#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/81/2218142.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_2218142_Fobs loop_ _publ_author_name 'Saeed, Aamer' 'Abbas, Naeem' 'Hussain, Shahid' 'Fl\"orke, Ulrich' _publ_section_title ; 2,4-Dichloro-N-cyclohexylbenzamide ; _journal_coeditor_code HK2439 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o773 _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 90.167 _cell_angle_gamma 90.000 _cell_length_a 26.1347 _cell_length_b 4.9144 _cell_length_c 20.4490 _exptl_crystal_F_000 1136.00 _reflns_d_resolution_high 0.7603 _[local]_cod_data_source_file hk2439Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' C13 H15 Cl2 N O in C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 366.14 _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 17909.02 19272.34 325.30 o 4 0 0 2002.39 2094.78 44.95 o 6 0 0 43.41 43.31 14.86 o 8 0 0 39114.44 41523.36 699.88 o 10 0 0 6399.93 6369.46 128.11 o 12 0 0 33224.98 38137.53 654.67 o 14 0 0 1279.18 1215.47 52.41 o 16 0 0 14293.59 15244.35 290.43 o 18 0 0 126.06 150.74 22.63 o 20 0 0 1111.14 995.88 49.67 o 22 0 0 338.76 376.39 41.03 o 24 0 0 3933.77 3570.21 110.18 o 26 0 0 113.93 76.93 28.53 o 28 0 0 8.82 -50.71 65.04 o 30 0 0 2183.01 2143.66 114.44 o 32 0 0 2082.41 2213.12 275.66 o 34 0 0 1228.87 1322.63 132.38 o 1 1 0 17974.83 18211.63 389.11 o 3 1 0 1886.68 2053.13 45.38 o 5 1 0 257.28 248.66 12.17 o 7 1 0 3624.74 3639.29 61.39 o 9 1 0 9361.08 9805.37 144.19 o 11 1 0 197.23 264.35 18.21 o 13 1 0 2378.56 2824.24 53.01 o 15 1 0 261.08 309.31 17.93 o 17 1 0 581.39 515.71 23.75 o 19 1 0 794.44 733.49 29.76 o 21 1 0 4483.14 4435.37 85.39 o 23 1 0 2365.79 2252.44 58.44 o 25 1 0 367.04 454.67 32.63 o 27 1 0 82.00 74.23 24.60 o 29 1 0 158.53 196.07 32.97 o 31 1 0 232.61 297.97 47.91 o 33 1 0 203.31 222.77 60.20 o 0 2 0 38590.79 41398.88 1242.44 o 2 2 0 3268.11 3186.02 80.23 o 4 2 0 23.73 24.11 17.75 o 6 2 0 719.54 675.17 21.34 o 8 2 0 13574.56 14816.92 194.69 o 10 2 0 1122.55 1284.02 32.13 o 12 2 0 93.89 96.31 12.54 o 14 2 0 0.64 4.71 11.39 o 16 2 0 1692.14 1688.21 42.88 o 18 2 0 217.66 213.77 18.93 o 20 2 0 58.48 74.17 18.83 o 22 2 0 5897.97 5237.12 339.16 o 24 2 0 375.74 404.62 65.05 o 26 2 0 131.29 161.39 36.28 o 28 2 0 105.51 74.10 36.89 o 30 2 0 644.51 631.99 61.90 o 32 2 0 492.42 524.64 93.57 o 1 3 0 4742.05 4841.83 152.21 o 3 3 0 3889.09 4285.73 108.35 o 5 3 0 212.72 193.22 26.86 o 7 3 0 2222.84 2127.35 51.31 o 9 3 0 3801.81 3534.81 71.53 o 11 3 0 18.10 18.43 12.47 o 13 3 0 609.92 604.60 26.84 o 15 3 0 1119.34 1080.01 51.84 o 17 3 0 2409.48 2344.61 78.11 o 19 3 0 166.61 188.53 37.00 o 21 3 0 486.78 502.66 51.14 o 23 3 