#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/92/2219221.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_2219221_Fobs loop_ _publ_author_name 'Ren, Xiao-Yan' 'Jian, Fang-Fang' _publ_section_title ; 2-[(3-Bromophenyl)iminomethyl]phenol ; _journal_coeditor_code AT2611 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1863 _journal_volume 64 _journal_year 2008 _space_group_IT_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _cell_angle_alpha 90.000 _cell_angle_beta 98.000 _cell_angle_gamma 90.000 _cell_length_a 3.9700 _cell_length_b 10.5400 _cell_length_c 13.2000 _exptl_crystal_F_000 399.00 _reflns_d_resolution_high 0.8411 _[local]_cod_data_source_file at2611Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' a in P2(1)' _shelx_refln_list_code 4 _shelx_F_calc_maximum 97.28 _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+1/2, -z' 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 0 -12 0 40.15 51.29 9.54 o 1 -12 0 57.19 58.79 7.17 o 1 -11 0 13.39 16.71 5.48 o 2 -11 0 14.16 6.65 7.07 o 0 -10 0 417.24 496.67 36.91 o 1 -10 0 82.19 97.15 8.01 o 2 -10 0 113.52 98.42 11.71 o 1 -9 0 25.13 51.10 5.60 o 2 -9 0 15.51 26.98 5.30 o 3 -9 0 8.02 13.54 7.28 o 0 -8 0 319.57 340.20 25.53 o 1 -8 0 350.47 383.42 20.69 o 2 -8 0 214.00 188.67 21.05 o 3 -8 0 56.60 47.56 8.76 o 1 -7 0 1.79 11.14 3.16 o 2 -7 0 28.62 41.37 6.73 o 3 -7 0 8.73 2.66 6.02 o 0 -6 0 1313.64 1382.16 95.17 o 1 -6 0 631.01 612.02 34.21 o 2 -6 0 400.71 338.28 35.77 o 3 -6 0 123.94 125.05 11.79 o 4 -6 0 30.69 47.51 9.53 o 1 -5 0 24.08 23.27 3.41 o 2 -5 0 24.39 12.04 3.51 o 3 -5 0 12.48 26.05 6.28 o 4 -5 0 9.16 14.80 7.54 o 0 -4 0 2140.54 2304.38 152.74 o 1 -4 0 1182.83 1049.68 53.64 o 2 -4 0 367.81 510.51 38.12 o 3 -4 0 217.64 234.81 13.47 o 4 -4 0 72.30 102.07 11.83 o 1 -3 0 15.19 54.29 4.07 o 2 -3 0 151.04 242.40 12.75 o 3 -3 0 2.15 5.42 3.46 o 4 -3 0 1.20 -2.60 6.71 o 0 -2 0 1562.47 1971.50 137.11 o 2 -2 0 2383.94 2351.44 85.68 o 3 -2 0 185.85 172.63 7.69 o 4 -2 0 78.15 102.60 7.53 o 3 -1 0 9.31 65.08 7.68 o 4 -1 0 6.59 20.12 4.21 o 1 0 0 1602.77 1498.74 104.34 o 2 0 0 1316.26 1197.66 83.83 o 3 0 0 438.25 426.32 23.23 o 4 0 0 86.60 110.22 9.66 o 3 1 0 9.31 64.32 7.73 o 4 1 0 6.59 25.35 8.47 o 2 2 0 2383.94 2197.48 115.07 o 3 2 0 185.85 175.30 10.48 o 4 2 0 78.15 96.13 11.96 o 1 3 0 15.19 58.98 5.10 o 2 3 0 151.04 227.77 15.90 o 3 3 0 2.15 13.53 4.94 o 4 3 0 1.20 4.41 7.20 o 0 4 0 2140.54 2086.97 145.03 o 1 4 0 1182.83 1136.69 71.84 o 2 4 0 367.81 458.73 33.37 o 3 4 0 217.64 249.07 18.31 o 4 4 0 