#------------------------------------------------------------------------------ #$Date: 2011-10-07 16:37:56 +0300 (Fri, 07 Oct 2011) $ #$Revision: 27934 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/14/2231423.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_2231423_Fobs loop_ _publ_author_name 'Zonouzi, Afsaneh' 'Mirzazadeh, Roghieh' 'Ng, Seik Weng' _publ_section_title ; (E)-2-Bromobenzaldehyde oxime ; _journal_coeditor_code BT5606 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2338 _journal_volume 67 _journal_year 2011 _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 98.810 _cell_angle_gamma 90.000 _cell_length_a 7.7403 _cell_length_b 4.0012 _cell_length_c 23.2672 _exptl_crystal_F_000 392.00 _reflns_d_resolution_high 0.8012 _[local]_cod_data_source_file bt5606Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 143.72 _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 2861.23 2957.69 41.52 o 2 0 0 3.51 6.74 2.81 o 3 0 0 7811.22 7737.81 42.41 o 4 0 0 8107.86 8048.10 52.05 o 5 0 0 329.32 345.22 7.12 o 6 0 0 1147.27 1052.20 11.42 o 7 0 0 2910.60 2912.58 32.35 o 8 0 0 414.39 406.85 11.90 o 9 0 0 614.67 677.80 11.21 o 1 1 0 7219.02 6873.49 20.14 o 2 1 0 9152.33 8795.03 66.85 o 3 1 0 15.33 41.62 1.92 o 4 1 0 1426.33 1413.29 10.64 o 5 1 0 5747.15 5665.97 87.92 o 6 1 0 3092.10 3073.93 23.77 o 7 1 0 166.36 161.23 5.02 o 8 1 0 639.88 678.25 10.41 o 9 1 0 744.02 744.00 9.19 o 0 2 0 1790.32 1964.94 17.28 o 1 2 0 691.30 698.73 6.53 o 2 2 0 15.14 17.96 2.11 o 3 2 0 385.99 398.13 5.21 o 4 2 0 526.07 521.15 10.26 o 5 2 0 10.53 11.44 1.22 o 6 2 0 680.06 660.68 9.82 o 7 2 0 220.55 241.43 5.62 o 8 2 0 2.10 4.29 1.30 o 1 3 0 107.55 115.24 2.49 o 2 3 0 279.94 279.12 3.74 o 3 3 0 6.54 11.16 1.09 o 4 3 0 26.12 35.23 2.39 o 5 3 0 17.42 29.35 2.13 o 6 3 0 4.97 16.24 4.27 o 7 3 0 17.62 14.31 1.76 o 0 4 0 805.41 821.88 17.76 o 1 4 0 335.99 345.64 8.16 o 2 4 0 10.90 17.30 2.38 o 3 4 0 1891.04 1944.20 14.35 o 4 4 0 404.54 410.89 6.07 o 5 4 0 62.03 59.74 2.40 o -9 1 1 266.54 292.48 3.99 o -8 1 1 482.91 503.83 8.99 o -7 1 1 550.38 538.01 11.74 o -6 1 1 5.36 8.11 1.48 o -5 1 1 1891.58 1919.70 39.06 o -4 1 1 2037.65 2079.61 12.99 o -3 1 1 175.48 186.01 3.03 o -2 1 1 2107.89 2085.63 13.78 o -1 1 1 3092.66 2980.25 7.64 o 