#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:14:07 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180986 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/66/2206683.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_2206683_Fobs loop_ _publ_author_name 'Pan, Ying-Ming' 'Zhang, Ye' 'Wang, Heng-Shan' 'Tong, Bi-Hai' 'Chen, Zhen-Feng' 'Zhang, Yong' _publ_section_title ; Methyl 12-bromo-13,14-dinitrodeisopropyldehydroabietate ; _journal_coeditor_code ER6018 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3003 _journal_page_last o3005 _journal_volume 61 _journal_year 2005 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 10.2154 _cell_length_b 11.0032 _cell_length_c 16.7607 _exptl_crystal_F_000 904.00 _reflns_d_resolution_high 0.8303 _cod_data_source_file er6018Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' _w050126b' _shelx_refln_list_code 4 _shelx_f_calc_maximum 286.62 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' '-x+1/2, -y, 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 82152.38 78653.95 1884.85 o 4 0 0 7212.99 6678.91 89.98 o 6 0 0 811.26 734.67 29.35 o 8 0 0 967.28 1040.67 40.66 o 10 0 0 1.00 23.66 8.11 o 12 0 0 291.71 376.16 48.42 o 2 1 0 6632.40 6563.37 57.75 o 3 1 0 3579.85 3597.74 37.00 o 4 1 0 1713.91 1829.07 25.76 o 5 1 0 147.35 137.61 10.06 o 6 1 0 181.22 235.83 17.59 o 7 1 0 141.19 161.41 12.12 o 8 1 0 3.70 17.03 7.29 o 9 1 0 11.50 17.57 6.15 o 10 1 0 23.97 27.23 6.69 o 11 1 0 25.73 24.50 7.96 o 12 1 0 30.64 29.68 9.91 o 0 2 0 13165.36 12976.03 152.28 o 1 2 0 2164.27 2051.76 24.18 o 2 2 0 1177.27 1188.53 23.58 o 3 2 0 10704.36 10926.46 102.90 o 4 2 0 1076.10 1135.23 19.27 o 5 2 0 1138.89 1076.49 26.86 o 6 2 0 95.43 111.95 9.53 o 7 2 0 1289.06 1335.24 31.10 o 8 2 0 114.81 109.91 10.75 o 9 2 0 46.21 35.81 6.80 o 10 2 0 44.51 40.97 11.67 o 11 2 0 2.57 19.83 6.07 o 12 2 0 12.06 12.61 14.51 o 1 3 0 23981.28 23922.02 196.73 o 2 3 0 5876.03 5686.56 72.41 o 3 3 0 398.58 386.54 11.81 o 4 3 0 69.87 92.36 6.68 o 5 3 0 6356.49 6732.25 130.48 o 6 3 0 293.20 280.80 12.53 o 7 3 0 8.35 5.49 5.64 o 8 3 0 56.52 47.58 6.76 o 9 3 0 439.05 395.82 18.90 o 10 3 0 11.88 14.68 11.96 o 11 3 0 22.43 13.67 14.67 o 0 4 0 39153.32 37586.18 446.31 o 1 4 0 578.30 525.86 12.90 o 2 4 0 211.18 