#------------------------------------------------------------------------------ #$Date: 2009-05-13 10:52:48 +0300 (Wed, 13 May 2009) $ #$Revision: 717 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2221480.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_2221480_Fobs loop_ _publ_author_name 'Zhang, Xinli' _publ_section_title ; 2-Bromo-4-chloro-6-[(E)-(2-chlorophenyl)iminomethyl]phenol ; _journal_coeditor_code RZ2298 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o667 _journal_volume 65 _journal_year 2009 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 104.512 _cell_angle_gamma 90.000 _cell_length_a 8.4299 _cell_length_b 14.0115 _cell_length_c 11.4194 _exptl_crystal_F_000 680.00 _reflns_d_resolution_high 0.8406 _[local]_cod_data_source_file rz2298Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 081127d in P2(1)/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 310.92 _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+1/2' '-x, -y, -z' 'x, -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 1 0 0 6981.75 7058.81 107.09 o 2 0 0 18933.03 17921.58 265.30 o 3 0 0 109.37 124.24 5.70 o 4 0 0 4633.66 4548.14 58.09 o 5 0 0 3.08 -4.39 5.15 o 6 0 0 483.13 480.23 17.43 o 7 0 0 1126.45 1096.46 27.07 o 8 0 0 61.57 54.24 22.59 o 9 0 0 2.97 -8.63 23.52 o 1 1 0 121.19 153.96 9.52 o 2 1 0 10368.45 10309.65 94.41 o 3 1 0 4863.49 4727.54 45.05 o 4 1 0 3938.43 3807.73 37.72 o 5 1 0 4878.50 4839.15 42.72 o 6 1 0 1378.46 1370.75 18.04 o 7 1 0 658.65 643.40 20.69 o 8 1 0 180.93 192.44 19.12 o 9 1 0 123.94 119.42 18.70 o 0 2 0 365.24 503.12 13.12 o 1 2 0 4397.31 4404.78 41.09 o 2 2 0 8282.89 8582.39 79.01 o 3 2 0 18864.35 18991.54 172.89 o 4 2 0 12.19 13.38 3.33 o 5 2 0 226.71 235.67 7.83 o 6 2 0 177.01 166.27 8.13 o 7 2 0 105.98 103.70 10.60 o 8 2 0 167.96 168.46 17.89 o 9 2 0 82.80 101.07 18.52 o 1 3 0 1393.17 1520.62 23.43 o 2 3 0 6133.62 6199.28 57.82 o 3 3 0 4382.30 4387.61 42.30 o 4 3 0 1261.46 1121.06 14.33 o 5 3 0 2544.52 2538.41 27.52 o 6 3 0 669.01 659.63 14.87 o 7 3 0 666.02 690.11 19.59 o 8 3 0 276.31 314.06 53.34 o 9 3 0 59.74 66.55 18.19 o 0 4 0 28112.12 28154.50 415.09 o 1 4 0 4508.75 4409.86 46.60 o 2 4 0 8947.30 8844.59 81.74 o 3 4 0 664.22 648.71 9.58 o 4 4 0 2108.69 1989.25 22.12 o 5 4 0 2.64 25.25 15.54 o 6 