#------------------------------------------------------------------------------ #$Date: 2009-12-10 09:06:56 +0200 (Thu, 10 Dec 2009) $ #$Revision: 927 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2223898.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_2223898_Fobs loop_ _publ_author_name 'Cibian, Mihaela' 'Ferreira, Janaina G.' 'Hanan, Garry S.' _publ_section_title ; 4-Bromo-N-phenylbenzamidoxime ; _journal_coeditor_code LH2914 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2820 _journal_volume 65 _journal_year 2009 _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 103.415 _cell_angle_gamma 90.000 _cell_length_a 6.1752 _cell_length_b 15.2628 _cell_length_c 13.1312 _exptl_crystal_F_000 584.00 _reflns_d_resolution_high 0.8084 _[local]_cod_data_source_file lh2914Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' janan1 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 185.32 _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 5905.28 5808.23 160.24 o 4 0 0 3704.42 3954.56 72.34 o 6 0 0 655.32 751.31 13.59 o 1 1 0 49.97 52.12 0.70 o 2 1 0 1337.93 1374.78 8.37 o 3 1 0 219.07 211.13 3.58 o 4 1 0 307.87 268.35 3.33 o 5 1 0 357.08 331.87 4.81 o 6 1 0 199.85 218.74 3.87 o 7 1 0 14.14 15.41 1.08 o 0 2 0 111.84 119.08 1.78 o 1 2 0 11501.32 8947.46 127.99 o 2 2 0 2677.01 2774.68 28.17 o 3 2 0 5556.25 6303.96 61.54 o 4 2 0 516.59 453.71 6.44 o 5 2 0 889.71 903.03 11.99 o 6 2 0 174.69 180.85 4.11 o 7 2 0 256.73 273.00 3.39 o 1 3 0 795.01 838.68 9.61 o 2 3 0 169.94 142.69 2.22 o 3 3 0 1366.42 1415.75 11.88 o 4 3 0 27.68 35.80 1.50 o 5 3 0 210.51 217.97 4.07 o 6 3 0 307.44 318.05 4.55 o 7 3 0 244.35 258.39 4.29 o 0 4 0 99.05 63.85 1.06 o 1 4 0 23.40 13.27 1.45 o 2 4 0 758.03 665.78 7.52 o 3 4 0 1916.55 1967.21 37.46 o 4 4 0 1132.70 1123.89 8.39 o 5 4 0 20.17 15.46 1.37 o 6 4 0 341.54 371.09 6.40 o 7 4 0 5.32 7.35 0.73 o 1 5 0 577.27 532.41 5.64 o 2 5 0 1611.93 1726.63 16.29 o 3 5 0 197.64 213.76 8.25 o 4 5 0 518.20 487.32 4.97 o 5 5 0 311.90 296.82 5.00 o 6 5 0 509.66 563.30 6.22 o 7 5 0 0.08 0.21 0.43 o 0 6 0 1258.10 1216.89 37.23 o 1 6 0 3064.56 3248.40 32.69 o 2 6 0 2171.51 2116.37 23.17 o 3 6 0 3767.97 4044.44 20.54 o 4 6 0 1754.62 1711.70 16.85 o 5 6 0 119.45 120.53 2.91 o 6 6 0 20.34 22.93 1.42 o 7 6 0 5.77 4.60 0.68 o 1 7 0 56.72 59.87 5.13 o 2 7 0 788.15 792.53 6.81 o 3 7 0 862.96 857.81 6.61 o 4 7 0 173.87 153.65 2.54 o 5 7 0 195.84 193.35 4.21 o 6 7 0 2.34 2.07 0.67 o 0 8 0 766.68 774.62 14.01 o 1 8 0 5372.40 6043.85 58.31 o 2 8 0 3558.53 3964.74 41.49 o 3 8 0 1637.42 1628.65 25.92 o 4 8 0 866.53 827.45 