#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/85/2218570.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_2218570_Fobs loop_ _publ_author_name 'Mohan, R. T. Sabapathy' 'Kamatchi, S.' 'Subramanyam, M.' 'Thiruvalluvar, A.' 'Linden, A.' _publ_section_title ; 5-(4-Chlorophenyl)-1-methyl-3-oxocyclohexanecarbonitrile ; _journal_coeditor_code WW2118 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1006 _journal_volume 64 _journal_year 2008 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 122.386 _cell_angle_gamma 90.000 _cell_length_a 23.3358 _cell_length_b 6.0031 _cell_length_c 20.8948 _exptl_crystal_F_000 1040.00 _reflns_d_resolution_high 0.7705 _[local]_cod_data_source_file ww2118Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' rts207 in C 2/c C14H14CLNO Z=8' _shelx_refln_list_code 4 _shelx_F_calc_maximum 297.08 _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' '-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 2 0 0 10.67 1.86 2.96 o 4 0 0 21534.01 19928.03 291.29 o 6 0 0 3216.80 3135.73 49.11 o 8 0 0 888.11 909.73 18.50 o 10 0 0 19484.49 19997.91 306.79 o 12 0 0 8965.58 9120.69 132.59 o 14 0 0 4881.33 4883.73 82.12 o 16 0 0 2474.18 2456.63 54.43 o 18 0 0 435.87 407.43 23.61 o 20 0 0 918.47 924.19 40.67 o 22 0 0 2288.18 2489.28 122.66 o 24 0 0 884.06 946.38 70.70 o 1 1 0 18300.83 15678.83 995.09 o 3 1 0 4.36 37.55 6.47 o 5 1 0 1413.82 1310.60 15.40 o 7 1 0 76.77 73.20 3.64 o 9 1 0 3424.38 3673.54 41.80 o 11 1 0 58.28 67.25 5.53 o 13 1 0 2230.12 2045.09 27.82 o 15 1 0 1.75 1.00 7.10 o 17 1 0 2182.71 2206.44 32.76 o 19 1 0 661.13 645.97 22.26 o 21 1 0 450.58 429.42 22.34 o 23 1 0 105.42 130.78 22.51 o 25 1 0 114.10 135.48 32.13 o 0 2 0 74.49 82.33 6.70 o 2 2 0 5536.06 5217.47 56.32 o 4 2 0 4495.78 3986.82 107.85 o 6 2 0 7.78 26.63 3.73 o 8 2 0 37.34 112.21 7.27 o 10 2 0 8135.54 8249.76 114.17 o 12 2 0 141.21 132.01 8.79 o 14 2 0 76.10 64.12 7.38 o 16 2 0 980.28 968.67 20.88 o 18 2 0 203.98 214.93 17.35 o 20 2 0 153.60 158.78 19.98 o 22 2 0 8.64 -16.02 16.74 o 24 2 0 344.72 315.56 45.90 o 1 3 0 543.14 613.52 11.87 o 3 3 0 926.92 978.96 15.82 o 5 3 0 1451.95 1497.08 22.59 o 7 3 0 3259.69 3462.34 43.61 o 9 3 0 106.58 74.37 5.25 o 11 3 0 0.92 0.71 5.40 o 13 3 0 302.16 307.90 9.21 o 15 3 0 1275.29 1338.28 23.99 o 17 3 0 0.03 0.88 