0 219.59 255.15 45.70 o 25 3 0 769.40 792.16 65.38 o 27 3 0 0.12 -1.40 34.34 o 29 3 0 856.52 1068.33 81.49 o 0 4 0 192.60 156.45 53.14 o 2 4 0 1945.95 1664.68 67.52 o 4 4 0 85.69 122.70 25.91 o 6 4 0 2047.02 2009.29 61.89 o 8 4 0 1653.81 1597.27 54.59 o 10 4 0 2035.32 1857.17 62.36 o 12 4 0 475.54 452.53 52.34 o 14 4 0 881.54 927.39 76.84 o 16 4 0 1675.54 1554.73 99.42 o 18 4 0 1548.03 1532.81 102.58 o 20 4 0 618.28 661.10 114.67 o 22 4 0 436.91 454.59 68.85 o 24 4 0 60.29 52.40 48.46 o 26 4 0 478.16 527.15 77.09 o 1 5 0 819.72 783.68 46.23 o 3 5 0 10.64 6.96 28.82 o 5 5 0 36.00 41.83 29.67 o 7 5 0 2236.56 2005.18 111.49 o 9 5 0 1273.04 1213.09 88.90 o 11 5 0 14.08 104.78 85.39 o 13 5 0 0.48 34.21 60.24 o 15 5 0 139.53 133.60 157.00 o 17 5 0 1265.55 1235.97 99.51 o 19 5 0 0.38 58.37 47.21 o 21 5 0 39.63 -0.38 56.69 o 0 6 0 406.95 370.79 106.02 o 2 6 0 406.44 558.75 116.70 o 4 6 0 65.77 75.13 88.50 o 6 6 0 14.00 -77.01 88.10 o 8 6 0 250.97 423.89 68.65 o 10 6 0 237.41 262.21 86.88 o 12 6 0 134.18 117.59 53.71 o -33 1 1 79.76 -27.54 65.85 o -31 1 1 920.85 867.57 63.58 o -29 1 1 1605.09 1587.43 70.16 o -27 1 1 633.70 625.65 43.69 o -25 1 1 324.90 376.07 31.05 o -23 1 1 2.23 2.53 17.31 o -21 1 1 6032.54 5834.05 102.76 o -19 1 1 1780.50 1709.59 53.09 o -17 1 1 4043.84 3852.64 111.60 o -15 1 1 7670.71 8131.33 120.48 o -13 1 1 13081.30 14945.44 197.32 o -11 1 1 177.93 263.79 16.73 o -9 1 1 20923.84 22063.00 273.11 o -7 1 1 2808.47 2930.12 46.73 o -5 1 1 5213.68 5302.52 73.18 o -3 1 1 61559.54 64528.05 831.41 o -1 1 1 274.80 342.55 34.89 o 1 1 1 300.34 267.50 13.39 o 3 1 1 34572.20 36168.53 471.86 o 5 1 1 3529.31 3806.02 61.18 o 7 1 1 23032.35 24176.68 295.41 o 9 1 1 4837.86 5155.71 76.46 o 11 1 1 14111.76 14749.90 191.83 o 13 1 1 12682.18 13600.60 200.82 o 15 1 1 2922.93 2774.82 72.21 o 17 1 1 41.53 36.07 12.63 o 19 1 1 9368.23 9323.11 142.05 o 21 1 1 10000.69 10120.71 155.40 o 23 1 1 53.57 28.83 17.39 o 25 1 1 205.02 263.35 30.32 o 27 1 1 2293.20 2370.69 72.68 o 29 1 1 1095.99 1236.15 60.60 o 31 1 1 188.38 233.27 51.63 o 33 1 1 302.14 237.81 126.03 o -32 2 1 32.25 94.20 61.22 o -30 2 1 166.87 210.57 45.50 o -28 2 1 339.20 444.97 54.29 o -26 2 1 698.29 630.92 54.78 o -24 2 1 8.63 20.11 24.64 o -22 2 1 15.70 5.21 21.45 o -20 2 1 1486.26 1290.89 66.18 o -18 2 1 2457.03 2266.37 69.24 o -16 2 1 3814.00 3753.27 77.57 o -14 2 1 31.11 28.49 11.61 o -12 2 1 4946.23 5327.12 93.83 o -10 2 1 12634.86 13477.97 198.14 o -8 2 1 6805.51 6971.99 111.57 o -6 2 1 233.89 153.19 13.55 o -4 2 1 954.31 868.16 25.94 o -2 2 1 15765.28 16885.90 348.69 o 0 2 1 18344.43 20097.57 448.39 o 2 2 1 211.15 284.97 21.67 o 4 2 1 127.97 71.12 11.46 o 6 2 1 2478.25 