#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/72/2207277.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_2207277_Fobs loop_ _publ_author_name 'Zheng, Chun-Sheng' 'Yang, Nan' 'Li, Mei' 'Jing, Zuo-Liang' _publ_section_title ; 2-[(4-Bromophenyl)iminomethyl]-6-methoxyphenol ; _journal_coeditor_code KP6060 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3613 _journal_page_last o3614 _journal_volume 61 _journal_year 2005 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 4.9175 _cell_length_b 12.5237 _cell_length_c 20.5507 _exptl_crystal_F_000 616.00 _reflns_d_resolution_high 0.8399 _[local]_cod_data_source_file kp6060Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 50802D in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 209.20 _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, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -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 2 0 0 8459.51 8312.35 287.50 o 4 0 0 614.50 609.63 27.16 o 1 1 0 2425.13 2554.00 76.78 o 2 1 0 3.27 2.32 0.85 o 3 1 0 311.07 298.01 8.51 o 4 1 0 180.99 162.78 6.34 o 5 1 0 3.13 1.79 3.91 o 0 2 0 21902.94 16777.52 706.41 o 1 2 0 132.46 129.79 4.83 o 2 2 0 1689.62 1749.70 47.25 o 3 2 0 662.42 600.20 16.59 o 4 2 0 285.87 295.50 11.65 o 5 2 0 209.04 213.28 12.14 o 1 3 0 2366.07 2391.76 82.18 o 2 3 0 772.15 711.46 17.61 o 3 3 0 59.76 67.98 2.62 o 4 3 0 658.54 633.24 23.11 o 5 3 0 48.06 48.73 4.93 o 0 4 0 2707.05 2577.04 108.76 o 1 4 0 4820.69 4921.88 146.87 o 2 4 0 1372.57 1466.97 39.41 o 3 4 0 2243.87 2225.74 67.31 o 4 4 0 3.54 1.81 3.19 o 5 4 0 460.11 464.49 18.02 o 1 5 0 459.77 479.27 14.57 o 2 5 0 13.26 31.31 1.90 o 3 5 0 103.01 101.28 4.16 o 4 5 0 806.11 815.61 29.58 o 5 5 0 272.82 251.02 11.18 o 0 6 0 4344.53 4486.30 188.97 o 1 6 0 582.87 635.42 19.20 o 2 6 0 249.77 230.22 7.57 o 3 6 0 461.41 465.14 14.79 o 4 6 0 68.93 63.53 5.45 o 5 6 0 158.59 171.30 8.50 o 1 7 0 2029.60 2083.19 62.32 o 2 7 0 58.78 56.33 3.21 o 3 7 0 370.24 352.96 11.59 o 4 7 0 83.38 98.17 4.87 o 5 7 0 30.92 32.92 6.38 o 0 8 0 2175.74 2082.02 87.85 o 1 8 0 4.51 4.07 2.11 o 2 8 0 900.11 879.59 30.75 o 3 8 0 164.34 169.30 7.65 o 4 8 0 146.90 136.17 7.92 o 1 9 0 291.23 300.13 11.31 o 2 9 0 0.01 0.62 2.70 o 3 9 0 182.21 174.63 