#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/94/2229450.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_2229450_Fobs loop_ _publ_author_name 'North, Henry' 'Wutoh, Kwame' 'Odoom, M'egya K.' 'Karla, Pradeep' 'Scott, Kenneth R.' 'Butcher, Ray J.' _publ_section_title ; 2,5-Dimethyl-3-[4-(trifluoromethoxy)anilino]cyclohex-2-enone ; _journal_coeditor_code LH5206 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o603 _journal_page_last o604 _journal_volume 67 _journal_year 2011 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 93.694 _cell_angle_gamma 90.000 _cell_length_a 6.1030 _cell_length_b 8.3925 _cell_length_c 28.2487 _exptl_crystal_F_000 624.00 _reflns_d_resolution_high 0.8013 _[local]_cod_data_source_file lh5206Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' henry13 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 101.74 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 1028.84 906.12 5.20 o 4 0 0 30.85 32.84 1.54 o 6 0 0 12.01 8.50 1.15 o 1 1 0 2467.97 2421.28 7.15 o 2 1 0 18.78 11.41 0.55 o 3 1 0 504.75 487.88 10.69 o 4 1 0 437.18 455.82 5.81 o 5 1 0 997.41 892.74 12.19 o 6 1 0 401.23 401.92 9.02 o 7 1 0 236.00 257.79 3.66 o 0 2 0 932.25 1038.73 3.67 o 1 2 0 385.80 416.29 7.07 o 2 2 0 1908.28 1970.82 9.43 o 3 2 0 142.50 131.96 3.03 o 4 2 0 116.40 96.00 3.08 o 5 2 0 224.70 234.33 3.39 o 6 2 0 1.64 2.40 0.61 o 7 2 0 4.84 4.86 0.73 o 1 3 0 455.86 476.03 6.15 o 2 3 0 537.44 593.66 5.67 o 3 3 0 63.36 96.47 2.78 o 4 3 0 493.28 526.70 3.84 o 5 3 0 34.53 37.55 1.19 o 6 3 0 94.73 86.93 3.21 o 7 3 0 7.35 8.98 0.68 o 0 4 0 10350.98 10736.37 230.53 o 1 4 0 1410.89 1595.49 6.09 o 2 4 0 648.58 645.13 6.34 o 3 4 0 0.71 0.91 1.09 o 4 4 0 256.76 249.97 5.61 o 5 4 0 101.80 104.62 1.66 o 6 4 0 94.90 83.32 1.30 o 1 5 0 1167.62 1348.92 9.56 o 2 5 0 116.71 111.20 2.81 o 3 5 0 15.35 19.35 1.02 o 4 5 0 35.00 36.06 1.63 o 5 5 0 9.21 6.55 0.52 o 6 5 0 5.00 10.71 1.11 o 0 6 0 215.53 206.93 4.43 o 1 6 0 50.85 51.43 1.16 o 2 6 0 19.10 16.40 0.60 o 3 6 0 9.58 8.92 1.05 o 4 6 0 11.69 14.41 1.30 o 5 6 0 76.90 88.37 1.66 o 1 7 0 54.09 59.13 1.03 o 2 7 0 0.01 0.93 0.45 o 3 7 0 112.35 118.15 