201.28 8.54 o 3 4 0 18.58 20.30 7.69 o 4 4 0 3314.78 3240.97 79.05 o 5 4 0 1116.57 1214.84 26.44 o 6 4 0 98.15 113.23 10.01 o 7 4 0 111.52 121.51 12.23 o 8 4 0 1791.43 1848.37 48.44 o 9 4 0 222.44 197.81 14.24 o 10 4 0 344.26 294.56 22.99 o 11 4 0 4.82 8.29 8.66 o 1 5 0 8371.71 8316.85 83.53 o 2 5 0 2333.01 2321.30 31.20 o 3 5 0 77.73 66.07 10.30 o 4 5 0 45.09 44.87 11.37 o 5 5 0 1387.29 1498.09 36.05 o 6 5 0 12.82 7.36 9.89 o 7 5 0 23.89 25.57 6.67 o 8 5 0 4.29 4.62 4.66 o 9 5 0 104.67 88.72 15.57 o 10 5 0 10.52 14.18 5.34 o 11 5 0 0.81 13.37 12.83 o 0 6 0 1162.89 1076.32 39.79 o 1 6 0 1913.48 1788.29 41.00 o 2 6 0 14.78 13.91 4.67 o 3 6 0 4217.20 4353.88 78.14 o 4 6 0 827.36 872.51 29.08 o 5 6 0 1516.44 1416.00 38.78 o 6 6 0 0.30 -2.38 10.08 o 7 6 0 2439.48 2470.17 77.04 o 8 6 0 82.50 68.29 20.48 o 9 6 0 13.12 35.22 13.35 o 10 6 0 0.01 16.00 17.89 o 1 7 0 1308.49 1312.86 26.83 o 2 7 0 1130.92 1050.00 23.56 o 3 7 0 341.93 359.62 13.44 o 4 7 0 330.74 318.70 22.74 o 5 7 0 1443.44 1430.64 50.15 o 6 7 0 404.99 441.91 31.23 o 7 7 0 17.11 8.53 17.41 o 8 7 0 4.51 34.04 17.23 o 9 7 0 144.45 132.02 26.71 o 10 7 0 14.20 28.25 13.84 o 0 8 0 12783.65 13468.95 273.18 o 1 8 0 845.72 816.62 24.13 o 2 8 0 2524.20 2603.06 45.81 o 3 8 0 459.95 446.79 16.15 o 4 8 0 32.02 18.78 9.93 o 5 8 0 576.16 586.84 42.60 o 6 8 0 5.06 -17.71 18.16 o 7 8 0 490.38 509.32 52.47 o 8 8 0 4.42 30.82 13.83 o 9 8 0 42.86 37.00 20.57 o 1 9 0 2584.09 2516.43 64.06 o 2 9 0 4486.08 4616.30 111.33 o 3 9 0 281.27 295.23 16.31 o 4 9 0 1379.21 1431.07 64.27 o 5 9 0 1182.85 1123.10 57.66 o 6 9 0 7.09 -12.43 17.08 o 7 9 0 15.96 33.27 16.16 o 8 9 0 59.05 36.03 17.08 o 9 9 0 88.21 45.77 20.83 o 0 10 0 115.01 91.53 18.13 o 1 10 0 302.08 316.53 18.98 o 2 10 0 39.77 22.49 5.80 o 3 10 0 959.98 976.82 29.93 o 4 10 0 471.08 518.48 48.96 o 5 10 0 52.27 42.24 20.16 o 6 10 0 1.57 13.15 13.86 o 7 10 0 7.12 26.60 14.28 o 8 10 0 32.41 30.59 14.16 o 1 11 0 5.61 21.41 6.57 o 2 11 0 1632.55 1689.71 57.66 o 3 11 0 1.05 2.82 12.82 o 4 11 0 22.96 9.92 12.79 o 5 11 0 11.48 27.59 14.17 o 6 11 0 186.38 283.99 38.22 o 0 12 0 777.24 765.45 50.42 o 1 12 0 6.45 6.13 8.91 o 2 12 0 19.40 19.93 11.05 o 3 12 0 22.59 43.63 18.93 o 4 12 0 159.60 143.39 24.72 o 5 12 0 60.39 67.11 22.05 o 1 13 0 190.84 205.68 