72.30 81.15 11.21 o 1 5 0 24.08 25.56 3.59 o 2 5 0 24.39 27.17 4.61 o 3 5 0 12.48 27.02 6.11 o 4 5 0 9.16 10.68 7.41 o 0 6 0 1313.64 1335.47 90.30 o 1 6 0 631.01 586.36 40.77 o 2 6 0 400.71 384.69 25.35 o 3 6 0 123.94 109.36 11.69 o 4 6 0 30.69 29.90 8.94 o 1 7 0 1.79 10.94 3.68 o 2 7 0 28.62 43.58 5.96 o 3 7 0 8.73 -2.14 5.56 o 1 8 0 350.47 401.13 27.57 o 2 8 0 214.00 200.05 15.56 o 3 8 0 56.60 61.99 8.48 o 1 9 0 25.13 53.69 6.99 o 2 9 0 15.51 22.20 6.12 o 3 9 0 8.02 16.33 6.81 o 1 10 0 82.19 110.60 10.81 o 2 10 0 113.52 114.28 11.58 o 1 11 0 13.39 12.82 6.30 o 2 11 0 14.16 17.85 7.31 o 1 12 0 57.19 55.30 9.34 o -1 -12 1 51.97 62.39 7.37 o 0 -12 1 14.44 12.52 5.42 o 1 -12 1 11.53 11.90 5.34 o -2 -11 1 34.02 43.79 6.92 o -1 -11 1 4.21 10.09 4.77 o 0 -11 1 5.83 8.66 4.61 o 1 -11 1 76.79 80.41 9.70 o 2 -11 1 4.53 7.29 6.85 o -2 -10 1 27.69 25.35 5.95 o -1 -10 1 120.69 114.71 8.69 o 0 -10 1 167.61 146.84 9.71 o 1 -10 1 285.48 254.20 14.40 o 2 -10 1 67.98 60.40 9.50 o -3 -9 1 4.32 12.82 7.00 o -2 -9 1 1.37 1.09 5.98 o -1 -9 1 97.75 101.33 7.80 o 0 -9 1 2.19 5.87 4.24 o 1 -9 1 34.65 43.74 5.24 o 2 -9 1 38.51 43.80 7.41 o 3 -9 1 8.57 4.76 6.82 o -3 -8 1 65.43 62.84 9.13 o -2 -8 1 119.28 90.61 8.12 o -1 -8 1 550.56 546.75 28.02 o 0 -8 1 316.85 300.90 16.50 o 1 -8 1 353.01 326.90 17.82 o 2 -8 1 179.83 143.60 12.86 o 3 -8 1 105.43 106.10 11.35 o -3 -7 1 35.05 53.58 8.30 o -2 -7 1 32.38 33.47 5.16 o -1 -7 1 32.39 39.63 4.32 o 0 -7 1 39.22 45.13 4.03 o 1 -7 1 32.61 42.75 4.40 o 2 -7 1 11.10 31.50 4.73 o 3 -7 1 19.02 21.60 6.74 o -4 -6 1 25.01 16.55 8.04 o -3 -6 1 111.74 118.32 8.71 o -2 -6 1 415.43 363.20 27.34 o -1 -6 1 549.09 621.92 34.81 o 0 -6 1 748.06 664.79 34.28 o 1 -6 1 854.44 849.09 43.18 o 2 -6 1 210.93 209.82 12.37 o 3 -6 1 151.96 134.35 12.94 o 4 -6 1 33.63 37.68 9.41 o -4 -5 1 7.02 16.23 7.79 o -3 -5 1 33.28 31.72 5.07 o -2 -5 1 85.02 107.45 17.02 o -1 -5 1 59.97 60.04 4.73 o 0 -5 1 67.81 56.88 4.19 o 1 -5 1 73.13 108.86 6.86 o 2 -5 1 46.28 37.55 4.28 o 4 -5 1 2.45 4.78 7.41 o -4 -4 1 51.97 60.12 9.74 o -3 -4 1 266.28 267.06 23.75 o -2 -4 1 733.02 654.39 36.98 o -1 -4 1 874.23 937.76 46.85 o 0 -4 1 1201.42 1133.11 56.96 o 1 -4 1 2109.58 2107.04 95.47 o 2 -4 1 478.59 547.61 37.55 o 3 -4 1 244.85 225.43 17.41 o 4 -4 1 91.26 110.42 12.74 o -4 -3 1 13.20 17.55 4.60 o -3 -3 1 11.90 77.17 8.98 o -2 -3 1 45.91 49.13 3.00 o -1 -3 1 176.70 123.22 7.69 o 0 -3 1 22.57 19.52 1.78 o 1 -3 1 491.28 489.05 37.24 o 3 -3 1 0.73 -1.26 4.66 o 4 -3 1 3.88 19.92 6.20 o -4 -2 1 67.09 84.28 6.91 o -3 -2 1 237.87 233.58 9.70 o -2 -2 1 592.36 483.16 41.43 o -1 -2 1 9463.42 7979.24 347.31 o 0 -2 1 3635.89 3595.73 176.64 o 1 -2 1 2743.25 2289.14 209.87 o 2 -2 1 896.30 799.54 29.27 o 3 -2 1 406.99 429.74 16.69 o 4 -2 1 37.21 41.69 10.35 o -4 -1 1 20.89 43.21 8.19 o -3 -1 1 86.05 118.08 10.65 o -2 -1 1 221.57 332.99 23.48 o -1 -1 1 6999.61 5256.24 372.38 o 0 -1 1 263.38 332.23 16.80 o 1 -1 1 807.57 922.37 46.84 o 2 -1 1 11.48 21.83 3.23 o 3 -1 1 2.89 14.22 3.46 o 4 -1 1 2.88 1.15 7.32 o -4 0 1 52.31 70.03 8.96 o -3 0 1 824.07 759.22 44.50 o -2 0 1 1055.21 949.17 66.77 o -1 0 1 1828.09 1609.61 112.11 o 0 0 1 335.26 250.75 17.81 o 1 0 1 6194.60 4763.65 244.20 o 2 0 1 706.58 733.80 38.26 o 3 0 1 375.81 372.25 20.39 o 4 0 1 77.88 108.51 12.98 o -4 1 1 20.89 34.96 7.94 o -3 1 1 86.05 105.47 7.30 o -2 1 1 221.57 312.16 15.98 o -1 1 1 6999.61 5418.79 256.21 o 1 1 1 807.57 1002.22 73.50 o 2 1 1 11.48 14.85 3.21 o 4 1 1 2.88 -4.84 8.18 o -4 2 1 67.09 89.98 10.83 o -3 2 1 237.87 211.43 17.10 o -2 2 1 592.36 608.35 24.04 o -1 2 1 9463.42 7730.70 519.05 o 1 2 1 2743.25 2576.94 121.75 o 2 2 1 896.30 739.79 39.38 o 3 2 1 406.99 414.35 22.62 o 4 2 1 37.21 40.47 9.34 o -4 3 1 13.20 25.59 7.52 o -2 3 1 45.91 33.41 3.16 o -1 3 1 176.70 150.66 9.85 o 0 3 1 22.57 29.78 2.66 o 1 3 1 491.29 453.27 24.07 o 3 3 1 0.73 4.32 4.88 o 4 3 1 3.88 13.28 8.06 o -4 4 1 51.97 54.32 9.19 o -3 4 1 266.28 269.96 19.70 o -2 4 1 733.02 672.85 44.86 o -1 4 1 874.23 941.53 62.49 o 0 4 1 1201.42 1162.55 46.27 o 1 4 1 2109.58 1777.04 97.06 o 2 4 1 478.59 548.68 37.28 o 3 4 1 244.85 204.09 17.03 o 4 4 1 91.26 126.33 13.02 o -4 5 1 7.02 22.06 7.90 o -3 5 1 33.28 25.88 6.21 o -2 5 1 85.02 126.62 9.88 o -1 5 1 59.97 61.08 5.93 o 0 5 1 67.81 65.53 4.20 o 1 5 1 73.14 114.59 6.60 o 2 5 1 46.28 35.50 5.20 o 4 5 1 2.45 -3.48 7.48 o -4 6 1 25.01 23.45 7.81 o -3 6 1 111.74 91.51 10.63 o -2 6 1 415.43 372.10 25.95 o -1 6 1 549.09 564.41 40.63 o 0 6 1 748.06 721.80 46.05 o 1 6 1 854.44 866.80 43.71 o 2 6 1 210.93 202.90 15.93 o 3 6 1 151.96 153.19 13.42 o 4 6 1 33.63 33.69 9.24 o -3 7 1 35.05 43.10 7.48 o -2 7 1 32.38 36.53 5.79 o -1 7 1 32.39 33.02 5.13 o 0 7 1 39.22 47.81 5.11 o 1 7 1 32.61 44.90 5.57 o 2 7 1 11.10 25.69 5.69 o 3 7 1 19.02 16.85 6.69 o -3 8 1 65.43 55.69 8.34 o -2 8 1 119.28 103.58 9.88 o -1 8 1 550.56 527.36 37.28 o 0 8 1 316.85 323.63 22.04 o 1 8 1 353.02 337.39 23.73 o 2 8 1 179.83 138.57 12.32 o 3 8 1 105.43 101.07 11.21 o -3 9 1 4.32 11.94 6.79 o -2 9 1 1.37 7.85 5.38 o -1 9 1 97.75 105.71 10.24 o 0 9 1 2.19 7.01 