#------------------------------------------------------------------------------ #$Date: 2010-11-03 10:57:48 +0200 (Wed, 03 Nov 2010) $ #$Revision: 1704 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2226889.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_2226889_Fobs loop_ _publ_author_name 'Ghalib, Raza Murad' 'Sulaiman, Othman' 'Mehdi, Sayed Hasan' 'Goh, Jia Hao' 'Fun, Hoong-Kun' _publ_section_title ; 2-(4-Methylcyclohex-3-enyl)propan-2-yl N-phenylcarbamate ; _journal_coeditor_code HB5524 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1889 _journal_page_last o1890 _journal_volume 66 _journal_year 2010 _space_group_IT_number 9 _symmetry_space_group_name_Hall 'C -2yc' _symmetry_space_group_name_H-M 'C 1 c 1' _cell_angle_alpha 90.000 _cell_angle_beta 100.964 _cell_angle_gamma 90.000 _cell_length_a 19.3067 _cell_length_b 9.0058 _cell_length_c 8.9521 _exptl_crystal_F_000 592.00 _reflns_d_resolution_high 0.7108 _[local]_cod_data_source_file hb5524Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' tpco1m in Cc (100K)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 194.83 _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+1/2' 'x+1/2, y+1/2, z' 'x+1/2, -y+1/2, 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 4 0 0 1310.59 1507.86 66.41 o 6 0 0 129.79 151.18 10.21 o 8 0 0 1779.98 1939.76 87.67 o 10 0 0 382.29 360.47 16.08 o 12 0 0 484.58 449.92 15.12 o 14 0 0 663.55 725.71 22.70 o 16 0 0 629.03 624.47 17.66 o 18 0 0 301.80 275.95 11.43 o 20 0 0 347.01 403.47 15.28 o 22 0 0 124.04 114.46 8.63 o 24 0 0 309.83 330.64 14.80 o 26 0 0 108.89 132.16 13.86 o 1 1 0 4214.14 5509.94 135.05 o 3 1 0 8280.38 11219.36 276.33 o 5 1 0 4292.70 4808.67 145.92 o 7 1 0 386.29 391.42 15.94 o 9 1 0 370.24 300.01 12.38 o 11 1 0 753.12 774.41 17.97 o 13 1 0 759.32 732.50 19.92 o 15 1 0 93.17 85.89 6.37 o 17 1 0 101.50 107.81 6.36 o 19 1 0 100.42 117.49 11.08 o 21 1 0 2.87 6.18 2.37 o 23 1 0 5.62 4.96 4.04 o 25 1 0 84.38 94.36 5.91 o 2 2 0 7877.39 10402.69 221.62 o 4 2 0 5572.99 6694.63 166.46 o 6 2 0 3096.91 3412.73 59.58 o 8 2 0 97.13 113.48 4.56 o 10 2 0 1237.75 1435.12 30.25 o 12 2 0 337.34 379.95 9.60 o 14 2 0 515.32 486.29 11.64 o 16 2 0 375.20 361.91 9.81 o 18 2 0 62.48 67.18 4.86 o 20 2 0 25.21 28.38 3.66 o 22 2 0 40.70 41.94 3.87 o 24 2 0 71.40 