#------------------------------------------------------------------------------ #$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: svn://www.crystallography.net/cod/hkl/2/21/44/2214478.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_2214478_Fobs loop_ _publ_author_name 'Liu, Y.-F.' 'Xia, H.-T.' 'Yang, S.-P.' 'Wang, D.-Q.' _publ_section_title ; 2-[(4-Chlorophenyl)aminomethyl]-6-methoxyphenol ; _journal_coeditor_code AT2320 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3561 _journal_volume 63 _journal_year 2007 _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 109.496 _cell_angle_gamma 90.000 _cell_length_a 24.3462 _cell_length_b 5.4437 _cell_length_c 20.4784 _exptl_crystal_F_000 1104.00 _reflns_d_resolution_high 0.8407 _[local]_cod_data_source_file at2320Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 070501h in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 260.14 _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 0 402.52 369.21 17.88 o 4 0 0 8058.05 8585.62 216.51 o 6 0 0 3422.64 3029.70 82.76 o 8 0 0 4847.06 5303.63 146.07 o 10 0 0 13983.85 13891.95 354.07 o 12 0 0 2359.85 2119.16 68.27 o 14 0 0 138.36 85.06 17.21 o 16 0 0 1750.11 1546.72 61.86 o 18 0 0 28.62 -18.07 21.82 o 20 0 0 1402.07 1340.20 86.59 o 22 0 0 44.46 17.63 29.38 o 24 0 0 283.50 171.47 50.88 o 26 0 0 88.32 46.26 40.38 o 1 1 0 20370.81 18577.09 381.34 o 3 1 0 2504.74 2469.10 49.47 o 5 1 0 12565.02 12742.88 343.20 o 7 1 0 8082.63 8141.07 461.48 o 9 1 0 1.02 32.29 10.55 o 11 1 0 638.18 543.58 38.53 o 13 1 0 539.67 555.39 30.34 o 15 1 0 296.20 393.39 29.02 o 17 1 0 32.67 5.58 13.96 o 19 1 0 10.00 10.90 21.38 o 21 1 0 7.05 3.91 19.15 o 23 1 0 119.78 99.00 42.88 o 25 1 0 116.97 78.03 30.79 o 0 2 0 4165.95 4061.47 173.74 o 2 2 0 2122.31 2108.97 47.85 o 4 2 0 3591.01 3656.55 97.38 o 6 2 0 19.74 41.28 11.28 o 8 2 0 1069.50 1026.36 57.30 o 10 2 0 1403.96 1606.13 122.14 o 12 2 0 1050.36 1156.53 118.93 o 14 2 0 1702.54 1716.56 148.27 o 16 2 0 973.32 938.67 120.96 o 18 2 0 21.70 2.87 16.11 o 20 2 0 135.80 92.41 40.98 o 22 2 0 302.02 319.20 47.68 o 24 2 0 2.64 -19.72 36.16 o 1 3 0 1796.02 1784.03 126.19 o 3 3 0 5850.74 6062.38 208.15 o 5 3 0 1983.23 1930.95 72.47 o 7 3 0 421.97 408.18 24.23 o 9 3 0 2399.52 2259.07 63.84 o 11 3 0 1586.21 1602.30 88.20 o 13 3 0 689.31 620.46 