4.18 o 1 9 1 34.65 41.76 6.72 o 2 9 1 38.51 25.68 6.60 o 3 9 1 8.57 0.93 6.41 o -2 10 1 27.69 34.15 7.38 o -1 10 1 120.69 122.97 11.43 o 1 10 1 285.48 230.22 18.99 o 2 10 1 67.98 72.03 9.13 o -2 11 1 34.02 43.45 8.50 o -1 11 1 4.21 7.72 6.27 o 1 11 1 76.79 72.22 9.63 o 2 11 1 4.53 5.82 7.12 o 1 12 1 11.53 26.12 7.81 o -1 -12 2 36.90 36.12 6.37 o 0 -12 2 70.57 77.16 11.44 o 1 -12 2 58.76 60.08 10.30 o -2 -11 2 38.63 46.16 8.63 o -1 -11 2 11.17 21.10 5.17 o 0 -11 2 17.51 33.15 5.54 o 1 -11 2 10.31 2.50 6.57 o 2 -11 2 6.34 15.04 7.19 o -2 -10 2 63.06 68.26 10.49 o -1 -10 2 81.34 123.01 9.00 o 0 -10 2 6.08 19.95 7.54 o 1 -10 2 64.23 66.61 6.81 o 2 -10 2 28.31 34.09 7.57 o -3 -9 2 16.78 20.88 7.54 o -2 -9 2 39.09 51.42 6.70 o -1 -9 2 19.32 31.67 7.07 o 0 -9 2 336.08 356.36 19.02 o 1 -9 2 19.96 29.34 8.48 o 2 -9 2 13.14 22.76 6.66 o 3 -9 2 8.67 9.08 7.01 o -3 -8 2 44.68 42.83 10.08 o -2 -8 2 121.21 133.68 9.84 o -1 -8 2 166.79 185.15 11.35 o 0 -8 2 847.50 933.17 46.10 o 1 -8 2 221.12 219.21 12.03 o 2 -8 2 196.33 193.97 14.81 o 3 -8 2 38.73 56.42 8.87 o -3 -7 2 27.51 47.62 6.71 o -2 -7 2 127.02 113.29 9.14 o -1 -7 2 91.84 88.89 6.63 o 0 -7 2 161.40 176.73 11.00 o 1 -7 2 79.66 123.28 12.44 o 2 -7 2 144.08 168.63 13.91 o 3 -7 2 3.75 13.15 6.10 o -4 -6 2 36.68 41.33 8.96 o -3 -6 2 88.22 79.28 7.61 o -2 -6 2 334.32 313.85 40.88 o -1 -6 2 617.31 661.24 34.13 o 0 -6 2 622.94 717.47 32.33 o 1 -6 2 615.21 792.81 39.82 o 2 -6 2 618.64 581.64 40.98 o 3 -6 2 111.92 108.61 10.93 o -4 -5 2 12.34 20.33 7.78 o -3 -5 2 3.96 6.78 4.40 o -2 -5 2 114.41 74.94 15.12 o -1 -5 2 130.32 139.62 10.23 o 0 -5 2 14.20 27.95 2.49 o 1 -5 2 94.65 173.29 13.16 o 3 -5 2 37.71 41.36 6.94 o 4 -5 2 18.90 22.12 12.83 o -4 -4 2 51.66 42.41 5.66 o -3 -4 2 308.09 265.80 11.45 o -2 -4 2 970.79 820.51 42.52 o -1 -4 2 1332.52 1564.79 80.65 o 0 -4 2 3722.05 3858.20 191.53 o 1 -4 2 890.20 997.40 49.68 o 2 -4 2 565.12 581.57 28.26 o 3 -4 2 181.94 197.62 15.42 o 4 -4 2 33.28 54.21 12.78 o -4 -3 2 19.31 19.37 3.93 o -3 -3 2 186.60 193.66 8.74 o -2 -3 2 327.66 426.48 16.13 o -1 -3 2 448.25 541.28 19.81 o 0 -3 2 1174.67 1290.68 60.75 o 1 -3 2 143.78 167.71 20.34 o 2 -3 2 184.77 298.73 26.14 o 4 -3 2 1.00 -0.16 8.81 o -4 -2 2 60.64 78.50 5.75 o -3 -2 2 296.14 295.66 23.46 o -2 -2 2 1861.76 1939.14 139.34 o -1 -2 2 1469.11 1444.49 119.89 o 0 -2 2 4562.26 4986.80 234.55 o 1 -2 2 676.46 848.05 43.13 o 2 -2 2 1126.15 1072.33 52.21 o 3 -2 2 260.01 223.33 13.82 o 4 -2 2 96.33 141.83 17.59 o -4 -1 2 37.49 63.13 9.36 o -3 -1 2 50.76 81.40 