63.82 4.85 o 26 2 0 7.23 4.70 3.58 o 1 3 0 711.01 801.99 47.72 o 3 3 0 1266.16 1347.55 22.72 o 5 3 0 1711.53 1862.16 33.49 o 7 3 0 277.51 370.14 10.45 o 9 3 0 9.49 10.25 1.54 o 11 3 0 299.63 214.82 6.61 o 13 3 0 31.66 50.87 3.35 o 15 3 0 21.49 24.99 3.09 o 17 3 0 115.28 117.69 6.27 o 19 3 0 152.19 154.45 8.89 o 21 3 0 31.04 28.96 3.77 o 23 3 0 41.95 59.79 6.70 o 25 3 0 60.27 38.79 6.75 o 0 4 0 899.26 1035.83 33.76 o 2 4 0 3585.19 4107.44 78.41 o 4 4 0 2534.57 3009.94 71.69 o 6 4 0 3468.77 3888.24 68.85 o 8 4 0 387.93 405.01 17.47 o 10 4 0 146.83 159.60 5.90 o 12 4 0 136.54 150.02 5.26 o 14 4 0 847.44 795.24 16.23 o 16 4 0 777.57 686.25 16.88 o 18 4 0 78.83 87.30 5.59 o 20 4 0 169.76 162.10 7.68 o 22 4 0 177.15 193.41 8.50 o 24 4 0 36.68 48.19 6.14 o 1 5 0 137.75 176.89 6.26 o 3 5 0 2904.99 3077.76 51.23 o 5 5 0 34.85 54.76 3.26 o 7 5 0 271.53 331.94 8.34 o 9 5 0 77.46 71.78 5.05 o 11 5 0 182.74 212.66 6.03 o 13 5 0 645.77 603.10 14.06 o 15 5 0 50.76 45.34 3.89 o 17 5 0 150.63 141.26 7.00 o 19 5 0 54.70 47.54 5.09 o 21 5 0 4.01 -1.65 2.71 o 23 5 0 42.47 24.81 7.11 o 0 6 0 2609.28 2667.39 60.79 o 2 6 0 455.32 550.34 14.48 o 4 6 0 648.83 656.02 14.26 o 6 6 0 343.64 380.65 9.76 o 8 6 0 775.45 716.65 14.96 o 10 6 0 301.08 256.77 8.06 o 12 6 0 179.62 192.99 7.55 o 14 6 0 50.57 51.69 4.70 o 16 6 0 86.77 83.75 10.64 o 18 6 0 1.19 -0.13 2.68 o 20 6 0 71.48 87.32 7.84 o 22 6 0 214.46 220.75 18.01 o 1 7 0 154.61 159.50 6.70 o 3 7 0 458.03 463.20 10.35 o 5 7 0 463.55 476.03 16.56 o 7 7 0 403.92 434.27 13.90 o 9 7 0 43.53 35.44 4.23 o 11 7 0 38.98 41.20 4.94 o 13 7 0 53.29 50.59 5.64 o 15 7 0 81.58 69.11 12.21 o 17 7 0 207.62 193.03 11.77 o 19 7 0 22.59 22.70 4.60 o 21 7 0 175.38 174.38 16.22 o 0 8 0 1209.22 1160.22 56.27 o 2 8 0 276.10 252.36 23.61 o 4 8 0 555.03 519.16 17.72 o 6 8 0 219.38 198.64 9.99 o 8 8 0 50.83 62.85 6.27 o 10 8 0 151.95 159.84 10.16 o 12 8 0 45.27 51.95 5.93 o 14 8 0 76.40 91.13 7.81 o 16 8 0 31.77 43.70 7.26 o 18 8 0 16.21 17.54 8.57 o 20 8 0 589.91 651.96 30.97 o 1 9 0 44.78 41.63 6.25 o 3 9 0 411.82 398.17 17.90 o 5 9 0 41.03 49.07 6.64 o 7 9 0 30.72 25.93 5.86 o 9 9 0 13.75 21.16 9.73 o 11 9 0 178.26 199.04 15.63 o 13 9 0 34.38 42.96 5.76 o 15 9 0 0.64 -3.30 3.00 o 17 9 0 8.36 6.11 4.11 o 2 10 0 10.53 11.29 4.24 o 4 10 0 2.56 1.99 3.43 o 6 10 0 