4 0 248.78 255.34 11.65 o 7 4 0 536.99 557.53 18.23 o 8 4 0 49.94 54.54 15.48 o 9 4 0 357.31 365.18 46.62 o 1 5 0 4593.23 4799.78 51.16 o 2 5 0 2460.17 2369.83 34.10 o 3 5 0 1126.86 1018.29 13.23 o 4 5 0 2109.56 2116.49 23.52 o 5 5 0 2325.59 2321.57 30.18 o 6 5 0 2827.15 2916.17 52.81 o 7 5 0 805.55 862.25 21.86 o 8 5 0 38.95 52.81 16.06 o 9 5 0 25.83 43.12 17.75 o 0 6 0 5385.43 5264.17 112.52 o 1 6 0 7714.37 7572.40 92.60 o 2 6 0 545.38 507.82 9.72 o 3 6 0 4263.00 4131.41 41.06 o 4 6 0 44.29 38.87 4.76 o 5 6 0 75.10 71.04 8.76 o 6 6 0 392.53 389.57 13.20 o 7 6 0 45.71 40.65 10.87 o 8 6 0 179.03 168.82 19.25 o 9 6 0 15.11 61.74 29.15 o 1 7 0 710.80 770.21 14.62 o 2 7 0 73.94 68.48 5.16 o 3 7 0 3052.67 3009.32 45.07 o 4 7 0 3682.89 3664.40 38.08 o 5 7 0 1114.95 1126.65 19.20 o 6 7 0 149.47 155.64 10.09 o 7 7 0 91.78 123.99 15.60 o 8 7 0 235.33 239.31 29.92 o 0 8 0 9727.89 10153.34 160.75 o 1 8 0 3092.68 3013.40 41.02 o 2 8 0 8582.12 9067.00 187.07 o 3 8 0 94.45 98.16 6.81 o 4 8 0 1248.04 1230.98 21.44 o 5 8 0 0.45 -2.53 6.91 o 6 8 0 81.84 80.46 11.35 o 7 8 0 0.92 -6.37 10.79 o 8 8 0 40.84 49.17 25.84 o 1 9 0 2249.00 2284.33 42.95 o 2 9 0 3597.99 3683.13 74.56 o 3 9 0 2190.55 2181.13 83.17 o 4 9 0 352.45 350.71 12.66 o 5 9 0 1228.67 1218.29 25.04 o 6 9 0 998.01 1090.05 25.43 o 7 9 0 402.94 447.30 20.43 o 8 9 0 19.22 23.98 45.91 o 0 10 0 2351.06 2346.72 42.45 o 1 10 0 4213.73 4105.30 51.37 o 2 10 0 889.67 893.19 19.45 o 3 10 0 2707.00 2616.24 57.76 o 4 10 0 199.47 192.31 9.92 o 5 10 0 93.00 88.45 11.45 o 6 10 0 37.57 35.41 11.72 o 7 10 0 36.31 25.52 15.56 o 1 11 0 59.50 56.35 8.45 o 2 11 0 30.28 27.01 8.42 o 3 11 0 799.19 807.53 20.41 o 4 11 0 923.22 946.39 43.21 o 5 11 0 683.09 656.04 26.32 o 6 11 0 245.37 251.23 21.74 o 7 11 0 89.00 110.37 20.03 o 0 12 0 1463.89 1521.16 47.56 o 1 12 0 1641.72 1556.09 29.61 o 2 12 0 830.85 823.80 20.84 o 3 12 0 570.18 575.15 32.30 o 4 12 0 95.47 95.04 15.40 o 5 12 0 12.70 7.38 22.02 o 6 12 0 10.26 -0.25 19.73 o 1 13 0 6.76 20.45 11.65 o 2 13 0 302.31 316.05 18.11 o 3 13 0 252.21 278.16 15.90 o 4 13 0 230.17 221.27 19.03 o 5 13 0 281.50 299.28 21.36 o 6 13 0 361.40 408.74 65.75 o 0 14 0 264.94 262.76 24.79 o 1 14 0 844.42 863.88 27.70 o 2 14 0 60.93 56.24 14.06 o 3 14 0 135.44 141.48 17.21 o 4 14 0 87.95 64.44 