9.80 o 4 9 0 90.04 97.77 6.13 o 0 10 0 815.48 787.59 34.07 o 1 10 0 139.82 141.62 6.38 o 2 10 0 239.52 216.20 11.11 o 3 10 0 182.24 187.47 10.56 o 4 10 0 15.71 8.23 4.67 o 1 11 0 54.82 58.37 4.17 o 2 11 0 54.96 52.32 5.31 o 3 11 0 0.33 2.49 5.00 o 0 12 0 0.61 3.73 5.87 o 1 12 0 0.63 3.16 3.52 o 2 12 0 8.43 5.36 4.98 o 3 12 0 31.66 37.85 6.12 o 1 13 0 0.83 2.83 5.16 o 2 13 0 8.25 13.83 5.23 o 0 14 0 47.58 39.78 9.11 o 1 14 0 1.84 4.77 5.55 o 2 14 0 11.97 9.07 6.06 o 1 0 1 2697.37 2840.17 76.59 o 2 0 1 3369.47 3249.18 79.59 o 3 0 1 24.06 27.50 1.74 o 4 0 1 446.77 426.39 13.77 o 5 0 1 0.00 1.40 4.85 o -5 1 1 326.35 327.16 13.64 o -4 1 1 142.87 139.84 5.62 o -3 1 1 2835.94 2831.04 68.26 o -2 1 1 265.71 282.34 7.42 o -1 1 1 515.65 491.10 15.83 o 0 1 1 380.66 421.00 24.95 o 1 1 1 423.62 418.94 13.73 o 2 1 1 288.11 309.42 8.21 o 3 1 1 2707.04 2720.48 75.11 o 4 1 1 139.08 146.55 5.76 o 5 1 1 353.84 369.34 17.10 o -5 2 1 35.54 32.99 4.42 o -4 2 1 887.36 904.91 31.33 o -3 2 1 1124.70 1212.37 85.31 o -2 2 1 1017.07 976.10 26.24 o -1 2 1 4674.98 4800.14 127.62 o 0 2 1 9546.88 9139.51 315.55 o 1 2 1 4569.81 4731.67 127.43 o 2 2 1 990.08 955.95 29.27 o 3 2 1 1375.75 1449.60 42.53 o 4 2 1 838.59 838.34 31.28 o 5 2 1 47.71 53.20 4.76 o -5 3 1 121.49 127.36 7.31 o -4 3 1 251.76 244.56 10.40 o -3 3 1 325.46 339.94 9.54 o -2 3 1 3430.08 3472.35 93.88 o -1 3 1 301.64 328.89 24.47 o 0 3 1 22723.56 19493.76 579.97 o 1 3 1 384.42 414.62 12.09 o 2 3 1 3436.32 3493.68 93.25 o 3 3 1 257.06 263.40 8.54 o 4 3 1 272.20 263.51 10.39 o 5 3 1 170.34 164.95 7.44 o -5 4 1 82.47 87.56 5.92 o -4 4 1 66.16 70.95 4.37 o -3 4 1 966.01 966.14 28.82 o -2 4 1 611.74 640.02 16.88 o -1 4 1 9459.74 9581.47 281.59 o 0 4 1 986.20 1005.98 35.00 o 1 4 1 9356.80 9263.31 323.92 o 2 4 1 566.81 599.24 16.81 o 3 4 1 908.04 916.00 28.82 o 4 4 1 53.40 52.82 4.29 o 5 4 1 86.89 72.60 5.67 o -5 5 1 8.96 1.35 4.65 o -4 5 1 104.33 102.26 5.66 o -3 5 1 20.75 18.83 2.40 o -2 5 1 1462.91 1423.71 41.59 o -1 5 1 855.09 916.21 31.53 o 0 5 1 2870.51 2777.75 82.87 o 1 5 1 831.49 904.29 31.44 o 2 5 1 1380.07 1344.86 41.61 o 3 5 1 27.88 26.38 2.47 o 4 5 1 109.76 110.02 4.92 o 5 5 1 4.81 7.37 4.75 o -5 6 1 50.75 50.69 6.49 o -4 6 1 190.53 186.52 7.63 o -3 6 1 253.78 258.85 9.01 