209.88 225.30 17.22 o 8 10 0 169.36 182.35 15.89 o 10 10 0 9.33 11.42 6.37 o 12 10 0 26.55 16.95 5.78 o 14 10 0 17.11 18.82 5.29 o 16 10 0 124.34 165.56 19.68 o 1 11 0 260.53 264.68 14.64 o 3 11 0 7.14 16.91 8.68 o 5 11 0 146.09 181.70 13.64 o 7 11 0 142.94 130.34 15.75 o 9 11 0 52.66 63.16 11.64 o 11 11 0 83.14 74.87 13.79 o 13 11 0 10.27 12.06 7.98 o 0 12 0 42.69 42.50 9.96 o 2 12 0 1.69 2.11 5.60 o 4 12 0 214.32 209.89 13.93 o 6 12 0 89.97 93.87 10.14 o 8 12 0 6.52 9.16 4.96 o -25 1 1 39.39 39.50 4.16 o -23 1 1 298.15 284.80 9.31 o -21 1 1 500.08 517.42 13.08 o -19 1 1 25.60 31.22 3.14 o -17 1 1 116.62 111.27 5.70 o -15 1 1 446.82 452.73 10.09 o -13 1 1 432.44 442.59 11.66 o -11 1 1 809.72 868.43 16.29 o -9 1 1 372.38 423.95 9.21 o -7 1 1 67.68 41.53 5.97 o -5 1 1 213.94 196.94 12.85 o -3 1 1 5459.98 6795.49 204.62 o -1 1 1 9274.87 13185.04 558.67 o 1 1 1 3616.92 3960.11 119.53 o 3 1 1 37958.46 -3.02 1.51 o 5 1 1 9794.81 12062.42 366.07 o 7 1 1 98.07 92.63 9.74 o 9 1 1 163.57 182.97 12.75 o 11 1 1 2.25 7.10 1.52 o 13 1 1 97.10 130.94 5.23 o 15 1 1 150.82 151.14 5.45 o 17 1 1 143.49 155.53 7.57 o 19 1 1 649.65 649.72 16.23 o 21 1 1 515.46 516.19 13.75 o 23 1 1 230.26 261.90 17.06 o 25 1 1 32.70 27.72 5.01 o -26 2 1 49.19 41.12 4.35 o -24 2 1 5.93 4.96 2.55 o -22 2 1 96.73 96.08 5.70 o -20 2 1 31.75 37.95 6.14 o -18 2 1 361.05 334.83 9.23 o -16 2 1 62.61 57.28 5.58 o -14 2 1 347.41 369.07 9.68 o -12 2 1 433.02 434.01 9.52 o -10 2 1 69.18 79.18 3.48 o -8 2 1 1052.18 1200.70 22.35 o -6 2 1 327.12 296.07 30.95 o -4 2 1 298.51 310.93 8.68 o -2 2 1 219.03 198.13 8.29 o 0 2 1 2021.23 2128.03 65.22 o 2 2 1 1604.54 1583.93 49.22 o 4 2 1 10654.23 13843.97 341.34 o 6 2 1 1521.74 1650.51 33.73 o 8 2 1 2178.05 2414.36 40.06 o 10 2 1 100.43 57.62 6.19 o 12 2 1 54.80 49.35 3.06 o 14 2 1 573.38 564.32 12.05 o 16 2 1 232.00 241.21 7.27 o 18 2 1 263.96 246.42 8.34 o 20 2 1 224.13 250.63 10.03 o 22 2 1 97.55 106.57 9.98 o 24 2 1 82.34 61.02 6.70 o -25 3 1 1.71 7.19 2.67 o -23 3 1 26.22 28.34 3.56 o -21 3 1 98.58 91.91 5.52 o -19 3 1 333.85 288.53 8.79 o -17 3 1 88.26 85.84 5.36 o -15 3 1 679.64 705.21 15.71 o -13 3 1 397.35 391.04 9.41 o -11 3 1 209.72 231.05 6.19 o -9 3 1 1844.45 2015.23 34.02 o -7 3 1 1278.78 1467.15 23.66 o -5 3 1 1386.03 1422.88 28.99 o -3 3 1 2515.66 