#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:37:29 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181076 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/56/2215600.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_2215600_Fobs loop_ _publ_author_name 'Yuan, Guang-Xin' 'Sun, Jing-Bo' 'Zhang, Li-Hua' 'Lu, Gang' _publ_section_title ; 2-[(4-Bromophenyl)(4-fluorophenylamino)methyl]cyclohexanone ; _journal_coeditor_code NC2047 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3960 _journal_volume 63 _journal_year 2007 _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 103.031 _cell_angle_gamma 90.000 _cell_length_a 12.6501 _cell_length_b 8.2310 _cell_length_c 17.0111 _exptl_crystal_F_000 768.00 _reflns_d_resolution_high 0.8379 _cod_data_source_file nc2047Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' cd27327 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 270.14 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+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 0 111.37 130.53 8.27 o 4 0 0 2097.99 2188.86 139.75 o 6 0 0 1474.12 1498.94 58.31 o 8 0 0 237.78 220.59 26.71 o 10 0 0 181.50 157.92 42.90 o 12 0 0 1932.73 1563.29 112.90 o 1 1 0 6481.56 7095.30 522.35 o 2 1 0 2703.05 2611.21 32.16 o 3 1 0 1443.06 1531.18 75.78 o 4 1 0 70.02 89.82 8.71 o 5 1 0 366.58 381.25 16.03 o 6 1 0 352.41 318.32 16.52 o 7 1 0 303.80 295.44 17.74 o 8 1 0 352.15 368.40 21.26 o 9 1 0 934.74 868.70 46.31 o 10 1 0 343.51 351.86 31.15 o 11 1 0 615.18 601.71 49.62 o 12 1 0 0.42 4.74 24.40 o 13 1 0 53.66 47.98 33.03 o 14 1 0 4.64 -7.06 32.02 o 0 2 0 276.75 245.93 22.35 o 1 2 0 2955.33 3201.34 296.02 o 2 2 0 6059.84 6992.00 662.34 o 3 2 0 3487.82 3470.16 174.87 o 4 2 0 462.37 467.57 23.07 o 5 2 0 1242.54 1183.30 74.71 o 6 2 0 5.68 14.54 8.94 o 7 2 0 528.36 538.31 25.55 o 8 2 0 160.94 160.69 22.07 o 9 2 0 73.30 97.30 20.45 o 10 2 0 6.65 13.48 16.99 o 11 2 0 84.22 62.80 28.70 o 12 2 0 24.91 25.17 27.93 o 13 2 0 9.60 9.80 29.09 o 14 2 0 49.55 34.78 36.31 o 1 3 0 1140.41 1079.18 97.65 o 2 3 0 1114.39 1146.46 91.16 o 3 3 0 64.79 80.65 8.95 o 4 3 0 3267.55 3426.88 197.57 o 5 3 0 871.21 906.62 44.35 o 6 3 0 6623.49 6873.00 328.16 o 7 3 0 54.76 64.69 13.67 o 8 3 0 591.55 588.63 34.08 o 9 3 0 171.19 142.48 24.30 o 10 3 0 