#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2210033.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_2210033_Fobs loop_ _publ_author_name 'Lin, Ning' 'Wang, Heng-Shan' 'Ng, Seik Weng' _publ_section_title ; Methyl 12-bromo-13,14-(thiodinitrilo)deisopropyldehydroabietate ; _journal_coeditor_code XU2081 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3426 _journal_page_last o3427 _journal_volume 62 _journal_year 2006 _space_group_IT_number 5 _symmetry_space_group_name_Hall 'C 2y' _symmetry_space_group_name_H-M 'C 1 2 1' _cell_angle_alpha 90.000 _cell_angle_beta 101.738 _cell_angle_gamma 90.000 _cell_length_a 20.8465 _cell_length_b 12.1796 _cell_length_c 7.1222 _exptl_crystal_F_000 840.00 _reflns_d_resolution_high 0.8306 _[local]_cod_data_source_file xu2081Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' C2' _shelx_refln_list_code 4 _shelx_f_calc_maximum 333.71 _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' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -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 0 -14 0 217.22 259.37 44.06 o 2 -14 0 21.05 23.49 20.99 o 4 -14 0 139.51 176.96 41.15 o 6 -14 0 50.69 71.39 35.23 o 1 -13 0 285.60 274.36 36.89 o 3 -13 0 222.27 178.06 35.75 o 5 -13 0 226.98 229.38 29.65 o 7 -13 0 34.84 5.51 27.95 o 9 -13 0 150.88 127.19 39.38 o 11 -13 0 22.62 30.55 33.36 o 0 -12 0 444.98 447.24 48.53 o 2 -12 0 75.80 85.38 19.76 o 4 -12 0 530.40 492.99 36.57 o 6 -12 0 248.95 178.63 37.20 o 8 -12 0 236.29 218.42 40.84 o 10 -12 0 85.58 93.83 36.37 o 12 -12 0 8.29 -0.35 14.53 o 14 -12 0 64.13 90.82 38.34 o 1 -11 0 543.62 508.50 34.16 o 3 -11 0 386.66 403.26 30.56 o 5 -11 0 311.99 339.69 42.08 o 7 -11 0 85.76 150.05 33.67 o 9 -11 0 246.14 268.58 19.74 o 11 -11 0 45.50 44.96 13.78 o 13 -11 0 154.89 206.68 28.80 o 15 -11 0 18.16 17.10 21.29 o 0 -10 0 1861.10 2007.69 105.68 o 2 -10 0 73.46 55.23 11.89 o 4 -10 0 433.53 491.09 48.53 o 6 -10 0 255.70 242.12 35.02 o 8 -10 0 515.48 538.29 24.43 o 10 -10 0 310.89 397.22 22.89 o 12 -10 0 100.70 121.66 23.38 o 14 -10 0 94.29 102.91 23.76 o 16 -10 0 8.47 8.77 20.06 o 1 -9 0 1201.33 1256.93 44.80 o 3 -9 0 1552.01 1587.57 88.74 o 5 -9 0 2355.19 2522.26 131.03 o 7 -9 0 600.98 538.89 47.90 o 9 -9 0 1166.08 1250.23 39.13 o 11 -9 0 47.69 29.67 11.30 