#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/47/2214791.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_2214791_Fobs loop_ _publ_author_name 'Narayana, B.' 'Siddaraju, B. P.' 'Raju, C. R.' 'Yathirajan, H. S.' 'Bolte, Michael' _publ_section_title ; 2-Bromo-5-methoxy-N'-[(E)-(4-nitrophenyl)methylene]benzohydrazide ; _journal_coeditor_code LH2458 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3522 _journal_volume 63 _journal_year 2007 _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 97.882 _cell_angle_gamma 90.000 _cell_length_a 7.2604 _cell_length_b 21.8931 _cell_length_c 9.5795 _exptl_crystal_F_000 760.00 _reflns_d_resolution_high 0.8200 _[local]_cod_data_source_file lh2458Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' yat98 in P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 355.90 _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 2 0 0 2434.09 2485.71 64.32 o 3 0 0 2440.81 2468.86 32.48 o 4 0 0 20.22 30.68 16.63 o 5 0 0 1255.17 1226.45 55.51 o 6 0 0 3573.01 3822.09 104.91 o 7 0 0 217.62 220.72 21.66 o 8 0 0 237.90 228.12 19.16 o 2 1 0 12245.05 12279.86 186.30 o 3 1 0 204.80 215.53 14.41 o 4 1 0 4860.97 5442.36 152.99 o 5 1 0 473.01 469.59 18.80 o 6 1 0 86.92 118.61 18.21 o 7 1 0 437.35 479.50 30.13 o 8 1 0 3.94 -0.94 16.35 o 2 2 0 29541.63 31257.22 703.06 o 3 2 0 4479.80 4673.06 87.88 o 4 2 0 312.79 291.06 15.02 o 5 2 0 19.93 3.11 13.67 o 6 2 0 87.74 117.35 12.18 o 7 2 0 12.53 35.02 12.06 o 8 2 0 474.77 425.03 19.29 o 1 3 0 4489.59 4039.91 164.61 o 2 3 0 30672.55 31002.49 675.31 o 3 3 0 3385.31 3476.52 70.16 o 4 3 0 7288.18 7679.89 110.54 o 5 3 0 1781.56 1829.75 31.98 o 6 3 0 822.08 902.09 33.82 o 7 3 0 958.13 984.05 34.21 o 8 3 0 99.55 110.50 17.48 o 0 4 0 17652.04 15225.37 178.44 o 1 4 0 409.54 361.54 15.88 o 2 4 0 455.51 410.55 13.94 o 3 4 0 14330.75 14447.00 176.29 o 4 4 0 5741.32 6204.69 97.61 o 5 4 0 183.89 197.87 16.25 o 6 4 0 1130.31 1215.57 42.52 o 7 4 0 245.10 256.89 17.92 o 8 4 0 181.75 215.30 17.90 o 1 5 0 407.38 400.13 20.54 o 2 5 0 1335.82 1244.89 25.41 o 3 5 0 9.44 8.50 12.00 o 4 5 0 1313.19 1336.34 21.05 o 5 5 0 4.62 12.99 12.72 o 6 5 0 768.20 814.05 33.54 o 7 5 0 17.64 37.69 15.60 o 8 5 0 90.21 106.04 15.95 o 0 6 0 11352.53 10058.65 163.08 o 1 6 0 4786.08 4408.71 419.70 o 2 6 0 838.98 758.70 34.67 