90.50 o 15 3 0 697.43 703.58 83.66 o 17 3 0 685.02 696.88 76.34 o 19 3 0 82.41 53.57 24.27 o 21 3 0 248.17 314.21 56.12 o 23 3 0 24.40 39.47 54.73 o 0 4 0 279.79 217.86 52.63 o 2 4 0 372.30 373.10 85.71 o 4 4 0 232.33 265.17 77.68 o 6 4 0 101.83 99.21 23.33 o 8 4 0 12.15 11.82 14.39 o 10 4 0 152.60 145.35 22.12 o 12 4 0 21.00 -11.61 21.29 o 14 4 0 30.10 18.91 22.16 o 16 4 0 28.64 6.68 23.82 o 18 4 0 13.12 1.61 23.47 o 20 4 0 0.37 1.58 33.08 o 1 5 0 564.32 722.78 71.96 o 3 5 0 1.37 -13.30 37.54 o 5 5 0 222.39 136.28 39.82 o 7 5 0 276.44 314.01 38.05 o 9 5 0 80.99 49.95 52.76 o 11 5 0 209.80 239.19 42.46 o 13 5 0 0.08 -28.36 25.75 o 15 5 0 12.38 8.87 33.36 o 17 5 0 2.01 -44.52 31.39 o 0 6 0 2889.24 3354.02 208.81 o 2 6 0 3.05 9.40 42.01 o 4 6 0 98.20 44.12 82.36 o 6 6 0 0.14 -15.92 33.10 o 8 6 0 2.20 -86.18 57.45 o 10 6 0 52.75 49.24 38.95 o -27 1 1 308.73 339.34 50.44 o -25 1 1 207.94 170.43 37.72 o -23 1 1 89.18 53.19 25.48 o -21 1 1 60.68 45.19 23.03 o -19 1 1 1501.09 1456.89 170.17 o -17 1 1 1159.14 976.19 66.56 o -15 1 1 1717.20 1616.92 60.39 o -13 1 1 7014.10 7769.73 409.81 o -11 1 1 6410.56 6704.92 381.66 o -9 1 1 9721.38 10080.87 418.92 o -7 1 1 5935.83 5875.35 199.52 o -5 1 1 67671.79 60002.93 1699.06 o -3 1 1 18680.64 19352.59 397.22 o -1 1 1 698.05 683.79 22.03 o 1 1 1 19839.33 18524.83 338.26 o 3 1 1 300.02 365.60 11.66 o 5 1 1 2995.23 3117.07 153.82 o 7 1 1 533.26 467.88 23.02 o 9 1 1 300.79 293.89 23.34 o 11 1 1 66.19 98.06 15.30 o 13 1 1 1.86 -0.15 7.94 o 15 1 1 1260.85 1256.15 102.50 o 17 1 1 46.68 46.71 24.55 o 19 1 1 14.66 3.84 19.59 o 21 1 1 103.99 96.42 27.18 o 23 1 1 13.13 30.44 25.65 o 25 1 1 17.91 -5.47 24.13 o -26 2 1 88.07 99.80 55.51 o -24 2 1 124.67 48.43 33.04 o -22 2 1 5.08 1.43 22.69 o -20 2 1 787.58 770.27 154.58 o -18 2 1 0.16 -21.18 14.12 o -16 2 1 4432.40 4327.56 433.11 o -14 2 1 1205.39 1005.97 108.95 o -12 2 1 381.55 407.19 18.93 o -10 2 1 0.96 -4.24 8.13 o -8 2 1 1712.59 1646.92 63.44 o -6 2 1 9632.15 9741.56 436.17 o -4 2 1 5260.95 5016.34 127.20 o -2 2 1 1660.99 1745.93 65.18 o 0 2 1 2665.71 2453.14 82.17 o 2 2 1 3479.90 3117.39 72.44 o 4 2 1 6573.22 6260.81 105.80 o 6 2 1 1320.11 1707.02 49.61 o 8 2 1 232.87 257.50 17.21 o 10 2 1 556.41 798.82 69.78 o 12 2 1 71.69 123.81 28.50 o 14 2 1 1752.62 1738.15 236.81 o 16 2 1 83.94 