#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/65/2206545.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_2206545_Fobs loop_ _publ_author_name 'Chen, Yun-Feng' 'Zhou, Bao-Han' 'Yin, Guo-Dong' 'Wu, An-Xin' _publ_section_title ; Diethyl cis-1,2,3,4,5,10-hexahydro-6-iodo-1,4-dioxo-2,3,4a,10a-tetraazabenzo[g]cyclopent[cd]azulene-2a,10b-dicarboxylate ; _journal_coeditor_code SJ6107 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2470 _journal_page_last o2472 _journal_volume 61 _journal_year 2005 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 87.205 _cell_angle_beta 88.374 _cell_angle_gamma 84.521 _cell_length_a 8.0414 _cell_length_b 8.7014 _cell_length_c 14.3196 _exptl_crystal_F_000 512.00 _reflns_d_resolution_high 0.8408 _[local]_cod_data_source_file sj6107Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 050609dm in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 178.99 _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 1948.86 1931.16 35.09 o 2 0 0 176.09 143.22 3.48 o 3 0 0 560.79 532.42 11.80 o 4 0 0 4262.87 4260.07 127.51 o 5 0 0 1173.49 1103.23 38.98 o 6 0 0 4.70 3.96 4.00 o 7 0 0 0.72 2.63 1.93 o 8 0 0 480.39 483.65 13.57 o 9 0 0 274.71 309.37 14.90 o -9 1 0 19.23 12.46 5.45 o -8 1 0 50.29 54.87 10.18 o -7 1 0 768.94 793.94 48.72 o -6 1 0 1159.83 1174.93 49.72 o -5 1 0 543.41 619.56 21.86 o -4 1 0 79.15 82.10 2.55 o -3 1 0 5070.69 5178.83 69.14 o -2 1 0 10859.73 11124.21 120.68 o -1 1 0 8.74 50.09 1.37 o 0 1 0 3812.54 3726.43 893.51 o 1 1 0 3590.82 3551.02 22.47 o 2 1 0 1952.07 1483.80 289.58 o 3 1 0 5602.04 5856.88 181.99 o 4 1 0 16.00 17.55 1.59 o 5 1 0 1417.91 1587.80 65.45 o 6 1 0 1386.60 1237.54 92.59 o 7 1 0 44.88 47.82 4.75 o 8 1 0 13.34 25.50 4.26 o 9 1 0 107.31 84.49 6.46 o -9 2 0 176.24 206.32 14.79 o -8 2 0 250.69 269.63 24.41 o -7 2 0 250.04 237.95 9.03 o -6 2 0 582.46 564.35 18.80 o -5 2 0 1547.82 1296.21 157.60 o -4 2 0 1953.11 1972.45 31.57 o -3 2 0 194.02 181.79 5.16 o -2 2 0 3565.13 3589.81 19.82 o -1 2 0 15760.85 15043.94 556.50 o 0 2 0 4085.93 3457.08 319.82 o 1 2 0 1537.89 1576.48 16.68 o 2 2 0 22.49 12.90 2.11 o 3 2 0 967.77 883.69 36.59 o 4 2 0 367.56 238.61 12.01 o 5 2 0 416.22 443.94 13.74 o 6 2 0 35.30 25.90 3.64 o 7 2 0 603.79 587.92 13.88 o 8 2 0 474.93 502.66 14.04 o 9 2 0 66.34 93.26 6.94 o -8 3 0 216.38 223.11 14.35 o -7 3 0 48.67 55.28 8.01 o -6 3 0 387.28 397.08 10.88 o -5 3 0 3.06 13.86 2.56 o -4 3 0 315.44 296.22 7.72 o -3 3 0 1870.58 1796.83 17.06 o -2 3 0 2194.37 2131.88 16.78 o -1 3 0 853.15 904.28 16.74 o 0 3 0 3514.86 3639.50 40.86 o 1 3 0 4716.09 4514.95 50.72 o 2 3 0 1491.57 1499.07 20.69 o 3 3 0 1027.58 1258.38 20.80 o 4 3 0 1393.24 1527.09 25.03 o 5 3 0 1355.59 1357.92 25.80 o 6 3 0 1080.39 952.66 49.61 o 7 3 0 7.31 5.89 2.59 o 8 3 0 98.81 53.25 5.70 o 9 3 