108.70 118.21 24.45 o 11 3 0 0.59 5.92 18.90 o 12 3 0 0.46 1.65 25.13 o 13 3 0 0.04 1.43 30.26 o 14 3 0 0.57 -3.13 33.44 o 0 4 0 1090.10 931.41 56.45 o 1 4 0 342.87 330.88 19.63 o 2 4 0 540.46 597.93 36.67 o 3 4 0 3000.69 3236.25 327.46 o 4 4 0 1075.00 1202.46 150.51 o 5 4 0 3006.93 3221.59 205.02 o 6 4 0 7.88 8.17 11.58 o 7 4 0 585.34 660.36 49.81 o 8 4 0 223.68 227.80 28.02 o 9 4 0 351.98 336.72 33.18 o 10 4 0 264.96 272.96 33.46 o 11 4 0 14.23 4.31 20.68 o 12 4 0 9.20 6.97 28.64 o 13 4 0 31.35 41.31 51.16 o 1 5 0 1540.76 1426.03 41.12 o 2 5 0 117.88 118.77 16.87 o 3 5 0 439.75 495.06 26.23 o 4 5 0 1446.19 1489.19 201.89 o 5 5 0 7.03 13.13 12.44 o 6 5 0 4.24 8.48 12.82 o 7 5 0 119.27 156.17 26.01 o 8 5 0 1039.81 1071.70 66.14 o 9 5 0 2.48 11.74 19.37 o 10 5 0 18.14 23.05 22.76 o 11 5 0 273.42 297.53 50.02 o 12 5 0 4.47 10.97 34.11 o 0 6 0 1559.66 1437.68 87.38 o 1 6 0 299.72 318.14 27.63 o 2 6 0 511.68 487.92 40.63 o 3 6 0 6.28 16.80 23.06 o 4 6 0 407.09 429.56 58.98 o 5 6 0 1.06 7.97 15.34 o 6 6 0 121.38 136.06 26.20 o 7 6 0 120.05 131.18 26.89 o 8 6 0 81.15 99.50 34.89 o 9 6 0 12.95 13.82 28.99 o 10 6 0 8.47 -6.35 31.62 o 11 6 0 17.64 -1.85 34.51 o 1 7 0 417.10 370.46 42.44 o 2 7 0 3.62 12.38 26.07 o 3 7 0 346.70 352.13 35.36 o 4 7 0 102.75 113.80 32.76 o 5 7 0 50.00 67.88 29.13 o 6 7 0 36.61 74.96 31.46 o 7 7 0 97.84 86.66 41.31 o 8 7 0 54.94 88.16 36.44 o 9 7 0 49.19 70.81 36.51 o 10 7 0 10.25 8.41 37.53 o 0 8 0 250.70 143.73 46.92 o 1 8 0 13.82 7.94 23.84 o 2 8 0 78.75 34.78 25.89 o 3 8 0 51.16 59.98 31.24 o 4 8 0 0.49 21.51 28.46 o 5 8 0 167.50 198.62 43.83 o 6 8 0 8.59 -11.62 29.25 o 7 8 0 103.10 147.08 42.31 o 8 8 0 0.56 -3.23 35.50 o 1 9 0 8.21 -2.45 21.57 o 2 9 0 90.70 30.98 24.81 o 3 9 0 58.87 36.76 35.53 o 4 9 0 8.22 19.28 39.72 o 5 9 0 0.11 -1.22 31.90 o -13 0 1 16.59 12.82 36.12 o -11 0 1 829.02 611.76 70.64 o -9 0 1 110.95 104.96 24.20 o -7 0 1 2717.29 2717.12 121.27 o -5 0 1 12864.29 14082.98 465.17 o -3 0 1 3417.61 3799.22 51.15 o -1 0 1 2431.88 2290.92 39.29 o 1 0 1 364.52 323.78 15.89 o 3 0 1 1134.71 1079.54 63.50 o 5 0 1 2621.73 2714.23 193.08 o 7 0 1 1628.69 1468.95 176.45 o 9 0 1 431.83 372.92 54.44 o 11 0 1 199.36 236.61 59.31 o 13 0 1 111.54 70.96 48.83 o -14 1 1 3.65 -0.50 28.35 o -13 1 1 1.48 -0.46 26.46 