11.30 o 5 8 0 770.56 811.10 7.05 o 6 8 0 39.58 40.25 1.45 o 1 9 0 0.09 0.54 0.41 o 2 9 0 0.97 4.67 1.42 o 3 9 0 367.47 330.04 3.45 o 4 9 0 329.27 303.08 4.57 o 5 9 0 78.04 81.94 2.47 o 6 9 0 71.72 72.07 1.77 o 0 10 0 2358.34 2327.72 24.37 o 1 10 0 737.65 722.43 14.75 o 2 10 0 2348.24 2329.02 10.45 o 3 10 0 963.94 924.41 19.27 o 4 10 0 210.04 199.89 3.45 o 5 10 0 31.75 36.35 1.86 o 6 10 0 134.45 129.15 2.35 o 1 11 0 52.51 52.14 1.70 o 2 11 0 299.03 278.53 3.31 o 3 11 0 405.91 379.39 5.14 o 4 11 0 8.24 6.11 0.91 o 5 11 0 120.89 110.45 2.70 o 0 12 0 235.25 229.85 5.30 o 1 12 0 2349.11 2381.96 20.04 o 2 12 0 117.81 114.46 2.78 o 3 12 0 118.65 111.74 3.21 o 4 12 0 52.04 45.71 1.66 o 5 12 0 162.44 168.30 3.59 o 1 13 0 141.74 141.51 2.54 o 2 13 0 17.77 16.35 1.12 o 3 13 0 2.06 2.42 0.78 o 4 13 0 53.08 47.58 1.68 o 5 13 0 103.31 95.68 5.57 o 0 14 0 2308.62 2628.22 43.86 o 1 14 0 94.90 97.92 2.29 o 2 14 0 572.00 588.17 7.23 o 3 14 0 147.39 154.27 2.81 o 4 14 0 446.42 415.00 9.88 o 1 15 0 23.01 22.55 1.21 o 2 15 0 19.44 21.10 1.09 o 3 15 0 16.49 18.14 1.06 o 4 15 0 26.67 21.19 1.64 o 0 16 0 77.04 84.83 2.74 o 1 16 0 467.62 483.09 8.26 o 2 16 0 220.90 227.04 7.17 o 3 16 0 506.81 487.04 9.67 o 1 17 0 6.72 4.09 0.68 o 2 17 0 25.54 22.57 1.32 o 0 18 0 436.63 417.10 5.18 o 1 18 0 5.61 2.94 0.51 o -7 0 1 176.03 182.85 5.42 o -5 0 1 376.62 350.71 10.66 o -3 0 1 1667.31 1523.46 11.01 o -1 0 1 1631.66 1648.06 38.64 o 1 0 1 59.60 49.17 3.27 o 3 0 1 50.64 43.67 2.22 o 5 0 1 540.40 583.58 7.99 o 7 0 1 49.69 47.18 1.84 o -7 1 1 16.83 15.06 0.86 o -6 1 1 73.69 76.85 2.14 o -5 1 1 67.03 71.41 1.87 o -4 1 1 438.30 438.99 7.79 o -3 1 1 394.82 379.67 4.37 o -2 1 1 3181.46 3438.02 29.46 o -1 1 1 609.46 680.54 4.21 o 0 1 1 235.52 225.36 2.80 o 1 1 1 22175.49 14457.31 178.87 o 2 1 1 10217.47 9895.44 96.22 o 3 1 1 2199.86 2248.75 16.84 o 4 1 1 1182.94 1155.38 8.25 o 5 1 1 2580.06 2647.93 27.02 o 6 1 1 8.29 10.22 0.92 o 7 1 1 248.95 278.74 4.29 o -7 2 1 7.15 5.50 0.79 o -6 2 1 1013.85 1135.02 13.66 o -5 2 1 104.58 97.07 2.35 o -4 2 1 2429.62 2528.59 26.53 o -3 2 1 3.29 9.94 1.21 o -2 2 1 7835.00 7661.63 85.72 o -1 2 1 112.66 120.64 1.15 o 0 2 1 1232.81 1298.12 20.58 o 1 2 1 11059.06 8950.96 137.25 o 2 2 1 3755.08 4023.81 49.15 o 3 2 1 311.73 353.27 3.53 o 4 2 1 46.24 41.37 2.47 o 5 2 1 39.15 37.67 1.73 o 6 2 1 16.45 16.33 1.24 o 7 2 1 0.04 0.21 0.52 o -7 3 1 33.75 35.07 1.25 o -6 3 1 41.60 47.86 1.81 o -5 3 1 341.42 337.75 5.65 o -4 3 1 90.64 81.60 1.90 o -3 3 1 399.53 435.33 3.61 o -2 3 1 3113.65 3463.20 52.30 o -1 3 1 815.21 852.90 6.71 o 0 3 1 5363.19 4648.19 49.38 