0 121.15 109.67 10.01 o -8 4 0 39.26 48.38 8.45 o -7 4 0 201.69 209.10 13.57 o -6 4 0 452.26 445.61 14.07 o -5 4 0 888.24 847.62 25.69 o -4 4 0 180.41 162.64 6.23 o -3 4 0 495.99 484.41 16.63 o -2 4 0 3271.99 3370.73 129.46 o -1 4 0 7004.18 6872.14 115.45 o 0 4 0 529.24 424.03 5.91 o 1 4 0 1801.74 1774.64 14.30 o 2 4 0 230.09 188.85 4.36 o 3 4 0 5926.02 5912.07 49.27 o 4 4 0 2675.00 2828.40 36.59 o 5 4 0 108.50 131.35 8.90 o 6 4 0 237.49 203.76 11.79 o 7 4 0 693.72 696.59 22.69 o 8 4 0 336.33 366.93 17.68 o 9 4 0 4.93 8.45 3.67 o -7 5 0 469.14 440.44 19.80 o -6 5 0 37.87 53.42 4.99 o -5 5 0 36.89 41.55 4.24 o -4 5 0 918.43 955.21 15.58 o -3 5 0 1981.61 2004.38 20.99 o -2 5 0 178.66 131.46 11.12 o -1 5 0 401.11 353.91 42.47 o 0 5 0 1871.11 1731.72 13.45 o 1 5 0 1931.87 1965.09 13.74 o 2 5 0 1179.73 1144.18 18.63 o 3 5 0 233.55 270.16 11.57 o 4 5 0 159.26 149.82 9.34 o 5 5 0 449.32 434.33 16.57 o 6 5 0 217.91 243.13 13.57 o 7 5 0 27.13 44.49 7.45 o 8 5 0 35.92 28.36 6.56 o -7 6 0 54.28 69.85 8.45 o -6 6 0 147.54 152.15 11.46 o -5 6 0 360.92 355.04 25.36 o -4 6 0 632.99 638.28 13.68 o -3 6 0 114.16 101.43 9.90 o -2 6 0 2534.37 2598.84 35.15 o -1 6 0 621.92 282.84 194.23 o 0 6 0 1373.00 1351.04 20.86 o 1 6 0 318.47 354.65 6.51 o 2 6 0 1832.85 1819.81 19.74 o 3 6 0 332.88 305.75 13.46 o 4 6 0 548.71 568.46 19.02 o 5 6 0 54.41 66.51 7.56 o 6 6 0 460.27 400.63 17.91 o 7 6 0 2.27 3.11 3.45 o 8 6 0 40.30 71.07 8.79 o -6 7 0 22.57 25.03 5.89 o -5 7 0 151.73 158.38 11.34 o -4 7 0 191.06 212.57 8.61 o -3 7 0 82.11 86.00 5.47 o -2 7 0 139.74 137.58 9.23 o -1 7 0 309.56 308.91 13.24 o 0 7 0 401.93 400.47 7.89 o 1 7 0 260.44 260.12 14.13 o 2 7 0 184.64 168.43 12.79 o 3 7 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7.01 o -4 -6 1 18.97 18.80 4.78 o -3 -6 1 1076.92 1036.04 24.47 o -2 -6 1 191.82 200.38 5.67 o -1 -6 1 280.09 316.01 20.69 o 0 -6 1 346.72 310.96 11.38 o 1 -6 1 2144.80 2147.81 17.36 o 2 -6 1 1439.72 1448.80 51.38 o 3 -6 1 244.95 114.99 117.90 o 4 -6 1 169.32 176.86 7.51 o 5 -6 1 593.51 610.10 18.63 o 6 -6 1 311.15 345.85 11.62 o 7 -6 1 5.38 4.56 3.23 o -8 -5 1 27.44 21.35 6.01 o -7 -5 1 0.53 6.67 3.56 o -6 -5 1 998.41 1034.38 27.03 o -5 -5 1 2855.18 3012.92 43.04 o -4 -5 1 178.88 188.19 10.45 o -3 -5 1 2.82 1.22 1.78 o -2 -5 1 1094.78 997.34 19.96 o -1 -5 1 3043.50 2984.87 17.15 o 0 -5 1 1596.12 1749.84 19.50 o 1 -5 1 97.71 86.86 3.30 o 2 -5 1 552.43 440.42 7.74 o 3 -5 1 1481.16 1524.57 18.48 o 4 -5 1 1613.87 1752.88 56.95 o 5 -5 1 289.07 267.04 9.40 o 6 -5 1 20.35 14.80 3.34 o 7 -5 1 118.19 116.12 10.57 o -9 -4 1 14.10 38.59 7.56 o -8 -4 1 363.08 386.17 18.02 o -7 -4 1 492.53 475.15 18.69 o -6 -4 1 1100.81 1006.79 25.25 o -5 -4 1 95.46 89.98 7.56 o -4 -4 1 732.64 650.43 17.68 o -3 -4 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