o -12 1 1 0.40 -3.42 24.22 o -11 1 1 104.97 65.56 26.32 o -10 1 1 231.99 213.19 26.91 o -9 1 1 810.81 760.04 30.44 o -8 1 1 259.24 251.72 19.56 o -7 1 1 303.59 359.08 20.58 o -6 1 1 3537.52 3421.39 148.49 o -5 1 1 220.92 225.92 13.68 o -4 1 1 6657.11 6895.70 422.29 o -3 1 1 1142.70 1168.82 87.47 o -2 1 1 12975.27 15609.12 2033.13 o -1 1 1 109.59 123.23 9.43 o 0 1 1 3298.85 3570.64 482.85 o 1 1 1 1084.60 1144.64 123.97 o 2 1 1 19107.55 20641.96 734.82 o 3 1 1 1182.99 1120.74 44.18 o 4 1 1 11693.23 12167.80 752.08 o 5 1 1 437.39 418.23 23.37 o 6 1 1 3813.92 3854.57 150.23 o 7 1 1 1570.58 1740.39 91.20 o 8 1 1 393.40 384.66 27.18 o 9 1 1 164.63 163.27 23.47 o 10 1 1 321.69 304.27 39.37 o 11 1 1 1.58 7.76 22.20 o 12 1 1 41.12 28.71 26.96 o 13 1 1 2.52 4.42 27.37 o 14 1 1 25.40 20.27 37.15 o -14 2 1 10.44 33.06 34.97 o -13 2 1 111.29 97.24 36.79 o -12 2 1 76.93 91.22 32.14 o -11 2 1 105.52 115.04 25.61 o -10 2 1 429.24 406.17 34.85 o -9 2 1 248.90 234.06 26.44 o -8 2 1 242.83 252.23 20.37 o -7 2 1 645.70 625.43 30.67 o -6 2 1 646.15 678.85 39.40 o -5 2 1 1695.55 1673.41 108.30 o -4 2 1 1598.00 1690.32 69.70 o -3 2 1 60.16 43.41 17.85 o -2 2 1 7815.08 8535.39 594.42 o -1 2 1 44.92 43.09 5.87 o 0 2 1 6173.94 5411.32 82.40 o 1 2 1 1161.53 1119.72 143.49 o 2 2 1 7526.12 8112.41 680.07 o 3 2 1 215.58 210.47 13.01 o 4 2 1 4637.84 4811.58 202.89 o 5 2 1 248.76 230.42 14.13 o 6 2 1 3.50 4.76 7.86 o 7 2 1 1171.82 1245.94 74.79 o 8 2 1 517.86 482.15 30.14 o 9 2 1 165.11 159.11 24.04 o 10 2 1 236.82 239.47 29.69 o 11 2 1 67.24 31.55 25.80 o 12 2 1 199.96 189.10 40.25 o 13 2 1 10.22 14.52 29.74 o 14 2 1 34.03 39.50 36.40 o -14 3 1 1.86 14.53 35.16 o -13 3 1 33.70 43.51 33.40 o -12 3 1 31.02 31.12 28.51 o -11 3 1 31.96 45.97 21.29 o -10 3 1 182.49 183.90 27.38 o -9 3 1 896.72 860.09 59.70 o -8 3 1 335.81 294.57 22.13 o -7 3 1 405.12 399.22 22.81 o -6 3 1 107.04 128.48 14.87 o -5 3 1 1531.60 1577.80 49.26 o -4 3 1 209.05 178.52 30.37 o -3 3 1 904.54 909.06 79.36 o -2 3 1 415.39 408.90 24.25 o -1 3 1 4157.89 4010.67 183.79 o 0 3 1 101.18 111.56 17.01 o 1 3 1 4854.17 4840.30 716.03 o 2 3 1 994.34 1030.66 150.93 o 3 3 1 3614.49 3833.66 319.93 o 4 3 1 461.67 478.71 35.91 o 5 3 1 355.29 399.88 19.15 o 6 3 1 108.09 149.07 15.48 o 7 3 1 10.89 6.00 13.02 o 