o 1 3 1 8973.00 7441.69 65.41 o 2 3 1 2250.96 2301.40 40.57 o 3 3 1 145.02 116.44 1.60 o 4 3 1 2392.20 2377.23 27.39 o 5 3 1 15.89 17.81 2.70 o 6 3 1 352.80 395.20 5.99 o 7 3 1 21.70 23.19 1.06 o -7 4 1 252.65 265.37 6.11 o -6 4 1 715.66 766.91 15.28 o -5 4 1 3442.92 3908.74 30.61 o -4 4 1 568.20 519.07 9.10 o -3 4 1 4158.97 4719.01 39.02 o -2 4 1 5042.33 5519.20 57.40 o -1 4 1 30586.20 20538.11 218.22 o 0 4 1 9.34 17.49 0.41 o 1 4 1 5524.06 5590.72 37.05 o 2 4 1 390.87 433.26 4.77 o 3 4 1 206.17 205.48 2.33 o 4 4 1 34.36 32.01 1.51 o 5 4 1 95.78 95.85 2.84 o 6 4 1 36.58 36.93 1.64 o 7 4 1 70.42 76.87 3.66 o -7 5 1 21.26 20.22 1.00 o -6 5 1 1.83 2.79 0.76 o -5 5 1 42.85 36.21 1.70 o -4 5 1 411.71 395.73 7.29 o -3 5 1 1231.21 1315.13 20.32 o -2 5 1 63.53 70.24 1.21 o -1 5 1 12899.56 11364.89 148.78 o 0 5 1 11.45 25.30 0.55 o 1 5 1 3743.96 3802.89 23.75 o 2 5 1 156.01 150.45 2.09 o 3 5 1 871.46 743.41 12.25 o 4 5 1 85.53 74.07 1.63 o 5 5 1 956.01 971.58 8.94 o 6 5 1 46.84 51.10 1.98 o 7 5 1 77.54 74.46 1.95 o -7 6 1 53.96 59.20 2.27 o -6 6 1 122.90 127.44 2.64 o -5 6 1 441.48 445.46 5.47 o -4 6 1 2992.17 2966.82 39.64 o -3 6 1 3201.67 3385.04 30.31 o -2 6 1 3468.46 3798.55 39.14 o -1 6 1 57.01 42.16 0.79 o 0 6 1 2788.55 2954.93 29.28 o 1 6 1 2191.28 2127.51 38.28 o 2 6 1 3415.01 3863.61 58.46 o 3 6 1 11.58 9.78 2.03 o 4 6 1 5.43 7.28 0.74 o 5 6 1 101.34 100.95 2.69 o 6 6 1 41.67 44.81 1.78 o -6 7 1 107.98 110.93 2.43 o -5 7 1 30.86 27.21 1.53 o -4 7 1 134.59 121.40 2.62 o -3 7 1 134.29 123.59 2.78 o -2 7 1 3464.34 3672.48 21.12 o -1 7 1 1056.49 1158.98 16.71 o 0 7 1 7034.00 7269.09 81.01 o 1 7 1 37.16 37.37 1.19 o 2 7 1 1552.37 1417.79 19.85 o 3 7 1 67.24 47.99 1.60 o 4 7 1 3008.01 3171.40 46.47 o 5 7 1 10.50 10.39 1.06 o 6 7 1 492.48 533.47 7.90 o -6 8 1 85.62 103.20 3.26 o -5 8 1 198.62 189.29 3.79 o -4 8 1 83.30 65.52 2.39 o -3 8 1 160.60 133.17 3.65 o -2 8 1 2304.93 2229.84 20.20 o -1 8 1 50.68 46.48 0.95 o 0 8 1 1263.28 1247.78 12.66 o 1 8 1 471.02 462.33 7.52 o 2 8 1 324.33 328.21 3.10 o 3 8 1 221.58 207.79 4.03 o 4 8 1 20.84 23.42 1.27 o 5 8 1 10.03 8.43 1.02 o 6 8 1 8.98 9.93 0.91 o -6 9 1 12.89 11.35 0.90 o -5 9 1 9.09 8.91 1.12 o -4 9 1 431.30 416.32 10.93 o -3 9 1 935.27 831.80 9.20 o -2 9 1 179.25 189.15 2.59 o -1 9 1 1105.44 1128.58 12.64 o 0 9 1 531.59 512.04 5.49 o 1 9 1 1378.58 1353.35 13.17 o 2 9 1 421.83 412.75 6.23 o 3 9 1 3390.05 3340.81 31.98 o 4 9 1 4.20 4.30 0.92 o 5 9 1 522.08 543.89 8.89 o 6 9 1 10.54 10.67 0.89 o -6 10 1 43.93 39.59 1.65 o -5 10 1 1078.30 1070.32 10.80 o -4 10 1 1.75 1.43 0.92 o -3 10 1 1063.27 