o -2 6 1 401.45 413.32 12.61 o -1 6 1 3138.58 3084.78 88.15 o 0 6 1 69.26 66.60 2.87 o 1 6 1 2907.51 2827.41 88.11 o 2 6 1 293.53 300.71 10.94 o 3 6 1 269.85 279.17 10.45 o 4 6 1 221.52 209.38 7.67 o 5 6 1 50.33 44.66 6.26 o -5 7 1 106.50 102.21 8.82 o -4 7 1 51.82 54.72 4.70 o -3 7 1 544.09 549.38 17.23 o -2 7 1 316.35 312.99 11.03 o -1 7 1 327.69 354.82 10.05 o 0 7 1 1506.26 1449.70 43.42 o 1 7 1 273.84 286.32 10.00 o 2 7 1 375.98 393.02 12.69 o 3 7 1 531.01 538.78 19.88 o 4 7 1 54.45 63.23 4.13 o 5 7 1 126.52 127.81 18.98 o -4 8 1 386.03 409.54 16.01 o -3 8 1 14.25 14.40 3.39 o -2 8 1 250.90 261.36 9.86 o -1 8 1 31.20 28.29 2.40 o 0 8 1 245.31 232.65 7.62 o 1 8 1 28.43 25.54 2.46 o 2 8 1 243.80 251.39 9.79 o 3 8 1 17.65 16.10 3.53 o 4 8 1 390.01 427.43 16.19 o -4 9 1 46.30 52.57 5.77 o -3 9 1 217.84 233.66 9.96 o -2 9 1 62.61 64.77 5.05 o -1 9 1 21.73 19.44 2.69 o 0 9 1 1387.78 1381.87 41.51 o 1 9 1 8.51 11.53 2.57 o 2 9 1 73.55 69.05 4.12 o 3 9 1 231.37 246.97 15.07 o 4 9 1 39.20 36.15 4.87 o -4 10 1 64.10 83.86 6.26 o -3 10 1 52.59 43.53 4.60 o -2 10 1 138.71 145.33 8.55 o -1 10 1 99.81 94.99 6.97 o 0 10 1 143.38 154.61 5.82 o 1 10 1 38.01 43.06 3.62 o 2 10 1 132.86 147.11 8.39 o 3 10 1 61.17 55.32 5.57 o 4 10 1 78.61 95.36 6.15 o -3 11 1 59.01 72.36 5.60 o -2 11 1 148.94 145.61 8.18 o -1 11 1 295.44 286.92 10.67 o 0 11 1 1352.20 1310.35 55.41 o 1 11 1 259.44 249.63 10.59 o 2 11 1 131.07 122.86 8.02 o 3 11 1 63.44 81.74 6.86 o -3 12 1 73.24 72.31 8.10 o -2 12 1 21.14 23.50 5.03 o -1 12 1 325.33 341.19 12.05 o 0 12 1 5.30 12.22 4.48 o 1 12 1 261.07 273.44 11.90 o 2 12 1 26.66 24.92 5.29 o 3 12 1 55.85 53.56 6.61 o -2 13 1 46.01 63.28 6.58 o -1 13 1 3.36 1.69 5.26 o 0 13 1 141.46 159.09 10.03 o 1 13 1 3.37 -0.42 3.81 o 2 13 1 42.23 46.72 6.32 o -2 14 1 10.70 6.56 5.75 o -1 14 1 27.76 30.47 6.01 o 0 14 1 46.70 39.97 6.44 o 1 14 1 39.38 44.75 6.52 o 2 14 1 11.20 7.27 7.66 o 0 0 2 1462.37 1566.74 92.32 o 1 0 2 145.13 150.29 4.73 o 2 0 2 3447.73 3598.49 88.12 o 3 0 2 95.98 108.31 3.79 o 4 0 2 315.69 311.32 10.39 o 5 0 2 0.92 -6.64 5.17 o -5 1 2 23.01 20.79 4.13 o -4 1 2 282.24 265.74 9.18 o -3 1 2 2652.85 2817.07 66.07 o -2 1 2 734.10 733.52 21.10 o -1 1 2 6062.51 6231.17 166.92 o 0 1 2 105.67 106.53 4.17 