8 3 1 43.63 29.10 16.43 o 9 3 1 279.13 243.83 28.56 o 10 3 1 18.78 22.92 18.45 o 11 3 1 266.97 226.56 40.89 o 12 3 1 0.17 -2.39 26.98 o 13 3 1 43.29 42.91 35.17 o -13 4 1 2.09 -5.19 45.12 o -12 4 1 1.23 14.12 30.21 o -11 4 1 37.50 46.27 23.67 o -10 4 1 356.99 344.24 35.04 o -9 4 1 140.80 138.54 24.48 o -8 4 1 268.53 281.19 29.45 o -7 4 1 357.69 405.17 25.41 o -6 4 1 398.21 406.72 23.92 o -5 4 1 227.57 268.25 20.06 o -4 4 1 683.86 759.68 110.76 o -3 4 1 681.31 649.90 71.53 o -2 4 1 2123.15 1960.69 174.83 o -1 4 1 347.12 324.20 20.96 o 0 4 1 2162.26 1712.90 119.79 o 1 4 1 39.39 44.60 17.29 o 2 4 1 3815.13 4182.50 404.35 o 3 4 1 839.03 918.05 159.51 o 4 4 1 714.56 808.40 75.49 o 5 4 1 985.59 1034.96 55.81 o 6 4 1 983.76 1020.61 33.18 o 7 4 1 44.63 61.09 19.29 o 8 4 1 115.52 126.12 23.57 o 9 4 1 21.29 20.14 18.43 o 10 4 1 90.59 117.70 26.75 o 11 4 1 2.96 -9.25 20.70 o 12 4 1 113.15 101.39 37.76 o 13 4 1 39.19 27.10 36.60 o -12 5 1 1.24 13.40 33.52 o -11 5 1 71.07 81.99 35.51 o -10 5 1 101.96 124.49 37.16 o -9 5 1 258.64 321.59 45.97 o -8 5 1 152.95 154.74 27.20 o -7 5 1 18.01 20.55 17.30 o -6 5 1 1195.11 1358.26 103.02 o -5 5 1 120.64 121.17 19.65 o -4 5 1 1525.33 1422.88 114.76 o -3 5 1 322.03 294.05 29.92 o -2 5 1 188.38 175.81 19.70 o -1 5 1 250.00 241.32 22.02 o 0 5 1 4.58 -2.76 16.98 o 1 5 1 856.76 789.38 39.84 o 2 5 1 1565.84 1757.31 159.91 o 3 5 1 1424.84 1572.00 162.32 o 4 5 1 458.16 502.45 36.46 o 5 5 1 9.49 6.59 12.88 o 6 5 1 1504.65 1666.77 102.93 o 7 5 1 78.73 103.88 23.63 o 8 5 1 171.33 214.96 30.69 o 9 5 1 209.04 237.21 33.59 o 10 5 1 0.71 0.39 21.38 o 11 5 1 9.82 7.20 23.63 o 12 5 1 51.50 80.71 54.65 o -11 6 1 45.67 50.15 37.14 o -10 6 1 0.08 -11.88 28.38 o -9 6 1 12.28 29.96 30.69 o -8 6 1 90.63 99.03 33.18 o -7 6 1 132.41 157.32 36.27 o -6 6 1 563.84 588.24 39.84 o -5 6 1 863.84 781.78 86.42 o -4 6 1 10.94 15.08 15.69 o -3 6 1 1118.32 1054.94 54.87 o -2 6 1 188.06 176.72 34.37 o -1 6 1 49.22 46.17 16.90 o 0 6 1 27.46 28.20 15.88 o 1 6 1 403.10 452.97 43.93 o 2 6 1 24.93 32.18 24.15 o 3 6 1 381.56 487.39 50.70 o 4 6 1 229.22 256.19 24.57 o 5 6 1 480.23 554.11 37.71 o 6 6 1 286.57 337.13 34.57 o 7 6 1 322.59 383.53 37.68 o 8 6 1 36.70 44.30 23.58 o 9 6 1 208.52 272.50 47.85 o 10 6 1 2.89 4.70 30.44 o 11 6 1 4.92 -2.64 