7.43 o 19 3 0 251.13 220.45 26.06 o 21 3 0 222.48 256.23 33.38 o 23 3 0 281.41 297.06 32.88 o 0 4 0 874.71 839.49 37.34 o 2 4 0 50.63 39.09 6.38 o 4 4 0 873.53 877.22 15.80 o 6 4 0 719.11 764.42 14.98 o 8 4 0 1140.38 1084.80 61.22 o 10 4 0 1411.61 1396.36 23.65 o 12 4 0 0.17 -2.35 4.88 o 14 4 0 11.69 19.03 7.57 o 16 4 0 756.68 746.69 25.39 o 18 4 0 895.76 906.51 42.51 o 20 4 0 3.30 38.24 27.78 o 1 5 0 0.24 13.29 7.45 o 3 5 0 192.25 185.43 12.13 o 5 5 0 105.52 123.77 10.19 o 7 5 0 126.88 110.76 10.22 o 9 5 0 78.03 88.24 9.00 o 11 5 0 606.59 598.46 15.51 o 13 5 0 13.79 12.98 11.01 o 15 5 0 302.34 312.95 29.72 o 17 5 0 1.63 -28.08 28.08 o 19 5 0 133.53 131.28 36.23 o 0 6 0 262.99 281.78 20.79 o 2 6 0 152.28 186.06 14.86 o 4 6 0 274.78 292.32 17.22 o 6 6 0 2761.39 3094.80 52.33 o 8 6 0 329.60 335.37 37.25 o 10 6 0 100.34 111.34 10.80 o 12 6 0 49.44 68.22 30.65 o 14 6 0 322.00 269.86 35.78 o 16 6 0 77.93 -24.06 42.52 o 1 7 0 3.06 -16.52 16.52 o 3 7 0 85.79 62.52 21.85 o 5 7 0 75.24 60.84 17.89 o 7 7 0 120.15 128.42 21.01 o 9 7 0 86.67 137.36 41.03 o 11 7 0 4.99 53.10 90.40 o -25 1 1 377.27 353.56 36.49 o -23 1 1 129.04 93.82 17.50 o -21 1 1 135.17 116.45 10.07 o -19 1 1 54.66 78.63 9.85 o -17 1 1 1462.04 1489.09 25.34 o -15 1 1 42.29 66.69 6.99 o -13 1 1 634.09 624.25 12.04 o -11 1 1 346.02 306.93 9.86 o -9 1 1 748.69 816.73 11.58 o -7 1 1 5777.68 5664.03 58.31 o -5 1 1 9479.99 9273.72 94.85 o -3 1 1 1106.24 1013.32 17.64 o -1 1 1 3032.45 2402.27 99.21 o 1 1 1 28447.14 23208.41 2361.00 o 3 1 1 88.95 164.49 6.36 o 5 1 1 5847.89 5557.41 53.16 o 7 1 1 7887.39 7698.11 77.09 o 9 1 1 644.77 610.24 11.81 o 11 1 1 150.69 158.28 6.47 o 13 1 1 506.17 532.54 13.92 o 15 1 1 562.47 586.97 16.02 o 17 1 1 2618.49 2821.66 40.48 o 19 1 1 28.88 41.30 8.57 o 21 1 1 7.86 9.20 14.25 o 23 1 1 30.01 64.48 22.27 o -24 2 1 91.81 57.17 21.58 o -22 2 1 112.73 70.99 15.12 o -20 2 1 708.97 723.26 24.99 o -18 2 1 17.90 27.34 10.21 o -16 2 1 1828.59 1931.85 32.28 o -14 2 1 802.92 816.62 18.05 o -12 2 1 1239.65 1166.50 59.10 o -10 2 1 43.61 71.73 7.13 o -8 2 1 748.51 591.03 10.53 o -6 2 1 11454.71 11523.29 118.32 o -4 2 1 50.36 46.60 4.00 o -2 2 1 3516.44 3325.75 37.74 o 0 2 1 3833.51 3315.32 37.71 o 2 2 1 3.10 -1.31 3.18 o 4 2 1 367.14 355.24 7.05 o 6 2 1 2911.10 3006.02 32.24 o 8 2 1 1089.07 