o 1 1 2 5976.73 6167.32 184.62 o 2 1 2 827.31 834.35 23.57 o 3 1 2 2355.41 2542.61 72.69 o 4 1 2 276.35 270.71 9.14 o 5 1 2 17.06 16.99 5.58 o -5 2 2 140.59 145.83 7.00 o -4 2 2 190.48 197.88 9.04 o -3 2 2 1330.20 1331.11 34.85 o -2 2 2 2878.52 2958.38 80.25 o -1 2 2 28.32 42.85 1.43 o 0 2 2 1150.48 1183.93 40.96 o 1 2 2 26.43 40.80 1.61 o 2 2 2 2889.19 2998.73 89.52 o 3 2 2 1256.61 1234.52 34.85 o 4 2 2 225.80 227.50 9.01 o 5 2 2 125.27 117.62 6.83 o -5 3 2 77.55 79.82 5.56 o -4 3 2 518.45 498.52 19.26 o -3 3 2 112.18 112.84 4.89 o -2 3 2 1017.78 970.71 27.03 o -1 3 2 1738.20 1742.79 44.51 o 0 3 2 248.46 246.13 8.82 o 1 3 2 1577.68 1569.82 44.46 o 2 3 2 1046.63 1021.68 26.88 o 3 3 2 134.52 134.05 4.29 o 4 3 2 556.32 541.96 19.33 o 5 3 2 75.35 81.83 5.57 o -5 4 2 181.87 192.74 8.81 o -4 4 2 50.35 52.59 4.28 o -3 4 2 1309.22 1300.11 38.70 o -2 4 2 457.89 497.37 13.61 o 0 4 2 91.91 85.93 3.03 o 1 4 2 9.96 6.74 1.40 o 2 4 2 450.69 495.62 13.61 o 3 4 2 1247.90 1233.91 44.51 o 4 4 2 60.11 59.87 4.28 o 5 4 2 160.26 175.16 8.92 o -5 5 2 17.75 16.98 4.76 o -4 5 2 858.36 887.53 30.86 o -3 5 2 188.90 179.33 6.73 o -2 5 2 1074.61 1112.42 30.49 o -1 5 2 2671.24 2861.78 96.36 o 0 5 2 9.45 12.61 1.11 o 1 5 2 2598.09 2770.17 83.81 o 2 5 2 1098.25 1143.62 30.45 o 3 5 2 211.45 200.94 7.79 o 4 5 2 795.93 826.34 26.44 o 5 5 2 9.92 13.68 4.79 o -5 6 2 138.07 141.13 10.23 o -4 6 2 166.47 153.92 6.68 o -3 6 2 879.90 891.27 27.40 o -2 6 2 1692.24 1699.00 46.87 o -1 6 2 1200.70 1259.13 40.45 o 0 6 2 1705.98 1783.17 53.31 o 1 6 2 1379.54 1441.20 40.44 o 2 6 2 1781.33 1794.65 52.28 o 3 6 2 876.75 889.70 31.58 o 4 6 2 206.99 200.02 7.14 o 5 6 2 200.59 212.54 9.29 o -5 7 2 39.60 41.56 6.90 o -4 7 2 80.02 92.91 5.32 o -3 7 2 283.19 273.33 8.96 o -2 7 2 617.86 620.14 17.84 o -1 7 2 2160.23 2230.41 63.64 o 0 7 2 263.77 274.45 8.70 o 1 7 2 1964.53 2034.57 63.59 o 2 7 2 516.18 528.67 20.46 o 3 7 2 248.20 239.40 10.34 o 4 7 2 47.28 60.63 4.42 o 5 7 2 33.54 26.90 5.36 o -4 8 2 77.00 74.36 5.39 o -3 8 2 0.57 5.36 3.81 o -2 8 2 852.44 804.41 29.04 o -1 8 2 157.58 152.53 5.31 o 0 8 2 2515.98 2485.18 74.23 o 1 8 2 144.79 134.65 6.06 o 2 8 2 893.44 860.79 29.11 o 3 8 2 0.67 -2.09 3.30 o 4 8 2 85.54 83.27 5.14 o -4 9 2 51.89 40.91 4.73 o -3 9 2 