33.78 o -10 7 1 9.54 -2.99 35.17 o -9 7 1 2.04 2.88 32.22 o -8 7 1 5.91 1.43 28.88 o -7 7 1 20.65 24.02 29.27 o -6 7 1 90.12 154.30 38.00 o -5 7 1 2.11 -1.45 25.32 o -4 7 1 376.75 375.59 45.81 o -3 7 1 63.42 40.11 29.55 o -2 7 1 741.22 713.14 81.55 o -1 7 1 27.66 28.60 24.64 o 0 7 1 3.61 0.87 23.09 o 1 7 1 487.03 379.74 44.39 o 2 7 1 72.02 63.20 30.33 o 3 7 1 31.88 29.13 29.73 o 4 7 1 35.94 51.57 25.82 o 5 7 1 0.88 -7.01 18.30 o 6 7 1 136.86 175.18 31.36 o 7 7 1 5.34 23.15 30.19 o 8 7 1 123.98 149.37 40.92 o 9 7 1 15.13 20.28 35.31 o 10 7 1 51.39 63.39 41.27 o -8 8 1 39.59 40.17 37.96 o -7 8 1 1.10 -18.85 32.21 o -6 8 1 1.54 11.58 31.13 o -5 8 1 54.10 30.93 49.14 o -4 8 1 22.05 18.19 27.23 o -3 8 1 27.14 28.50 27.21 o -2 8 1 32.50 5.08 24.32 o -1 8 1 44.32 34.76 25.63 o 0 8 1 260.69 128.61 31.09 o 1 8 1 11.97 10.76 25.09 o 2 8 1 81.92 73.99 31.30 o 3 8 1 13.03 19.59 32.06 o 4 8 1 6.53 5.34 27.69 o 5 8 1 6.05 -2.36 28.40 o 6 8 1 0.03 -11.26 28.79 o 7 8 1 21.36 17.85 32.24 o 8 8 1 22.69 48.55 37.52 o -6 9 1 22.94 39.45 37.15 o -5 9 1 2.02 -0.64 41.20 o -4 9 1 45.43 1.91 30.29 o -3 9 1 158.77 117.99 78.64 o -2 9 1 28.53 24.88 26.86 o -1 9 1 116.35 41.14 23.66 o 0 9 1 0.45 -3.32 22.48 o 1 9 1 231.27 77.46 28.09 o 2 9 1 16.82 -1.74 25.04 o 3 9 1 26.39 11.76 37.28 o 4 9 1 55.84 30.12 30.86 o 5 9 1 4.33 -16.58 33.06 o -14 0 2 247.59 163.95 58.46 o -12 0 2 44.47 53.91 38.66 o -10 0 2 61.20 51.21 22.28 o -8 0 2 802.84 744.54 39.30 o -6 0 2 170.13 150.18 19.13 o -4 0 2 871.56 924.44 29.84 o -2 0 2 72973.52 70345.97 490.81 o 0 0 2 1273.50 1405.89 225.16 o 2 0 2 5940.96 5276.91 117.94 o 4 0 2 6446.40 5893.00 281.31 o 6 0 2 264.52 240.80 20.04 o 8 0 2 113.22 99.47 19.96 o 10 0 2 1141.79 1018.58 85.90 o 12 0 2 6.67 8.90 40.67 o 14 0 2 13.96 53.70 55.08 o -14 1 2 3.33 1.92 29.36 o -13 1 2 43.58 68.22 32.45 o -12 1 2 0.35 -7.09 21.63 o -11 1 2 430.77 459.09 37.13 o -10 1 2 0.43 5.48 13.16 o -9 1 2 935.71 910.45 62.19 o -8 1 2 38.79 49.74 12.83 o -7 1 2 1983.31 1936.28 69.06 o -6 1 2 1751.99 1821.41 70.66 o -5 1 2 124.23 138.96 11.99 o -4 1 2 7108.15 7913.32 397.47 o -3 1 2 9827.27 9609.82 844.68 o -2 1 2 363.04 386.05 31.78 o -1 1 2 1296.86 1387.91 73.10 o 0 1 2 464.61 418.51 53.59 o 1 1 2 543.49 567.66 33.18 o 2 1 2 771.97 789.68 30.46 o 3 1 2 