0 1 1 244.30 258.58 5.42 o 1 1 1 30.39 44.34 0.94 o 2 1 1 2713.11 2565.97 10.27 o 3 1 1 2064.37 2147.17 15.72 o 4 1 1 408.56 429.45 6.95 o 5 1 1 726.82 724.28 25.17 o 6 1 1 1612.80 1490.14 20.96 o 7 1 1 97.26 89.33 3.82 o 8 1 1 101.71 106.62 3.46 o 9 1 1 228.50 215.88 4.03 o -8 2 1 185.12 187.40 6.01 o -7 2 1 754.99 743.53 8.59 o -6 2 1 3150.81 2995.59 20.91 o -5 2 1 132.78 138.90 2.99 o -4 2 1 1185.56 1147.14 18.22 o -3 2 1 9177.41 9418.50 32.05 o -2 2 1 1669.92 1684.61 14.60 o -1 2 1 210.04 219.52 3.53 o 0 2 1 6897.83 7184.08 22.58 o 1 2 1 4352.82 4444.93 16.39 o 2 2 1 399.34 431.56 7.51 o 3 2 1 1572.60 1485.01 12.06 o 4 2 1 3852.47 3733.79 35.03 o 5 2 1 458.64 429.07 10.14 o 6 2 1 388.16 417.10 7.41 o 7 2 1 800.71 811.95 12.83 o 8 2 1 237.16 269.13 6.95 o -7 3 1 279.49 294.80 9.08 o -6 3 1 494.67 498.74 8.93 o -5 3 1 1547.43 1631.22 11.55 o -4 3 1 2223.11 2381.65 14.38 o -3 3 1 48.94 54.20 1.78 o -2 3 1 3062.67 3051.73 21.90 o -1 3 1 3916.21 3913.57 18.53 o 0 3 1 1344.34 1383.55 11.19 o 1 3 1 1653.54 1662.51 13.03 o 2 3 1 3237.84 3221.03 19.88 o 3 3 1 1160.49 1178.08 18.36 o 4 3 1 219.47 238.99 4.51 o 5 3 1 1379.37 1462.21 11.62 o 6 3 1 868.11 899.69 21.17 o 7 3 1 3.36 7.29 0.84 o -5 4 1 66.02 61.93 2.47 o -4 4 1 181.41 191.07 4.20 o -3 4 1 503.47 545.04 7.67 o -2 4 1 287.32 296.06 11.13 o -1 4 1 56.14 58.64 3.71 o 0 4 1 1464.97 1499.80 16.78 o 1 4 1 305.79 317.79 7.81 o 2 4 1 11.22 18.39 3.28 o 3 4 1 1503.88 1538.03 14.44 o 4 4 1 688.82 700.33 7.77 o 5 4 1 30.20 33.87 1.85 o -9 0 2 756.37 771.35 12.52 o -8 0 2 1.91 3.78 2.24 o -7 0 2 915.93 928.74 13.21 o -6 0 2 4914.90 4626.44 28.27 o -5 0 2 144.33 149.88 4.27 o -4 0 2 2935.16 3065.49 24.64 o -3 0 2 7955.07 7469.69 196.01 o -2 0 2 10031.31 9077.86 638.22 o -1 0 2 3356.16 3150.75 151.44 o 0 0 2 4019.59 3942.36 12.01 o 1 0 2 8798.27 7983.35 24.95 o 2 0 2 174.36 195.04 6.03 o 3 0 2 6553.94 6206.47 121.74 o 4 0 2 747.34 567.85 14.32 o 5 0 2 473.59 459.30 8.07 o 6 0 2 1492.47 1462.07 31.55 o 7 0 2 2377.94 2379.10 36.50 o 8 0 2 689.16 692.91 10.10 o 9 0 2 15.38 16.68 1.85 o -9 1 2 132.54 134.45 2.77 o -8 1 2 1103.28 1150.56 11.49 o -7 1 2 1899.38 1920.41 19.40 o -6 1 2 8.31 16.48 4.03 o -5 1 2 1365.09 1338.90 25.71 o -4 1 2 1739.13 1636.38 13.78 o -3 1 2 10.40 20.66 