111.32 23.04 o 18 2 1 66.72 4.89 17.75 o 20 2 1 97.80 106.03 33.86 o 22 2 1 106.65 61.46 32.58 o 24 2 1 47.85 36.02 31.30 o -23 3 1 0.93 -16.22 29.60 o -21 3 1 0.41 -1.14 26.18 o -19 3 1 3.01 -18.54 18.36 o -17 3 1 72.51 88.41 25.06 o -15 3 1 12.86 15.64 17.96 o -13 3 1 12.08 -0.38 16.58 o -11 3 1 211.14 289.55 52.80 o -9 3 1 6.04 15.67 12.13 o -7 3 1 208.81 231.96 24.91 o -5 3 1 726.04 678.76 39.97 o -3 3 1 451.05 592.33 28.82 o -1 3 1 162.17 139.26 27.42 o 1 3 1 79.08 54.54 15.29 o 3 3 1 582.77 586.96 27.64 o 5 3 1 4.62 -1.58 7.91 o 7 3 1 188.81 217.42 23.32 o 9 3 1 1.49 -5.39 12.55 o 11 3 1 129.67 95.81 16.67 o 13 3 1 18.88 -0.13 17.04 o 15 3 1 606.34 613.25 94.77 o 17 3 1 60.70 44.63 35.78 o 19 3 1 74.91 61.02 44.21 o 21 3 1 4.05 28.24 24.27 o 23 3 1 1.63 -38.26 28.24 o -20 4 1 207.50 224.43 36.29 o -18 4 1 2.08 5.78 23.58 o -16 4 1 962.97 785.82 44.88 o -14 4 1 54.35 45.02 23.33 o -12 4 1 145.94 45.05 23.17 o -10 4 1 13.71 -22.94 15.30 o -8 4 1 673.29 678.43 48.61 o -6 4 1 1129.09 1276.55 60.70 o -4 4 1 58.27 9.20 23.71 o -2 4 1 190.40 184.68 35.26 o 0 4 1 1253.41 1299.06 50.84 o 2 4 1 438.10 480.57 51.53 o 4 4 1 703.27 759.66 55.77 o 6 4 1 160.01 106.11 24.52 o 8 4 1 110.67 131.18 24.98 o 10 4 1 237.74 269.99 27.17 o 12 4 1 113.31 96.53 24.55 o 14 4 1 559.80 587.20 49.70 o 16 4 1 25.96 70.63 33.50 o 18 4 1 0.06 42.61 32.89 o 20 4 1 3.25 -5.79 34.16 o -17 5 1 0.02 0.96 34.42 o -15 5 1 27.62 -5.48 30.85 o -13 5 1 232.35 162.45 40.10 o -11 5 1 50.88 15.84 24.26 o -9 5 1 103.07 184.23 64.76 o -7 5 1 160.83 115.40 58.51 o -5 5 1 802.90 769.75 65.54 o -3 5 1 480.67 411.31 78.27 o -1 5 1 43.94 14.76 28.68 o 1 5 1 124.85 144.90 43.98 o 3 5 1 400.10 468.67 60.12 o 5 5 1 18.28 -1.31 23.20 o 7 5 1 0.10 33.53 31.05 o 9 5 1 31.15 -10.82 45.45 o 11 5 1 88.90 48.77 30.77 o 13 5 1 18.93 -1.67 28.63 o 15 5 1 7.43 7.19 34.13 o -10 6 1 23.25 -19.88 59.70 o -8 6 1 4.92 -81.71 59.83 o -6 6 1 0.40 7.75 60.14 o -4 6 1 71.58 24.67 40.87 o -2 6 1 278.76 292.52 56.42 o 0 6 1 150.25 141.03 51.30 o 2 6 1 11.92 28.68 37.19 o 4 6 1 4.35 35.27 36.90 o 6 6 1 0.07 -5.35 40.91 o 8 6 1 2.71 -26.32 57.57 o -28 0 2 11.38 47.32 44.39 o -26 0 2 412.84 352.95 64.32 o -24 0 2 678.33 800.35 71.46 o -22 0 2 464.10 434.29 64.07 o -20 0 2 386.56 436.41 59.64 o -18 0 2 279.33 430.60 58.20 o -16 0 2 1098.15 