1.94 o 4 7 0 115.57 89.65 2.28 o 5 7 0 22.41 27.98 1.13 o 0 8 0 272.67 280.45 3.86 o 1 8 0 1.49 1.64 0.60 o 2 8 0 427.92 464.12 3.12 o 3 8 0 1.33 1.51 0.57 o 4 8 0 9.72 8.54 0.89 o 1 9 0 55.48 54.03 4.82 o 2 9 0 22.50 21.92 2.33 o 3 9 0 15.53 18.56 0.86 o 0 10 0 193.81 204.14 2.45 o 1 10 0 0.83 2.45 0.69 o -7 0 1 210.33 221.81 2.62 o -5 0 1 1128.55 1070.16 4.92 o -3 0 1 307.08 281.56 3.72 o -1 0 1 1275.49 1264.75 4.35 o 1 0 1 3862.92 3631.38 29.25 o 3 0 1 3604.24 3348.06 12.56 o 5 0 1 869.04 786.35 4.29 o 7 0 1 62.46 65.66 1.55 o -7 1 1 21.96 30.61 0.79 o -6 1 1 193.19 192.03 3.77 o -5 1 1 58.38 60.82 1.10 o -4 1 1 3.96 4.38 1.00 o -3 1 1 2.46 4.77 0.56 o -2 1 1 82.10 74.87 1.65 o -1 1 1 773.88 792.04 2.23 o 0 1 1 232.11 261.66 1.17 o 1 1 1 3620.29 3507.48 8.50 o 2 1 1 597.57 540.07 3.45 o 3 1 1 161.40 151.48 3.03 o 4 1 1 5.77 16.80 1.46 o 5 1 1 334.75 302.67 2.24 o 6 1 1 148.88 135.09 2.39 o 7 1 1 21.39 18.91 0.70 o -7 2 1 23.00 32.91 1.14 o -6 2 1 1.75 4.51 1.00 o -5 2 1 87.22 101.06 7.25 o -4 2 1 261.36 260.50 4.72 o -3 2 1 501.33 502.89 5.76 o -2 2 1 1.84 9.98 1.01 o -1 2 1 3253.72 3171.37 13.00 o 0 2 1 3145.17 3153.28 24.62 o 1 2 1 68.04 62.09 1.22 o 2 2 1 82.35 89.24 2.13 o 3 2 1 669.72 717.75 6.69 o 4 2 1 36.58 28.16 1.71 o 5 2 1 17.65 20.19 1.07 o 6 2 1 3.13 4.13 0.55 o 7 2 1 4.41 4.92 0.74 o -7 3 1 0.00 -0.01 0.52 o -6 3 1 0.07 0.29 0.61 o -5 3 1 2.85 3.68 0.71 o -4 3 1 48.76 56.43 1.38 o -3 3 1 595.08 662.78 7.05 o -2 3 1 156.46 205.50 3.43 o -1 3 1 578.94 548.92 2.99 o 0 3 1 5516.99 5438.30 20.62 o 1 3 1 322.14 360.38 9.04 o 2 3 1 68.53 81.75 2.21 o 3 3 1 133.09 141.98 3.27 o 4 3 1 139.77 144.59 2.12 o 5 3 1 12.51 17.68 1.42 o 6 3 1 4.25 2.36 0.64 o 7 3 1 13.94 17.20 0.79 o -6 4 1 3.83 4.49 0.65 o -5 4 1 6.81 12.81 0.66 o -4 4 1 327.36 326.54 3.34 o -3 4 1 288.59 276.06 4.83 o -2 4 1 1.32 3.56 1.02 o -1 4 1 1137.17 1210.31 23.28 o 0 4 1 5.49 8.36 0.43 o 1 4 1 13.61 15.11 0.76 o 2 4 1 2.21 4.02 0.93 o 3 4 1 284.21 244.95 4.42 o 4 4 1 213.37 234.15 2.11 o 5 4 1 62.31 63.37 1.32 o 6 4 1 0.21 0.56 0.53 o -6 5 1 0.82 0.75 0.61 o -5 5 1 2.96 6.05 0.54 o -4 5 1 38.04 28.91 1.53 o -3 5 1 7.10 