1.21 o -2 1 2 1943.81 1975.95 10.40 o -1 1 2 1132.33 1001.49 16.37 o 0 1 2 5526.74 5407.12 87.48 o 1 1 2 11754.56 11425.56 101.66 o 2 1 2 7030.71 6700.44 20.82 o 3 1 2 2907.15 2889.88 11.82 o 4 1 2 7.41 10.14 1.45 o 5 1 2 1397.26 1417.82 35.82 o 6 1 2 1540.58 1440.77 17.01 o 7 1 2 2.71 9.61 2.11 o 8 1 2 384.87 405.20 6.33 o 9 1 2 623.25 600.63 6.33 o -8 2 2 37.15 37.55 2.39 o -7 2 2 14.82 15.62 1.83 o -6 2 2 609.60 631.66 12.44 o -5 2 2 74.13 76.01 2.74 o -4 2 2 926.94 996.27 10.05 o -3 2 2 562.52 562.71 6.91 o -2 2 2 1525.05 1569.36 28.72 o -1 2 2 0.88 3.52 0.80 o 0 2 2 1712.19 1804.39 15.63 o 1 2 2 21.20 17.81 1.89 o 2 2 2 21.34 26.23 1.74 o 3 2 2 683.08 727.44 10.45 o 4 2 2 561.89 522.46 9.71 o 5 2 2 114.23 112.23 2.75 o 6 2 2 6.16 8.13 1.72 o 7 2 2 1353.90 1373.94 15.62 o 8 2 2 72.17 86.48 4.03 o -7 3 2 18.89 25.47 1.54 o -6 3 2 9.69 11.77 1.93 o -5 3 2 5.71 20.91 2.15 o -4 3 2 0.63 14.20 1.66 o -3 3 2 29.21 31.47 1.44 o -2 3 2 7.60 18.49 1.36 o -1 3 2 0.42 15.09 2.43 o 0 3 2 7.64 9.42 0.98 o 1 3 2 8.65 10.54 1.06 o 2 3 2 0.94 18.85 4.29 o 3 3 2 127.41 131.47 3.06 o 4 3 2 567.15 589.33 6.93 o 5 3 2 79.90 84.24 2.70 o 6 3 2 13.21 14.02 1.33 o 7 3 2 52.56 56.75 2.11 o -5 4 2 188.39 177.34 3.97 o -4 4 2 23.17 25.16 1.78 o -3 4 2 517.06 526.10 7.49 o -2 4 2 324.35 337.91 14.99 o -1 4 2 162.20 170.35 4.74 o 0 4 2 774.65 764.80 9.57 o 1 4 2 300.15 299.94 9.33 o 2 4 2 186.82 183.15 5.83 o 3 4 2 388.72 396.31 8.51 o 4 4 2 466.34 475.21 6.31 o 5 4 2 74.73 70.75 2.45 o -9 1 3 18.01 21.35 1.66 o -8 1 3 545.22 564.97 8.06 o -7 1 3 2.14 7.60 2.24 o -6 1 3 20.58 30.52 4.05 o -5 1 3 890.70 886.79 16.47 o -4 1 3 741.86 734.44 20.40 o -3 1 3 71.93 80.81 1.87 o -2 1 3 3108.44 3109.14 16.33 o -1 1 3 4596.94 4345.46 16.80 o 0 1 3 838.55 825.87 6.82 o 1 1 3 5969.06 6061.49 25.15 o 2 1 3 2572.64 2463.48 19.09 o 3 1 3 2552.70 2437.59 10.30 o 4 1 3 61.94 64.96 3.60 o 5 1 3 1156.27 1048.58 27.16 o 6 1 3 1250.70 1187.45 9.71 o 7 1 3 378.75 338.53 8.34 o 8 1 3 136.06 137.16 3.13 o 9 1 3 390.92 387.21 7.49 o -8 2 3 5.15 9.55 1.74 o -7 2 3 680.70 733.61 8.15 o -6 2 3 2061.16 1974.70 21.52 o -5 2 3 481.71 490.03 5.49 o -4 2 3 185.96 168.31 3.23 o -3 2 3 5952.06 5976.90 25.05 o -2 2 3 3493.04 3526.36 46.70 o -1 2 3 15.65 15.37 2.72 o 0 2 3 7114.95 