o 3 6 0 3734.14 3573.44 55.87 o 4 6 0 24.39 28.01 12.69 o 5 6 0 4252.87 4449.89 61.89 o 6 6 0 2279.41 2269.45 69.78 o 7 6 0 607.69 612.75 28.61 o 8 6 0 438.81 433.30 17.57 o 1 7 0 8852.35 7834.78 420.73 o 2 7 0 5457.68 5192.14 239.50 o 3 7 0 1194.84 1113.68 24.02 o 4 7 0 2419.32 2405.10 44.16 o 5 7 0 4192.50 4224.80 74.42 o 6 7 0 111.60 122.69 18.04 o 7 7 0 622.47 668.37 24.24 o 8 7 0 424.40 393.15 18.07 o 0 8 0 1885.48 1749.54 62.92 o 1 8 0 6.60 -14.61 20.01 o 2 8 0 927.91 1023.10 64.96 o 3 8 0 9.33 13.60 13.80 o 4 8 0 66.68 59.39 13.61 o 5 8 0 746.06 780.66 23.77 o 6 8 0 375.13 368.39 16.10 o 7 8 0 1.00 4.01 15.56 o 8 8 0 97.76 103.76 19.01 o 1 9 0 1322.51 1118.22 31.81 o 2 9 0 123.45 81.56 16.16 o 3 9 0 25.51 54.77 15.69 o 4 9 0 624.85 544.24 21.84 o 5 9 0 670.96 662.46 16.92 o 6 9 0 649.91 654.54 25.39 o 7 9 0 1039.54 1014.53 50.84 o 8 9 0 99.85 117.21 17.37 o 0 10 0 7663.98 7211.13 254.91 o 1 10 0 2769.94 2804.66 86.06 o 2 10 0 2021.42 1939.62 52.61 o 3 10 0 5884.13 5814.50 237.66 o 4 10 0 178.57 200.89 18.71 o 5 10 0 1504.08 1467.98 53.82 o 6 10 0 1055.52 1037.62 30.37 o 7 10 0 652.28 610.91 19.92 o 8 10 0 421.29 416.19 20.20 o 1 11 0 2324.58 2190.70 40.32 o 2 11 0 1215.38 1132.92 25.36 o 3 11 0 45.85 39.63 16.36 o 4 11 0 1323.61 1306.81 21.30 o 5 11 0 2220.21 2247.00 92.66 o 6 11 0 43.43 37.82 18.33 o 7 11 0 312.19 305.63 15.82 o 0 12 0 564.96 603.70 34.78 o 1 12 0 83.81 93.15 19.25 o 2 12 0 307.61 290.93 20.21 o 3 12 0 1902.96 2013.91 27.23 o 4 12 0 435.04 427.83 20.58 o 5 12 0 70.02 94.19 15.99 o 6 12 0 231.27 244.05 19.36 o 7 12 0 38.50 30.33 19.00 o 1 13 0 3253.05 2949.91 103.09 o 2 13 0 3449.18 3376.56 54.64 o 3 13 0 157.40 141.30 16.55 o 4 13 0 1069.99 1040.12 31.42 o 5 13 0 1153.02 1140.89 63.61 o 6 13 0 215.35 250.68 19.34 o 7 13 0 1047.79 958.98 43.85 o 0 14 0 1923.52 2082.00 161.25 o 1 14 0 218.10 234.76 17.98 o 2 14 0 1116.23 1067.26 46.22 o 3 14 0 4309.17 4412.63 100.13 o 4 14 0 483.49 525.65 19.19 o 5 14 0 28.11 35.46 18.88 o 6 14 0 150.18 135.08 18.10 o 7 14 0 1.49 73.94 23.92 o 1 15 0 1.07 10.81 16.43 o 2 15 0 0.09 42.91 20.51 o 3 15 0 22.45 30.72 16.54 o 4 15 0 8.53 14.81 17.03 o 5 15 0 281.34 302.62 23.41 o 6 15 0 69.74 109.67 18.59 o 7 15 0 12.97 74.21 24.52 o 0 16 0 6233.60 6634.95 213.33 o 1 16 0 12.47 17.08 21.54 o 2 16 0 136.38 151.20 