#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2211645.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_2211645_Fobs loop_ _publ_author_name 'Zhang, Ye' 'Pan, Ying-Ming' 'Wang, Heng-Shan' 'Wu, Qiang' 'Zhang, Yong' _publ_section_title ; Methyl 12-chlorodehydroabietate ; _journal_coeditor_code WK2031 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o5425 _journal_page_last o5426 _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 102.760 _cell_angle_gamma 90.000 _cell_length_a 13.6507 _cell_length_b 6.0856 _cell_length_c 23.1199 _exptl_crystal_F_000 752.00 _reflns_d_resolution_high 0.8301 _[local]_cod_data_source_file wk2031Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' w051217a in C2' _shelx_refln_list_code 4 _shelx_f_calc_maximum 145.64 _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 1 -7 0 17.17 21.09 6.14 o 3 -7 0 225.79 222.11 14.46 o 0 -6 0 928.03 909.18 33.33 o 2 -6 0 264.22 240.97 13.68 o 4 -6 0 278.07 220.57 12.99 o 6 -6 0 81.13 63.85 14.89 o 8 -6 0 267.28 338.62 43.14 o 1 -5 0 179.38 192.48 8.15 o 3 -5 0 1272.83 1299.30 18.01 o 5 -5 0 494.19 500.53 14.72 o 7 -5 0 318.88 297.08 17.12 o 9 -5 0 530.34 541.23 35.39 o 11 -5 0 39.64 32.47 15.05 o 0 -4 0 1203.88 1227.94 20.60 o 2 -4 0 1518.84 1550.87 17.41 o 4 -4 0 816.07 812.56 14.05 o 6 -4 0 163.42 138.78 9.63 o 8 -4 0 4.31 11.20 15.22 o 10 -4 0 339.21 347.55 43.64 o 12 -4 0 705.76 705.75 66.05 o 1 -3 0 249.16 217.30 7.68 o 3 -3 0 321.37 309.92 8.97 o 5 -3 0 1699.08 1695.09 22.03 o 7 -3 0 366.95 338.87 14.69 o 9 -3 0 235.88 207.49 13.66 o 11 -3 0 21.72 10.05 9.13 o 13 -3 0 270.31 234.24 49.74 o 0 -2 0 3429.88 3324.61 23.81 o 2 -2 0 5770.16 5636.52 46.63 o 4 -2 0 48.68 61.39 8.80 o 6 -2 0 30.33 45.28 4.79 o 8 -2 0 324.52 328.26 13.22 o 10 -2 0 63.51 58.82 7.14 o 12 -2 0 567.14 551.87 45.76 o 14 -2 0 244.11 253.40 25.74 o 1 -1 0 6771.90 6731.40 39.36 o 3 -1 0 6303.71 6134.78 36.83 o 5 -1 0 4669.54 4587.24 63.35 o 7 -1 0 40.92 36.11 7.29 o 9 -1 0 335.66 359.08 14.95 o 11 -1 0 181.13 151.64 14.87 o 13 -1 0 182.38 170.48 24.35 o 15 -1 0 83.52 80.17 30.91 o 2 0 0 2.27 24.15 4.31 o 4 0 0 1296.25 1128.35 15.69 o 6 0 0 2689.06 3297.30 34.08 o 8 0 0 26.93 28.60 5.82 o 10 0 0 1021.87 1010.05 22.56 o 12 0 0 2388.02 