o 13 -9 0 437.07 451.93 35.44 o 15 -9 0 33.68 72.48 21.69 o 17 -9 0 156.00 122.13 26.41 o 19 -9 0 9.35 2.72 21.82 o 0 -8 0 2261.10 1993.74 71.90 o 2 -8 0 152.39 161.91 14.47 o 4 -8 0 1767.50 1623.53 92.48 o 6 -8 0 267.00 308.93 34.39 o 8 -8 0 890.07 753.28 32.15 o 10 -8 0 258.67 253.96 20.87 o 12 -8 0 711.87 685.83 40.33 o 14 -8 0 516.99 481.06 36.04 o 16 -8 0 14.88 29.75 19.61 o 18 -8 0 96.46 111.00 26.07 o 20 -8 0 4.28 21.33 22.60 o 1 -7 0 1466.46 1366.24 52.54 o 3 -7 0 638.33 668.94 27.08 o 5 -7 0 842.51 802.41 57.78 o 7 -7 0 423.31 384.84 17.50 o 9 -7 0 901.86 807.06 27.95 o 11 -7 0 1942.86 1893.97 75.18 o 13 -7 0 8.23 3.00 13.88 o 15 -7 0 138.70 118.83 22.19 o 17 -7 0 120.84 96.49 23.99 o 19 -7 0 11.38 11.67 19.88 o 21 -7 0 12.26 -3.30 24.52 o 0 -6 0 14042.25 15881.85 677.40 o 2 -6 0 1800.87 1795.99 60.64 o 4 -6 0 6269.56 6427.49 204.80 o 6 -6 0 2438.09 2533.38 130.51 o 8 -6 0 2126.51 2129.65 55.26 o 10 -6 0 1195.37 1170.34 72.27 o 12 -6 0 470.26 446.66 33.88 o 14 -6 0 476.20 475.52 34.25 o 16 -6 0 72.29 72.18 20.37 o 18 -6 0 37.85 55.90 21.01 o 20 -6 0 25.17 45.51 23.03 o 22 -6 0 22.49 7.90 30.55 o 1 -5 0 7400.83 7923.49 237.77 o 3 -5 0 6959.33 7313.83 232.19 o 5 -5 0 11261.15 11323.74 483.71 o 7 -5 0 1502.16 1650.92 43.62 o 9 -5 0 4551.15 4641.45 94.20 o 11 -5 0 448.19 404.53 41.72 o 13 -5 0 270.48 288.61 32.84 o 15 -5 0 950.23 1009.39 52.28 o 17 -5 0 171.75 190.47 25.97 o 19 -5 0 37.45 44.42 21.64 o 21 -5 0 3.58 -1.97 26.39 o 23 -5 0 1.41 18.50 31.07 o 2 -4 0 1527.25 1689.88 59.08 o 4 -4 0 7425.86 8214.14 246.15 o 6 -4 0 412.16 387.86 16.52 o 8 -4 0 6679.58 7050.24 187.62 o 10 -4 0 2420.10 2451.16 87.26 o 12 -4 0 795.81 778.73 40.81 o 14 -4 0 398.12 467.13 32.34 o 16 -4 0 568.06 546.83 37.99 o 18 -4 0 168.49 255.10 41.67 o 20 -4 0 14.99 31.38 28.58 o 22 -4 0 41.51 57.36 34.71 o 1 -3 0 1289.49 1179.89 39.51 o 3 -3 0 8536.32 8622.86 263.29 o 5 -3 0 4414.71 4331.61 96.74 o 7 -3 0 425.71 366.39 15.06 o 9 -3 0 4324.28 4610.97 154.69 o 11 -3 0 816.35 826.02 40.15 o 13 -3 0 1513.93 1312.25 142.88 o 15 -3 0 88.08 93.82 18.20 o 17 -3 0 1836.21 1878.53 115.97 o 19 -3 0 443.85 408.27 51.75 o 21 -3 0 95.01 112.23 37.72 o 23 -3 0 45.65 56.32 35.33 o 2 -2 0 3867.96 4165.79 128.69 o 4 -2 0 2364.48 2079.70 65.67 o 6 -2 0 400.54 432.54 