118.30 125.60 6.19 o -2 9 2 1.29 2.92 3.52 o -1 9 2 2026.95 2010.89 71.04 o 0 9 2 180.22 163.14 5.88 o 1 9 2 2154.76 2113.67 71.07 o 2 9 2 1.72 3.74 2.79 o 3 9 2 105.05 111.03 7.31 o 4 9 2 55.28 48.14 7.01 o -4 10 2 3.84 5.02 5.91 o -3 10 2 75.20 80.08 5.90 o -2 10 2 240.17 238.91 11.81 o -1 10 2 440.71 421.48 14.93 o 0 10 2 1272.07 1239.79 37.39 o 1 10 2 417.52 394.41 14.84 o 2 10 2 230.24 235.97 15.25 o 3 10 2 62.35 63.12 6.08 o 4 10 2 4.42 6.67 4.66 o -3 11 2 19.25 10.65 5.44 o -2 11 2 72.41 78.29 6.34 o -1 11 2 245.52 256.30 11.29 o 0 11 2 871.81 846.54 36.35 o 1 11 2 324.87 325.30 11.39 o 2 11 2 97.65 96.91 6.60 o 3 11 2 14.58 22.80 5.25 o -3 12 2 115.73 120.02 8.19 o -2 12 2 7.18 11.38 5.19 o -1 12 2 67.04 68.30 4.60 o 0 12 2 0.25 -4.72 4.29 o 1 12 2 51.37 46.28 4.41 o 2 12 2 7.65 8.46 4.64 o 3 12 2 100.76 100.43 7.95 o -2 13 2 78.54 92.72 7.57 o -1 13 2 13.41 17.56 5.25 o 0 13 2 23.06 17.41 5.46 o 1 13 2 10.87 5.92 3.89 o 2 13 2 75.37 93.41 9.32 o -1 14 2 22.62 25.83 5.86 o 0 14 2 2.64 5.52 15.96 o 1 14 2 23.95 28.54 6.29 o 1 0 3 1067.16 1104.98 38.68 o 2 0 3 2186.85 2091.89 51.32 o 3 0 3 57.22 56.95 2.37 o 4 0 3 1708.57 1653.02 50.58 o 5 0 3 15.49 8.16 5.41 o -5 1 3 303.77 308.33 12.70 o -4 1 3 39.53 45.05 3.54 o -3 1 3 1147.47 1071.02 27.70 o -2 1 3 1265.73 1310.06 36.09 o -1 1 3 6251.01 6557.30 187.48 o 0 1 3 3204.62 3369.67 116.72 o 1 1 3 5642.93 5927.17 187.44 o 2 1 3 1300.34 1364.75 40.28 o 3 1 3 1248.67 1189.17 30.55 o 4 1 3 27.92 29.92 2.82 o 5 1 3 290.52 316.69 22.56 o -5 2 3 42.52 31.09 4.49 o -4 2 3 663.45 674.29 24.84 o -3 2 3 625.61 638.38 18.06 o -2 2 3 697.07 641.86 17.75 o -1 2 3 10076.90 10020.68 262.10 o 0 2 3 521.37 544.59 18.98 o 1 2 3 9439.12 9600.28 239.30 o 2 2 3 712.76 662.34 19.83 o 3 2 3 662.00 675.03 18.13 o 4 2 3 688.70 693.46 24.87 o 5 2 3 40.25 40.17 5.95 o -5 3 3 111.23 134.36 7.47 o -4 3 3 235.79 224.33 8.74 o -3 3 3 532.45 532.76 17.01 o -2 3 3 2932.38 3008.70 76.70 o -1 3 3 1377.86 1388.42 38.03 o 0 3 3 4522.22 4594.69 136.90 o 1 3 3 1460.42 1453.20 42.43 o 2 3 3 2607.68 2675.84 76.18 o 3 3 3 560.19 562.69 16.98 o 4 3 3 188.26 175.14 8.70 o 5 3 3 113.61 128.41 6.93 o -5 4 3 25.47 20.47 4.50 o -4 4 3 30.41 25.52 4.61 o -3 4 3 552.40 541.55 16.63 o -2 4 3 15.65 19.65 