#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:24:03 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181016 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/96/2209660.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_2209660_Fobs loop_ _publ_author_name 'Chen, Yun-Feng' 'Wang, Yu-Zhou' 'Guo, Hui-Zhen' 'Li, Yi-Tao' _publ_section_title ; Diethyl 7,12-dihydro-8-iodo-6,13-dioxo-cis-7H,11H-2,4-dioxa-5a,6a,12a,13a-tetraazabenz[f]cycloocta[cd]azulene-13b,13c-dicarboxylate ; _journal_coeditor_code SJ2083 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2738 _journal_page_last o2740 _journal_volume 62 _journal_year 2006 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 99.300 _cell_angle_beta 97.076 _cell_angle_gamma 108.921 _cell_length_a 8.2832 _cell_length_b 9.7080 _cell_length_c 14.8723 _exptl_crystal_F_000 572.00 _reflns_d_resolution_high 0.8408 _cod_data_source_file sj2083Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 050912am in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 180.23 _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' 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 0 186.40 222.76 7.48 o 2 0 0 7602.48 7300.94 137.40 o 3 0 0 4861.01 4630.73 89.26 o 4 0 0 761.73 629.28 16.33 o 5 0 0 1834.57 1595.95 53.73 o 6 0 0 412.32 348.71 21.17 o 7 0 0 354.20 374.81 23.90 o 8 0 0 49.04 67.63 14.75 o 9 0 0 157.31 182.04 21.70 o -8 1 0 393.29 425.12 26.86 o -7 1 0 249.59 278.65 20.32 o -6 1 0 935.35 913.60 24.50 o -5 1 0 1042.63 934.37 23.53 o -4 1 0 3404.27 3140.98 88.03 o -2 1 0 707.60 678.40 21.38 o 0 1 0 11106.25 12241.88 230.29 o 1 1 0 5805.04 5361.40 146.31 o 2 1 0 4158.07 3942.40 110.59 o 3 1 0 105.93 67.05 9.31 o 4 1 0 4064.89 3696.69 73.47 o 5 1 0 2.35 2.68 6.71 o 6 1 0 1262.42 1285.93 49.87 o 7 1 0 7.27 31.05 11.99 o 8 1 0 258.26 275.80 23.57 o -8 2 0 57.76 66.08 14.75 o -7 2 0 517.68 505.57 17.97 o -6 2 0 391.08 263.24 15.24 o -5 2 0 2043.06 1845.29 57.35 o -4 2 0 775.32 696.17 25.73 o -3 2 0 5292.33 5431.38 146.60 o -2 2 0 14925.16 15592.62 283.72 o -1 2 0 20.40 36.58 3.23 o 0 2 0 8151.63 8484.19 187.95 o 1 2 0 7647.77 7342.76 200.90 o 2 2 0 2112.15 1776.08 55.31 o 3 2 0 63.85 25.40 6.58 o 4 2 0 1.43 20.00 7.60 o 5 2 0 1129.61 1063.53 42.80 o 6 2 0 20.07 15.77 11.38 o 7 2 0 545.64 552.13 31.46 o 8 2 0 24.21 56.13 15.44 o -8 3 0 1038.24 1255.89 50.80 o -7 3 0 42.45 27.60 9.55 o -6 3 0 1015.18 934.49 36.54 o -5 3 0 989.18 1000.78 36.09 o -4 3 0 1513.34 1531.00 48.65 o -3 3 0 2955.24 3075.01 98.19 o -2 3 0 421.54 404.95 21.05 o -1 3 0 9207.74 