26.65 o 2 13 0 164.51 162.43 26.43 o 2 0 1 6825.80 6650.31 61.86 o 3 0 1 16747.98 17001.49 142.13 o 4 0 1 3097.64 3206.26 37.06 o 5 0 1 971.71 922.18 19.30 o 6 0 1 1562.16 1671.54 33.65 o 7 0 1 1261.73 1236.04 30.03 o 8 0 1 793.06 824.02 24.78 o 9 0 1 149.26 180.48 14.12 o 10 0 1 485.93 440.75 23.82 o 11 0 1 65.04 44.26 16.64 o 12 0 1 203.75 173.41 23.23 o -12 1 1 13.57 -1.15 9.28 o -11 1 1 5.15 13.23 8.97 o -10 1 1 143.14 142.27 18.57 o -9 1 1 225.54 243.49 15.72 o -8 1 1 89.97 87.07 9.46 o -7 1 1 267.88 296.92 15.46 o -6 1 1 741.95 769.28 22.12 o -5 1 1 3296.97 3290.46 50.87 o -4 1 1 5846.11 6358.95 67.71 o -3 1 1 1627.75 1463.65 19.76 o -2 1 1 27488.95 27089.44 218.85 o 2 1 1 25858.44 25691.29 208.02 o 3 1 1 1789.38 1625.39 21.05 o 4 1 1 5823.69 6300.28 63.82 o 5 1 1 3392.91 3391.76 50.21 o 6 1 1 1173.25 1171.25 39.45 o 7 1 1 208.27 210.29 13.22 o 8 1 1 62.28 46.35 6.88 o 9 1 1 178.72 174.96 13.48 o 10 1 1 176.79 184.28 18.14 o 11 1 1 6.24 11.00 7.48 o 12 1 1 17.49 9.46 10.11 o -12 2 1 12.53 42.45 10.87 o -11 2 1 12.97 13.27 7.92 o -10 2 1 23.81 24.54 6.06 o -9 2 1 10.26 22.03 14.13 o -8 2 1 262.54 262.62 15.38 o -7 2 1 64.83 55.93 8.92 o -6 2 1 369.79 389.38 15.07 o -5 2 1 1012.13 1026.75 26.97 o -4 2 1 4859.49 4637.01 53.15 o -3 2 1 1682.05 1694.60 25.88 o -2 2 1 3669.51 3586.60 31.94 o -1 2 1 6930.38 6821.86 60.27 o 0 2 1 12548.14 12162.70 101.60 o 1 2 1 7237.45 7133.54 67.67 o 2 2 1 3637.73 3516.73 48.32 o 3 2 1 1491.86 1522.47 21.61 o 4 2 1 5562.78 5405.06 61.58 o 5 2 1 952.52 920.92 24.30 o 6 2 1 419.63 438.04 15.85 o 7 2 1 79.02 89.09 9.92 o 8 2 1 218.55 246.77 14.96 o 9 2 1 11.47 11.37 5.53 o 10 2 1 16.09 10.88 7.88 o 11 2 1 12.55 23.42 11.11 o 12 2 1 15.29 13.05 6.96 o -11 3 1 22.91 17.41 8.25 o -10 3 1 61.07 54.63 11.85 o -9 3 1 373.44 394.65 18.93 o -8 3 1 124.94 112.83 10.35 o -7 3 1 557.17 631.46 19.28 o -6 3 1 2581.82 2642.37 39.40 o -5 3 1 4744.60 4925.01 97.57 o -4 3 1 1418.62 1554.93 22.24 o -3 3 1 4814.31 4729.66 48.23 o -2 3 1 5929.06 5699.99 64.08 o -1 3 1 2360.66 2457.06 31.28 o 0 3 1 4962.05 4808.00 50.33 o 1 3 1 2566.93 2645.38 30.12 o 2 3 1 5441.66 5284.87 62.04 o 3 3 1 4777.51 4605.23 58.06 o 4 3 1 1628.65 1774.00 26.93 o 5 3 1 5072.85 5249.44 103.33 o 6 3 1 2392.05 2470.58 38.31 o 7 3 1 439.35 