23.46 o 5 14 0 115.84 113.83 24.97 o 1 15 0 46.53 78.86 15.45 o 2 15 0 151.74 164.51 23.69 o 3 15 0 330.64 354.43 22.75 o 0 16 0 320.15 344.86 29.62 o 1 16 0 249.99 272.61 20.28 o 2 16 0 308.47 330.57 37.41 o -9 1 1 47.67 23.61 16.42 o -8 1 1 73.68 47.49 16.05 o -7 1 1 2.54 -13.56 12.54 o -6 1 1 276.67 268.81 11.19 o -5 1 1 1164.27 1155.14 13.47 o -4 1 1 136.97 143.32 6.08 o -3 1 1 1.87 1.49 2.36 o -2 1 1 1134.84 1238.22 13.18 o -1 1 1 44.77 164.88 12.33 o 0 1 1 1990.56 1860.82 22.04 o 1 1 1 161.72 211.96 4.08 o 2 1 1 157.15 129.70 4.36 o 3 1 1 1139.18 1144.37 13.01 o 4 1 1 221.82 215.14 6.07 o 5 1 1 56.67 63.12 4.71 o 6 1 1 217.85 200.91 9.58 o 7 1 1 358.26 345.86 13.56 o 8 1 1 72.59 69.07 16.08 o 9 1 1 282.00 255.15 21.98 o -9 2 1 0.89 -18.22 16.68 o -8 2 1 0.11 -12.06 14.38 o -7 2 1 0.72 -16.52 11.95 o -6 2 1 264.97 241.73 12.32 o -5 2 1 237.07 257.26 9.12 o -4 2 1 520.13 509.97 9.94 o -3 2 1 422.63 443.03 7.26 o -2 2 1 12701.45 13327.00 145.80 o -1 2 1 166.21 162.13 4.51 o 0 2 1 6564.58 6622.23 110.62 o 1 2 1 304.22 338.37 4.56 o 2 2 1 866.98 861.00 9.89 o 3 2 1 3.90 8.69 3.69 o 4 2 1 48.98 68.44 5.98 o 5 2 1 159.06 156.17 7.36 o 6 2 1 86.93 74.40 8.77 o 7 2 1 6.51 -0.40 7.73 o 8 2 1 6.16 -5.60 25.27 o 9 2 1 207.36 206.95 36.52 o -9 3 1 104.53 68.60 19.05 o -8 3 1 20.08 22.94 17.61 o -7 3 1 32.30 29.85 7.75 o -6 3 1 48.50 35.73 6.57 o -5 3 1 667.75 710.06 11.70 o -4 3 1 532.58 584.69 9.86 o -3 3 1 339.48 336.17 6.73 o -2 3 1 216.78 241.23 5.35 o -1 3 1 5.86 19.55 6.55 o 0 3 1 2034.43 2163.16 25.58 o 1 3 1 158.63 139.29 3.36 o 2 3 1 388.85 392.98 6.12 o 3 3 1 5115.63 5372.63 51.12 o 4 3 1 1319.14 1322.07 15.93 o 5 3 1 16.75 15.56 5.54 o 6 3 1 456.67 436.55 15.31 o 7 3 1 126.79 138.71 17.10 o 8 3 1 33.86 26.39 15.36 o 9 3 1 24.22 20.14 17.52 o -9 4 1 69.47 52.75 18.62 o -8 4 1 88.87 67.05 22.77 o -7 4 1 37.90 27.39 7.88 o -6 4 1 15.64 9.59 6.57 o -5 4 1 46.38 35.81 4.89 o -4 4 1 2072.01 2124.32 23.38 o -3 4 1 252.30 250.48 6.47 o -2 4 1 1852.78 1981.13 27.31 o -1 4 1 1134.34 1167.39 17.00 o 0 4 1 195.24 237.12 7.93 o 1 4 1 1302.23 1389.15 28.99 o 2 4 1 361.96 403.52 6.67 o 3 4 1 136.72 213.39 6.12 o 4 4 1 1016.23 1017.51 13.54 o 5 4 1 27.57 46.38 6.50 o 6 4 1 55.50 55.74 7.72 o 7 4 1 14.34 21.73 10.26 o 8 4 1 11.03 -16.91 11.27 o 9 4 