2659.33 75.87 o -1 3 1 1191.68 1279.32 82.08 o 1 3 1 3618.81 3898.11 96.43 o 3 3 1 1897.62 2056.20 64.16 o 5 3 1 5171.33 5785.98 92.80 o 7 3 1 2702.17 2986.60 49.38 o 9 3 1 804.80 883.23 15.44 o 11 3 1 193.92 218.77 6.29 o 13 3 1 200.05 181.53 5.75 o 15 3 1 346.45 338.14 10.36 o 17 3 1 1400.79 1380.59 25.96 o 19 3 1 378.69 355.51 10.60 o 21 3 1 54.63 56.73 7.24 o 23 3 1 43.97 49.28 7.30 o 25 3 1 239.93 265.52 14.76 o -24 4 1 21.39 27.68 3.64 o -22 4 1 20.52 24.07 3.36 o -20 4 1 247.74 243.37 9.24 o -18 4 1 177.70 205.80 8.04 o -16 4 1 198.85 198.06 10.03 o -14 4 1 228.01 215.61 6.95 o -12 4 1 169.41 175.91 6.85 o -10 4 1 9.65 9.16 2.29 o -8 4 1 378.83 414.34 8.54 o -6 4 1 26.92 48.38 2.57 o -4 4 1 1561.59 1650.17 26.34 o -2 4 1 257.58 256.89 7.16 o 0 4 1 476.89 483.27 10.31 o 2 4 1 270.42 324.34 14.08 o 4 4 1 51.91 63.13 2.75 o 6 4 1 1671.06 1673.55 28.97 o 8 4 1 140.15 138.98 7.35 o 10 4 1 53.28 59.07 6.45 o 12 4 1 168.92 112.90 6.38 o 14 4 1 135.81 179.73 9.78 o 16 4 1 492.56 432.16 11.77 o 18 4 1 171.92 206.77 12.50 o 20 4 1 49.27 52.32 6.95 o 22 4 1 34.45 37.01 11.08 o 24 4 1 35.86 48.86 9.07 o -23 5 1 30.21 20.57 3.38 o -21 5 1 32.55 36.77 4.22 o -19 5 1 9.92 11.79 4.57 o -17 5 1 325.34 319.67 10.25 o -15 5 1 243.53 226.28 7.93 o -13 5 1 1030.11 917.10 19.40 o -11 5 1 276.61 301.12 7.83 o -9 5 1 497.15 489.31 9.65 o -7 5 1 105.65 113.28 4.31 o -5 5 1 709.44 771.80 21.80 o -3 5 1 765.86 789.17 24.16 o -1 5 1 78.11 94.15 6.33 o 1 5 1 129.84 119.60 5.21 o 3 5 1 532.01 482.62 16.56 o 5 5 1 1414.61 1535.06 27.16 o 7 5 1 224.70 222.45 6.09 o 9 5 1 396.80 357.54 8.73 o 11 5 1 408.59 426.30 10.26 o 13 5 1 415.29 357.87 9.41 o 15 5 1 278.51 241.00 8.74 o 17 5 1 361.93 352.65 13.73 o 19 5 1 136.04 112.33 12.03 o 21 5 1 25.27 36.32 7.63 o 23 5 1 64.29 72.92 11.96 o -22 6 1 87.67 106.24 7.70 o -20 6 1 3.34 5.78 3.12 o -18 6 1 25.92 21.36 3.28 o -16 6 1 311.53 325.97 10.40 o -14 6 1 129.94 128.77 6.64 o -12 6 1 789.09 704.26 17.07 o -10 6 1 460.37 468.36 10.81 o -8 6 1 589.71 588.16 11.91 o -6 6 1 769.77 712.03 13.74 o -4 6 1 173.21 186.50 5.43 o -2 6 1 270.86 268.52 7.09 o 0 6 1 348.88 374.82 10.45 o 2 6 1 127.91 129.77 8.70 o 4 6 1 135.27 134.02 8.07 o 6 6 1 600.50 609.08 12.88 o 8 6 1 264.09 226.51 8.14 o 10 6 1 641.69 626.07 15.20 o 12 6 1 83.01 93.03 6.34 o 14 6 