16.22 o 8 -2 0 2334.70 2153.29 82.05 o 10 -2 0 672.92 644.82 32.30 o 12 -2 0 1288.12 1225.97 52.23 o 14 -2 0 897.70 992.57 71.70 o 16 -2 0 435.72 413.88 44.89 o 18 -2 0 858.45 876.71 71.49 o 20 -2 0 129.26 140.59 36.78 o 22 -2 0 110.64 89.36 36.89 o 24 -2 0 5.94 -2.39 32.42 o 3 -1 0 7275.57 7997.27 254.60 o 5 -1 0 18942.74 19794.21 510.99 o 7 -1 0 212.63 235.74 15.29 o 9 -1 0 5544.39 5715.78 193.17 o 11 -1 0 1046.42 1043.28 67.34 o 13 -1 0 1009.46 871.20 61.72 o 15 -1 0 606.69 566.84 51.75 o 17 -1 0 78.57 75.13 27.43 o 19 -1 0 80.41 77.10 29.82 o 21 -1 0 50.55 45.62 31.90 o 23 -1 0 26.14 27.43 32.94 o 2 0 0 4484.08 4047.38 193.80 o 4 0 0 23545.44 23131.08 1083.08 o 6 0 0 12837.44 11956.56 565.49 o 8 0 0 7048.81 6483.19 314.13 o 10 0 0 5674.92 5261.81 261.03 o 12 0 0 869.49 740.79 54.35 o 14 0 0 986.65 882.53 65.15 o 16 0 0 0.27 -7.07 17.25 o 18 0 0 197.14 151.61 34.19 o 20 0 0 22.34 39.80 29.30 o 22 0 0 22.18 24.32 29.20 o 24 0 0 5.17 -17.35 28.16 o 1 1 0 9798.57 9555.13 317.83 o 5 1 0 18788.22 20448.17 936.77 o 7 1 0 170.78 209.38 21.61 o 9 1 0 5616.38 6120.54 287.94 o 11 1 0 1068.63 1061.05 67.75 o 13 1 0 892.57 855.72 61.83 o 15 1 0 637.57 627.21 53.41 o 17 1 0 33.77 33.04 22.13 o 19 1 0 102.57 70.14 27.74 o 21 1 0 38.07 56.01 30.34 o 23 1 0 21.81 19.95 30.86 o 0 2 0 11051.02 11615.42 545.54 o 2 2 0 4002.38 4070.94 139.24 o 8 2 0 2795.92 2619.73 122.93 o 12 2 0 1116.05 1145.84 75.13 o 14 2 0 970.80 1027.38 70.66 o 16 2 0 377.73 294.90 39.90 o 18 2 0 693.11 699.23 64.84 o 20 2 0 134.89 132.70 34.39 o 22 2 0 90.25 101.00 35.02 o 24 2 0 4.84 12.37 28.78 o 1 3 0 1049.60 1170.58 42.95 o 3 3 0 8638.04 8431.02 285.49 o 7 3 0 377.61 341.14 27.95 o 9 3 0 4115.69 4417.83 226.53 o 11 3 0 832.56 836.60 56.84 o 13 3 0 1763.72 1633.09 89.47 o 15 3 0 122.95 145.69 27.02 o 17 3 0 1805.67 1707.59 110.87 o 19 3 0 465.13 398.19 48.53 o 21 3 0 111.66 116.28 35.02 o 23 3 0 48.39 43.12 32.63 o 0 4 0 6880.19 7810.88 370.86 o 2 4 0 1723.21 1889.06 65.06 o 4 4 0 6790.63 7648.10 267.49 o 8 4 0 6793.39 7231.88 344.37 o 10 4 0 2091.66 2023.48 122.62 o 12 4 0 846.14 773.11 55.90 o 14 4 0 321.03 324.52 39.59 o 16 4 0 621.01 631.06 54.03 o 18 4 0 225.89 282.02 40.73 o 20 4 0 13.46 11.33 24.84 o 22 4 0 52.07 86.97 33.15 o 1 5 0 6867.96 7315.63 256.99 o 3 5 0 