7235.25 53.62 o 1 2 3 3136.22 3135.17 17.87 o 2 2 3 700.72 711.45 8.24 o 3 2 3 1827.77 1774.99 13.48 o 4 2 3 3544.82 3404.60 38.40 o 5 2 3 817.60 797.78 9.06 o 6 2 3 111.39 124.02 4.36 o 7 2 3 2553.38 2649.87 36.17 o 8 2 3 534.09 555.98 7.28 o -7 3 3 686.26 643.15 27.08 o -6 3 3 27.85 34.15 2.16 o -5 3 3 1953.46 2060.91 12.84 o -4 3 3 1961.40 2020.14 12.13 o -3 3 3 572.22 609.02 6.12 o -2 3 3 2208.29 2239.56 14.20 o -1 3 3 2436.24 2351.85 13.14 o 0 3 3 1969.72 1994.64 14.40 o 1 3 3 517.22 532.90 5.78 o 2 3 3 3639.29 3600.08 19.33 o 3 3 3 2223.84 2254.20 24.73 o 4 3 3 2.07 4.42 1.25 o 5 3 3 1672.96 1691.60 11.12 o 6 3 3 1758.52 1733.84 14.74 o 7 3 3 56.70 58.16 2.05 o -5 4 3 52.73 58.65 2.35 o -4 4 3 193.62 184.69 4.04 o -3 4 3 706.77 727.04 8.67 o -2 4 3 562.75 576.95 10.16 o -1 4 3 76.97 73.08 2.68 o 0 4 3 799.16 832.98 9.34 o 1 4 3 1607.66 1581.97 11.11 o 2 4 3 442.39 455.64 8.64 o 3 4 3 407.89 414.25 6.51 o 4 4 3 981.15 998.11 10.90 o 5 4 3 208.98 207.98 7.66 o -9 0 4 1187.56 1224.64 15.81 o -8 0 4 145.67 147.91 7.26 o -7 0 4 93.05 101.00 6.77 o -6 0 4 11776.93 11358.69 71.61 o -5 0 4 4974.02 4958.05 34.65 o -4 0 4 44.56 50.65 2.33 o -3 0 4 8804.76 7387.50 33.96 o -2 0 4 11367.52 10331.66 481.16 o -1 0 4 22.93 36.44 1.76 o 0 0 4 44.18 50.02 3.32 o 2 0 4 5270.56 4967.99 29.63 o 3 0 4 3346.17 3263.56 27.07 o 4 0 4 9163.25 9336.73 61.33 o 5 0 4 5324.29 5159.74 51.03 o 6 0 4 326.98 325.45 8.98 o 7 0 4 1957.00 1878.02 41.62 o 8 0 4 895.58 955.95 17.81 o 9 0 4 368.33 371.18 8.12 o -9 1 4 7.63 9.52 2.01 o -8 1 4 1071.46 1100.75 12.25 o -7 1 4 632.40 616.01 10.80 o -6 1 4 296.43 289.11 4.39 o -5 1 4 3253.84 3289.75 74.39 o -4 1 4 7720.58 7908.71 96.79 o -3 1 4 242.29 200.62 3.12 o -2 1 4 2177.23 2195.38 13.07 o -1 1 4 12518.83 11849.72 31.85 o 0 1 4 20654.99 16915.90 1199.11 o 1 1 4 76.27 85.48 1.84 o 2 1 4 2778.46 2701.10 10.98 o 3 1 4 7536.03 7102.82 29.59 o 4 1 4 176.06 155.77 8.04 o 5 1 4 458.22 419.80 11.30 o 6 1 4 2405.44 2266.75 21.25 o 7 1 4 805.09 761.31 9.48 o 8 1 4 62.01 64.45 2.56 o -8 2 4 12.65 19.90 1.94 o -7 2 4 149.38 151.66 3.83 o -6 2 4 493.20 500.98 7.33 o -5 2 4 555.66 550.51 9.64 o -4 2 4 31.71 38.83 1.48 o -3 2 4 541.59 569.81 8.20 o -2 2 4 333.23 353.48 6.51 o -1 2 4 55.08 58.02 3.03 o 0 2 4 837.03 