18.01 o 3 16 0 306.72 284.84 17.50 o 4 16 0 10.34 44.86 22.72 o 5 16 0 856.38 854.68 30.16 o 6 16 0 1568.86 1533.50 34.28 o 1 17 0 1498.77 1640.67 29.87 o 2 17 0 4208.25 4273.37 89.88 o 3 17 0 2.80 18.95 19.80 o 4 17 0 1574.19 1623.85 57.87 o 5 17 0 452.86 500.81 22.18 o 6 17 0 14.48 -18.64 18.64 o 0 18 0 4345.32 4837.74 163.03 o 1 18 0 394.73 420.47 25.40 o 2 18 0 464.08 448.08 20.50 o 3 18 0 70.50 57.31 22.89 o 4 18 0 170.01 146.91 29.28 o 5 18 0 486.12 450.04 31.31 o 6 18 0 161.11 183.96 19.68 o 1 19 0 349.54 414.48 25.50 o 2 19 0 1380.52 1441.05 43.44 o 3 19 0 151.58 161.38 18.72 o 4 19 0 491.24 485.79 30.49 o 5 19 0 320.18 324.25 20.26 o 6 19 0 28.37 36.62 20.84 o 0 20 0 2200.39 2340.96 59.31 o 1 20 0 942.70 992.40 34.04 o 2 20 0 3051.31 3228.44 40.48 o 3 20 0 1035.57 1043.13 20.61 o 4 20 0 158.54 190.42 29.81 o 5 20 0 183.56 192.87 19.02 o 1 21 0 1399.44 1532.05 30.29 o 2 21 0 1986.44 2278.18 39.33 o 3 21 0 696.78 771.83 22.48 o 4 21 0 374.05 366.80 20.27 o 5 21 0 27.91 35.83 17.39 o 0 22 0 298.44 319.38 37.79 o 1 22 0 256.49 308.53 26.04 o 2 22 0 31.49 97.71 27.62 o 3 22 0 271.12 224.84 23.84 o 4 22 0 1.00 28.63 18.53 o 1 23 0 1116.03 1278.71 34.01 o 2 23 0 1099.21 1156.79 33.97 o 3 23 0 328.66 310.88 40.33 o 4 23 0 1162.33 1160.56 25.10 o 0 24 0 1697.89 1938.48 62.34 o 1 24 0 62.18 55.47 26.15 o 2 24 0 203.21 228.81 33.17 o 3 24 0 810.27 922.03 49.64 o 1 25 0 100.68 160.24 30.65 o 2 25 0 0.01 7.64 37.63 o 0 26 0 79.15 77.63 41.70 o 1 26 0 213.89 290.67 78.26 o -8 1 1 571.14 597.28 17.34 o -7 1 1 1.79 41.33 13.44 o -6 1 1 1169.38 1168.21 30.52 o -5 1 1 2580.96 2574.46 47.29 o -4 1 1 1.85 0.21 15.06 o -3 1 1 2997.03 3051.04 61.93 o -2 1 1 4467.23 4201.91 39.83 o 1 1 1 2418.83 2411.52 37.35 o 2 1 1 5701.53 6243.32 79.08 o 3 1 1 6545.67 6817.40 178.18 o 4 1 1 2168.12 2466.93 58.76 o 5 1 1 95.19 110.06 17.48 o 6 1 1 2015.62 2150.27 74.64 o 7 1 1 461.65 421.99 36.67 o 8 1 1 11.88 26.41 16.49 o -8 2 1 51.50 70.74 14.03 o -7 2 1 2055.11 2108.85 81.32 o -6 2 1 1637.71 1729.15 69.98 o -5 2 1 113.84 130.54 13.41 o -4 2 1 11500.83 11842.32 207.23 o -3 2 1 3536.16 3637.02 65.99 o -2 2 1 419.19 448.04 18.52 o -1 2 1 1845.85 1611.53 44.11 o 1 2 1 40.66 51.51 12.77 o 2 2 1 500.87 588.58 14.72 o 3 2 1 73.38 110.57 12.75 o 4 2 1 2467.61 2637.97 55.30 o 5 2 1 6173.05 