485.75 17.48 o 8 3 1 99.60 82.24 9.72 o 9 3 1 389.00 423.35 19.57 o 10 3 1 75.99 82.66 14.02 o 11 3 1 19.12 35.55 10.94 o -11 4 1 44.97 55.59 17.35 o -10 4 1 13.05 10.02 6.78 o -9 4 1 53.21 47.30 8.50 o -8 4 1 80.54 78.63 9.81 o -7 4 1 1406.14 1417.50 30.53 o -6 4 1 67.74 79.60 7.88 o -5 4 1 1281.53 1280.29 28.01 o -4 4 1 427.79 380.63 13.44 o -3 4 1 4743.22 4853.36 52.72 o -2 4 1 94.83 81.42 7.06 o -1 4 1 837.82 766.51 19.73 o 0 4 1 6.79 8.23 4.47 o 1 4 1 966.96 898.69 17.14 o 2 4 1 68.18 63.68 7.24 o 3 4 1 4367.12 4356.90 60.66 o 4 4 1 450.22 437.35 21.32 o 5 4 1 1522.90 1506.52 34.48 o 6 4 1 50.87 41.72 6.63 o 7 4 1 1499.22 1482.12 35.56 o 8 4 1 81.52 81.37 12.68 o 9 4 1 30.72 25.15 9.77 o 10 4 1 18.57 18.25 7.19 o 11 4 1 35.51 25.34 7.85 o -11 5 1 5.56 23.11 15.97 o -10 5 1 156.39 172.12 23.69 o -9 5 1 67.89 44.80 7.33 o -8 5 1 213.47 216.89 17.65 o -7 5 1 12.59 14.21 4.44 o -6 5 1 1991.48 2044.02 36.53 o -5 5 1 867.28 843.26 18.01 o -4 5 1 1105.43 1103.94 24.73 o -3 5 1 292.47 287.66 12.56 o -2 5 1 3602.99 3568.58 42.77 o -1 5 1 182.95 215.24 14.47 o 0 5 1 968.60 988.61 19.56 o 1 5 1 378.01 399.17 16.45 o 2 5 1 3760.17 3716.33 46.33 o 3 5 1 310.98 301.96 17.04 o 4 5 1 992.29 996.14 31.03 o 5 5 1 856.08 842.92 28.25 o 6 5 1 2399.21 2491.33 61.09 o 7 5 1 26.59 15.47 9.29 o 8 5 1 251.61 238.26 15.85 o 9 5 1 73.77 56.30 13.28 o 10 5 1 100.51 103.81 21.77 o 11 5 1 3.46 27.43 14.34 o -10 6 1 75.65 56.23 14.37 o -9 6 1 19.78 22.02 4.95 o -8 6 1 433.00 456.67 18.43 o -7 6 1 26.54 31.25 11.76 o -6 6 1 200.41 197.62 17.67 o -5 6 1 261.41 283.25 19.61 o -4 6 1 5003.61 5215.76 70.45 o -3 6 1 392.78 403.65 18.30 o -2 6 1 875.25 891.59 22.09 o -1 6 1 1372.33 1387.96 34.48 o 0 6 1 5899.54 5754.01 113.46 o 1 6 1 1514.97 1537.57 37.12 o 2 6 1 905.57 907.38 22.86 o 3 6 1 441.93 467.01 17.38 o 4 6 1 5144.02 5361.24 88.46 o 5 6 1 355.95 369.53 22.05 o 6 6 1 189.95 210.60 19.73 o 7 6 1 23.74 20.32 11.80 o 8 6 1 508.06 559.08 40.17 o 9 6 1 10.20 19.51 10.61 o 10 6 1 80.78 70.65 21.23 o -10 7 1 33.26 55.73 21.31 o -9 7 1 254.92 310.80 36.62 o -8 7 1 43.14 45.14 18.72 o -7 7 1 413.74 422.38 35.34 o -6 7 1 38.40 33.51 10.31 o -5 7 1 1854.89 1911.87 64.18 o -4 7 1 213.86 201.99 9.38 o -3 7 1 2102.98 2008.31 42.54 o -2 7 1 1396.64 1423.02 27.33 