984.41 64.83 o -14 0 2 10341.58 9336.54 345.22 o -12 0 2 24221.67 23574.03 740.84 o -10 0 2 1701.12 1582.08 53.42 o -8 0 2 13.44 1.61 5.64 o -6 0 2 9568.58 9222.96 234.05 o -4 0 2 2137.19 2528.78 96.40 o -2 0 2 1890.93 1942.59 42.36 o 0 0 2 8609.16 8833.84 255.70 o 2 0 2 4712.63 5216.65 134.16 o 4 0 2 73.72 104.28 11.00 o 6 0 2 11.74 13.30 6.96 o 8 0 2 763.13 741.11 29.73 o 10 0 2 7849.46 8299.12 219.29 o 12 0 2 3943.54 4571.18 130.96 o 14 0 2 336.29 397.83 29.34 o 16 0 2 1310.56 1190.00 55.17 o 18 0 2 2664.17 2513.59 127.41 o 20 0 2 4.01 -7.88 26.32 o 22 0 2 267.44 277.25 54.76 o 24 0 2 33.54 15.19 34.63 o 26 0 2 219.00 276.75 64.32 o -27 1 2 1.25 5.50 28.29 o -25 1 2 196.99 304.78 43.53 o -23 1 2 28.62 27.74 22.71 o -21 1 2 372.00 450.36 45.43 o -19 1 2 221.70 227.45 32.19 o -17 1 2 107.18 108.72 22.10 o -15 1 2 531.98 517.62 34.25 o -13 1 2 2156.87 2251.05 57.55 o -11 1 2 757.37 753.83 34.66 o -9 1 2 1387.47 1600.87 91.69 o -7 1 2 19593.64 20747.43 368.26 o -5 1 2 599.11 574.84 17.54 o -3 1 2 7671.65 8961.40 162.72 o -1 1 2 2096.66 1891.61 40.44 o 1 1 2 1848.28 1966.27 45.39 o 3 1 2 316.47 367.47 12.12 o 5 1 2 84.35 194.32 18.88 o 7 1 2 0.21 -7.70 5.14 o 9 1 2 3596.25 4006.23 212.74 o 11 1 2 217.99 259.37 32.86 o 13 1 2 93.63 127.31 30.34 o 15 1 2 14.39 15.11 11.14 o 17 1 2 130.68 141.13 22.51 o 19 1 2 238.33 334.22 60.98 o 21 1 2 5.17 1.53 22.04 o 23 1 2 106.80 151.50 34.47 o 25 1 2 0.02 -22.04 22.83 o -26 2 2 314.70 345.26 78.14 o -24 2 2 84.82 64.73 32.49 o -22 2 2 2.59 -31.28 20.85 o -20 2 2 5.50 -29.60 19.75 o -18 2 2 586.40 529.47 36.55 o -16 2 2 3056.16 3004.07 268.96 o -14 2 2 241.76 281.58 33.07 o -12 2 2 80.10 111.22 26.91 o -10 2 2 1518.59 1356.09 111.20 o -8 2 2 1448.66 1326.35 100.09 o -6 2 2 604.87 645.38 28.50 o -4 2 2 12289.11 12506.23 238.99 o -2 2 2 1.73 -9.20 8.43 o 0 2 2 590.45 505.21 22.79 o 2 2 2 5.78 12.38 7.47 o 4 2 2 10029.34 10319.85 241.86 o 6 2 2 2946.06 3586.33 266.20 o 8 2 2 12.92 50.08 10.90 o 10 2 2 1373.00 1641.78 150.47 o 12 2 2 95.17 66.41 12.94 o 14 2 2 274.95 272.69 66.90 o 16 2 2 49.86 27.42 17.51 o 18 2 2 38.10 42.48 20.74 o 20 2 2 108.72 138.87 36.41 o 22 2 2 156.53 170.52 53.32 o 24 2 2 255.90 299.32 48.01 o -23 3 2 199.65 159.24 61.14 o -21 3 2 4.21 -13.65 23.58 o -19 3 2 74.39 29.91 21.34 o -17 3 2 688.56 626.24 110.26 