9732.41 183.73 o 0 3 0 305.33 211.46 7.22 o 1 3 0 909.09 784.14 18.14 o 2 3 0 118.65 91.85 9.88 o 3 3 0 1109.22 1058.13 40.64 o 4 3 0 474.37 381.96 22.96 o 5 3 0 218.27 204.92 19.02 o 6 3 0 149.96 190.74 20.57 o 7 3 0 29.22 44.18 13.29 o -8 4 0 65.14 87.77 10.24 o -7 4 0 960.19 962.91 27.16 o -6 4 0 360.56 335.72 13.69 o -5 4 0 644.30 571.45 16.80 o -4 4 0 3308.42 3438.88 78.30 o -3 4 0 3106.55 2278.18 68.56 o -2 4 0 10107.00 11278.17 213.75 o -1 4 0 1498.03 1445.11 32.05 o 0 4 0 6047.96 6447.10 124.37 o 1 4 0 1182.88 974.83 22.79 o 2 4 0 2152.76 2043.10 67.26 o 3 4 0 1529.08 1126.08 44.38 o 4 4 0 476.50 508.80 28.17 o 5 4 0 1464.76 1408.99 56.82 o 6 4 0 21.65 37.31 12.60 o 7 4 0 556.41 596.02 37.35 o -9 5 0 2.15 0.00 10.61 o -8 5 0 207.26 184.31 19.39 o -7 5 0 380.35 410.45 25.28 o -6 5 0 265.94 214.76 17.64 o -5 5 0 859.31 749.45 31.82 o -4 5 0 42.32 33.49 8.21 o -3 5 0 1736.97 1752.80 39.63 o -2 5 0 418.60 452.55 14.65 o -1 5 0 2423.21 2233.67 48.01 o 0 5 0 388.74 331.55 13.59 o 1 5 0 494.83 492.10 19.94 o 2 5 0 2076.91 1888.29 65.92 o 3 5 0 18.75 11.66 9.23 o 4 5 0 1230.72 1134.09 49.06 o 5 5 0 36.29 68.24 14.88 o 6 5 0 294.60 322.25 27.35 o -9 6 0 127.89 148.18 19.79 o -8 6 0 29.50 27.11 13.57 o -7 6 0 68.14 59.22 13.94 o -6 6 0 35.95 46.94 11.79 o -4 6 0 757.83 700.04 83.03 o -3 6 0 554.95 587.95 18.68 o -2 6 0 2600.86 2532.12 55.12 o -1 6 0 644.10 665.67 19.98 o 0 6 0 390.75 431.45 14.52 o 1 6 0 1043.07 877.72 38.12 o 2 6 0 676.19 646.83 33.20 o 3 6 0 531.03 508.36 30.56 o 4 6 0 0.22 3.41 11.01 o 5 6 0 192.44 252.92 25.93 o -9 7 0 7.37 5.24 13.53 o -8 7 0 222.23 198.74 22.76 o -7 7 0 2.49 18.53 10.93 o -6 7 0 228.95 203.13 19.18 o -5 7 0 422.40 377.87 48.57 o -4 7 0 59.20 66.89 8.07 o -3 7 0 2055.88 2004.76 77.65 o -2 7 0 386.69 407.84 43.57 o -1 7 0 1830.65 2005.64 46.66 o 0 7 0 277.31 231.66 19.67 o 1 7 0 228.46 240.16 20.04 o 2 7 0 573.10 532.29 31.09 o 3 7 0 0.09 11.79 10.81 o 4 7 0 386.51 403.66 30.44 o 5 7 0 22.75 37.76 18.65 o -8 8 0 19.07 27.43 14.47 o -7 8 0 161.02 174.52 20.44 o -6 8 0 656.58 695.19 35.81 o -5 8 0 892.12 794.49 26.15 o -4 8 0 2089.55 2113.65 92.91 o -3 8 0 9.57 4.28 5.80 o -2 8 0 1553.83 1504.76 58.83 o -1 8 0 599.77 548.46 19.64 o 0 8 0 797.52 909.58 42.47 o 1 8 0 592.49 509.54 31.62 o 2 8 0 17.29 33.61 12.76 o 3 8 0 404.58 399.60 30.93 o 4 8 0 3.65 21.30 16.18 o -8 9 0 158.17 138.31 22.03 o -7 9 0 15.40 0.00 13.21 o -6 9 0 37.12 50.88 12.64 o -5 9 0 706.36 698.35 25.63 o -4 9 0 213.55 215.28 19.79 o -3 9 0 875.64 880.39 28.55 o -2 9 0 589.11 560.05 21.51 o -1 9 0 