1140.04 16.92 o 10 2 1 4636.46 4683.40 67.26 o 12 2 1 351.32 394.62 10.53 o 14 2 1 378.39 392.09 11.76 o 16 2 1 1173.95 1188.09 22.34 o 18 2 1 1169.60 1213.97 32.00 o 20 2 1 7.75 -9.05 14.49 o 22 2 1 71.60 71.18 21.51 o 24 2 1 9.16 28.27 44.71 o -23 3 1 1760.60 1883.13 65.24 o -21 3 1 50.35 44.64 15.73 o -19 3 1 140.85 114.11 10.11 o -17 3 1 1112.43 1149.99 21.78 o -15 3 1 1585.32 1532.07 24.10 o -13 3 1 4474.17 4520.15 59.69 o -11 3 1 468.64 448.85 11.11 o -9 3 1 28.51 27.46 5.27 o -7 3 1 5937.58 6293.48 69.45 o -5 3 1 1349.75 1131.77 29.98 o -3 3 1 4814.76 4821.08 51.30 o -1 3 1 11858.37 11571.96 123.23 o 1 3 1 833.98 751.79 19.05 o 3 3 1 379.93 280.56 8.07 o 5 3 1 1418.47 1403.48 19.19 o 7 3 1 3654.40 3552.84 45.52 o 9 3 1 4500.13 4411.52 148.25 o 11 3 1 2559.86 2488.01 111.05 o 13 3 1 60.58 44.02 8.50 o 15 3 1 492.90 500.62 16.54 o 17 3 1 1382.35 1481.90 27.86 o 19 3 1 1235.20 1365.69 72.72 o 21 3 1 278.73 279.46 26.24 o -22 4 1 595.24 691.47 75.04 o -20 4 1 112.41 77.30 26.26 o -18 4 1 72.11 97.20 15.94 o -16 4 1 3.16 8.15 17.65 o -14 4 1 832.99 774.68 20.53 o -12 4 1 1678.56 1767.88 45.46 o -10 4 1 746.59 780.91 14.93 o -8 4 1 3.89 7.88 5.58 o -6 4 1 450.49 452.68 11.23 o -4 4 1 1526.00 1565.93 23.20 o -2 4 1 244.86 233.92 9.14 o 0 4 1 40.61 41.56 6.27 o 2 4 1 601.99 704.60 15.37 o 4 4 1 3675.80 3708.44 44.87 o 6 4 1 223.19 240.98 9.67 o 8 4 1 42.31 50.60 7.34 o 10 4 1 44.47 27.72 6.17 o 12 4 1 1898.76 2099.84 31.12 o 14 4 1 363.75 304.46 10.34 o 16 4 1 16.92 22.44 8.53 o 18 4 1 3.63 -12.69 25.81 o 20 4 1 0.02 -1.10 26.25 o -19 5 1 72.36 89.64 32.78 o -17 5 1 150.50 112.42 27.18 o -15 5 1 86.32 67.86 14.32 o -13 5 1 464.43 469.38 22.78 o -11 5 1 245.03 236.64 13.80 o -9 5 1 94.73 77.49 7.44 o -7 5 1 164.95 158.98 12.16 o -5 5 1 480.77 549.13 15.19 o -3 5 1 927.44 1019.39 21.03 o -1 5 1 109.30 95.66 8.89 o 1 5 1 61.42 45.33 8.55 o 3 5 1 344.80 355.86 12.50 o 5 5 1 477.93 469.91 14.24 o 7 5 1 851.57 878.46 19.88 o 9 5 1 877.68 823.45 47.37 o 11 5 1 132.37 141.39 14.08 o 13 5 1 16.80 9.74 9.05 o 15 5 1 145.72 158.48 29.77 o 17 5 1 81.40 56.53 30.58 o -16 6 1 111.52 118.06 50.76 o -14 6 1 11.83 29.25 29.96 o -12 6 1 2.34 23.00 16.73 o -10 6 1 58.23 54.62 14.35 o -8 6 1 165.10 136.00 21.77 o -6 6 1 696.53 766.68 30.21 o -4 6 1 341.42 357.97 15.44 o -2 6 1 