o -15 3 2 1099.65 1070.92 81.82 o -13 3 2 81.01 56.05 19.70 o -11 3 2 334.08 321.23 29.58 o -9 3 2 59.32 75.27 18.26 o -7 3 2 34.45 45.41 18.96 o -5 3 2 4132.45 4214.85 107.91 o -3 3 2 1147.48 1019.59 52.37 o -1 3 2 65.53 42.55 14.62 o 1 3 2 938.63 966.55 37.80 o 3 3 2 1708.39 1551.92 59.01 o 5 3 2 23.08 8.21 9.91 o 7 3 2 112.08 213.26 17.86 o 9 3 2 245.87 261.99 47.70 o 11 3 2 462.62 519.97 29.51 o 13 3 2 249.33 281.17 38.80 o 15 3 2 2495.34 2169.27 312.22 o 17 3 2 1096.21 806.86 150.61 o 19 3 2 3.18 -22.85 19.95 o 21 3 2 377.04 557.84 113.76 o 23 3 2 35.16 -7.63 53.63 o -22 4 2 37.44 16.71 31.54 o -20 4 2 89.54 94.16 29.02 o -18 4 2 42.31 16.97 25.55 o -16 4 2 27.90 43.60 24.13 o -14 4 2 5.87 7.11 20.44 o -12 4 2 0.37 -25.62 19.06 o -10 4 2 430.71 418.70 40.07 o -8 4 2 878.77 870.05 44.85 o -6 4 2 159.34 139.27 32.16 o -4 4 2 27.49 31.42 24.89 o -2 4 2 359.26 405.80 47.69 o 0 4 2 24.49 11.99 16.91 o 2 4 2 1051.20 1074.41 155.01 o 4 4 2 15.18 -9.70 15.39 o 6 4 2 778.48 653.26 35.46 o 8 4 2 204.88 177.93 43.97 o 10 4 2 12.68 2.33 18.13 o 12 4 2 107.56 100.68 51.89 o 14 4 2 493.15 556.17 60.42 o 16 4 2 108.95 36.04 33.19 o 18 4 2 2.72 -6.22 32.27 o 20 4 2 6.55 35.37 36.48 o -17 5 2 16.60 -9.48 31.76 o -15 5 2 2.11 -8.79 31.54 o -13 5 2 325.04 355.54 42.29 o -11 5 2 41.08 35.50 23.13 o -9 5 2 151.73 169.24 38.53 o -7 5 2 744.61 981.62 73.04 o -5 5 2 12.89 26.24 33.43 o -3 5 2 329.31 242.48 46.22 o -1 5 2 1719.89 1859.52 128.47 o 1 5 2 667.06 773.80 73.39 o 3 5 2 70.38 72.26 43.39 o 5 5 2 55.62 40.20 25.69 o 7 5 2 102.57 88.53 42.01 o 9 5 2 391.21 331.64 79.77 o 11 5 2 22.92 60.93 35.48 o 13 5 2 11.98 -0.43 28.95 o 15 5 2 0.06 -22.28 33.18 o -10 6 2 24.50 26.13 67.26 o -8 6 2 4.79 5.88 59.51 o -6 6 2 61.27 21.50 40.49 o -4 6 2 53.96 -10.86 37.01 o -2 6 2 102.69 74.40 43.38 o 0 6 2 84.30 51.84 40.32 o 2 6 2 91.75 109.01 39.19 o 4 6 2 25.75 -12.32 30.66 o 6 6 2 0.19 -33.44 58.92 o 8 6 2 19.03 -46.45 60.01 o -27 1 3 8.89 -10.24 25.64 o -25 1 3 155.26 133.84 33.78 o -23 1 3 5.82 -3.82 20.84 o -21 1 3 695.69 678.97 45.04 o -19 1 3 923.35 857.86 60.14 o -17 1 3 923.15 893.56 36.36 o -15 1 3 1579.94 1479.11 72.93 o -13 1 3 831.71 692.02 28.73 o -11 1 3 2718.70 2546.17 69.41 o -9 1 3 1791.40 1701.12 47.36 o -7 1 3 8068.83 8410.59 181.09 o -5 1 3 15274.21 15701.84 395.88 o -3 