900.37 8.77 o 1 2 4 3453.43 3744.43 22.41 o 2 2 4 69.50 62.32 2.56 o 3 2 4 269.02 273.67 7.12 o 4 2 4 397.76 396.80 4.91 o 5 2 4 773.96 770.09 9.35 o 6 2 4 206.02 191.22 4.87 o 7 2 4 73.33 78.69 4.54 o 8 2 4 135.95 144.91 4.26 o -7 3 4 70.27 75.39 3.84 o -6 3 4 2.35 7.36 1.32 o -5 3 4 73.28 89.19 2.87 o -4 3 4 87.32 104.82 3.84 o -3 3 4 78.57 87.38 2.50 o -2 3 4 102.90 105.28 2.26 o -1 3 4 246.80 253.50 2.93 o 0 3 4 0.61 4.90 1.07 o 1 3 4 18.54 24.17 1.51 o 2 3 4 164.95 179.54 3.34 o 3 3 4 903.86 898.40 9.61 o 4 3 4 178.95 191.20 4.50 o 5 3 4 3.18 6.74 1.48 o 6 3 4 92.51 95.28 3.05 o 7 3 4 26.66 28.92 1.31 o -5 4 4 185.25 172.66 3.51 o -4 4 4 0.70 2.78 0.82 o -3 4 4 1102.48 1130.49 10.48 o -2 4 4 1232.83 1251.06 10.17 o -1 4 4 247.29 246.47 4.61 o 0 4 4 487.84 493.96 6.47 o 1 4 4 1191.94 1175.00 9.61 o 2 4 4 164.01 169.36 4.47 o 3 4 4 88.62 92.20 2.58 o 4 4 4 1091.63 1062.66 13.97 o 5 4 4 171.91 163.01 4.32 o -9 1 5 43.63 51.66 2.28 o -8 1 5 410.32 425.48 7.66 o -7 1 5 1078.05 1063.39 14.44 o -6 1 5 46.75 46.74 2.21 o -5 1 5 174.12 173.72 5.29 o -4 1 5 1459.52 1465.07 22.84 o -3 1 5 3479.29 3734.89 54.21 o -2 1 5 55.19 50.92 2.95 o -1 1 5 958.15 933.84 32.71 o 0 1 5 15035.03 14254.03 184.80 o 1 1 5 56.77 43.73 1.49 o 2 1 5 129.26 134.65 10.42 o 3 1 5 1238.49 1124.99 12.73 o 4 1 5 648.13 605.49 9.89 o 5 1 5 2.25 8.38 2.35 o 6 1 5 171.64 172.53 4.81 o 7 1 5 271.92 254.33 5.48 o 8 1 5 0.60 1.69 0.96 o -8 2 5 956.91 1020.78 20.66 o -7 2 5 23.33 27.46 1.85 o -6 2 5 1826.66 1776.86 13.06 o -5 2 5 3133.57 3045.82 31.31 o -4 2 5 370.81 374.11 4.16 o -3 2 5 479.18 438.70 18.65 o -2 2 5 7296.56 7451.82 33.06 o -1 2 5 1753.10 1783.96 17.33 o 0 2 5 40.13 31.46 1.51 o 1 2 5 5155.30 5191.82 18.57 o 2 2 5 1930.24 1837.33 13.54 o 3 2 5 31.07 37.81 2.20 o 4 2 5 1591.75 1500.68 10.32 o 5 2 5 2073.81 2016.64 14.63 o 6 2 5 192.33 210.93 4.23 o 7 2 5 352.42 350.45 9.59 o 8 2 5 660.00 635.34 7.23 o -7 3 5 1065.03 1101.23 36.01 o -6 3 5 1106.38 1147.21 10.96 o -5 3 5 526.09 564.14 6.69 o -4 3 5 2190.38 2273.97 12.65 o -3 3 5 2088.95 2169.35 12.10 o -2 3 5 8.91 13.89 1.11 o -1 3 5 2940.00 2876.62 17.90 o 0 3 5 3035.52 3015.42 17.98 o 1 3 5 84.00 88.18 2.32 o 2 3 5 398.57 393.29 4.37 o 3 3 5 4415.02 4323.71 34.62 o 4 3 5 580.76 567.51 7.37 o 