2250.14 75.47 o 14 0 0 154.40 169.36 20.90 o 16 0 0 49.23 52.65 13.46 o 1 1 0 6727.04 6687.11 38.90 o 3 1 0 6368.55 6143.05 61.32 o 5 1 0 4675.05 4608.15 45.11 o 7 1 0 41.87 40.60 5.03 o 9 1 0 342.36 345.52 14.41 o 11 1 0 176.66 127.19 10.06 o 13 1 0 169.74 145.19 18.76 o 15 1 0 88.42 83.50 16.82 o 2 2 0 5847.17 5723.28 37.19 o 4 2 0 40.25 54.79 5.44 o 6 2 0 29.58 44.32 7.34 o 8 2 0 323.81 306.68 12.74 o 10 2 0 67.07 60.82 10.52 o 12 2 0 577.64 567.26 22.50 o 14 2 0 240.10 250.80 28.09 o 3 3 0 296.41 290.04 8.44 o 5 3 0 1707.55 1753.17 30.15 o 7 3 0 363.41 336.10 14.45 o 9 3 0 235.62 213.57 14.02 o 11 3 0 25.01 28.77 7.40 o 13 3 0 256.80 221.79 32.77 o 4 4 0 845.17 882.34 40.33 o 6 4 0 162.33 158.93 8.85 o 8 4 0 4.36 8.43 3.17 o 10 4 0 346.76 358.07 21.49 o 12 4 0 698.83 710.45 54.56 o 5 5 0 482.60 484.43 30.62 o 7 5 0 321.85 326.22 24.29 o 9 5 0 528.24 558.04 54.41 o 11 5 0 39.63 72.50 26.69 o 8 6 0 266.94 301.26 32.47 o -3 -7 1 123.55 93.98 10.44 o -1 -7 1 44.20 44.95 10.32 o 1 -7 1 145.55 125.51 11.00 o 3 -7 1 85.20 86.00 10.30 o -8 -6 1 106.15 149.59 27.72 o -6 -6 1 9.48 17.70 3.30 o -4 -6 1 69.83 49.17 6.79 o -2 -6 1 31.60 19.09 2.25 o 0 -6 1 9.69 9.22 2.57 o 2 -6 1 329.12 304.69 12.45 o 4 -6 1 298.20 284.21 14.56 o 6 -6 1 25.89 19.47 6.23 o 8 -6 1 130.78 136.84 22.39 o -11 -5 1 86.91 98.95 29.95 o -9 -5 1 207.04 178.74 14.83 o -7 -5 1 282.04 266.34 14.04 o -5 -5 1 14.80 15.68 3.84 o -3 -5 1 274.68 283.64 12.23 o -1 -5 1 992.66 1060.69 14.83 o 1 -5 1 134.23 135.68 6.59 o 3 -5 1 105.49 102.84 5.77 o 5 -5 1 153.15 152.65 10.82 o 7 -5 1 510.94 465.24 18.35 o 9 -5 1 33.34 23.53 12.60 o 11 -5 1 242.49 203.17 24.76 o -12 -4 1 185.27 193.54 42.77 o -10 -4 1 904.93 911.81 38.07 o -8 -4 1 716.99 712.35 24.31 o -6 -4 1 332.12 323.74 13.95 o -4 -4 1 80.45 73.57 7.40 o -2 -4 1 873.80 857.55 12.46 o 0 -4 1 821.57 843.04 11.05 o 2 -4 1 1975.46 2039.46 22.40 o 4 -4 1 786.28 796.78 14.71 o 6 -4 1 2069.53 2101.53 21.89 o 8 -4 1 1251.92 1238.33 36.47 o 10 -4 1 871.96 847.57 31.02 o 12 -4 1 550.77 523.37 30.05 o -13 -3 1 658.10 742.72 45.52 o -11 -3 1 984.65 1014.67 31.81 o -9 -3 1 100.57 106.76 9.57 o -7 -3 1 689.46 681.44 16.29 o -5 -3 1 277.17 273.23 12.09 o -3 -3 1 3007.83 3047.79 39.92 o -1 -3 1 1313.45 