7256.90 7603.98 252.80 o 5 5 0 10646.46 10914.77 372.05 o 7 5 0 1630.65 1791.03 92.90 o 9 5 0 4159.36 4258.01 227.78 o 11 5 0 451.79 544.81 42.71 o 13 5 0 351.16 401.41 38.66 o 15 5 0 889.42 943.00 69.31 o 17 5 0 189.78 232.76 35.75 o 19 5 0 48.43 96.74 30.45 o 21 5 0 6.22 32.42 28.58 o 23 5 0 3.73 -16.83 24.94 o 0 6 0 13774.37 15409.05 738.71 o 2 6 0 1707.15 1704.48 65.61 o 4 6 0 6466.38 6585.31 223.29 o 6 6 0 2598.29 2742.79 98.89 o 8 6 0 2318.49 2370.34 118.15 o 10 6 0 1145.24 1094.92 70.66 o 12 6 0 560.20 474.98 43.54 o 14 6 0 401.66 377.41 43.02 o 16 6 0 62.23 75.13 27.43 o 18 6 0 24.31 38.03 26.39 o 20 6 0 24.27 42.19 28.89 o 22 6 0 16.55 0.73 27.43 o 1 7 0 1614.91 1512.06 57.42 o 3 7 0 536.86 519.28 28.70 o 5 7 0 1049.35 1052.17 44.01 o 7 7 0 342.57 320.67 32.73 o 9 7 0 859.73 778.61 56.11 o 11 7 0 1972.84 1641.09 103.29 o 13 7 0 28.58 52.79 20.68 o 15 7 0 161.57 187.46 32.21 o 17 7 0 101.15 102.04 30.03 o 19 7 0 18.61 19.74 26.91 o 21 7 0 11.90 1.04 27.95 o 0 8 0 2308.74 2043.02 108.90 o 2 8 0 182.28 192.39 27.64 o 4 8 0 1974.88 1713.98 67.26 o 6 8 0 269.28 318.95 26.50 o 8 8 0 983.94 901.54 58.09 o 10 8 0 236.88 226.22 31.59 o 12 8 0 707.57 675.74 56.22 o 14 8 0 474.97 430.20 46.55 o 16 8 0 15.91 28.89 23.80 o 18 8 0 93.99 117.63 32.21 o 20 8 0 5.44 18.60 26.50 o 1 9 0 1159.79 1190.97 52.50 o 3 9 0 1549.83 1499.98 63.04 o 5 9 0 2375.95 2495.97 132.96 o 7 9 0 589.73 483.04 59.02 o 9 9 0 1150.57 1306.80 82.09 o 11 9 0 58.01 47.28 22.45 o 13 9 0 470.02 458.56 48.42 o 15 9 0 23.69 58.29 27.64 o 17 9 0 148.25 141.84 34.91 o 19 9 0 9.06 -1.14 25.25 o 0 10 0 1717.17 1789.47 107.65 o 2 10 0 61.22 53.50 13.94 o 4 10 0 614.49 644.23 35.01 o 6 10 0 179.21 168.72 24.58 o 8 10 0 465.43 513.43 48.01 o 10 10 0 275.74 272.87 37.62 o 12 10 0 111.22 121.58 30.13 o 14 10 0 116.88 157.43 33.88 o 16 10 0 9.38 30.13 26.71 o 1 11 0 538.68 475.71 31.81 o 3 11 0 291.73 288.17 27.64 o 5 11 0 292.16 323.45 27.43 o 7 11 0 71.47 118.57 19.43 o 6 12 0 205.83 263.42 38.97 o -6 -14 1 113.94 88.23 27.07 o -4 -14 1 118.68 117.92 25.71 o -2 -14 1 260.53 242.01 31.15 o 0 -14 1 23.34 20.57 31.38 o 2 -14 1 278.56 284.41 48.01 o 4 -14 1 10.44 6.03 30.86 o 6 -14 1 64.40 57.78 36.99 o -11 -13 1 112.90 97.08 28.70 o -9 -13 1 6.36 25.43 22.16 o -7 -13 1 135.65 145.79 