971.27 11.23 o -2 10 1 100.33 88.77 1.98 o -1 10 1 2844.56 3060.06 36.05 o 0 10 1 1.08 2.54 0.53 o 1 10 1 394.64 336.83 3.56 o 2 10 1 4.01 3.90 0.79 o 3 10 1 156.55 149.71 3.04 o 4 10 1 0.74 2.02 0.79 o 5 10 1 1.08 1.66 0.77 o 6 10 1 5.80 5.67 0.72 o -6 11 1 7.77 6.87 1.03 o -5 11 1 20.37 19.21 1.37 o -4 11 1 86.53 85.25 3.26 o -3 11 1 113.55 105.84 2.88 o -2 11 1 322.88 292.28 3.22 o -1 11 1 47.18 37.04 1.45 o 0 11 1 1004.14 950.76 13.01 o 1 11 1 338.66 314.40 6.17 o 2 11 1 1142.82 1105.59 7.04 o 3 11 1 327.86 308.03 4.23 o 4 11 1 223.22 212.48 5.26 o 5 11 1 0.93 0.98 0.65 o -5 12 1 4.45 3.19 1.07 o -4 12 1 975.25 971.31 23.70 o -3 12 1 78.04 69.34 2.19 o -2 12 1 1589.14 1564.29 16.83 o -1 12 1 0.08 1.84 0.73 o 0 12 1 1617.54 1746.18 10.24 o 1 12 1 38.26 41.22 1.33 o 2 12 1 390.19 388.76 4.96 o 3 12 1 5.12 4.52 0.90 o 4 12 1 147.23 148.55 2.74 o 5 12 1 6.27 3.01 0.67 o -5 13 1 16.87 16.11 1.51 o -4 13 1 0.24 1.87 1.17 o -3 13 1 214.00 199.12 3.74 o -2 13 1 0.90 1.38 0.79 o -1 13 1 116.57 111.36 2.56 o 0 13 1 131.58 131.23 2.83 o 1 13 1 865.42 908.74 6.97 o 2 13 1 568.33 576.97 6.50 o 3 13 1 639.94 637.47 11.03 o 4 13 1 348.46 345.42 11.32 o 5 13 1 104.61 92.10 2.64 o -4 14 1 19.36 21.21 1.95 o -3 14 1 387.49 390.81 4.90 o -2 14 1 249.96 249.45 3.87 o -1 14 1 437.24 465.97 5.08 o 0 14 1 0.08 0.61 0.71 o 1 14 1 654.30 696.21 8.15 o 2 14 1 5.92 4.57 0.76 o 3 14 1 73.85 72.85 1.83 o 4 14 1 0.01 0.60 0.60 o -4 15 1 55.21 47.11 2.25 o -3 15 1 0.41 0.72 0.68 o -2 15 1 84.18 79.92 2.20 o -1 15 1 435.04 469.93 4.92 o 0 15 1 352.27 360.12 4.36 o 1 15 1 947.95 1019.47 9.80 o 2 15 1 313.01 315.18 4.75 o 3 15 1 169.20 166.07 3.31 o 4 15 1 68.08 58.43 2.21 o -3 16 1 17.81 18.80 1.05 o -2 16 1 301.27 293.95 3.95 o -1 16 1 25.88 32.90 1.64 o 0 16 1 102.56 113.22 2.37 o 1 16 1 65.26 61.26 1.66 o 2 16 1 0.55 1.63 0.64 o 3 16 1 2.60 1.89 0.62 o -2 17 1 384.11 404.78 4.04 o -1 17 1 18.94 21.86 1.05 o 0 17 1 157.54 170.69 2.59 o 1 17 1 171.43 159.36 2.57 o 2 17 1 186.04 186.85 3.69 o -2 18 1 171.74 182.08 5.14 o -1 18 1 218.66 200.51 2.41 o 0 18 1 44.58 46.16 1.42 o 1 18 1 51.46 49.86 1.57 o -6 0 2 1473.51 1661.14 17.78 o -4 0 2 1928.63 2098.91 57.80 o -2 0 2 1.37 14.96 6.31 o 0 0 2 1235.61 1279.71 29.08 o 2 0 2 578.17 527.01 9.63 o 4 0 2 97.25 89.77 4.82 o 6 0 2 673.78 744.35 14.11 o -7 1 2 16.36 15.25 0.81 o -6 1 2 400.74 435.28 5.67 o -5 1 2 2189.30 2361.20 24.77 o -4 1 2 2489.00 2787.51 33.73 o -3 1 2 1238.96 1257.84 11.25 o -2 1 2 2496.03 2720.45 34.00 o -1 1 2 1932.98 2034.83 21.01 o 0 1 2 2625.68 2443.31 32.58 o 1 1 2 5881.72 5294.02 70.54 o 2 