1 52.66 50.10 24.90 o -9 5 1 72.53 73.31 19.60 o -8 5 1 89.74 101.36 17.15 o -7 5 1 1.11 -11.85 7.90 o -6 5 1 6.43 8.54 7.03 o -5 5 1 540.57 521.54 10.78 o -4 5 1 384.72 364.35 8.88 o -3 5 1 293.29 289.55 7.10 o -2 5 1 5.50 8.08 10.09 o -1 5 1 748.54 737.51 16.61 o 0 5 1 9308.29 9268.47 111.06 o 1 5 1 224.37 223.94 6.17 o 2 5 1 889.69 948.49 16.82 o 3 5 1 551.35 574.77 9.29 o 4 5 1 6.34 4.29 3.98 o 5 5 1 336.28 322.76 11.34 o 6 5 1 8.42 11.59 7.41 o 7 5 1 200.92 189.97 12.88 o 8 5 1 32.53 8.11 11.89 o 9 5 1 13.28 30.65 26.15 o -9 6 1 25.05 22.15 19.27 o -8 6 1 1.02 7.60 15.10 o -7 6 1 5.54 0.23 8.44 o -6 6 1 315.16 300.36 12.95 o -5 6 1 263.66 234.94 9.06 o -4 6 1 3.13 11.97 4.77 o -3 6 1 230.32 242.93 8.73 o -2 6 1 196.46 187.03 8.99 o -1 6 1 81.59 75.53 4.87 o 0 6 1 479.35 506.74 9.04 o 1 6 1 549.69 546.51 9.62 o 2 6 1 3783.36 3988.23 60.19 o 3 6 1 182.84 188.11 6.73 o 4 6 1 3.00 5.26 4.42 o 5 6 1 310.15 274.47 11.19 o 6 6 1 100.94 82.93 8.83 o 7 6 1 327.63 339.95 21.75 o 8 6 1 0.39 -10.08 26.74 o -8 7 1 0.00 -9.59 15.81 o -7 7 1 10.97 0.06 8.85 o -6 7 1 0.60 -11.36 7.57 o -5 7 1 145.68 136.23 7.69 o -4 7 1 129.69 126.65 7.96 o -3 7 1 304.40 250.33 11.29 o -2 7 1 2937.71 2855.91 39.19 o -1 7 1 518.99 505.78 11.67 o 0 7 1 6.13 7.31 3.57 o 1 7 1 1220.24 1261.89 18.98 o 2 7 1 624.02 650.52 15.75 o 3 7 1 719.40 703.11 13.16 o 4 7 1 7.07 5.40 4.72 o 5 7 1 57.77 48.97 7.26 o 6 7 1 76.65 67.62 10.43 o 7 7 1 209.95 186.42 16.56 o 8 7 1 19.21 32.66 15.51 o -8 8 1 34.40 36.09 25.96 o -7 8 1 122.32 103.06 12.65 o -6 8 1 6.28 0.34 8.19 o -5 8 1 11.42 -1.31 7.10 o -4 8 1 327.51 314.37 11.33 o -3 8 1 474.51 433.89 13.58 o -2 8 1 250.49 251.12 12.49 o -1 8 1 260.20 253.83 13.79 o 0 8 1 1335.71 1397.24 19.84 o 1 8 1 25.59 32.40 5.92 o 2 8 1 133.74 140.86 6.72 o 3 8 1 608.71 585.22 18.48 o 4 8 1 800.46 740.61 29.14 o 5 8 1 141.56 94.82 10.52 o 6 8 1 11.21 8.95 10.35 o 7 8 1 0.44 -12.56 13.49 o 8 8 1 15.24 15.98 15.77 o -8 9 1 0.42 5.00 25.52 o -7 9 1 57.22 38.46 12.20 o -6 9 1 0.20 -14.96 9.97 o -5 9 1 296.23 290.59 14.23 o -4 9 1 16.20 8.85 8.15 o -3 9 1 2443.83 2430.52 44.56 o -2 9 1 928.65 892.07 18.38 o -1 9 1 407.17 412.44 12.40 o 0 9 1 252.49 212.19 8.51 o 1 9 1 207.69 198.32 7.63 o 2 9 1 14.83 6.86 5.60 o 3 9 1 373.32 338.73 11.50 o 4 9 1 0.38 -9.84 