37.62 o -5 -13 1 66.54 80.47 23.33 o -3 -13 1 165.87 179.61 35.69 o -1 -13 1 240.52 254.92 28.63 o 1 -13 1 172.20 139.03 37.72 o 3 -13 1 253.08 206.99 41.56 o 5 -13 1 43.24 38.45 31.59 o 7 -13 1 225.85 266.22 46.97 o 9 -13 1 7.25 23.01 19.09 o -14 -12 1 2.56 -8.94 30.03 o -12 -12 1 168.48 261.19 106.46 o -10 -12 1 65.97 84.80 24.94 o -8 -12 1 149.85 203.10 27.98 o -6 -12 1 447.27 497.92 36.48 o -4 -12 1 424.22 421.89 34.42 o -2 -12 1 447.67 442.55 45.10 o 0 -12 1 26.50 43.07 17.83 o 2 -12 1 448.05 482.11 59.13 o 4 -12 1 74.21 78.45 31.49 o 6 -12 1 255.60 327.53 47.18 o 8 -12 1 58.97 90.20 33.98 o 10 -12 1 86.18 117.03 29.26 o 12 -12 1 97.30 154.94 32.18 o -15 -11 1 163.91 128.12 40.01 o -13 -11 1 13.74 52.79 31.38 o -11 -11 1 313.68 242.22 40.73 o -9 -11 1 3.86 13.78 17.49 o -7 -11 1 309.96 337.40 34.34 o -5 -11 1 186.79 178.86 21.64 o -3 -11 1 677.66 720.52 39.20 o -1 -11 1 215.47 258.78 25.14 o 1 -11 1 494.62 470.83 32.51 o 3 -11 1 399.79 493.67 33.18 o 5 -11 1 458.18 446.93 50.09 o 7 -11 1 173.23 181.53 37.30 o 9 -11 1 113.46 96.07 17.05 o 11 -11 1 160.85 173.16 20.09 o 13 -11 1 7.02 7.95 14.56 o 15 -11 1 126.43 125.41 43.33 o -18 -10 1 8.04 22.81 22.67 o -16 -10 1 47.38 10.50 20.78 o -14 -10 1 13.63 26.09 19.22 o -12 -10 1 124.45 127.15 22.61 o -10 -10 1 260.78 243.66 25.75 o -8 -10 1 437.25 413.13 43.30 o -6 -10 1 260.19 262.70 24.67 o -4 -10 1 207.86 247.80 22.26 o -2 -10 1 593.53 592.75 34.34 o 0 -10 1 36.03 22.21 13.34 o 2 -10 1 826.63 789.49 54.61 o 4 -10 1 108.63 148.68 19.81 o 6 -10 1 713.41 691.33 61.00 o 8 -10 1 133.83 156.49 32.00 o 10 -10 1 218.93 202.62 21.12 o 12 -10 1 100.29 93.19 16.18 o 14 -10 1 49.53 32.85 20.26 o 16 -10 1 27.13 49.63 23.57 o -19 -9 1 21.05 1.14 21.27 o -17 -9 1 24.89 40.29 21.93 o -15 -9 1 220.63 240.09 29.13 o -13 -9 1 108.00 148.01 34.91 o -11 -9 1 62.15 99.98 19.03 o -9 -9 1 183.59 174.37 14.59 o -7 -9 1 1548.81 1640.74 45.70 o -5 -9 1 1101.44 954.83 53.20 o -3 -9 1 2250.02 2074.78 153.06 o -1 -9 1 581.05 585.89 31.95 o 1 -9 1 717.05 676.49 28.66 o 3 -9 1 1390.22 1253.31 67.80 o 5 -9 1 775.53 743.80 54.97 o 7 -9 1 1780.08 1848.91 110.15 o 9 -9 1 293.00 290.35 19.41 o 11 -9 1 273.11 342.50 21.54 o 13 -9 1 12.55 11.82 12.41 o 15 -9 1 112.20 127.57 25.53 o 17 -9 1 18.77 -4.02 20.64 o -20 -8 1 