o -1 7 1 987.20 971.38 23.75 o 0 7 1 209.05 211.45 11.98 o 1 7 1 920.08 926.28 22.13 o 2 7 1 1337.49 1340.05 26.29 o 3 7 1 2280.47 2200.33 45.43 o 4 7 1 197.45 191.89 17.10 o 5 7 1 2090.44 2134.68 63.61 o 6 7 1 9.17 19.59 10.71 o 7 7 1 334.78 379.71 34.75 o 8 7 1 58.55 93.15 38.69 o 9 7 1 248.52 297.44 35.58 o 10 7 1 24.13 19.69 9.37 o -9 8 1 30.63 24.77 18.51 o -8 8 1 158.53 172.77 27.67 o -7 8 1 317.28 311.97 36.51 o -6 8 1 765.56 730.34 50.03 o -5 8 1 231.54 216.69 21.24 o -4 8 1 990.27 938.00 26.89 o -3 8 1 1779.68 1795.97 39.92 o -2 8 1 94.09 89.96 10.06 o -1 8 1 722.36 775.08 24.18 o 0 8 1 367.43 353.62 17.26 o 1 8 1 599.69 607.85 20.30 o 2 8 1 77.54 71.87 9.12 o 3 8 1 1573.82 1637.76 35.32 o 4 8 1 846.99 821.78 35.00 o 5 8 1 362.00 372.70 34.64 o 6 8 1 776.20 763.79 46.51 o 7 8 1 401.54 395.47 42.02 o 8 8 1 195.88 243.20 34.39 o 9 8 1 24.64 20.28 15.87 o -9 9 1 6.29 34.88 11.93 o -8 9 1 34.22 20.02 9.33 o -7 9 1 21.05 9.97 16.78 o -6 9 1 260.11 290.48 39.47 o -5 9 1 396.37 414.48 34.43 o -4 9 1 631.47 627.26 25.40 o -3 9 1 197.34 185.55 12.79 o -2 9 1 4350.90 4555.38 110.18 o -1 9 1 356.35 360.51 18.23 o 0 9 1 3090.95 3055.02 70.66 o 1 9 1 270.97 258.96 16.22 o 2 9 1 3474.17 3552.40 88.78 o 3 9 1 252.67 255.39 14.44 o 4 9 1 605.17 601.24 45.07 o 5 9 1 415.24 429.55 40.60 o 6 9 1 436.16 474.39 44.84 o 7 9 1 13.69 19.25 15.70 o 8 9 1 45.05 27.14 11.35 o 9 9 1 4.40 21.81 17.96 o -8 10 1 50.49 36.46 14.21 o -7 10 1 53.34 33.75 15.66 o -6 10 1 68.14 57.77 18.78 o -5 10 1 184.39 211.21 29.80 o -4 10 1 843.65 868.51 60.11 o -3 10 1 333.24 349.42 17.13 o -2 10 1 56.87 52.01 7.73 o -1 10 1 216.38 215.18 16.82 o 0 10 1 3330.13 3508.69 72.26 o 1 10 1 199.24 176.87 14.50 o 2 10 1 41.92 35.12 8.19 o 3 10 1 264.81 286.69 18.42 o 4 10 1 958.67 1007.54 67.46 o 5 10 1 223.69 155.72 37.04 o 6 10 1 68.30 59.79 18.74 o 7 10 1 55.82 31.05 27.28 o 8 10 1 98.91 85.91 30.87 o -6 11 1 5.97 -3.60 13.36 o -5 11 1 471.57 553.23 45.87 o -4 11 1 9.26 30.90 14.02 o -3 11 1 293.58 321.26 27.34 o -2 11 1 24.01 33.83 7.32 o -1 11 1 527.72 513.23 25.87 o 0 11 1 44.61 29.31 7.80 o 1 11 1 468.78 461.70 26.03 o 2 11 1 38.51 50.55 11.62 o 3 11 1 330.22 343.03 22.44 o 4 11 1 9.91 18.78 13.06 o 5 11 1 434.08 488.85 48.71 o 6 11 1 2.03 11.63 32.55 o -5 12 1 