6753.95 111.99 o 6 2 1 31.86 32.45 14.71 o 7 2 1 520.25 562.82 42.26 o 8 2 1 867.77 835.21 29.50 o -8 3 1 223.04 200.27 15.88 o -7 3 1 44.46 65.20 14.42 o -6 3 1 388.14 397.59 15.30 o -5 3 1 532.98 566.31 18.68 o -4 3 1 294.40 339.73 17.39 o -3 3 1 129.98 178.19 14.40 o -2 3 1 5960.26 5925.53 88.57 o -1 3 1 1013.91 884.93 37.94 o 0 3 1 9676.17 8182.34 167.05 o 1 3 1 758.35 766.59 19.65 o 2 3 1 3654.93 3754.93 79.18 o 3 3 1 5003.65 5464.46 86.00 o 4 3 1 1198.33 1299.95 45.59 o 5 3 1 58.87 81.03 11.43 o 6 3 1 107.00 129.15 17.60 o 7 3 1 71.35 89.49 14.29 o 8 3 1 19.75 16.26 17.67 o -8 4 1 38.14 47.14 14.75 o -7 4 1 101.42 93.39 15.67 o -6 4 1 90.53 91.40 14.34 o -5 4 1 384.43 370.71 12.76 o -4 4 1 93.85 81.39 13.67 o -3 4 1 1471.95 1364.64 20.92 o -2 4 1 3101.01 3072.98 30.29 o -1 4 1 75.16 83.79 17.58 o 0 4 1 2748.17 2472.52 102.27 o 1 4 1 13473.94 13176.24 132.06 o 2 4 1 621.11 630.04 15.98 o 3 4 1 2180.07 2289.56 49.41 o 4 4 1 421.40 545.41 16.16 o 5 4 1 73.86 52.39 15.40 o 6 4 1 328.60 307.12 20.44 o 7 4 1 229.07 227.73 30.55 o 8 4 1 500.80 454.54 16.01 o -8 5 1 2301.70 2227.47 48.40 o -7 5 1 420.15 424.52 14.47 o -6 5 1 2980.19 3080.34 74.70 o -5 5 1 4350.25 4505.45 98.59 o -4 5 1 6.38 18.61 14.31 o -3 5 1 2855.94 2811.53 82.92 o -2 5 1 8733.56 8437.76 281.59 o -1 5 1 139.76 122.50 19.07 o 0 5 1 12725.02 11997.41 413.14 o 1 5 1 16053.09 14850.53 217.02 o 2 5 1 1.35 -4.58 13.58 o 3 5 1 5273.22 5356.22 82.88 o 4 5 1 88.35 119.68 13.86 o 5 5 1 174.81 195.07 13.46 o 6 5 1 1662.74 1691.47 45.88 o 7 5 1 661.64 620.77 25.46 o 8 5 1 177.98 197.51 16.35 o -8 6 1 4.09 16.57 16.35 o -7 6 1 377.44 404.50 20.25 o -6 6 1 390.61 416.90 15.50 o -5 6 1 12.01 10.78 13.37 o -4 6 1 6167.39 6450.10 116.21 o -3 6 1 4390.16 4404.57 56.54 o -2 6 1 593.50 567.54 17.20 o -1 6 1 854.71 771.50 33.63 o 0 6 1 3834.25 3358.82 81.95 o 1 6 1 10132.16 9143.02 85.52 o 2 6 1 5653.46 5795.49 49.92 o 3 6 1 1096.97 1108.67 29.88 o 4 6 1 1472.12 1527.88 48.46 o 5 6 1 1094.22 1149.06 27.21 o 6 6 1 955.64 974.18 64.97 o 7 6 1 207.07 235.78 19.05 o 8 6 1 166.67 165.45 19.65 o -8 7 1 104.27 109.87 16.79 o -7 7 1 108.65 100.49 13.17 o -6 7 1 248.68 273.52 17.10 o -5 7 1 77.11 84.11 14.04 o -4 7 1 1531.09 1580.61 35.34 o -3 7 1 420.96 415.43 17.16 o -2 7 1 1149.89 1173.24 22.89 o -1 7 1 0.79 27.00 15.23 o 