1420.17 10.92 o 1 -3 1 2603.01 2710.21 16.11 o 3 -3 1 3229.68 3369.54 23.33 o 5 -3 1 291.85 275.96 12.22 o 7 -3 1 183.02 196.44 10.26 o 9 -3 1 128.53 129.88 9.90 o 11 -3 1 277.94 288.93 19.40 o 13 -3 1 150.80 177.10 34.69 o -14 -2 1 38.21 22.43 13.94 o -12 -2 1 87.48 124.10 26.56 o -10 -2 1 261.97 262.57 13.16 o -8 -2 1 183.05 187.55 10.08 o -6 -2 1 2168.67 2285.65 29.62 o -4 -2 1 215.63 184.40 7.70 o -2 -2 1 263.88 203.13 6.47 o 0 -2 1 2118.53 1991.26 16.27 o 2 -2 1 452.17 494.00 10.73 o 4 -2 1 70.87 56.66 4.05 o 6 -2 1 1871.83 1947.36 36.46 o 8 -2 1 26.48 33.73 4.61 o 10 -2 1 99.78 97.00 9.88 o 12 -2 1 247.58 251.86 17.28 o 14 -2 1 0.97 6.30 9.59 o -15 -1 1 148.89 177.87 18.39 o -13 -1 1 1461.28 1376.04 56.36 o -11 -1 1 596.96 548.76 21.40 o -9 -1 1 279.63 272.13 12.74 o -7 -1 1 426.01 463.47 12.31 o -5 -1 1 494.75 496.03 12.72 o -3 -1 1 1031.34 1046.31 15.85 o -1 -1 1 18519.97 17567.98 137.83 o 1 -1 1 10693.24 10494.49 52.16 o 3 -1 1 2542.95 2384.12 34.82 o 5 -1 1 2820.00 2681.89 27.88 o 7 -1 1 3058.05 3261.39 57.09 o 9 -1 1 46.05 39.62 6.48 o 11 -1 1 235.99 235.79 19.69 o 13 -1 1 3.48 17.40 4.71 o 15 -1 1 167.83 224.63 22.06 o -16 0 1 115.05 119.11 16.14 o -14 0 1 15.55 7.80 15.57 o -12 0 1 51.72 48.47 7.71 o -10 0 1 159.46 148.72 12.13 o -8 0 1 304.48 452.08 14.18 o -6 0 1 2292.74 2430.84 27.62 o -4 0 1 1882.00 1826.22 21.01 o 2 0 1 11147.46 10978.83 55.17 o 4 0 1 16430.90 16228.41 129.68 o 6 0 1 121.21 165.96 7.81 o 8 0 1 1235.48 1087.61 24.33 o 10 0 1 130.97 124.16 11.32 o 12 0 1 78.26 58.15 9.23 o 14 0 1 1143.51 1043.90 62.10 o -15 1 1 143.48 169.11 34.10 o -13 1 1 1469.77 1506.63 74.90 o -11 1 1 579.77 564.42 16.92 o -9 1 1 288.12 265.42 12.88 o -7 1 1 430.18 476.35 12.44 o -5 1 1 491.84 495.98 11.45 o -3 1 1 1003.75 984.77 12.85 o -1 1 1 18537.53 17506.36 103.77 o 1 1 1 10538.73 10463.62 105.12 o 3 1 1 2579.70 2391.10 24.17 o 5 1 1 2882.66 2731.58 28.29 o 7 1 1 3120.06 3430.52 59.79 o 9 1 1 49.14 37.02 10.18 o 11 1 1 238.17 243.02 19.77 o 13 1 1 4.53 16.92 6.58 o 15 1 1 169.04 164.23 19.86 o -14 2 1 36.91 32.11 7.35 o -12 2 1 88.37 105.73 15.78 o -10 2 1 257.50 271.08 13.70 o -8 2 1 191.69 191.33 10.12 o -6 2 1 2159.47 2255.11 34.70 o -4 2 1 214.17 200.05 6.50 o -2 2 1 264.72 204.73 