63.00 79.86 15.89 o 0 9 0 797.97 787.81 41.78 o 1 9 0 17.53 24.59 13.09 o 2 9 0 207.56 213.09 25.04 o -7 10 0 167.31 150.82 24.34 o -6 10 0 155.82 156.80 21.54 o -5 10 0 4.51 23.96 11.50 o -4 10 0 393.47 471.58 21.71 o -3 10 0 203.60 198.31 24.00 o -2 10 0 212.86 228.05 22.64 o -1 10 0 104.28 117.21 18.94 o 0 10 0 69.24 81.89 17.96 o 1 10 0 76.75 76.98 17.19 o -5 11 0 235.48 275.97 18.17 o -4 11 0 6.34 9.52 8.73 o -3 11 0 107.61 122.05 19.22 o -2 11 0 51.05 55.84 16.42 o -1 11 0 43.71 78.93 17.52 o 1 -11 1 118.71 158.59 22.07 o 2 -11 1 1.18 18.61 11.91 o 3 -11 1 241.59 249.75 25.36 o 4 -11 1 0.07 0.00 7.65 o 5 -11 1 71.12 78.85 19.35 o -1 -10 1 190.07 207.28 24.83 o 0 -10 1 47.36 87.63 17.23 o 1 -10 1 0.86 0.89 9.79 o 2 -10 1 186.65 198.42 22.15 o 3 -10 1 27.48 21.08 8.90 o 4 -10 1 386.14 349.82 28.37 o 5 -10 1 51.74 42.43 14.27 o 6 -10 1 130.27 124.41 19.83 o 7 -10 1 217.20 193.50 25.56 o -3 -9 1 32.21 15.65 12.92 o -2 -9 1 221.70 236.34 25.40 o -1 -9 1 506.29 509.13 32.88 o 0 -9 1 540.21 471.33 31.54 o 1 -9 1 40.90 45.32 11.83 o 2 -9 1 13.60 11.13 7.23 o 3 -9 1 40.97 50.55 15.00 o 4 -9 1 84.91 91.17 10.97 o 5 -9 1 322.04 315.30 24.22 o 6 -9 1 6.85 18.21 12.15 o 7 -9 1 24.16 25.32 14.59 o 8 -9 1 192.85 202.48 24.79 o -4 -8 1 24.79 40.64 17.39 o -3 -8 1 298.95 270.39 24.18 o -2 -8 1 144.10 178.95 20.89 o -1 -8 1 6.31 12.52 9.55 o 0 -8 1 561.03 615.57 33.49 o 1 -8 1 301.25 277.73 13.81 o 2 -8 1 685.31 706.78 23.22 o 3 -8 1 18.49 50.41 8.00 o 4 -8 1 2618.16 2630.50 60.83 o 5 -8 1 115.22 121.24 16.66 o 6 -8 1 554.57 530.02 30.73 o 7 -8 1 512.64 479.01 30.08 o 8 -8 1 16.45 36.58 14.39 o -5 -7 1 37.33 35.36 17.31 o -4 -7 1 664.72 663.61 38.89 o -3 -7 1 23.86 26.46 12.48 o -2 -7 1 386.95 377.16 25.93 o -1 -7 1 1506.98 1435.33 56.05 o 0 -7 1 411.71 382.07 14.85 o 1 -7 1 2100.37 1934.20 45.14 o 2 -7 1 0.32 1.60 4.11 o 3 -7 1 742.12 714.17 33.12 o 5 -7 1 544.09 585.35 20.93 o 6 -7 1 1063.19 973.31 42.02 o 7 -7 1 12.39 14.96 11.58 o 8 -7 1 721.28 650.00 36.09 o 9 -7 1 0.15 21.83 13.41 o -6 -6 1 28.05 43.81 18.41 o -5 -6 1 329.21 347.45 27.39 o -4 -6 1 237.42 259.75 23.86 o -3 -6 1 512.61 511.93 30.64 o -2 -6 1 1079.37 1031.71 43.98 o -1 -6 1 625.13 623.90 30.36 o 0 -6 1 781.17 700.87 20.07 o 1 -6 1 65.46 77.81 6.82 o 2 -6 1 2567.03 2462.98 53.64 o 3 -6 1 536.78 488.19 36.68 o 4 -6 1 1997.66 1765.81 43.53 o 5 -6 1 1797.09 1670.81 58.24 o 6 -6 1 256.17 272.18 20.28 o 7 -6 1 797.36 680.36 34.30 o 8 -6 1 259.42 263.32 22.80 o 9 -6 1 334.02 327.17 26.38 o -6 -5 1 347.78 422.97 30.44 o -5 -5 1 0.21 5.45 10.08 