1 64.70 66.53 5.50 o 16 6 1 57.76 63.33 5.97 o 18 6 1 50.12 47.81 8.04 o 20 6 1 84.02 80.06 10.83 o 22 6 1 160.20 154.49 15.51 o -21 7 1 110.40 108.19 13.03 o -19 7 1 160.51 166.42 11.10 o -17 7 1 310.31 340.27 14.43 o -15 7 1 255.27 249.68 12.75 o -13 7 1 10.89 4.60 2.98 o -11 7 1 104.51 73.81 5.97 o -9 7 1 75.52 74.12 5.36 o -7 7 1 681.66 610.33 16.98 o -5 7 1 408.92 443.48 10.56 o -3 7 1 277.15 320.04 8.33 o -1 7 1 1615.09 1594.48 31.08 o 1 7 1 1075.05 1055.02 23.12 o 3 7 1 952.26 882.32 26.76 o 5 7 1 283.63 259.51 8.44 o 7 7 1 217.58 164.27 6.91 o 9 7 1 485.09 479.49 12.81 o 11 7 1 34.46 41.74 5.09 o 13 7 1 139.89 103.26 12.35 o 15 7 1 72.99 71.83 14.45 o 17 7 1 11.92 15.51 5.71 o 19 7 1 215.70 204.48 29.59 o 21 7 1 47.39 61.76 9.98 o -20 8 1 58.57 54.39 6.92 o -18 8 1 118.18 111.18 9.18 o -16 8 1 8.29 12.91 3.94 o -14 8 1 123.91 123.45 9.22 o -12 8 1 44.86 38.17 5.31 o -10 8 1 22.85 20.18 4.02 o -8 8 1 18.61 18.57 3.79 o -6 8 1 181.96 225.20 12.01 o -4 8 1 46.38 52.11 4.97 o -2 8 1 103.03 99.14 6.01 o 0 8 1 665.54 656.70 15.85 o 2 8 1 190.25 193.88 12.79 o 4 8 1 23.15 20.89 3.21 o 6 8 1 342.87 358.74 11.58 o 8 8 1 47.01 39.02 4.52 o 10 8 1 66.98 80.04 9.70 o 12 8 1 27.52 32.50 4.67 o 14 8 1 59.80 86.63 10.69 o 16 8 1 18.92 12.62 6.62 o 18 8 1 6.34 9.18 5.70 o 20 8 1 41.87 47.85 9.45 o -19 9 1 116.46 139.14 11.82 o -17 9 1 327.83 352.37 33.64 o -15 9 1 1.31 0.13 3.70 o -13 9 1 30.34 37.41 6.32 o -11 9 1 31.38 34.56 5.95 o -9 9 1 2.15 0.03 3.25 o -7 9 1 15.91 13.84 4.35 o -5 9 1 266.02 272.91 14.07 o -3 9 1 48.23 46.20 11.37 o -1 9 1 501.33 510.37 21.10 o 1 9 1 185.42 198.48 31.71 o 3 9 1 232.72 234.42 12.59 o 5 9 1 24.29 21.84 4.25 o 7 9 1 0.93 3.34 2.77 o 9 9 1 62.75 79.03 9.89 o 11 9 1 14.69 12.44 3.71 o 13 9 1 7.19 9.58 5.04 o 15 9 1 2.66 8.38 5.36 o 17 9 1 2.32 6.20 5.51 o -16 10 1 207.58 244.70 14.19 o -14 10 1 98.98 118.02 10.79 o -12 10 1 19.35 18.46 5.29 o -10 10 1 8.75 14.56 4.97 o -8 10 1 193.69 206.78 12.67 o -6 10 1 159.70 159.00 20.22 o -4 10 1 89.46 94.28 13.30 o -2 10 1 15.20 19.31 6.30 o 0 10 1 129.28 106.19 9.65 o 2 10 1 52.76 48.41 7.09 o 4 10 1 149.78 154.97 14.43 o 6 10 1 181.91 192.81 17.37 o 8 10 1 43.45 50.84 8.02 o 10 10 1 69.62 68.96 12.61 o 12 10 1 0.37 -1.36 5.31 o 14 10 1 103.45 99.14 15.61 o -13 11 1 244.29 314.14 23.70 o -11 