4.04 -1.65 20.50 o -18 -8 1 28.47 25.99 21.41 o -16 -8 1 227.33 269.10 30.86 o -14 -8 1 291.39 223.91 26.16 o -12 -8 1 553.88 596.99 36.84 o -10 -8 1 478.92 499.41 33.02 o -8 -8 1 1742.54 1664.58 44.78 o -6 -8 1 1482.94 1390.14 58.22 o -4 -8 1 1579.18 1623.04 61.72 o -2 -8 1 3561.61 3493.52 117.05 o 0 -8 1 165.57 194.31 14.05 o 2 -8 1 4366.54 4261.65 206.40 o 4 -8 1 745.57 790.15 57.26 o 8 -8 1 221.58 226.01 32.84 o 10 -8 1 154.00 180.79 21.50 o 12 -8 1 126.66 148.41 15.62 o 14 -8 1 225.88 163.86 25.04 o 16 -8 1 109.42 148.61 26.16 o 18 -8 1 10.21 21.97 21.82 o -21 -7 1 62.77 70.56 34.19 o -19 -7 1 32.68 39.71 21.15 o -17 -7 1 86.07 97.88 22.74 o -15 -7 1 80.99 90.55 20.76 o -13 -7 1 1140.34 1257.80 58.12 o -11 -7 1 693.84 602.28 37.55 o -9 -7 1 337.65 338.06 25.64 o -7 -7 1 4336.13 4414.74 102.53 o -5 -7 1 262.43 260.51 28.16 o -3 -7 1 4567.23 4697.00 124.99 o -1 -7 1 1319.47 1243.34 45.76 o 1 -7 1 3379.72 3392.24 92.68 o 3 -7 1 2015.94 2133.39 70.71 o 5 -7 1 1634.00 1622.86 61.57 o 7 -7 1 2050.69 2103.70 110.15 o 9 -7 1 245.31 272.36 16.54 o 11 -7 1 1245.44 1363.92 41.73 o 13 -7 1 269.25 316.80 28.62 o 15 -7 1 28.99 34.44 18.33 o 17 -7 1 51.00 58.13 22.08 o 19 -7 1 21.77 28.71 22.03 o -22 -6 1 9.66 19.95 31.49 o -20 -6 1 139.56 126.05 36.78 o -18 -6 1 8.78 21.72 19.35 o -16 -6 1 206.44 240.30 37.77 o -14 -6 1 140.20 121.61 20.89 o -12 -6 1 2651.56 2555.33 95.08 o -10 -6 1 1886.89 1787.67 72.94 o -8 -6 1 308.38 287.75 21.59 o -6 -6 1 1824.90 1706.69 42.45 o -4 -6 1 761.46 798.38 36.29 o -2 -6 1 2148.77 2102.92 78.18 o 0 -6 1 139.48 142.22 27.95 o 2 -6 1 1847.21 1857.40 65.74 o 4 -6 1 696.03 777.04 33.60 o 6 -6 1 3023.01 2946.54 97.32 o 8 -6 1 30.60 30.83 6.59 o 10 -6 1 2788.33 2839.28 73.22 o 12 -6 1 1675.42 1470.55 72.74 o 14 -6 1 684.57 701.06 42.77 o 16 -6 1 177.83 213.86 47.12 o 18 -6 1 65.99 61.42 22.62 o 20 -6 1 76.67 111.23 26.63 o -23 -5 1 25.70 18.18 33.04 o -21 -5 1 74.72 83.34 34.60 o -19 -5 1 239.88 234.53 41.56 o -17 -5 1 17.64 28.17 17.06 o -15 -5 1 1129.63 1035.38 52.53 o -13 -5 1 114.43 121.67 18.80 o -11 -5 1 695.53 620.89 36.63 o -9 -5 1 975.64 881.65 41.79 o -7 -5 1 3299.17 3201.68 106.77 o -5 -5 1 126.76 155.02 11.54 o -3 -5 1 4939.02 5133.77 159.35 o -1 -5 1 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