1 2 1018.67 946.56 12.63 o 3 1 2 499.50 409.16 2.97 o 4 1 2 55.30 48.80 2.01 o 5 1 2 308.58 302.82 3.67 o 6 1 2 393.23 415.75 5.27 o 7 1 2 53.93 49.82 1.69 o -7 2 2 182.78 193.16 2.79 o -6 2 2 30.00 30.40 1.59 o -5 2 2 1685.01 1682.83 13.66 o -4 2 2 11.22 10.44 0.75 o -3 2 2 199.64 177.85 2.54 o -2 2 2 11.39 11.56 0.37 o -1 2 2 597.57 623.51 6.87 o 0 2 2 3782.25 3383.15 38.60 o 1 2 2 569.74 591.93 8.10 o 2 2 2 732.15 810.73 8.67 o 3 2 2 1654.00 1673.78 12.38 o 4 2 2 88.54 87.76 2.46 o 5 2 2 899.46 904.70 7.49 o 6 2 2 5.99 6.92 1.14 o 7 2 2 16.59 19.69 1.02 o -7 3 2 121.96 128.88 2.86 o -6 3 2 76.92 79.53 2.48 o -5 3 2 679.76 665.35 7.86 o -4 3 2 198.28 177.42 4.09 o -3 3 2 4575.11 5036.21 30.04 o -2 3 2 807.36 804.10 10.18 o -1 3 2 34345.00 22201.13 207.72 o 0 3 2 25375.58 15966.39 226.60 o 1 3 2 4078.64 4105.00 32.70 o 2 3 2 1725.62 1957.28 27.90 o 3 3 2 7621.22 9181.92 55.61 o 4 3 2 563.06 544.39 8.30 o 5 3 2 124.52 133.65 3.18 o 6 3 2 80.83 85.42 2.39 o 7 3 2 23.77 25.66 1.71 o -7 4 2 42.83 43.02 1.35 o -6 4 2 9.32 8.34 0.91 o -5 4 2 0.79 2.90 1.21 o -4 4 2 108.16 81.28 1.85 o -3 4 2 704.01 732.53 9.53 o -2 4 2 3.05 1.85 0.47 o -1 4 2 194.06 207.56 2.07 o 0 4 2 0.21 1.38 0.21 o 1 4 2 3173.17 3317.74 46.36 o 2 4 2 2194.13 2384.25 32.35 o 3 4 2 0.64 2.58 0.66 o 4 4 2 404.99 390.40 4.77 o 5 4 2 58.69 64.49 2.08 o 6 4 2 161.70 183.86 3.42 o -7 5 2 16.05 15.44 0.92 o -6 5 2 237.35 248.85 3.58 o -5 5 2 15.09 13.03 1.18 o -4 5 2 2738.18 2709.92 48.27 o -3 5 2 691.09 755.11 9.77 o -2 5 2 8474.62 9014.50 118.84 o -1 5 2 717.15 740.86 10.75 o 0 5 2 7135.34 6792.47 56.33 o 1 5 2 1072.16 1139.17 7.65 o 2 5 2 8947.28 9771.48 84.98 o 3 5 2 169.76 157.89 2.79 o 4 5 2 2192.17 2243.20 13.25 o 5 5 2 7.03 5.98 0.90 o 6 5 2 153.61 175.46 4.62 o -7 6 2 200.28 186.73 3.23 o -6 6 2 71.55 68.74 1.91 o -5 6 2 55.64 55.11 2.01 o -4 6 2 553.89 508.03 7.55 o -3 6 2 10.05 9.75 0.88 o -2 6 2 358.62 372.87 4.39 o -1 6 2 1199.54 1358.96 9.82 o 0 6 2 692.28 704.09 5.20 o 1 6 2 1449.55 1560.19 11.13 o 2 6 2 302.28 279.60 6.97 o 3 6 2 126.71 102.61 2.02 o 4 6 2 87.03 75.52 1.83 o 5 6 2 102.95 101.20 3.10 o 6 6 2 106.91 118.20 4.83 o -7 7 2 181.88 167.02 2.92 o -6 7 2 0.14 1.59 0.67 o -5 7 2 525.63 533.22 9.71 o -4 7 2 8.30 9.39 0.91 o -3 7 2 2531.45 2524.25 19.47 o -2 7 2 48.19 51.33 1.02 o -1 7 2 5367.08 5845.72 58.21 o 0 7 2 15.25 10.88 0.44 o 1 7 2 2179.99 2143.26 34.80 o 2 7 2 1106.50 1066.55 21.62 o 3 7 2 1813.69 1807.48 31.45 o 4 7 2 53.56 53.23 1.80 o 5 7 2 403.34 416.27 6.74 o 6 7 2 0.05 0.17 0.56 o -6 8 2 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