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461.78 26.62 o -4 -3 1 2530.15 2258.38 74.54 o -3 -3 1 2361.06 2172.18 69.99 o -2 -3 1 382.66 356.64 18.53 o -1 -3 1 8896.62 8988.57 170.25 o 0 -3 1 2206.27 2056.05 51.39 o 1 -3 1 8848.45 9309.30 170.56 o 2 -3 1 1174.45 1039.25 18.43 o 3 -3 1 1967.13 1735.19 35.77 o 4 -3 1 1235.52 1062.68 24.99 o 5 -3 1 64.90 40.69 5.28 o 6 -3 1 2756.06 2664.22 56.85 o 7 -3 1 18.22 14.73 5.94 o 8 -3 1 586.77 562.65 30.48 o 9 -3 1 47.42 83.40 17.64 o -8 -2 1 13.05 34.63 14.35 o -7 -2 1 771.08 752.50 38.16 o -6 -2 1 417.62 436.38 26.58 o -5 -2 1 1188.47 1143.80 45.24 o -4 -2 1 2881.87 2807.14 87.46 o -3 -2 1 4.36 38.33 7.36 o -2 -2 1 3412.80 3475.95 100.31 o -1 -2 1 1006.88 1097.29 23.49 o 0 -2 1 620.64 584.92 11.64 o 1 -2 1 460.23 402.79 8.05 o 2 -2 1 5030.04 5244.93 97.62 o 3 -2 1 5488.76 5644.59 110.79 o 4 -2 1 2522.76 2666.23 76.73 o 6 -2 1 46.00 36.42 5.84 o 7 -2 1 730.98 648.06 23.17 o 9 -2 1 262.07 230.97 24.43 o -8 -1 1 291.32 303.52 25.04 o -7 -1 1 7.85 20.32 10.45 o -6 -1 1 1378.04 1300.64 49.62 o -5 -1 1 339.32 290.51 18.57 o -4 -1 1 1314.17 1270.15 28.89 o -3 -1 1 710.81 500.77 13.18 o -2 -1 1 90.30 61.41 4.01 o -1 -1 1 1289.82 1224.87 25.31 o 0 -1 1 547.12 549.61 11.94 o 1 -1 1 228.46 160.94 4.75 o 3 -1 1 2119.07 2106.30 59.54 o 4 -1 1 2103.55 1944.65 40.91 o 5 -1 1 1.35 14.53 3.84 o 6 -1 1 854.91 805.75 22.25 o 7 -1 1 719.03 707.55 32.51 o 8 -1 1 539.85 477.06 28.04 o -9 0 1 278.32 285.59 24.83 o -8 0 1 41.59 61.37 14.27 o -7 0 1 523.85 510.14 28.12 o -6 0 1 1334.76 1321.13 49.18 o -5 0 1 1004.01 987.58 29.87 o -4 0 1 1708.82 1595.28 34.74 o -3 0 1 891.35 937.22 28.98 o -2 0 1 3908.92 3524.07 94.49 o -1 0 1 3218.33 3469.29 92.26 o 1 0 1 6777.52 7915.42 178.46 o 2 0 1 13878.24 15029.79 280.05 o 3 0 1 5195.79 5653.59 237.37 o 4 0 1 809.92 885.50 21.14 o 5 0 1 4129.85 3811.72 76.55 o 6 0 1 65.55 79.50 11.91 o 7 0 1 264.03 244.91 19.91 o 8 0 1 24.75 46.21 13.53 o -9 1 1 1.91 8.62 12.23 o -8 1 1 649.76 691.61 35.60 o -7 1 1 240.32 211.42 18.45 o -6 1 1 727.54 662.10 20.30 o -5 1 1 971.31 914.42 31.74 o -3 1 1 5366.55 5188.46 139.16 o -2 1 1 4708.52 4654.34 124.41 o -1 1 1 17031.52 17090.15 333.87 o 0 1 1 456.72 519.78 17.60 o 1 1 1 2873.49 3071.60 85.92 o 2 1 1 13256.81 13478.84 362.73 o 3 1 1 1342.74 1476.38 47.59 o 4 1 1 4699.37 5000.08 143.51 o 5 1 1 123.75 126.48 13.49 o 6 1 1 878.37 867.03 37.51 o 7 1 1 603.01 601.67 32.51 o 8 1 1 195.41 192.60 20.48 o -9 2 1 216.43 274.78 24.34 o -8 2 1 47.13 21.05 12.96 o -5 2 1 260.58 239.22 14.18 o -4 2 1 806.57 750.22 27.31 