11.14 0.98 o -2 5 1 0.27 2.07 1.20 o -1 5 1 520.24 580.62 10.19 o 0 5 1 13.23 14.94 0.97 o 1 5 1 309.60 334.65 3.79 o 2 5 1 113.22 102.91 2.68 o 3 5 1 36.17 41.95 1.29 o 4 5 1 36.77 35.27 1.63 o 5 5 1 15.32 12.93 0.82 o 6 5 1 17.36 21.97 0.61 o -5 6 1 6.29 5.85 0.65 o -4 6 1 61.65 55.72 2.00 o -3 6 1 47.28 32.25 1.12 o -2 6 1 146.26 134.28 2.73 o -1 6 1 193.67 199.42 3.10 o 0 6 1 51.69 48.07 1.70 o 1 6 1 1.14 2.98 1.64 o 2 6 1 362.38 361.94 10.31 o 3 6 1 96.91 112.08 1.95 o 4 6 1 14.88 14.82 1.27 o 5 6 1 0.23 0.72 0.56 o -5 7 1 20.42 17.43 0.96 o -4 7 1 26.82 35.47 1.59 o -3 7 1 39.43 34.25 1.13 o -2 7 1 55.17 43.74 1.23 o -1 7 1 39.76 40.26 1.11 o 0 7 1 31.19 19.58 0.95 o 1 7 1 4.43 4.21 0.52 o 2 7 1 116.18 104.37 1.87 o 3 7 1 2.73 3.89 0.68 o 4 7 1 13.43 12.32 1.21 o 5 7 1 3.19 2.80 0.50 o -4 8 1 36.98 36.26 1.31 o -3 8 1 2.08 2.76 0.57 o -2 8 1 30.18 33.42 0.84 o -1 8 1 50.69 41.71 1.16 o 0 8 1 27.51 26.45 1.04 o 1 8 1 30.02 27.02 1.16 o 2 8 1 83.52 92.02 5.08 o 3 8 1 6.77 8.07 0.67 o 4 8 1 22.77 25.55 1.19 o -3 9 1 7.15 5.83 0.63 o -2 9 1 5.83 10.78 0.54 o -1 9 1 0.04 0.57 0.81 o 0 9 1 139.70 134.56 1.79 o 1 9 1 26.11 26.26 0.94 o 2 9 1 0.09 0.39 0.53 o 3 9 1 126.03 137.93 1.94 o 0 10 1 25.81 25.35 0.71 o 1 10 1 296.24 283.48 2.66 o -6 0 2 142.93 154.95 2.85 o -4 0 2 64.10 67.56 2.25 o -2 0 2 791.49 856.97 5.14 o 2 0 2 26.76 22.61 0.97 o 4 0 2 90.95 97.25 2.51 o 6 0 2 1410.80 1393.45 8.37 o -7 1 2 116.79 113.21 1.29 o -6 1 2 111.99 128.64 3.65 o -5 1 2 193.56 168.48 3.80 o -4 1 2 355.00 391.80 10.83 o -3 1 2 168.88 182.82 5.22 o -2 1 2 4010.47 3875.76 7.57 o -1 1 2 208.26 208.72 0.77 o 0 1 2 868.54 902.24 9.64 o 2 1 2 4688.19 4510.77 12.71 o 3 1 2 1.80 1.40 0.60 o 4 1 2 480.45 459.25 5.70 o 5 1 2 266.96 246.25 2.52 o 6 1 2 60.41 54.62 1.32 o 7 1 2 197.86 214.53 1.81 o -7 2 2 74.87 76.28 1.59 o -6 2 2 104.73 109.30 2.46 o -5 2 2 2051.56 1929.82 7.10 o -4 2 2 32.90 33.69 1.92 o -3 2 2 499.94 528.52 6.03 o -2 2 2 1.05 1.78 0.80 o -1 2 2 2072.53 2028.17 7.94 o 0 2 2 972.16 967.39 17.07 o 2 2 2 1551.70 1473.85 8.08 o 3 2 2 347.88 327.83 4.64 o 4 2 2 41.61 47.29 2.05 o 5 2 2 16.59 8.88 0.65 o 6 2 2 123.99 