3516.75 3457.08 82.67 o 4 1 2 680.18 641.08 40.22 o 5 1 2 66.34 65.50 8.35 o 6 1 2 5296.59 5535.69 181.46 o 7 1 2 481.16 515.86 21.12 o 8 1 2 992.23 914.41 62.92 o 9 1 2 536.59 416.23 41.71 o 10 1 2 75.73 72.44 27.21 o 11 1 2 94.96 80.98 30.00 o 12 1 2 6.78 6.79 27.30 o 13 1 2 31.58 36.25 34.81 o 14 1 2 0.39 14.38 35.12 o -14 2 2 7.85 -8.73 29.58 o -13 2 2 108.23 73.50 33.44 o -12 2 2 177.35 147.31 34.58 o -11 2 2 172.56 134.69 26.05 o -10 2 2 321.71 289.89 29.91 o -9 2 2 92.74 119.86 18.03 o -8 2 2 20.95 15.10 12.02 o -7 2 2 589.77 589.01 39.55 o -6 2 2 396.13 364.49 18.57 o -5 2 2 3274.26 3405.88 109.02 o -4 2 2 424.26 428.69 18.41 o -3 2 2 10536.15 12021.88 788.37 o -2 2 2 386.42 401.89 27.12 o -1 2 2 6299.97 6126.56 362.62 o 0 2 2 35936.95 36859.06 3025.21 o 1 2 2 10464.70 12197.00 1409.19 o 2 2 2 15637.95 16862.27 1285.21 o 3 2 2 5823.38 6316.79 338.54 o 4 2 2 48.97 36.77 7.23 o 5 2 2 1011.29 886.15 51.33 o 6 2 2 52.85 60.57 9.85 o 7 2 2 3110.49 2975.19 166.05 o 8 2 2 23.22 19.16 14.01 o 9 2 2 270.04 259.90 28.12 o 10 2 2 1.41 1.37 21.19 o 11 2 2 10.67 26.80 26.02 o 12 2 2 171.89 158.22 39.45 o 13 2 2 2.15 5.13 31.25 o -14 3 2 37.64 38.13 49.36 o -13 3 2 4.64 8.58 41.94 o -12 3 2 1.41 4.14 20.79 o -11 3 2 0.18 -7.46 17.08 o -10 3 2 109.62 101.27 23.34 o -9 3 2 79.58 64.56 19.54 o -8 3 2 2226.78 2182.75 103.34 o -7 3 2 0.15 -1.30 10.29 o -6 3 2 1654.25 1547.25 78.18 o -5 3 2 0.59 -1.25 9.05 o -4 3 2 1973.54 2160.61 175.99 o -3 3 2 210.42 232.60 14.60 o -2 3 2 3173.74 3706.69 337.93 o -1 3 2 426.77 397.46 19.22 o 0 3 2 10.80 19.96 8.51 o 1 3 2 29.12 28.93 9.85 o 2 3 2 33.46 32.24 8.86 o 3 3 2 3.19 4.43 7.56 o 4 3 2 2858.61 3115.80 147.87 o 5 3 2 187.90 196.71 15.04 o 6 3 2 1462.57 1594.82 62.77 o 7 3 2 65.36 52.85 17.58 o 8 3 2 1249.43 1240.59 50.70 o 9 3 2 0.03 -1.10 16.14 o 10 3 2 309.26 345.44 35.39 o 11 3 2 162.25 122.85 34.29 o 12 3 2 47.55 65.75 34.11 o 13 3 2 3.73 -0.07 31.71 o -13 4 2 1.53 -6.88 31.82 o -12 4 2 63.50 65.75 34.33 o -11 4 2 9.18 2.38 26.80 o -10 4 2 72.79 62.95 22.74 o -9 4 2 8.17 9.96 17.60 o -8 4 2 134.65 135.58 19.51 o -7 4 2 683.83 744.38 35.87 o -6 4 2 14.85 23.57 12.04 o -5 4 2 726.97 789.22 61.92 o -4 4 2 319.31 347.05 23.54 o -3 4 2 1090.11 1122.56 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