 0 2 702.33 770.57 47.99 o -6 0 2 807.57 806.65 38.71 o -4 0 2 24094.76 23468.07 573.44 o -2 0 2 31478.39 31608.71 707.95 o 0 0 2 7539.72 7183.77 112.21 o 2 0 2 15204.96 15145.17 194.31 o 4 0 2 1500.21 1026.52 300.00 o 6 0 2 13657.60 6331.64 4361.46 o 8 0 2 2443.90 1859.22 574.57 o 10 0 2 3782.61 3591.87 130.68 o 12 0 2 368.11 377.77 53.63 o 14 0 2 731.06 640.63 139.13 o 16 0 2 36.50 56.40 61.57 o -17 1 2 223.99 255.54 74.78 o -15 1 2 1195.63 1086.95 101.96 o -13 1 2 1093.14 1213.43 77.83 o -11 1 2 2147.51 1880.70 75.43 o -9 1 2 2140.56 2183.75 54.80 o -7 1 2 2800.63 2878.18 53.64 o -5 1 2 7254.08 7529.51 161.69 o -3 1 2 24978.68 24733.82 323.50 o -1 1 2 27806.99 28695.04 604.32 o 1 1 2 47842.81 46849.87 667.91 o 3 1 2 21812.82 21217.87 109.92 o 5 1 2 2644.53 2481.65 50.63 o 7 1 2 1756.24 1627.03 182.33 o 9 1 2 911.60 915.25 42.25 o 11 1 2 265.98 271.57 31.88 o 13 1 2 856.54 875.43 65.98 o 15 1 2 73.53 115.93 46.09 o 17 1 2 114.34 169.32 75.99 o -16 2 2 72.73 113.98 57.03 o -14 2 2 15.91 27.31 33.26 o -12 2 2 200.72 231.84 42.15 o -10 2 2 156.89 128.18 26.02 o -8 2 2 941.72 965.81 72.92 o -6 2 2 1602.64 1613.43 43.07 o -4 2 2 10144.80 10553.72 241.77 o -2 2 2 2735.24 2676.69 44.15 o 0 2 2 2068.67 1019.46 661.25 o 2 2 2 3949.00 3871.60 83.20 o 4 2 2 13781.79 14128.71 107.57 o 6 2 2 3429.50 3657.35 66.55 o 8 2 2 1598.10 1509.18 168.16 o 10 2 2 225.73 243.82 29.18 o 12 2 2 26.84 29.59 22.70 o 14 2 2 422.53 577.66 87.98 o 16 2 2 157.58 232.48 67.90 o -17 3 2 8.44 -49.45 44.38 o -15 3 2 21.12 51.52 48.16 o -13 3 2 180.15 195.17 47.37 o -11 3 2 172.75 202.07 37.58 o -9 3 2 501.14 514.94 41.13 o -7 3 2 4250.48 4328.02 125.10 o -5 3 2 75.61 102.04 36.50 o -3 3 2 31760.58 22709.81 6341.29 o -1 3 2 6098.09 6718.24 114.38 o 1 3 2 6226.67 6498.88 148.33 o 3 3 2 20904.54 20906.79 337.16 o 5 3 2 82.97 82.09 15.07 o 7 3 2 2012.62 2026.33 53.79 o 9 3 2 562.76 547.18 36.61 o 11 3 2 34.51 41.75 21.26 o 13 3 2 115.76 129.78 42.24 o 15 3 2 103.80 103.93 51.22 o -16 4 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