#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2216094.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_2216094_Fobs loop_ _publ_author_name 'Sarojini, B. K.' 'Mustafa, K.' 'Narayana, B.' 'Yathirajan, H. S.' 'Bolte, Michael' _publ_section_title ; 2-Bromo-5-methoxybenzohydrazide ; _journal_coeditor_code PV2037 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o4419 _journal_volume 63 _journal_year 2007 _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 5.0150 _cell_length_b 11.4093 _cell_length_c 16.1736 _exptl_crystal_F_000 488.00 _reflns_d_resolution_high 0.7679 _[local]_cod_data_source_file pv2037Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' yat111 in P212121' _shelx_refln_list_code 4 _shelx_f_calc_maximum 152.23 _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 5669.11 5613.12 118.48 o 4 0 0 149.09 117.31 35.17 o 6 0 0 175.67 219.68 41.32 o 1 1 0 516.43 428.28 27.52 o 2 1 0 661.79 581.47 23.93 o 3 1 0 99.35 111.33 16.63 o 4 1 0 4138.45 4328.75 68.78 o 5 1 0 772.97 830.88 29.97 o 6 1 0 240.96 325.72 29.79 o 0 2 0 4217.68 4430.61 96.20 o 1 2 0 54.83 72.26 18.16 o 2 2 0 3746.30 3327.64 53.97 o 3 2 0 1151.34 1192.76 42.83 o 4 2 0 929.23 915.70 25.05 o 5 2 0 701.94 764.82 38.43 o 6 2 0 119.70 120.87 19.90 o 1 3 0 227.82 201.95 12.78 o 2 3 0 4516.38 4619.53 596.36 o 3 3 0 337.22 370.93 24.35 o 4 3 0 2484.13 2274.98 140.04 o 5 3 0 102.12 123.82 13.85 o 6 3 0 583.94 645.74 75.92 o 0 4 0 11313.44 12161.33 146.85 o 1 4 0 2254.30 1982.33 48.83 o 2 4 0 5066.19 4816.40 504.73 o 3 4 0 785.53 691.88 22.21 o 4 4 0 164.89 175.21 13.64 o 5 4 0 284.70 340.63 37.57 o 6 4 0 86.73 86.58 14.16 o 1 5 0 4433.16 4388.48 405.76 o 2 5 0 695.61 647.78 68.59 o 3 5 0 1175.43 1129.91 57.92 o 4 5 0 1718.11 1713.40 28.32 o 5 5 0 58.39 73.76 15.13 o 6 5 0 126.66 198.09 34.83 o 0 6 0 3301.61 3408.39 44.64 o 1 6 0 739.04 714.19 19.40 o 2 6 0 816.36 745.97 38.04 o 3 6 0 1036.53 983.62 74.44 o 4 6 0 1.62 20.11 12.82 o 5 6 0 989.04 1019.47 47.85 o 1 7 0 2290.15 2026.55 114.82 o 2 7 0 509.92 414.44 32.18 o 3 7 0 122.03 130.35 21.11 o 4 7 0 374.92 328.87 17.10 o 5 7 0 14.61 29.89 18.01 o 0 8 0 673.58 621.32 37.11 o 1 8 0 385.54 362.17 11.63 o 2 8 0 202.38 201.78 21.05 o 3 8 0 2282.82 1979.27 353.46 o 4 8 0 18.35 29.67 11.04 o 5 8 0 671.94 695.72 81.30 o 1 9 0 3886.72 3702.75 60.04 o 2 9 0 220.08 199.39 13.50 o 3 9 0 224.04 258.73 43.46 o 4 9 0 169.79 134.31 20.39 o 5 9 0 51.81 56.29 16.83 o 0 10 0 