2525.04 51.16 o 8 2 1 1183.00 1154.74 29.60 o 10 2 1 18.25 62.17 11.09 o 12 2 1 3554.49 3349.04 79.44 o 14 2 1 994.69 974.47 30.80 o 16 2 1 1882.10 1800.14 45.01 o 18 2 1 374.61 319.56 21.30 o 20 2 1 1427.98 1449.29 44.14 o 22 2 1 157.63 186.09 24.76 o 24 2 1 52.59 79.74 38.78 o 26 2 1 13.53 74.69 32.18 o 28 2 1 1655.36 1779.74 128.20 o 30 2 1 825.35 832.60 70.20 o 32 2 1 87.57 121.35 48.43 o -29 3 1 185.12 64.70 52.32 o -27 3 1 109.89 75.66 40.40 o -25 3 1 32.10 49.52 57.14 o -23 3 1 71.59 158.36 35.97 o -21 3 1 321.26 363.25 45.04 o -19 3 1 687.16 749.02 46.18 o -17 3 1 1424.66 1384.45 58.52 o -15 3 1 2401.97 2412.21 77.39 o -13 3 1 3.01 6.81 13.90 o -11 3 1 103.75 89.26 15.10 o -9 3 1 1166.50 1253.45 59.77 o -7 3 1 1755.78 1498.28 45.25 o -5 3 1 379.71 310.05 22.61 o -3 3 1 2857.76 3177.06 86.87 o -1 3 1 207.18 184.14 31.32 o 1 3 1 5985.17 6183.20 143.29 o 3 3 1 956.13 1052.20 46.61 o 5 3 1 997.14 1098.23 59.75 o 7 3 1 261.99 259.75 27.50 o 9 3 1 3740.37 3480.78 97.81 o 11 3 1 114.71 115.06 15.95 o 13 3 1 16.78 29.26 14.02 o 15 3 1 3610.44 3655.83 73.39 o 17 3 1 632.82 709.66 53.72 o 19 3 1 0.70 11.39 25.96 o 21 3 1 15.86 -10.00 29.48 o 23 3 1 172.89 143.99 36.41 o 25 3 1 874.23 855.99 69.07 o 27 3 1 315.95 349.95 51.96 o 29 3 1 225.49 255.78 53.76 o -26 4 1 281.11 435.57 76.88 o -24 4 1 122.90 158.45 132.32 o -22 4 1 12.70 -42.76 77.48 o -20 4 1 80.59 154.27 52.13 o -18 4 1 9.65 -45.17 45.17 o -16 4 1 451.43 485.06 59.07 o -14 4 1 317.32 338.37 52.47 o -12 4 1 588.11 537.31 45.88 o -10 4 1 4516.17 4764.80 289.05 o -8 4 1 126.95 141.73 34.31 o -6 4 1 439.64 490.47 52.15 o -4 4 1 222.51 272.14 36.42 o -2 4 1 2976.41 2850.45 91.77 o 0 4 1 4261.09 4213.51 140.45 o 2 4 1 760.00 701.73 45.04 o 4 4 1 795.53 757.26 56.24 o 6 4 1 1873.92 1878.80 69.15 o 8 4 1 2281.55 2096.78 64.38 o 10 4 1 332.41 298.84 26.50 o 12 4 1 2423.60 2449.80 87.86 o 14 4 1 41.90 -21.44 46.79 o 16 4 1 2.45 8.92 32.78 o 18 4 1 199.75 194.01 46.73 o 20 4 1 2968.98 2786.71 144.29 o 22 4 1 4.74 -20.41 36.49 o 24 4 1 299.17 262.67 76.19 o 26 4 1 0.11 29.84 44.57 o -21 5 1 82.12 101.73 94.66 o -19 5 1 367.84 311.10 63.59 o -17 5 1 5.39 12.54 44.57 o -15 5 1 5.78 5.40 109.73 o -13 5 1 4.95 18.15 76.88 o -11 5 1 250.98 248.42 51.65 o -9 5 1 49.38 68.12 40.64 o -7 5 1 1960.99 2212.38 115.32 o -5 5 1 490.30 523.52 44.86 o -3 5 1 38.56 46.47 29.77 o -1 5 1 196.86 209.33 31.08 o 1 5 1 943.57 947.21 50.73 o 3 5 1 410.98 415.85 42.20 o 5 5 1 431.75 407.45 51.78 o 7 5 1 179.96 178.02 41.04 o 9 5 1 1416.45 1456.97 95.99 o 11 5 1 791.91 802.33 77.82 o 13 5 1 1.16 -0.92 62.54 o 15 5 1 1.56 78.90 44.04 o 17 5 1 1017.35 1140.09 160.38 o 19 5 1 72.75 99.11 53.34 o 