124.30 3.29 o 7 2 2 46.63 46.37 1.33 o -7 3 2 14.78 14.09 0.77 o -6 3 2 203.63 213.66 6.50 o -5 3 2 12.99 9.89 0.77 o -4 3 2 282.88 287.41 2.24 o -3 3 2 267.23 236.62 4.34 o -2 3 2 412.87 435.14 5.09 o -1 3 2 15.57 13.75 0.95 o 0 3 2 15.70 11.28 0.36 o 1 3 2 1090.42 1123.49 22.59 o 2 3 2 8153.07 8355.59 20.78 o 3 3 2 159.08 194.54 3.80 o 4 3 2 2.10 1.40 0.99 o 5 3 2 71.09 64.81 1.44 o 6 3 2 0.45 1.82 0.60 o 7 3 2 2.99 2.71 0.52 o -6 4 2 126.83 157.87 2.96 o -5 4 2 17.60 15.23 0.68 o -4 4 2 275.17 242.92 2.86 o -3 4 2 509.34 493.81 6.54 o -2 4 2 984.32 943.06 7.92 o -1 4 2 23.68 30.69 0.98 o 0 4 2 59.23 71.30 1.65 o 1 4 2 57.43 83.76 1.44 o 2 4 2 196.51 209.36 3.53 o 3 4 2 63.63 56.50 2.30 o 4 4 2 12.14 11.01 0.94 o 5 4 2 28.36 27.34 1.04 o 6 4 2 101.36 126.25 4.77 o -6 5 2 0.06 0.83 0.59 o -5 5 2 0.45 1.01 0.50 o -4 5 2 66.34 56.17 1.96 o -3 5 2 71.09 74.66 1.52 o -2 5 2 42.51 36.60 1.40 o -1 5 2 0.82 1.89 0.64 o 0 5 2 3.17 5.32 1.06 o 1 5 2 330.33 397.43 12.52 o 2 5 2 61.59 42.13 1.34 o 3 5 2 102.05 111.56 1.73 o 4 5 2 38.38 36.66 1.65 o 5 5 2 44.41 48.56 1.27 o 6 5 2 11.63 13.31 0.88 o -5 6 2 119.67 112.94 2.34 o -4 6 2 5.68 3.95 1.05 o -3 6 2 79.21 78.58 4.29 o -2 6 2 26.01 20.75 0.92 o -1 6 2 185.85 180.87 4.46 o 0 6 2 1291.74 1297.36 17.09 o 1 6 2 399.09 396.79 4.20 o 2 6 2 0.55 0.17 0.90 o 3 6 2 35.62 31.14 2.58 o 4 6 2 33.21 26.99 1.52 o 5 6 2 28.60 28.99 0.96 o -5 7 2 53.47 51.40 1.38 o -4 7 2 1.32 3.06 0.97 o -3 7 2 28.96 23.96 1.01 o -2 7 2 6.12 5.60 0.55 o -1 7 2 175.20 178.02 2.16 o 0 7 2 20.69 22.01 0.77 o 1 7 2 18.17 16.96 0.64 o 2 7 2 167.76 164.05 2.54 o 3 7 2 64.57 62.25 2.25 o 4 7 2 0.03 0.46 0.91 o 5 7 2 1.11 2.62 0.47 o -4 8 2 86.70 86.79 1.83 o -3 8 2 28.87 31.21 0.93 o -2 8 2 3.13 4.60 0.57 o -1 8 2 61.03 55.64 1.31 o 0 8 2 27.71 25.88 0.97 o 1 8 2 0.01 0.89 0.57 o 2 8 2 239.23 207.75 8.34 o 3 8 2 9.92 6.12 0.65 o 4 8 2 95.04 103.96 2.03 o -3 9 2 5.28 8.45 0.65 o -2 9 2 317.09 308.58 1.74 o -1 9 2 48.75 48.18 3.79 o 0 9 2 37.50 32.36 1.42 o 1 9 2 37.34 26.10 1.42 o 2 9 2 26.06 22.99 0.77 o 3 9 2 9.02 13.42 0.80 o 0 10 2 4.39 2.53 0.49 o 1 10 2 153.77 149.01 2.02 o -7 0 3 