1.37 o -1 4 3 5893.25 6000.83 164.17 o 0 4 3 526.56 546.17 16.57 o 1 4 3 6393.35 6464.10 254.91 o 2 4 3 23.10 28.63 1.51 o 3 4 3 544.83 520.54 19.16 o 4 4 3 39.22 36.21 4.56 o 5 4 3 17.10 16.95 4.50 o -5 5 3 37.39 36.75 5.17 o -4 5 3 231.57 232.23 9.28 o -3 5 3 209.78 204.20 7.29 o -2 5 3 4053.88 4173.78 116.29 o -1 5 3 353.95 391.90 13.54 o 0 5 3 5931.59 5764.90 171.65 o 1 5 3 349.11 377.95 10.54 o 2 5 3 4359.74 4508.79 116.17 o 3 5 3 226.15 216.89 8.55 o 4 5 3 194.85 194.98 8.07 o 5 5 3 29.09 25.80 4.83 o -5 6 3 12.63 10.75 5.91 o -4 6 3 220.91 219.32 10.90 o -3 6 3 178.82 183.76 6.44 o -2 6 3 565.28 604.23 17.03 o -1 6 3 3435.71 3535.90 118.05 o 0 6 3 0.09 -1.05 1.24 o 1 6 3 3376.08 3388.16 92.03 o 2 6 3 608.36 644.70 19.10 o 3 6 3 157.10 152.70 7.49 o 4 6 3 190.05 180.30 7.52 o 5 6 3 11.92 16.63 4.92 o -5 7 3 68.15 69.21 7.35 o -4 7 3 140.19 145.88 7.67 o -3 7 3 199.55 203.27 9.30 o -2 7 3 127.82 125.49 5.14 o -1 7 3 5.55 2.20 1.71 o 0 7 3 695.89 629.51 19.17 o 1 7 3 3.46 4.27 1.34 o 2 7 3 152.55 153.09 5.97 o 3 7 3 243.05 254.42 9.52 o 4 7 3 135.50 121.39 5.77 o 5 7 3 56.70 63.52 6.31 o -4 8 3 142.21 159.65 7.46 o -3 8 3 58.89 60.01 4.28 o -2 8 3 465.39 474.14 17.45 o -1 8 3 31.57 36.08 2.41 o 0 8 3 0.00 2.31 2.13 o 1 8 3 37.62 45.54 3.32 o 2 8 3 475.87 482.94 17.22 o 3 8 3 63.40 63.90 4.57 o 4 8 3 131.86 150.08 6.68 o -4 9 3 33.21 25.83 4.56 o -3 9 3 371.55 408.09 15.59 o -2 9 3 77.01 78.20 4.39 o -1 9 3 257.37 266.34 10.71 o 0 9 3 327.12 305.53 9.82 o 1 9 3 288.27 304.42 10.87 o 2 9 3 63.92 66.20 4.56 o 3 9 3 375.94 419.50 19.05 o 4 9 3 26.50 21.80 4.60 o -4 10 3 78.27 88.57 6.36 o -3 10 3 240.59 226.69 9.54 o -2 10 3 289.62 283.12 13.41 o -1 10 3 755.01 763.31 27.17 o 0 10 3 300.56 274.79 9.09 o 1 10 3 782.43 781.89 27.22 o 2 10 3 255.97 267.12 10.71 o 3 10 3 231.06 212.42 12.29 o 4 10 3 85.86 98.28 6.36 o -3 11 3 35.74 51.75 6.11 o -2 11 3 127.45 134.65 11.26 o -1 11 3 8.47 8.80 3.20 o 0 11 3 12.46 7.89 3.10 o 1 11 3 15.26 16.99 3.15 o 2 11 3 164.06 159.09 8.66 o 3 11 3 40.60 60.60 6.17 o -3 12 3 48.93 33.04 6.04 o -2 12 3 12.20 10.42 4.95 o -1 12 3 370.54 383.95 15.34 o 0 12 3 279.95 265.76 12.95 o 1 12 3 421.55 427.65 15.28 o 2 12 3 7.59 3.59 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