21 5 1 311.66 495.38 189.25 o -12 6 1 5.62 -30.32 51.54 o -10 6 1 258.53 308.16 62.65 o -8 6 1 57.49 72.94 57.01 o -6 6 1 0.54 46.38 49.12 o -4 6 1 131.84 188.25 55.10 o -2 6 1 61.89 172.55 81.13 o 0 6 1 89.93 355.06 71.90 o 2 6 1 26.69 35.70 59.50 o 4 6 1 136.12 198.72 57.16 o 6 6 1 306.29 326.62 100.61 o 8 6 1 218.88 274.52 62.30 o 10 6 1 81.60 160.18 56.53 o 12 6 1 26.15 81.58 55.55 o -34 0 2 215.56 305.61 84.11 o -32 0 2 594.00 533.19 91.95 o -30 0 2 2447.89 2568.38 126.54 o -28 0 2 2109.56 2031.51 105.44 o -26 0 2 189.75 165.22 47.46 o -24 0 2 645.12 464.03 40.64 o -22 0 2 1647.63 1765.98 69.69 o -20 0 2 2603.50 2740.02 85.75 o -18 0 2 528.18 564.61 36.16 o -16 0 2 3877.95 4386.00 108.19 o -14 0 2 6804.98 6596.99 141.53 o -12 0 2 26878.57 31084.66 539.87 o -10 0 2 957.05 1140.92 38.66 o -8 0 2 387.53 455.72 41.31 o -6 0 2 7851.34 8375.42 154.92 o -4 0 2 4148.91 4206.13 80.38 o -2 0 2 267.85 235.88 13.67 o 0 0 2 1247.92 1256.46 28.31 o 2 0 2 1117.51 1121.61 33.23 o 4 0 2 7641.73 7818.08 173.07 o 6 0 2 10813.98 11284.43 201.15 o 8 0 2 58.94 80.74 12.49 o 10 0 2 39370.68 41848.39 711.87 o 12 0 2 939.32 1014.37 38.43 o 14 0 2 2368.94 2773.14 75.17 o 16 0 2 68.46 65.00 23.32 o 18 0 2 24325.54 24845.22 454.17 o 20 0 2 2903.33 2843.05 88.38 o 22 0 2 160.29 158.58 28.36 o 24 0 2 68.26 73.07 30.16 o 26 0 2 3556.49 3653.52 116.57 o 28 0 2 1133.46 1117.35 76.05 o 30 0 2 82.88 135.38 45.61 o 32 0 2 2664.81 3011.72 143.12 o 34 0 2 24.41 -81.68 102.50 o -33 1 2 11.77 99.88 57.22 o -31 1 2 67.18 93.48 38.43 o -29 1 2 0.02 -27.43 27.43 o -27 1 2 103.60 119.14 28.75 o -25 1 2 141.22 175.27 28.05 o -23 1 2 183.35 212.79 25.01 o -21 1 2 84.71 66.52 17.37 o -19 1 2 1258.15 1205.00 37.53 o -17 1 2 1.11 -2.69 12.12 o -15 1 2 306.61 264.75 17.35 o -13 1 2 1344.55 1500.74 38.84 o -11 1 2 922.48 903.32 24.53 o -9 1 2 722.54 938.43 22.97 o -7 1 2 2286.37 2137.36 36.39 o -5 1 2 257.65 177.07 10.04 o -3 1 2 4532.07 4901.33 65.88 o -1 1 2 71.55 46.98 10.19 o 1 1 2 5835.38 5747.82 96.19 o 3 1 2 3351.98 3271.35 52.73 o 5 1 2 12.21 4.85 7.48 o 7 1 2 881.97 789.03 21.73 o 9 1 2 3507.31 3651.64 58.72 o 11 1 2 7355.89 7909.20 112.25 o 13 1 2 1157.47 1285.80 32.49 o 15 1 2 347.43 424.56 19.90 o 17 1 2 241.44 269.88 20.86 o 19 1 2 418.62 418.05 26.37 o 21 1 2 15.82 5.49 14.52 o 23 1 2 3.04 35.77 23.34 o 25 1 2 0.47 34.95 19.37 o 27 1 2 671.61 661.35 40.16 o 29 1 2 81.37 31.35 30.43 o 31 1 2 29.51 1.19 37.69 o 33 1 2 36.92 -43.53 43.53 o -32 2 2 3.95 8.27 43.13 o -30 2 2 1142.03 1195.02 96.87 o -28 2 2 671.31 720.79 63.17 o -26 2 2 300.23 326.94 37.15 o -24 2 2 2.97 55.27 25.04 o -22 2 2 44.29 60.51 23.82 o -20 2 2 2734.02 2441.19 78.02 o -18 2 2 81.50 