5 3 5 84.61 98.80 3.29 o 6 3 5 933.10 945.95 12.89 o 7 3 5 610.33 542.13 5.81 o -5 4 5 449.21 401.22 6.20 o -4 4 5 34.15 32.75 1.53 o -3 4 5 1126.41 1153.31 10.67 o -2 4 5 1542.21 1582.27 11.25 o -1 4 5 228.41 232.89 4.01 o 0 4 5 36.34 37.32 2.03 o 1 4 5 1010.22 1008.38 10.60 o 2 4 5 545.03 531.26 7.69 o 3 4 5 59.86 61.88 2.42 o 4 4 5 530.49 486.51 18.63 o 5 4 5 554.91 469.26 7.83 o -9 0 6 895.41 953.75 13.65 o -8 0 6 1848.60 1867.22 17.56 o -7 0 6 131.30 134.98 7.51 o -6 0 6 23.35 23.39 2.67 o -5 0 6 4706.51 4591.49 34.28 o -4 0 6 710.45 686.15 46.37 o -3 0 6 4755.79 5177.31 139.29 o -2 0 6 2977.86 2994.99 10.97 o -1 0 6 1440.69 1511.26 14.01 o 0 0 6 2097.77 2178.91 13.63 o 1 0 6 10818.56 10127.00 39.67 o 2 0 6 5001.18 4684.06 31.80 o 3 0 6 1046.59 1137.60 18.80 o 4 0 6 4331.42 4239.01 42.46 o 5 0 6 1904.45 1804.86 39.07 o 6 0 6 632.64 634.45 16.97 o 7 0 6 902.66 875.28 19.19 o 8 0 6 1306.41 1236.69 18.45 o 9 0 6 378.74 378.25 7.34 o -9 1 6 6.84 12.66 5.60 o -8 1 6 533.39 531.23 8.61 o -7 1 6 610.80 622.59 7.64 o -6 1 6 2094.86 2028.54 11.71 o -5 1 6 630.23 644.55 10.19 o -4 1 6 3528.89 3508.44 57.46 o -3 1 6 6770.42 7037.77 115.69 o -2 1 6 105.31 101.05 3.43 o -1 1 6 1251.19 1265.36 23.87 o 0 1 6 1629.54 1561.84 9.29 o 1 1 6 1067.81 1104.34 8.10 o 2 1 6 1717.31 1639.30 49.76 o 3 1 6 4548.72 4237.56 24.82 o 4 1 6 517.35 453.96 9.65 o 5 1 6 149.80 149.70 3.75 o 6 1 6 1353.00 1318.67 12.98 o 7 1 6 1503.45 1450.20 11.12 o 8 1 6 0.62 3.18 1.16 o -8 2 6 308.33 322.18 4.45 o -7 2 6 0.00 0.91 0.97 o -6 2 6 222.80 225.81 4.76 o -5 2 6 199.79 202.14 3.31 o -4 2 6 87.88 99.55 2.24 o -3 2 6 1069.52 1129.49 67.51 o -2 2 6 994.75 1073.54 30.36 o -1 2 6 218.90 242.83 7.21 o 0 2 6 631.52 761.65 11.85 o 1 2 6 3699.60 3933.61 17.11 o 2 2 6 1085.31 1093.81 8.82 o 3 2 6 2.97 8.47 1.35 o 4 2 6 12.22 15.33 1.14 o 5 2 6 92.75 100.38 3.83 o 6 2 6 2.20 6.12 1.33 o 7 2 6 16.37 20.86 1.43 o 8 2 6 201.78 204.33 3.92 o -7 3 6 4.44 13.10 1.81 o -6 3 6 16.16 22.03 1.86 o -5 3 6 1.49 2.71 1.03 o -4 3 6 4.25 13.54 1.36 o -3 3 6 246.23 263.11 4.35 o -2 3 6 78.11 82.37 2.31 o -1 3 6 137.93 141.24 2.74 o 0 3 6 162.62 167.53 3.14 o 1 3 6 34.62 34.67 1.59 o 2 3 6 67.60 78.02 2.89 o 3 3 6 151.70 169.41 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