421.05 423.20 16.06 o 0 6 1 392.32 394.19 16.41 o 2 6 1 13.89 8.90 10.07 o 4 6 1 325.01 329.00 19.50 o 6 6 1 75.17 62.78 10.85 o 8 6 1 125.82 79.90 18.63 o 10 6 1 41.00 28.35 11.20 o 12 6 1 266.12 231.02 42.79 o 14 6 1 13.53 -1.55 28.51 o -11 7 1 124.41 74.37 35.65 o -9 7 1 80.25 89.93 22.69 o -7 7 1 28.15 40.00 22.82 o -5 7 1 808.14 800.61 35.98 o -3 7 1 11.33 -3.15 17.57 o -1 7 1 0.85 2.18 18.17 o 1 7 1 43.98 43.76 15.95 o 3 7 1 108.19 101.17 22.92 o 5 7 1 0.31 10.19 19.26 o 7 7 1 177.23 235.46 26.50 o 9 7 1 1.02 20.21 31.86 o -26 0 2 0.01 32.62 49.28 o -24 0 2 0.03 7.65 21.86 o -22 0 2 110.77 96.70 16.66 o -20 0 2 576.78 538.91 20.59 o -18 0 2 98.78 106.18 10.96 o -16 0 2 997.16 1065.05 25.38 o -14 0 2 685.97 776.07 24.00 o -12 0 2 1954.48 1987.71 36.34 o -10 0 2 8195.61 8604.74 121.89 o -8 0 2 3024.72 2880.72 40.49 o -6 0 2 20732.43 19814.19 270.41 o -4 0 2 7309.39 6972.50 119.42 o -2 0 2 61.90 31.32 10.84 o 0 0 2 374.41 185.44 56.07 o 2 0 2 2255.43 1762.73 36.28 o 4 0 2 2858.95 2697.11 42.80 o 6 0 2 14723.65 13589.63 188.83 o 8 0 2 1338.00 1290.70 28.74 o 10 0 2 279.66 328.13 16.22 o 12 0 2 2530.59 2548.99 79.76 o 14 0 2 4570.45 4903.61 85.93 o 16 0 2 801.60 802.63 28.57 o 18 0 2 1546.81 1565.87 64.08 o 20 0 2 358.02 386.33 22.48 o 22 0 2 155.28 147.26 40.06 o 24 0 2 372.10 256.30 59.01 o -25 1 2 800.52 836.36 40.83 o -23 1 2 212.22 217.92 15.89 o -21 1 2 226.14 220.97 12.37 o -19 1 2 2271.69 2232.74 33.96 o -17 1 2 1114.84 1113.97 20.32 o -15 1 2 3011.48 3180.31 41.99 o -13 1 2 1571.55 1597.32 26.86 o -11 1 2 2126.80 2226.22 27.35 o -9 1 2 5435.12 5214.15 55.09 o -7 1 2 16943.99 15676.49 150.97 o -5 1 2 6396.11 5647.01 54.25 o -3 1 2 557.70 452.52 19.38 o -1 1 2 5331.27 4932.88 55.37 o 1 1 2 11330.20 10453.08 102.60 o 3 1 2 18750.31 17534.33 175.85 o 5 1 2 10598.43 10207.69 97.49 o 7 1 2 546.76 680.02 11.74 o 9 1 2 121.01 92.04 6.15 o 11 1 2 7168.63 7686.58 87.55 o 13 1 2 1563.61 1522.04 22.87 o 15 1 2 2057.01 2088.36 33.76 o 17 1 2 297.19 289.85 12.91 o 19 1 2 225.97 177.77 12.43 o 21 1 2 31.33 25.54 23.06 o 23 1 2 171.80 135.68 47.09 o -24 2 2 66.83 47.76 18.39 o -22 2 2 3.75 15.09 10.77 o -20 2 2 196.58 202.62 11.78 o -18 2 2 82.16 56.88 8.47 o -16 2 2 747.00 753.43 28.47 o -14 2 2 314.61 302.54 11.46 o -12 2 2 312.56 314.59 10.98 o -10 2 2 109.29 