92.84 18.82 o -16 2 2 17.10 32.61 12.97 o -14 2 2 4650.33 4517.36 119.80 o -12 2 2 5504.16 5621.49 88.43 o -10 2 2 571.61 573.28 19.88 o -8 2 2 1152.00 1187.11 29.88 o -6 2 2 2747.60 2646.53 50.44 o -4 2 2 1125.53 1098.64 29.54 o -2 2 2 371.83 397.83 24.82 o 0 2 2 2275.92 2309.29 66.39 o 2 2 2 479.58 448.03 22.82 o 4 2 2 20.55 18.18 11.22 o 6 2 2 642.97 719.69 32.49 o 8 2 2 882.14 907.74 30.10 o 10 2 2 10023.88 10262.29 143.71 o 12 2 2 577.61 513.14 21.70 o 14 2 2 189.90 168.83 15.98 o 16 2 2 364.09 382.17 23.42 o 18 2 2 4201.58 4232.51 80.41 o 20 2 2 184.12 192.06 20.40 o 22 2 2 508.32 479.52 37.81 o 24 2 2 5.25 12.17 29.86 o 26 2 2 1403.76 1415.61 78.36 o 28 2 2 248.35 223.31 44.41 o 30 2 2 206.00 265.68 49.60 o 32 2 2 673.67 692.21 68.29 o -29 3 2 3.89 1.05 41.48 o -27 3 2 0.35 -26.65 50.68 o -25 3 2 43.31 -10.37 57.62 o -23 3 2 1016.71 1051.51 70.42 o -21 3 2 1389.30 1422.69 78.21 o -19 3 2 513.60 578.05 41.17 o -17 3 2 336.70 337.16 36.92 o -15 3 2 120.10 123.24 36.48 o -13 3 2 127.67 50.39 44.82 o -11 3 2 2078.90 2010.60 53.09 o -9 3 2 232.08 261.35 17.74 o -7 3 2 1639.54 1616.75 46.72 o -5 3 2 461.84 413.82 22.10 o -3 3 2 368.94 356.06 23.50 o -1 3 2 737.11 804.42 53.73 o 1 3 2 6028.39 5973.56 140.14 o 3 3 2 4393.39 4413.41 112.05 o 5 3 2 639.26 673.83 36.37 o 7 3 2 0.87 12.91 14.86 o 9 3 2 2951.65 2950.11 65.03 o 11 3 2 5657.59 5647.77 95.82 o 13 3 2 76.98 55.68 14.67 o 15 3 2 5.46 -4.27 16.04 o 17 3 2 2247.96 2228.60 66.53 o 19 3 2 5018.09 4734.11 150.02 o 21 3 2 686.86 706.38 57.84 o 23 3 2 172.04 238.49 44.59 o 25 3 2 28.95 109.80 41.24 o 27 3 2 1824.03 1867.67 101.03 o 29 3 2 40.10 4.05 39.51 o -26 4 2 78.54 -28.68 106.69 o -24 4 2 1589.89 1631.98 116.96 o -22 4 2 34.08 142.48 51.14 o -20 4 2 0.35 8.25 35.54 o -18 4 2 297.73 333.95 54.15 o -16 4 2 1067.71 957.11 76.95 o -14 4 2 207.54 196.12 45.64 o -12 4 2 2795.41 2653.86 97.69 o -10 4 2 8.29 32.71 44.71 o -8 4 2 1340.39 1249.61 105.06 o -6 4 2 19.91 -4.59 14.78 o -4 4 2 4.10 -6.38 22.64 o -2 4 2 1576.59 1547.89 54.47 o 0 4 2 2489.03 2493.62 86.39 o 2 4 2 0.05 70.59 25.13 o 4 4 2 127.95 155.53 24.93 o 6 4 2 1.39 12.35 20.90 o 8 4 2 2033.21 1940.26 70.81 o 10 4 2 329.68 315.46 27.93 o 12 4 2 3368.64 3051.43 101.04 o 14 4 2 164.69 212.69 47.80 o 16 4 2 106.56 134.02 39.11 o 18 4 2 291.59 246.92 52.08 o 20 4 2 248.34 260.19 45.69 o 22 4 2 230.11 292.05 50.69 o 24 4 2 55.02 57.71 43.87 o 26 4 2 161.15 117.94 48.71 o -21 5 2 266.37 349.99 104.53 o -19 5 2 407.17 466.68 130.56 o -17 5 2 329.23 385.80 99.46 o -15 5 2 303.17 328.27 56.61 o -13 5 2 2.39 28.53 41.74 o -11 5 2 387.30 370.80 56.37 o -9 5 2 1980.83 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