79.67 90.99 20.25 o -4 12 1 118.73 99.65 19.28 o -3 12 1 231.21 168.96 59.70 o -2 12 1 22.54 34.50 9.77 o -1 12 1 260.44 282.21 28.69 o 0 12 1 74.44 49.25 14.94 o 1 12 1 187.69 219.61 23.50 o 2 12 1 17.11 13.35 9.72 o 3 12 1 260.97 264.58 27.38 o 4 12 1 108.26 115.86 29.43 o 5 12 1 75.70 85.71 24.28 o -2 13 1 467.40 508.10 50.06 o -1 13 1 7.68 27.23 11.80 o 0 13 1 22.65 18.07 12.83 o 1 13 1 3.11 12.06 14.50 o 2 13 1 403.09 413.43 47.62 o 1 0 2 144.95 164.13 8.53 o 2 0 2 8534.71 8439.44 72.82 o 3 0 2 2345.16 2257.64 38.65 o 4 0 2 5017.83 5157.81 54.07 o 5 0 2 226.27 209.76 12.29 o 6 0 2 1040.55 1073.34 25.82 o 7 0 2 178.24 192.90 13.37 o 8 0 2 39.96 45.23 8.73 o 9 0 2 223.04 236.44 15.20 o 10 0 2 34.01 40.65 10.41 o 11 0 2 49.92 38.50 12.92 o 12 0 2 1.14 5.96 13.66 o -12 1 2 25.00 13.12 7.33 o -11 1 2 195.02 207.38 26.48 o -10 1 2 223.29 204.25 18.07 o -9 1 2 263.93 250.58 14.97 o -8 1 2 808.39 849.43 25.18 o -7 1 2 1216.16 1230.76 29.94 o -6 1 2 2026.93 2044.30 39.51 o -5 1 2 4876.00 5088.36 105.18 o -4 1 2 1180.78 1202.76 21.68 o -3 1 2 5633.58 5621.61 53.54 o -2 1 2 12103.48 11710.53 93.42 o -1 1 2 2173.65 2060.18 21.50 o 0 1 2 5954.74 5958.00 51.68 o 1 1 2 2166.37 2052.10 23.15 o 2 1 2 13520.64 12877.54 136.96 o 3 1 2 5067.56 5002.88 51.67 o 4 1 2 1419.28 1441.03 22.30 o 5 1 2 4395.80 4535.20 96.27 o 6 1 2 2113.45 2116.87 40.37 o 7 1 2 1226.88 1265.29 30.81 o 8 1 2 813.27 836.26 26.65 o 9 1 2 272.29 260.98 16.16 o 10 1 2 165.26 170.76 17.89 o 11 1 2 189.83 186.26 19.87 o 12 1 2 21.68 19.26 7.16 o -12 2 2 7.64 17.38 9.41 o -11 2 2 144.29 139.87 18.21 o -10 2 2 97.22 99.26 13.67 o -9 2 2 241.93 241.37 15.50 o -8 2 2 177.94 175.26 12.89 o -7 2 2 442.92 426.09 18.66 o -6 2 2 1361.58 1385.54 30.25 o -5 2 2 623.22 541.28 21.27 o -4 2 2 375.09 403.05 12.54 o -3 2 2 6695.01 6577.77 61.10 o -2 2 2 710.66 732.45 36.90 o 0 2 2 67.79 88.42 7.72 o 3 2 2 7109.38 6880.77 69.04 o 4 2 2 348.98 377.09 11.67 o 5 2 2 423.90 366.52 14.79 o 6 2 2 1438.42 1484.88 31.66 o 7 2 2 442.20 411.05 17.43 o 8 2 2 210.17 202.20 14.43 o 9 2 2 219.89 247.35 15.50 o 10 2 2 87.85 55.18 9.68 o 11 2 2 127.48 104.72 22.18 o 12 2 2 8.65 4.55 7.52 o -11 3 2 50.69 32.63 9.50 o -10 3 2 213.15 216.34 17.63 o -9 3 2 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