1 3 25440.98 24682.87 386.18 o -1 1 3 31150.18 28211.54 492.33 o 1 1 3 552.86 473.78 15.53 o 3 1 3 339.06 314.54 16.51 o 5 1 3 23.34 11.47 5.89 o 7 1 3 1069.52 1049.00 64.91 o 9 1 3 4442.31 4854.20 345.26 o 11 1 3 8152.39 8487.13 503.63 o 13 1 3 3173.24 3158.97 198.92 o 15 1 3 470.82 497.16 26.62 o 17 1 3 178.60 136.15 36.18 o 19 1 3 411.12 326.96 114.81 o 21 1 3 187.32 120.26 38.51 o 23 1 3 1767.17 1787.81 209.78 o 25 1 3 348.86 472.37 55.68 o -26 2 3 0.05 3.72 29.03 o -24 2 3 1.37 -8.87 27.43 o -22 2 3 45.03 19.62 23.90 o -20 2 3 0.19 -5.51 20.22 o -18 2 3 120.71 134.66 24.95 o -16 2 3 2.91 13.27 16.08 o -14 2 3 1274.76 1230.28 80.13 o -12 2 3 4988.99 5836.74 349.79 o -10 2 3 1287.78 1199.88 73.99 o -8 2 3 6705.57 7649.80 308.75 o -6 2 3 77.94 60.01 11.17 o -4 2 3 1644.41 1783.23 53.07 o -2 2 3 5610.68 5704.47 113.59 o 0 2 3 74.48 162.69 20.04 o 2 2 3 2853.14 2438.02 57.47 o 4 2 3 1566.04 1593.86 60.75 o 6 2 3 416.62 352.60 33.33 o 8 2 3 1156.26 1113.87 109.51 o 10 2 3 1890.53 2083.05 233.64 o 12 2 3 125.76 151.35 18.54 o 14 2 3 1455.54 1420.63 236.68 o 16 2 3 47.66 26.10 18.24 o 18 2 3 0.06 -14.37 17.42 o 20 2 3 381.64 389.37 61.92 o 22 2 3 396.17 440.98 172.31 o 24 2 3 385.73 689.21 80.92 o -25 3 3 19.55 60.47 33.06 o -23 3 3 34.69 19.63 29.56 o -21 3 3 46.80 37.69 28.81 o -19 3 3 49.32 20.16 21.20 o -17 3 3 357.87 581.72 67.84 o -15 3 3 228.40 294.95 34.08 o -13 3 3 93.07 103.48 24.36 o -11 3 3 2.05 5.00 11.63 o -9 3 3 590.01 592.66 29.27 o -7 3 3 420.19 434.49 25.80 o -5 3 3 191.52 162.53 13.13 o -3 3 3 1.10 -7.95 12.31 o -1 3 3 332.29 332.29 26.56 o 1 3 3 22.42 2.36 12.25 o 3 3 3 995.28 847.64 29.35 o 5 3 3 30.29 16.61 10.41 o 7 3 3 30.97 25.76 11.01 o 9 3 3 45.38 39.67 15.09 o 11 3 3 0.33 -16.07 12.47 o 13 3 3 317.18 371.81 85.60 o 15 3 3 0.81 23.73 20.80 o 17 3 3 14.49 -5.14 20.36 o 19 3 3 10.69 8.48 31.87 o 21 3 3 0.21 7.16 34.87 o -22 4 3 0.83 -20.50 26.54 o -20 4 3 18.40 8.03 23.74 o -18 4 3 20.08 21.21 23.51 o -16 4 3 15.92 58.38 36.74 o -14 4 3 58.21 91.73 32.63 o -12 4 3 2281.04 2294.74 78.60 o -10 4 3 154.70 170.12 25.09 o -8 4 3 818.13 802.25 35.44 o -6 4 3 210.66 119.34 37.04 o -4 4 3 19.26 30.59 18.58 o -2 4 3 614.36 718.99 37.57 o 0 4 3 390.64 383.47 34.57 o 2 4 3 186.85 171.78 20.85 o 4 4 3 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