8.96 o -2 -1 2 989.23 927.97 66.20 o 0 -1 2 1985.04 2381.38 153.57 o 2 -1 2 83.46 155.76 12.55 o 3 -1 2 54.76 75.68 5.49 o 4 -1 2 3.65 -3.51 6.94 o -4 0 2 67.76 37.55 8.08 o -2 0 2 479.92 626.40 30.55 o 0 0 2 823.61 716.85 50.45 o 1 0 2 2795.89 2559.45 97.22 o 2 0 2 1345.16 1107.90 86.09 o 3 0 2 206.29 221.44 10.08 o 4 0 2 78.32 102.72 12.51 o -4 1 2 37.49 43.66 8.10 o -3 1 2 50.76 75.44 5.78 o -2 1 2 989.23 938.68 45.28 o -1 1 2 1879.37 1721.08 69.83 o 0 1 2 1985.04 2035.89 153.44 o 2 1 2 83.46 170.61 13.76 o 3 1 2 54.75 91.25 9.64 o 4 1 2 3.65 7.58 9.13 o -4 2 2 60.64 109.04 10.77 o -3 2 2 296.14 304.56 15.78 o -2 2 2 1861.76 2012.46 95.49 o -1 2 2 1469.10 1795.30 69.61 o 0 2 2 4562.26 4368.78 367.75 o 1 2 2 676.47 897.55 44.32 o 2 2 2 1126.16 1032.93 53.51 o 3 2 2 260.01 249.70 13.80 o 4 2 2 96.33 137.57 15.89 o -4 3 2 19.31 23.95 7.34 o -3 3 2 186.60 200.10 15.16 o -2 3 2 327.66 360.14 27.85 o -1 3 2 448.25 479.93 26.29 o 0 3 2 1174.66 1174.19 61.92 o 1 3 2 143.78 191.28 9.86 o 2 3 2 184.77 286.29 21.02 o 4 3 2 1.00 7.92 8.29 o -4 4 2 51.66 49.57 8.62 o -3 4 2 308.09 281.29 20.09 o -2 4 2 970.79 751.93 53.52 o -1 4 2 1332.53 1372.71 99.02 o 0 4 2 3722.05 3935.39 195.41 o 1 4 2 890.20 999.11 50.57 o 2 4 2 565.12 508.91 38.03 o 3 4 2 181.94 171.60 15.34 o 4 4 2 33.28 30.46 9.35 o -4 5 2 12.34 21.61 7.34 o -3 5 2 3.96 14.10 5.20 o -2 5 2 114.41 92.46 7.87 o -1 5 2 130.32 145.22 10.75 o 0 5 2 14.20 16.70 2.31 o 1 5 2 94.65 169.82 9.48 o 3 5 2 37.71 43.96 7.27 o 4 5 2 18.90 11.34 8.37 o -4 6 2 36.68 27.63 8.06 o -3 6 2 88.22 75.94 8.70 o -2 6 2 334.32 357.74 23.66 o -1 6 2 617.31 696.41 45.51 o 0 6 2 622.94 569.42 32.77 o 1 6 2 615.21 792.14 40.39 o 2 6 2 618.64 555.92 39.31 o 3 6 2 111.92 110.28 11.39 o -3 7 2 27.51 28.40 6.65 o -2 7 2 127.02 136.65 11.07 o -1 7 2 91.84 92.32 8.49 o 0 7 2 161.40 223.12 11.25 o 1 7 2 79.66 127.94 10.40 o 2 7 2 144.08 158.64 13.66 o 3 7 2 3.75 3.25 6.31 o -3 8 2 44.68 52.56 8.04 o -2 8 2 121.21 123.26 11.59 o -1 8 2 166.78 203.40 15.00 o 0 8 2 847.50 887.57 61.72 o 1 8 2 221.12 185.23 15.77 o 2 8 2 196.33 144.75 14.08 o 3 8 2 38.73 39.89 8.25 o -3 9 2 16.78 25.93 7.30 o -2 9 2 39.09 42.10 7.28 o -1 9 2 19.32 29.33 5.76 o 0 9 2 336.08 350.41 25.23 o 1 9 2 19.96 30.86 5.81 o 2 9 2 13.14 21.60 6.22 o 3 9 2 8.67 7.83 7.03 o -2 10 2 63.06 79.25 9.46 o -1 10 2 81.34 122.17 11.85 o 0 10 2 6.08 -1.66 4.59 o 1 10 2 64.23 94.55 9.70 o 2 10 2 28.31 21.46 7.00 o -2 11 2 38.63 42.08 8.62 o 1 11 2 10.31 10.81 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