6.50 o 2 2 1 423.10 499.70 13.66 o 4 2 1 71.76 64.44 3.85 o 6 2 1 1833.40 1904.21 35.49 o 8 2 1 22.67 28.16 4.40 o 10 2 1 99.58 112.89 9.60 o 12 2 1 243.06 288.98 23.73 o 14 2 1 0.46 8.44 13.64 o -13 3 1 650.69 732.90 41.23 o -11 3 1 967.75 999.36 31.21 o -9 3 1 109.15 107.42 11.24 o -7 3 1 688.42 680.85 15.45 o -5 3 1 275.38 267.94 14.82 o -3 3 1 3023.48 3032.63 22.02 o 1 3 1 2582.09 2695.19 40.33 o 3 3 1 3278.51 3488.51 46.11 o 5 3 1 311.55 296.56 13.75 o 7 3 1 196.52 206.76 10.31 o 9 3 1 124.45 126.78 8.75 o 11 3 1 279.33 281.94 18.05 o 13 3 1 155.47 162.14 20.46 o -12 4 1 193.45 215.27 34.54 o -10 4 1 906.84 944.17 38.84 o -8 4 1 721.50 742.14 24.27 o -6 4 1 333.11 325.80 13.74 o -4 4 1 77.09 85.79 6.67 o 2 4 1 1928.03 1881.25 54.56 o 4 4 1 812.19 863.45 25.15 o 6 4 1 2039.84 2196.90 88.95 o 8 4 1 1272.96 1296.94 47.73 o 10 4 1 868.81 926.56 33.06 o 12 4 1 545.66 598.96 48.18 o -11 5 1 83.11 83.02 15.86 o -9 5 1 216.48 227.46 21.87 o -7 5 1 277.75 288.05 21.66 o -5 5 1 15.00 16.90 5.04 o 5 5 1 150.87 153.34 19.32 o 7 5 1 498.62 491.12 29.09 o 9 5 1 34.81 57.44 19.27 o 11 5 1 241.68 199.70 30.10 o -8 6 1 102.82 94.74 25.65 o 6 6 1 24.76 17.64 6.38 o 8 6 1 127.94 154.49 20.16 o -3 -7 2 423.39 412.17 24.46 o -1 -7 2 24.43 25.56 9.05 o 1 -7 2 17.79 14.97 4.44 o 3 -7 2 43.84 28.61 9.35 o -8 -6 2 76.50 65.38 22.54 o -6 -6 2 14.59 13.64 4.66 o -4 -6 2 146.86 130.23 10.25 o -2 -6 2 193.31 159.74 9.98 o 0 -6 2 106.39 96.99 6.45 o 2 -6 2 12.17 14.66 2.65 o 4 -6 2 294.07 290.30 14.17 o 6 -6 2 388.33 386.82 27.06 o 8 -6 2 43.20 49.96 21.94 o -11 -5 2 71.57 40.33 25.50 o -9 -5 2 222.29 275.56 66.42 o -7 -5 2 977.36 932.73 28.51 o -5 -5 2 544.28 520.16 14.64 o -3 -5 2 59.25 65.12 4.07 o -1 -5 2 349.85 326.13 11.29 o 1 -5 2 75.51 69.95 4.28 o 3 -5 2 532.87 530.51 11.95 o 5 -5 2 12.50 11.73 4.67 o 7 -5 2 0.57 6.37 3.53 o 9 -5 2 837.23 830.39 61.30 o 11 -5 2 19.19 14.54 7.76 o -12 -4 2 269.14 264.82 24.36 o -10 -4 2 468.81 415.87 23.21 o -8 -4 2 404.70 394.82 16.20 o -6 -4 2 1169.25 1168.61 21.68 o -4 -4 2 592.00 637.83 12.51 o -2 -4 2 910.81 936.61 15.05 o 0 -4 2 121.64 115.11 5.07 o 2 -4 2 429.18 430.57 11.66 o 4 -4 2 2236.96 2292.93 27.72 o 6 -4 2 1944.03 1920.65 23.15 o 8 -4 2 1377.78 1301.86 54.77 