0 7 1 3479.48 3217.25 41.29 o 1 7 1 676.40 646.98 25.87 o 2 7 1 391.51 376.09 19.75 o 3 7 1 1220.64 1210.06 36.76 o 4 7 1 316.43 315.62 14.83 o 5 7 1 266.00 284.56 14.19 o 6 7 1 212.02 209.32 18.99 o 7 7 1 291.21 302.95 19.81 o 8 7 1 119.63 94.44 16.24 o -8 8 1 5.09 -5.56 14.67 o -7 8 1 166.41 165.96 13.14 o -6 8 1 2631.05 2785.98 59.46 o -5 8 1 459.46 452.09 17.95 o -4 8 1 3922.91 4055.17 64.51 o -3 8 1 1279.48 1139.73 21.57 o -2 8 1 14220.11 14883.65 270.04 o -1 8 1 5964.29 5548.39 146.39 o 0 8 1 7523.17 6816.44 218.53 o 1 8 1 906.68 745.54 26.79 o 2 8 1 1583.66 1391.91 46.20 o 3 8 1 1879.11 2014.06 46.57 o 4 8 1 5938.75 6013.90 120.54 o 5 8 1 3370.66 3429.69 112.24 o 6 8 1 78.92 107.68 15.44 o 7 8 1 457.19 509.68 36.30 o 8 8 1 34.33 8.68 16.97 o -8 9 1 1074.72 1063.36 27.17 o -7 9 1 185.01 211.83 15.85 o -6 9 1 222.38 230.59 16.29 o -5 9 1 2441.70 2334.70 53.39 o -4 9 1 274.37 269.98 16.62 o -3 9 1 73.68 102.96 35.06 o -2 9 1 12518.96 12962.66 69.67 o -1 9 1 38.39 29.85 16.65 o 0 9 1 8846.03 7937.64 231.73 o 1 9 1 3540.59 3454.36 104.48 o 2 9 1 121.15 142.95 16.78 o 3 9 1 4322.37 4189.17 45.65 o 4 9 1 341.32 326.45 17.44 o 5 9 1 58.52 69.09 16.14 o 6 9 1 1155.86 1217.28 30.51 o 7 9 1 43.68 61.84 16.66 o 8 9 1 1382.07 1179.78 49.76 o -8 10 1 0.33 -14.15 16.70 o -7 10 1 157.82 144.58 15.04 o -6 10 1 15.62 30.58 13.10 o -5 10 1 18.70 23.16 13.50 o -4 10 1 116.74 89.84 15.05 o -3 10 1 26.00 58.28 16.93 o -2 10 1 170.94 149.87 17.27 o -1 10 1 2579.63 2640.27 225.93 o 0 10 1 3967.99 3917.43 103.29 o 1 10 1 8.07 7.79 23.60 o 2 10 1 195.92 181.92 17.88 o 3 10 1 126.30 126.80 17.22 o 4 10 1 743.11 790.68 19.39 o 5 10 1 181.16 161.90 18.12 o 6 10 1 364.09 356.51 14.89 o 7 10 1 24.61 -7.84 16.55 o -8 11 1 267.98 244.52 27.64 o -7 11 1 50.25 68.42 16.39 o -6 11 1 672.23 705.81 21.17 o -5 11 1 303.97 318.91 21.96 o -4 11 1 29.89 11.23 20.53 o -3 11 1 1798.74 1759.12 27.71 o -2 11 1 7064.67 7196.16 246.01 o -1 11 1 95.12 71.94 20.76 o 0 11 1 9414.11 9602.64 252.16 o 1 11 1 4003.49 4058.64 225.54 o 2 11 1 1071.64 1167.28 23.80 o 3 11 1 3507.62 3650.56 69.80 o 4 11 1 1347.32 1304.24 31.04 o 5 11 1 8.47 13.22 15.51 o 6 11 1 1244.69 1358.27 36.12 o 7 11 1 1301.95 1342.82 92.11 o -7 12 1 791.24 826.87 54.21 o -6 12 1 1475.64 1435.92 66.69 o -5 12 1 266.46 290.03 25.59 o -4 12 1 