96.47 88.09 1.67 o -5 0 3 10.27 20.50 5.39 o -3 0 3 3424.70 3254.45 12.61 o -1 0 3 6025.96 5517.66 38.30 o 1 0 3 561.29 625.98 13.35 o 3 0 3 229.80 212.98 3.25 o 5 0 3 236.65 220.99 3.30 o 7 0 3 15.30 18.31 1.00 o -7 1 3 116.13 142.17 3.49 o -6 1 3 237.92 257.44 9.74 o -5 1 3 17.30 19.98 0.65 o -4 1 3 15.91 13.42 1.21 o -3 1 3 705.75 727.12 17.35 o -2 1 3 432.71 389.75 3.88 o 0 1 3 412.16 392.63 1.53 o 2 1 3 986.22 1051.31 10.31 o 3 1 3 55.39 62.47 1.40 o 4 1 3 595.34 516.89 7.97 o 5 1 3 5.82 5.96 0.73 o 6 1 3 179.54 165.14 2.11 o 7 1 3 67.94 87.45 1.21 o -7 2 3 10.52 9.54 0.84 o -6 2 3 78.85 92.29 2.31 o -5 2 3 179.89 193.27 2.18 o -4 2 3 32.45 33.17 1.93 o -3 2 3 0.53 5.07 1.13 o -2 2 3 293.76 310.81 3.96 o -1 2 3 802.83 860.31 5.85 o 0 2 3 1760.21 1707.34 3.11 o 1 2 3 219.23 213.78 2.42 o 2 2 3 716.83 861.61 6.13 o 3 2 3 0.70 2.79 0.95 o 4 2 3 41.95 39.50 1.38 o 5 2 3 0.26 1.12 0.55 o 6 2 3 0.55 2.95 0.54 o 7 2 3 64.28 79.83 1.65 o -7 3 3 61.44 68.00 1.32 o -6 3 3 15.57 17.36 1.25 o -5 3 3 0.26 0.78 0.64 o -4 3 3 1.05 2.04 0.60 o -3 3 3 181.75 214.99 4.22 o -2 3 3 109.48 110.91 2.73 o -1 3 3 526.61 633.16 20.92 o 0 3 3 2359.42 2402.29 18.50 o 1 3 3 29.47 34.65 1.18 o 2 3 3 129.45 139.65 2.77 o 3 3 3 4.75 4.41 0.97 o 4 3 3 6.54 7.63 1.14 o 5 3 3 83.52 94.49 3.43 o 6 3 3 77.19 74.49 3.58 o 7 3 3 10.18 11.43 0.69 o -6 4 3 36.88 35.63 1.29 o -5 4 3 13.85 24.57 0.77 o -4 4 3 25.20 35.38 0.94 o -3 4 3 645.12 601.99 20.01 o -2 4 3 3.01 8.92 1.34 o -1 4 3 141.62 143.54 2.08 o 0 4 3 261.98 268.35 2.40 o 1 4 3 770.36 781.24 25.87 o 2 4 3 32.14 42.45 1.65 o 3 4 3 136.40 144.92 3.44 o 4 4 3 2.80 1.17 0.60 o 5 4 3 2.41 2.84 0.54 o 6 4 3 11.69 16.15 0.74 o -6 5 3 24.47 25.29 0.89 o -5 5 3 60.93 57.11 3.01 o -4 5 3 42.73 34.36 1.61 o -3 5 3 218.80 227.57 3.07 o -2 5 3 104.19 104.97 3.54 o -1 5 3 298.05 335.88 4.24 o 0 5 3 547.70 535.94 6.41 o 1 5 3 622.45 688.24 6.33 o 2 5 3 129.09 142.25 3.51 o 3 5 3 0.07 0.73 0.62 o 4 5 3 1.40 0.93 0.95 o 5 5 3 11.97 7.36 0.74 o 6 5 3 8.87 8.92 0.83 o -5 6 3 71.18 60.91 1.77 o -4 6 3 1.90 1.99 0.94 o -3 6 3 238.35 201.04 7.97 o -2 6 3 7.06 6.84 0.76 o -1 6 3 20.87 16.43 0.65 o 