o 10 -4 2 8.48 8.84 7.92 o 12 -4 2 79.72 60.76 26.39 o -13 -3 2 555.66 497.03 34.91 o -11 -3 2 315.84 313.04 23.57 o -9 -3 2 1014.28 1019.37 23.37 o -7 -3 2 236.93 209.59 10.70 o -5 -3 2 670.99 649.41 16.58 o -3 -3 2 316.26 357.46 8.85 o -1 -3 2 2588.06 2729.02 21.00 o 1 -3 2 671.76 719.56 10.52 o 3 -3 2 339.38 322.85 8.52 o 5 -3 2 1624.14 1564.17 15.69 o 7 -3 2 392.77 398.46 15.08 o 9 -3 2 131.51 119.41 8.65 o 11 -3 2 230.97 227.86 19.97 o 13 -3 2 133.79 148.31 24.17 o -14 -2 2 439.06 449.40 33.56 o -12 -2 2 1147.93 1141.43 39.87 o -10 -2 2 524.86 507.61 20.17 o -8 -2 2 372.62 351.11 14.02 o -6 -2 2 1731.14 1699.63 28.38 o -4 -2 2 796.46 824.46 12.67 o -2 -2 2 939.59 868.64 12.47 o 0 -2 2 2735.08 2787.65 22.93 o 2 -2 2 3350.78 3105.14 21.72 o 4 -2 2 797.01 754.36 11.13 o 6 -2 2 1702.94 1661.19 31.66 o 8 -2 2 1009.01 984.60 18.77 o 10 -2 2 172.72 158.05 12.07 o 12 -2 2 68.67 49.15 7.29 o 14 -2 2 62.09 34.95 13.15 o -15 -1 2 128.52 162.42 18.24 o -13 -1 2 325.81 295.59 20.24 o -11 -1 2 403.69 375.68 14.16 o -9 -1 2 1653.32 1695.05 32.47 o -7 -1 2 1032.94 924.78 16.39 o -5 -1 2 37.89 31.49 4.55 o -3 -1 2 4922.01 4813.26 30.92 o -1 -1 2 1855.45 1889.35 19.47 o 1 -1 2 16609.30 16269.64 78.80 o 3 -1 2 4012.84 3869.10 29.40 o 5 -1 2 3349.78 3559.91 34.37 o 7 -1 2 565.57 663.95 16.51 o 9 -1 2 629.11 612.30 16.66 o 11 -1 2 169.46 176.12 13.37 o 13 -1 2 322.48 241.25 22.37 o 15 -1 2 94.96 87.41 17.82 o -16 0 2 19.69 18.38 11.69 o -14 0 2 14.08 19.62 9.27 o -12 0 2 927.25 908.10 31.41 o -10 0 2 572.62 540.10 15.71 o -8 0 2 7.54 -4.87 4.87 o -6 0 2 84.64 111.78 6.60 o -4 0 2 12134.52 11878.25 65.28 o -2 0 2 344.76 319.22 8.84 o 2 0 2 3624.84 3744.58 23.37 o 4 0 2 2941.04 2679.39 26.04 o 6 0 2 11882.28 12497.27 106.35 o 8 0 2 770.21 664.08 15.26 o 10 0 2 144.99 142.06 10.34 o 12 0 2 2485.37 2339.70 72.97 o 14 0 2 21.53 18.75 9.02 o -15 1 2 129.42 174.24 27.50 o -13 1 2 339.66 366.62 28.87 o -11 1 2 398.45 372.11 15.06 o -9 1 2 1692.37 1681.65 27.91 o -7 1 2 1011.18 922.10 16.73 o -5 1 2 32.39 26.44 4.32 o -3 1 2 4920.02 4715.02 29.96 o -1 1 2 1883.03 1930.74 27.36 o 1 1 2 16563.87 16221.93 155.83 o 3 1 2 3944.71 3752.12 34.07 o 5 1 2 3230.86 3421.21 33.63 o 7 1 2 564.10 700.86 17.42 o 9 1 2 631.14 612.89 