7.91 o 5 9 1 79.43 69.07 10.73 o 6 9 1 4.49 -10.11 10.86 o 7 9 1 30.59 11.25 15.55 o -7 10 1 76.15 77.95 13.34 o -6 10 1 371.36 347.95 22.07 o -5 10 1 50.67 39.24 13.53 o -4 10 1 287.32 268.75 13.55 o -3 10 1 870.06 785.61 19.08 o -2 10 1 123.27 111.83 8.57 o -1 10 1 95.67 103.53 6.80 o 0 10 1 1.56 -4.45 5.12 o 1 10 1 1022.75 967.40 29.14 o 2 10 1 281.85 281.93 13.35 o 3 10 1 187.30 157.03 8.81 o 4 10 1 2.75 -1.39 9.08 o 5 10 1 146.90 127.07 12.50 o 6 10 1 418.71 392.94 29.12 o 7 10 1 85.25 84.98 17.77 o -7 11 1 9.60 -1.17 26.15 o -6 11 1 5.42 23.22 16.14 o -5 11 1 90.31 95.98 15.47 o -4 11 1 6.46 3.03 9.27 o -3 11 1 59.07 65.05 9.87 o -2 11 1 21.41 28.65 8.21 o -1 11 1 401.58 362.73 13.69 o 0 11 1 1223.66 1230.93 23.42 o 1 11 1 2346.86 2384.39 62.37 o 2 11 1 2.52 2.47 8.48 o 3 11 1 189.31 185.85 17.63 o 4 11 1 0.65 -4.64 9.88 o 5 11 1 61.56 69.07 12.62 o 6 11 1 132.08 151.17 14.69 o 7 11 1 38.51 49.85 17.78 o -6 12 1 4.03 -13.81 15.93 o -5 12 1 94.31 74.59 21.99 o -4 12 1 320.71 322.11 17.08 o -3 12 1 322.65 257.90 13.73 o -2 12 1 159.23 148.92 13.82 o -1 12 1 38.56 42.09 13.76 o 0 12 1 18.79 16.79 8.57 o 1 12 1 566.52 523.15 23.38 o 2 12 1 59.60 51.34 9.86 o 3 12 1 208.79 225.56 12.89 o 4 12 1 478.97 440.04 23.52 o 5 12 1 84.94 75.21 13.47 o 6 12 1 6.20 17.13 13.63 o -6 13 1 1.45 -5.74 17.09 o -5 13 1 46.94 32.98 15.19 o -4 13 1 54.58 54.35 14.46 o -3 13 1 488.27 514.90 23.29 o -2 13 1 1249.83 1185.48 30.97 o -1 13 1 331.91 347.24 19.88 o 0 13 1 7.52 31.27 11.96 o 1 13 1 5.10 -2.52 9.51 o 2 13 1 80.02 93.65 11.17 o 3 13 1 137.28 132.82 26.91 o 4 13 1 2.15 -15.26 25.55 o 5 13 1 13.33 -5.82 20.30 o -5 14 1 63.43 43.04 25.59 o -4 14 1 53.17 34.30 37.57 o -3 14 1 15.88 23.61 22.64 o -2 14 1 15.75 18.64 13.51 o -1 14 1 0.32 3.36 13.23 o 0 14 1 228.92 242.43 17.41 o 1 14 1 454.66 378.26 21.89 o 2 14 1 317.95 351.86 21.75 o 3 14 1 215.26 193.80 18.90 o 4 14 1 23.11 16.70 16.61 o 5 14 1 30.43 3.88 17.48 o -4 15 1 138.79 132.22 27.72 o -3 15 1 225.04 242.30 24.29 o -2 15 1 86.26 107.98 16.82 o -1 15 1 192.18 205.77 18.06 o 0 15 1 911.18 876.83 32.65 o 1 15 1 367.55 393.90 24.14 o 2 15 1 48.12 28.38 14.89 o 3 15 1 2.14 -35.09 23.39 o -2 16 1 0.35 -14.30 15.63 o -1 16 1 10.10 -0.58 15.26 o 0 16 1 12.66 23.55 15.83 o 1 16 1 81.07 133.80 32.25 o 2 