134.99 4.77 o -8 2 2 1267.67 1416.82 21.75 o -6 2 2 4484.39 4529.77 47.85 o -4 2 2 5362.28 5231.73 64.84 o -2 2 2 513.68 536.78 9.52 o 0 2 2 12.22 22.28 3.63 o 2 2 2 599.60 552.16 9.93 o 4 2 2 1657.29 1585.20 20.99 o 6 2 2 4.63 24.31 3.78 o 8 2 2 97.46 95.07 4.84 o 10 2 2 1944.63 2037.60 37.32 o 12 2 2 156.20 129.33 7.78 o 14 2 2 212.41 196.31 9.53 o 16 2 2 1791.39 1808.31 30.24 o 18 2 2 46.01 42.26 9.27 o 20 2 2 163.46 99.74 25.43 o 22 2 2 57.60 11.69 23.95 o -23 3 2 2.12 -6.49 15.83 o -21 3 2 0.88 5.28 9.84 o -19 3 2 31.42 27.81 7.01 o -17 3 2 39.44 26.37 4.54 o -15 3 2 2503.58 2559.93 41.70 o -13 3 2 955.38 927.88 18.83 o -11 3 2 333.11 299.89 10.60 o -9 3 2 522.70 505.17 16.60 o -7 3 2 910.53 1035.13 15.87 o -5 3 2 1999.67 2116.17 65.22 o -3 3 2 734.54 866.77 14.32 o -1 3 2 918.16 938.61 16.47 o 1 3 2 126.24 104.80 6.19 o 3 3 2 3609.13 3834.55 43.06 o 5 3 2 380.86 342.93 8.77 o 7 3 2 565.30 643.29 12.87 o 9 3 2 511.59 509.72 10.44 o 11 3 2 1044.06 1139.30 20.35 o 13 3 2 3239.17 3490.07 47.07 o 15 3 2 65.76 43.23 5.92 o 17 3 2 64.63 68.38 13.33 o 19 3 2 69.40 65.03 26.47 o 21 3 2 104.95 116.20 23.38 o -22 4 2 887.20 917.72 67.25 o -20 4 2 9.82 18.11 26.39 o -18 4 2 116.52 64.88 15.04 o -16 4 2 79.64 44.09 8.94 o -14 4 2 2353.63 2366.44 50.28 o -12 4 2 2978.00 3228.07 49.09 o -10 4 2 621.79 634.63 16.45 o -8 4 2 0.51 10.52 5.28 o -6 4 2 1930.17 1879.44 26.56 o -4 4 2 1139.59 1259.48 21.12 o -2 4 2 13.19 29.43 6.10 o 0 4 2 199.19 187.72 8.66 o 2 4 2 169.43 147.74 8.01 o 4 4 2 4644.29 4838.47 57.94 o 6 4 2 262.93 271.70 10.11 o 8 4 2 430.94 376.62 11.96 o 10 4 2 255.23 271.69 13.94 o 12 4 2 3.32 -1.13 9.93 o 14 4 2 759.37 702.18 31.32 o 16 4 2 21.89 12.48 10.87 o 18 4 2 92.60 85.40 31.88 o 20 4 2 14.18 31.84 33.63 o -19 5 2 389.57 426.54 40.00 o -17 5 2 452.67 415.23 41.93 o -15 5 2 495.49 463.14 30.94 o -13 5 2 122.06 120.94 13.30 o -11 5 2 393.05 394.60 16.48 o -9 5 2 144.01 152.49 7.93 o -7 5 2 591.37 593.98 28.73 o -5 5 2 4249.80 4505.54 59.00 o -3 5 2 174.99 173.81 12.48 o -1 5 2 819.00 864.22 18.84 o 1 5 2 3.00 3.05 7.61 o 3 5 2 27.81 25.21 7.51 o 5 5 2 5944.58 6734.48 83.53 o 7 5 2 2.38 10.64 8.52 o 9 5 2 992.07 938.46 43.86 o 11 5 2 376.56 391.90 14.98 o 13 5 2 59.71 51.27 10.77 o 15 5 2 480.93 424.74 40.32 o 17 5 2 128.61 48.76 33.10 o -16 6 2 21.06 19.74 