19.05 o 11 1 2 176.69 189.35 12.72 o 13 1 2 322.19 264.97 29.78 o 15 1 2 92.33 90.58 25.72 o -14 2 2 441.87 447.14 37.88 o -12 2 2 1127.91 1104.55 38.98 o -10 2 2 531.26 509.35 19.68 o -8 2 2 362.19 334.92 14.18 o -6 2 2 1754.81 1719.01 26.03 o -4 2 2 784.46 836.74 12.54 o -2 2 2 942.17 868.40 11.94 o 0 2 2 2687.69 2716.17 23.17 o 2 2 2 3337.25 3070.13 59.38 o 4 2 2 804.65 745.10 11.68 o 6 2 2 1719.03 1645.72 31.45 o 8 2 2 1027.13 1024.36 19.01 o 10 2 2 162.55 139.52 18.07 o 12 2 2 69.24 72.64 20.61 o 14 2 2 61.49 37.41 14.53 o -13 3 2 576.32 541.25 30.22 o -11 3 2 306.46 294.99 19.50 o -9 3 2 1039.86 1058.07 24.40 o -7 3 2 221.82 209.38 10.35 o -5 3 2 679.92 661.84 15.79 o -3 3 2 313.66 337.96 11.83 o -1 3 2 2625.25 2709.09 36.55 o 1 3 2 655.98 716.05 18.75 o 3 3 2 327.99 313.62 14.83 o 5 3 2 1607.15 1578.67 71.02 o 7 3 2 407.76 429.82 10.99 o 9 3 2 120.59 117.17 11.05 o 11 3 2 229.16 239.14 20.69 o 13 3 2 133.92 163.68 24.31 o -12 4 2 255.60 277.09 39.73 o -10 4 2 445.67 421.71 20.48 o -8 4 2 421.43 415.30 21.29 o -6 4 2 1163.72 1209.89 22.05 o -4 4 2 595.89 592.37 18.35 o 2 4 2 404.53 376.89 26.91 o 4 4 2 2279.07 2312.08 48.60 o 6 4 2 1920.97 1965.79 41.09 o 8 4 2 1400.89 1354.20 55.81 o 10 4 2 10.22 19.11 6.76 o -11 5 2 74.32 105.86 29.36 o -9 5 2 225.18 277.69 41.36 o -7 5 2 965.85 974.82 36.34 o 3 5 2 547.35 505.26 29.50 o 5 5 2 8.77 11.80 3.76 o 7 5 2 0.94 17.92 14.90 o 9 5 2 829.97 852.67 47.20 o 11 5 2 18.49 15.27 12.31 o -8 6 2 73.04 75.02 22.24 o 6 6 2 385.41 414.09 38.84 o 8 6 2 39.11 49.81 20.16 o -3 -7 3 528.96 524.19 23.98 o -1 -7 3 131.46 128.36 12.11 o 1 -7 3 11.94 14.03 5.72 o 3 -7 3 501.07 507.79 53.89 o -8 -6 3 496.30 520.55 33.07 o -6 -6 3 54.76 47.37 8.46 o -4 -6 3 42.84 42.68 8.14 o -2 -6 3 155.91 156.06 9.95 o 0 -6 3 77.65 57.40 5.10 o 2 -6 3 57.39 38.31 7.61 o 4 -6 3 96.56 83.27 9.19 o 6 -6 3 7.35 12.40 17.64 o 8 -6 3 151.48 156.96 15.38 o -11 -5 3 181.69 166.20 30.10 o -9 -5 3 266.59 296.39 30.34 o -7 -5 3 2128.79 2233.97 87.57 o -5 -5 3 850.92 827.65 18.61 o -3 -5 3 1342.69 1353.08 18.11 o -1 -5 3 152.93 142.53 6.96 o 1 -5 3 110.70 101.89 5.51 o 3 -5 3 1383.63 1416.66 21.81 o 5 -5 3 1614.28 1736.71 47.31 o 7 -5 3 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