o -3 2 1 284.91 313.72 14.35 o -2 2 1 356.31 273.98 8.50 o -1 2 1 5010.01 6116.41 116.13 o 0 2 1 16596.78 18726.19 348.83 o 1 2 1 4270.17 4384.35 123.02 o 2 2 1 1121.11 1064.75 36.54 o 3 2 1 8848.50 9035.20 250.28 o 4 2 1 474.63 493.81 24.63 o 5 2 1 1971.01 1850.74 64.42 o 6 2 1 18.96 15.77 9.63 o 7 2 1 142.79 147.09 19.14 o 8 2 1 195.82 258.32 23.86 o -8 3 1 226.91 155.50 16.95 o -7 3 1 326.78 319.90 20.16 o -6 3 1 704.75 734.57 30.64 o -5 3 1 2027.41 1932.88 61.05 o -4 3 1 2782.21 2623.56 77.06 o -3 3 1 6497.12 6245.70 120.78 o -2 3 1 4.04 27.96 4.17 o -1 3 1 901.87 714.64 17.30 o 0 3 1 1231.89 1244.99 26.97 o 1 3 1 2766.37 2819.41 84.05 o 2 3 1 2319.97 1952.18 62.55 o 3 3 1 305.46 411.22 22.48 o 4 3 1 1932.65 1807.25 63.08 o 5 3 1 819.33 789.68 37.03 o 6 3 1 335.48 322.09 24.30 o 7 3 1 117.37 176.79 20.04 o -8 4 1 10.98 22.27 10.69 o -7 4 1 410.84 390.05 23.78 o -6 4 1 674.68 593.87 28.04 o -5 4 1 187.33 202.64 14.79 o -4 4 1 2075.04 1888.90 39.27 o -3 4 1 0.30 5.57 3.06 o -2 4 1 7338.26 7382.13 142.08 o -1 4 1 14.04 13.38 3.05 o 0 4 1 4273.73 4174.39 82.48 o 1 4 1 4268.61 4509.68 88.61 o 2 4 1 383.80 436.50 23.45 o 3 4 1 343.60 254.79 19.22 o 4 4 1 1.62 0.57 7.76 o 5 4 1 176.68 185.00 19.83 o 6 4 1 42.46 95.39 16.83 o 7 4 1 269.10 287.99 26.38 o -9 5 1 45.45 24.91 14.06 o -8 5 1 686.80 691.82 34.75 o -7 5 1 388.49 315.35 21.99 o -6 5 1 605.90 543.39 27.84 o -5 5 1 3417.19 3162.27 95.06 o -4 5 1 74.11 75.34 6.93 o -3 5 1 3400.83 3269.71 68.14 o -2 5 1 944.74 966.83 24.71 o -1 5 1 1103.75 992.40 24.74 o 0 5 1 3835.25 3843.94 77.72 o 1 5 1 972.22 899.67 22.49 o 2 5 1 3954.33 3687.17 114.29 o 3 5 1 16.77 37.47 11.42 o 4 5 1 2316.44 2168.81 78.36 o 5 5 1 0.46 13.05 10.69 o 6 5 1 196.15 234.91 25.52 o -9 6 1 184.41 243.86 22.72 o -8 6 1 837.46 806.31 39.55 o -7 6 1 470.05 431.01 26.42 o -6 6 1 462.21 435.69 25.44 o -5 6 1 230.82 236.45 15.40 o -4 6 1 1242.25 1123.53 30.18 o -3 6 1 179.92 183.34 10.44 o -2 6 1 1508.03 1460.62 39.81 o -1 6 1 644.39 600.01 27.94 o 0 6 1 1526.57 1342.99 89.82 o 1 6 1 1082.09 997.57 42.02 o 2 6 1 141.65 143.83 17.15 o 3 6 1 344.70 324.86 24.83 o 4 6 1 171.24 174.44 20.61 o 5 6 1 321.81 300.43 26.86 o -9 7 1 5.36 0.00 12.96 o -8 7 1 0.79 6.22 11.50 o -7 7 1 262.07 242.11 21.50 o -6 7 1 13.45 10.08 9.31 o -5 7 1 847.56 848.34 26.32 o -4 7 1 15.70 36.48 6.97 o -3 7 1 291.32 268.04 13.26 o -2 7 1 286.81 251.05 20.61 o -1 7 1 967.10 885.43 25.23 o 0 7 1 676.59 579.97 30.77 o 1 7 1 197.19 166.31 18.29 o 2 7 1 750.12 806.59 40.36 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