11 1 114.93 109.66 28.47 o -9 11 1 75.63 85.85 9.50 o -7 11 1 78.78 93.48 9.74 o -5 11 1 34.05 40.16 7.86 o -3 11 1 140.87 153.23 32.30 o -1 11 1 10.06 8.75 4.16 o 1 11 1 74.80 103.16 15.78 o 3 11 1 148.07 162.30 11.43 o 5 11 1 90.57 87.23 14.08 o 7 11 1 96.76 101.06 15.45 o 9 11 1 93.97 120.68 17.19 o 11 11 1 34.53 44.05 11.58 o -8 12 1 9.19 13.70 8.16 o -6 12 1 10.11 22.16 8.63 o -4 12 1 28.15 23.63 9.03 o -2 12 1 73.89 101.26 15.53 o 0 12 1 30.49 31.04 9.98 o 2 12 1 165.99 146.14 19.24 o 4 12 1 59.83 61.40 13.09 o 6 12 1 101.99 94.35 15.59 o -26 0 2 96.47 116.10 9.34 o -24 0 2 607.67 558.69 20.15 o -22 0 2 565.52 564.58 19.75 o -20 0 2 147.88 132.07 8.84 o -18 0 2 2598.88 2772.73 62.64 o -16 0 2 140.80 124.20 9.08 o -14 0 2 928.32 990.31 27.81 o -12 0 2 561.85 540.59 16.25 o -10 0 2 1753.71 1828.64 49.77 o -8 0 2 4774.50 5280.37 159.52 o -6 0 2 833.99 956.84 45.36 o -4 0 2 3370.14 3471.80 150.54 o -2 0 2 2928.08 3071.00 94.38 o 0 0 2 15906.40 25783.10 1089.10 o 2 0 2 17039.29 24274.31 1026.34 o 6 0 2 1882.23 1906.03 84.47 o 8 0 2 6027.71 6860.20 207.41 o 10 0 2 5.25 12.91 3.62 o 12 0 2 187.04 256.62 15.49 o 14 0 2 185.14 144.22 30.45 o 16 0 2 174.58 165.96 14.86 o 18 0 2 13.92 15.72 6.21 o 20 0 2 64.60 68.00 11.39 o 22 0 2 587.43 582.12 27.30 o 24 0 2 179.48 196.41 16.98 o -27 1 2 15.62 13.06 4.70 o -25 1 2 82.25 86.74 7.25 o -23 1 2 91.86 100.31 6.62 o -21 1 2 19.75 22.79 2.89 o -19 1 2 87.92 93.27 5.07 o -17 1 2 47.15 54.10 3.34 o -15 1 2 300.50 256.73 11.84 o -13 1 2 346.42 361.00 7.67 o -11 1 2 1298.06 1335.91 21.70 o -9 1 2 399.38 481.45 11.69 o -7 1 2 1675.09 1812.71 46.61 o -1 1 2 1392.08 1429.15 44.34 o 1 1 2 2374.68 2526.83 63.48 o 3 1 2 3661.31 4337.48 185.96 o 5 1 2 2512.96 2518.19 63.29 o 7 1 2 793.44 790.78 20.13 o 9 1 2 880.83 846.19 21.91 o 11 1 2 127.67 157.89 8.11 o 13 1 2 42.83 64.93 5.80 o 15 1 2 37.25 33.53 4.80 o 17 1 2 57.36 62.27 7.01 o 19 1 2 59.08 55.53 5.53 o 21 1 2 101.20 101.13 11.55 o 23 1 2 23.18 24.61 4.72 o 25 1 2 89.31 78.91 7.99 o -26 2 2 17.27 16.52 3.78 o -24 2 2 30.14 29.79 3.59 o -22 2 2 10.41 8.69 2.35 o -20 2 2 3.83 11.45 2.46 o -18 2 2 410.55 382.21 9.51 o -16 2 2 520.80 524.00 10.83 o -14 2 2 83.80 77.80 4.46 o -12 2 2 844.07 914.58 17.40 o -10 2 2 143.76 195.35 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