16 1 76.17 80.46 18.34 o -9 0 2 16.03 9.32 24.21 o -8 0 2 98.70 62.88 22.21 o -7 0 2 445.85 428.62 24.56 o -6 0 2 146.21 131.99 8.32 o -5 0 2 9199.16 9362.49 111.40 o -4 0 2 3874.61 3917.78 59.30 o -3 0 2 4129.17 4077.22 49.47 o -2 0 2 1483.03 1714.43 29.08 o -1 0 2 5462.72 5398.43 81.59 o 0 0 2 7632.60 7485.93 151.05 o 1 0 2 26320.19 26879.43 1318.92 o 2 0 2 452.34 454.78 12.22 o 3 0 2 2.29 2.14 2.83 o 4 0 2 311.07 277.01 9.56 o 5 0 2 941.71 1023.46 24.29 o 6 0 2 485.24 475.35 19.36 o 7 0 2 975.38 957.83 27.69 o 8 0 2 452.51 543.81 39.09 o 9 0 2 77.43 81.65 25.53 o -9 1 2 207.23 189.36 20.27 o -8 1 2 204.65 201.53 28.29 o -7 1 2 1364.86 1361.92 22.44 o -6 1 2 959.31 971.17 14.65 o -5 1 2 2072.81 2057.36 20.39 o -4 1 2 2185.72 2150.79 20.27 o -3 1 2 39.04 38.65 6.71 o -2 1 2 14276.31 14748.23 192.70 o -1 1 2 497.42 515.56 6.84 o 0 1 2 11193.20 10220.14 347.43 o 1 1 2 6238.29 6405.33 70.64 o 2 1 2 5984.49 6036.07 63.69 o 3 1 2 5731.07 5658.74 60.72 o 4 1 2 3512.78 3450.28 39.43 o 5 1 2 1654.79 1648.66 27.85 o 6 1 2 662.14 671.32 17.38 o 7 1 2 953.10 1040.29 32.96 o 8 1 2 7.83 17.81 11.56 o 9 1 2 68.86 98.98 23.24 o -9 2 2 219.50 206.19 22.01 o -8 2 2 33.32 8.54 14.56 o -7 2 2 2.88 -7.26 9.02 o -6 2 2 448.97 416.37 21.19 o -5 2 2 48.77 34.22 3.84 o -4 2 2 8406.79 8368.72 78.70 o -3 2 2 2140.63 2088.67 21.83 o -2 2 2 96668.48 96287.20 3667.85 o -1 2 2 10531.87 10704.41 132.08 o 0 2 2 10725.65 10215.61 253.59 o 1 2 2 35.22 51.73 4.28 o 2 2 2 13874.12 13995.50 284.16 o 3 2 2 14.46 13.95 3.64 o 4 2 2 1180.27 1214.49 17.69 o 5 2 2 2199.68 2093.52 40.68 o 6 2 2 248.25 218.83 11.80 o 7 2 2 193.73 190.69 10.41 o 8 2 2 2.64 -1.84 11.49 o 9 2 2 325.10 348.94 25.57 o -9 3 2 186.84 188.37 20.25 o -8 3 2 513.70 508.20 49.75 o -7 3 2 1092.85 1119.40 25.05 o -6 3 2 1326.34 1314.80 17.94 o -5 3 2 658.90 615.83 11.36 o -4 3 2 2025.47 2048.46 22.58 o -3 3 2 3421.67 3551.79 35.18 o -2 3 2 7178.01 7424.75 90.66 o -1 3 2 327.77 352.00 17.00 o 0 3 2 8503.02 8441.83 148.56 o 1 3 2 5912.01 5878.69 112.87 o 2 3 2 5213.15 5211.70 64.56 o 3 3 2 5831.35 5849.52 55.73 o 4 3 2 6940.92 6971.07 75.45 o 5 3 2 2296.82 2280.28 35.64 o 6 3 2 297.79 312.66 14.55 o 7 3 2 5.72 1.13 11.54 o 8 3 2 25.37 38.56 11.94 o 9 3 2 38.17 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