4761.28 4925.19 179.00 o -3 12 1 5209.74 5086.24 62.91 o -2 12 1 1523.91 1460.69 30.74 o -1 12 1 596.19 494.00 48.26 o 0 12 1 4185.95 4285.80 75.40 o 1 12 1 6323.60 6001.60 81.41 o 2 12 1 5942.95 5911.39 87.09 o 3 12 1 2867.74 2975.35 39.01 o 4 12 1 1412.65 1368.75 68.45 o 5 12 1 2391.21 2515.83 43.82 o 6 12 1 177.77 203.52 16.87 o 7 12 1 1837.99 1851.77 67.85 o -7 13 1 277.91 242.00 18.37 o -6 13 1 3.94 -6.58 20.65 o -5 13 1 336.14 361.09 23.16 o -4 13 1 31.61 39.42 23.39 o -3 13 1 142.58 124.44 20.37 o -2 13 1 732.51 719.96 27.13 o -1 13 1 35.64 61.66 24.89 o 0 13 1 389.50 365.76 34.22 o 1 13 1 1152.34 1155.86 27.31 o 2 13 1 6.26 17.94 20.55 o 3 13 1 702.96 759.88 25.65 o 4 13 1 1.90 3.06 17.87 o 5 13 1 607.58 657.14 41.00 o 6 13 1 36.29 60.05 17.52 o 7 13 1 18.13 26.84 29.61 o -7 14 1 86.45 91.47 19.74 o -6 14 1 42.80 43.74 23.04 o -5 14 1 64.34 89.96 19.45 o -4 14 1 1037.26 1016.79 24.86 o -3 14 1 18.80 20.35 20.23 o -2 14 1 333.65 338.98 22.65 o -1 14 1 4052.94 3930.68 326.32 o 0 14 1 288.01 291.77 26.87 o 1 14 1 11.27 19.87 19.69 o 2 14 1 1920.38 2119.81 42.57 o 3 14 1 94.00 73.05 17.57 o 4 14 1 1200.56 1209.91 36.01 o 5 14 1 2134.13 2287.68 52.09 o 6 14 1 42.55 33.92 20.24 o 7 14 1 6.21 37.79 36.85 o -7 15 1 105.47 131.20 25.12 o -6 15 1 1513.82 1622.39 72.03 o -5 15 1 3222.92 3268.96 129.36 o -4 15 1 66.10 116.25 29.59 o -3 15 1 1349.16 1416.76 33.59 o -2 15 1 3200.71 3221.42 84.99 o -1 15 1 0.76 -17.92 30.52 o 0 15 1 3599.85 3951.38 54.90 o 1 15 1 3023.11 3021.10 87.40 o 2 15 1 0.90 4.53 17.73 o 3 15 1 7401.96 7458.33 209.40 o 4 15 1 852.48 894.51 40.15 o 5 15 1 330.87 359.23 18.72 o 6 15 1 1740.13 1625.44 51.49 o 7 15 1 196.24 221.54 35.56 o -7 16 1 599.13 564.36 40.63 o -6 16 1 368.68 384.82 33.69 o -5 16 1 124.26 178.81 21.88 o -4 16 1 1404.94 1431.63 27.46 o -3 16 1 1348.75 1449.49 30.41 o -2 16 1 81.80 91.79 20.59 o -1 16 1 3025.92 3243.21 51.32 o 0 16 1 1662.09 1760.15 40.43 o 1 16 1 2125.16 1994.78 37.21 o 2 16 1 344.95 366.42 22.55 o 3 16 1 742.70 823.54 38.30 o 4 16 1 958.45 994.35 30.09 o 5 16 1 868.77 890.53 21.06 o 6 16 1 205.73 252.07 25.25 o -6 17 1 137.96 142.19 18.15 o -5 17 1 32.81 40.87 19.48 o -4 17 1 151.40 135.01 21.39 o -3 17 1 371.88 432.71 19.36 o -2 17 1 782.59 826.17 42.40 o 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