0 6 3 173.52 191.40 3.01 o 1 6 3 76.22 86.95 2.10 o 2 6 3 47.10 41.19 1.46 o 3 6 3 30.02 16.20 0.95 o 4 6 3 62.49 57.26 2.02 o 5 6 3 24.11 21.77 0.88 o -5 7 3 11.71 7.31 0.74 o -4 7 3 146.88 127.68 2.63 o -3 7 3 76.15 88.41 1.59 o -2 7 3 185.48 158.83 2.00 o -1 7 3 9.47 12.96 0.90 o 0 7 3 1.64 1.44 0.70 o 1 7 3 145.39 138.03 2.16 o 2 7 3 0.73 1.49 0.54 o 3 7 3 25.76 20.47 1.03 o 4 7 3 11.03 12.09 1.11 o 5 7 3 6.41 6.10 0.52 o -4 8 3 38.85 44.96 1.37 o -3 8 3 37.00 45.42 1.54 o -2 8 3 27.81 28.79 0.94 o -1 8 3 97.95 103.82 2.39 o 0 8 3 1.81 1.23 0.57 o 1 8 3 153.43 153.00 3.52 o 2 8 3 2.68 1.47 0.62 o 3 8 3 18.81 19.38 1.38 o 4 8 3 221.54 230.86 2.91 o -3 9 3 5.59 5.43 0.54 o -2 9 3 76.13 88.46 1.71 o -1 9 3 313.64 325.41 19.96 o 0 9 3 11.74 11.18 1.09 o 1 9 3 9.79 9.07 1.09 o 2 9 3 62.14 59.96 1.73 o 3 9 3 0.01 -0.10 0.57 o 0 10 3 4.17 3.54 0.67 o 1 10 3 1.75 2.46 0.62 o -6 0 4 452.19 444.81 4.57 o -4 0 4 1359.04 1301.06 9.40 o -2 0 4 121.95 86.65 1.76 o 2 0 4 3480.87 3504.55 20.22 o 4 0 4 317.37 350.54 4.67 o 6 0 4 652.71 599.89 5.60 o -7 1 4 30.95 41.49 0.80 o -6 1 4 25.99 37.78 1.06 o -5 1 4 13.22 20.94 0.65 o -4 1 4 1679.35 1699.19 74.08 o -3 1 4 1238.39 1365.51 49.52 o -2 1 4 40.40 38.71 0.73 o -1 1 4 3064.36 3201.89 11.62 o 1 1 4 3254.30 3060.35 7.54 o 2 1 4 1099.96 1225.46 9.09 o 3 1 4 47.01 41.13 1.02 o 4 1 4 743.92 727.47 7.36 o 5 1 4 61.51 45.60 1.23 o 6 1 4 45.68 39.03 1.18 o 7 1 4 60.34 61.05 1.02 o -7 2 4 0.80 0.71 0.63 o -6 2 4 253.46 246.81 3.52 o -5 2 4 703.90 658.29 23.44 o -4 2 4 0.68 3.20 1.40 o -3 2 4 50.50 80.00 6.68 o -2 2 4 399.39 418.69 4.68 o -1 2 4 758.95 796.12 3.75 o 0 2 4 1539.15 1443.49 5.44 o 1 2 4 2864.60 3088.56 14.53 o 2 2 4 10.52 16.37 3.83 o 3 2 4 1230.38 1375.64 9.25 o 4 2 4 576.06 530.33 4.69 o 5 2 4 296.33 237.09 2.58 o 6 2 4 0.01 0.51 0.52 o 7 2 4 105.59 115.83 1.92 o -7 3 4 10.34 15.94 0.77 o -6 3 4 0.47 1.80 1.00 o -5 3 4 58.25 68.42 2.20 o -4 3 4 905.75 911.87 4.37 o -3 3 4 227.41 248.52 10.47 o -2 3 4 71.82 80.08 4.01 o -1 3 4 1499.16 1579.88 6.10 o 0 3 4 105.34 135.37 1.53 o 1 3 4 3.43 6.75 0.51 o 2 3 4 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