28.37 o -14 6 2 117.22 90.00 43.59 o -12 6 2 203.93 152.22 19.40 o -10 6 2 1.37 4.36 7.05 o -8 6 2 57.55 39.57 9.71 o -6 6 2 1123.30 1168.04 26.74 o -4 6 2 817.93 840.60 21.92 o -2 6 2 17.30 16.06 9.52 o 0 6 2 531.16 549.46 17.91 o 2 6 2 315.60 317.73 14.44 o 4 6 2 466.62 484.83 17.23 o 6 6 2 356.52 343.51 16.26 o 8 6 2 674.91 780.98 28.27 o 10 6 2 39.81 17.09 20.38 o 12 6 2 21.90 32.81 32.34 o 14 6 2 164.84 162.14 44.52 o -11 7 2 666.22 660.76 67.90 o -9 7 2 178.50 211.91 29.12 o -7 7 2 198.30 127.28 24.10 o -5 7 2 870.87 913.26 47.90 o -3 7 2 263.31 263.64 22.64 o -1 7 2 0.52 -8.20 16.76 o 1 7 2 94.18 114.18 20.76 o 3 7 2 28.00 53.68 20.15 o 5 7 2 351.05 331.97 28.65 o 7 7 2 2.87 -6.60 20.36 o 9 7 2 17.15 3.40 33.61 o -25 1 3 1.47 7.14 16.80 o -23 1 3 242.61 220.29 13.39 o -21 1 3 731.29 647.94 19.71 o -19 1 3 2788.32 2752.87 40.24 o -17 1 3 40.43 39.56 7.17 o -15 1 3 5133.59 5220.70 57.19 o -13 1 3 482.85 592.27 11.21 o -11 1 3 5491.40 5969.15 59.02 o -9 1 3 13604.88 13771.23 120.45 o -7 1 3 209.56 221.87 4.72 o -5 1 3 1281.20 1351.46 15.59 o -3 1 3 1944.62 1779.16 30.80 o -1 1 3 7677.30 7369.06 73.95 o 1 1 3 76.81 88.11 4.26 o 3 1 3 4.64 -2.94 2.94 o 5 1 3 144.83 158.30 6.01 o 7 1 3 343.26 327.25 8.65 o 9 1 3 8.21 -1.10 5.48 o 11 1 3 498.70 573.88 13.39 o 13 1 3 40.95 37.62 8.06 o 15 1 3 580.48 571.28 18.33 o 17 1 3 891.82 846.47 21.86 o 19 1 3 100.34 82.70 13.95 o 21 1 3 59.41 35.46 18.33 o 23 1 3 7.11 10.29 24.64 o -26 2 3 258.23 249.43 29.80 o -24 2 3 561.23 589.84 32.04 o -22 2 3 606.29 561.18 22.62 o -20 2 3 658.15 670.97 22.21 o -18 2 3 2847.25 2936.22 39.74 o -16 2 3 137.77 158.97 7.90 o -14 2 3 2566.44 2613.03 31.64 o -12 2 3 4891.27 4968.06 49.17 o -10 2 3 3936.41 3945.95 48.80 o -8 2 3 3045.05 2980.47 36.12 o -6 2 3 2095.14 1922.56 25.56 o -4 2 3 352.50 276.28 11.59 o -2 2 3 25450.82 24911.89 239.05 o 0 2 3 9892.13 9076.91 87.94 o 2 2 3 3321.15 3112.33 32.57 o 4 2 3 4561.03 4411.83 43.83 o 6 2 3 3544.98 3647.86 39.04 o 8 2 3 201.78 183.71 8.86 o 10 2 3 2137.97 2095.07 28.97 o 12 2 3 7206.09 7449.19 91.43 o 14 2 3 327.56 333.62 12.03 o 16 2 3 424.78 418.58 16.19 o 18 2 3 23.02 12.54 9.75 o 20 2 3 1059.59 1137.26 51.18 o 22 2 3 939.16 945.44 46.74 o -25 3 3 319.03 355.95 52.57 o -23 3 3 2.44 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