331.49 296.99 28.69 o 1 10 0 44.92 49.78 11.14 o 2 10 0 12.67 12.79 14.44 o 3 10 0 541.50 546.61 62.67 o 4 10 0 252.25 241.23 36.87 o 1 11 0 1030.26 1030.94 18.38 o 2 11 0 183.16 192.61 13.37 o 3 11 0 52.53 56.13 10.83 o 4 11 0 40.66 57.24 13.42 o 0 12 0 29.48 26.23 22.80 o 1 12 0 190.30 209.72 11.70 o 2 12 0 14.27 23.34 10.58 o 3 12 0 1089.88 1000.80 128.47 o 1 13 0 260.50 312.00 18.50 o 2 13 0 53.19 48.60 12.72 o 3 13 0 80.60 62.90 14.54 o 0 14 0 162.52 193.28 28.77 o 1 14 0 141.73 166.89 32.17 o 2 14 0 477.08 450.84 41.94 o 1 0 1 610.97 586.50 28.47 o 2 0 1 8981.58 9475.52 348.90 o 3 0 1 685.88 672.84 24.71 o 4 0 1 2020.88 2205.78 45.54 o 5 0 1 891.95 997.18 32.50 o 6 0 1 413.64 515.91 23.57 o -6 1 1 373.85 407.04 29.01 o -5 1 1 121.21 139.34 19.93 o -4 1 1 279.88 287.87 23.66 o -3 1 1 584.57 621.08 21.47 o -2 1 1 3707.93 3449.56 49.79 o -1 1 1 1220.75 1032.03 94.44 o 1 1 1 1827.60 1801.62 62.74 o 2 1 1 3468.18 3403.68 73.46 o 3 1 1 528.27 547.81 22.61 o 4 1 1 322.89 353.52 21.03 o 5 1 1 143.03 162.23 30.36 o 6 1 1 265.68 275.71 21.59 o -6 2 1 371.28 391.59 72.45 o -5 2 1 644.88 701.79 28.71 o -4 2 1 3465.35 3359.80 69.21 o -3 2 1 1015.38 952.32 28.69 o -2 2 1 1807.20 1583.29 115.97 o -1 2 1 4362.32 3622.02 168.93 o 0 2 1 6283.57 5872.91 276.65 o 1 2 1 4556.44 4595.12 418.64 o 2 2 1 1738.70 1664.40 36.98 o 3 2 1 910.17 906.87 39.76 o 4 2 1 3449.93 3499.97 52.50 o 5 2 1 806.55 902.30 45.56 o 6 2 1 371.02 369.64 19.63 o -6 3 1 93.29 120.45 15.54 o -5 3 1 477.81 487.63 47.84 o -4 3 1 602.12 571.35 51.91 o -3 3 1 270.17 294.70 23.93 o -2 3 1 1142.98 995.96 154.77 o -1 3 1 1933.07 1718.88 41.55 o 0 3 1 19883.05 20534.76 694.69 o 1 3 1 1829.11 1746.08 145.69 o 2 3 1 1154.16 1109.69 55.96 o 3 3 1 166.39 171.03 14.90 o 4 3 1 503.25 519.31 48.79 o 5 3 1 589.11 652.70 20.96 o 6 3 1 80.17 96.60 18.45 o -6 4 1 348.19 409.03 56.44 o -5 4 1 76.75 70.53 16.74 o -4 4 1 1445.81 1399.36 28.00 o -3 4 1 843.39 862.71 32.84 o -2 4 1 997.04 853.51 108.57 o -1 4 1 5998.17 5365.35 196.19 o 0 4 1 1128.40 999.13 19.63 o 1 4 1 6504.61 6370.94 427.64 o 2 4 1 880.98 872.04 66.71 o 3 4 1 861.29 955.00 21.05 o 4 4 1 1493.98 1635.90 173.73 o 5 4 1 44.79 59.75 13.22 o 6 4 1 399.90 481.63 49.13 o -6 5 1 363.25 440.98 64.67 o -5 5 1 511.58 569.10 41.92 o -4 5 1 199.30 218.86 16.09 o -3 5 1 1557.87 1455.80 48.22 o -2 5 1 1779.70 1471.89 101.30 o -1 5 1 333.52 285.68 10.89 o 0 5 1 2000.47 1757.16 51.80 o 1 5 1 429.68 417.44 56.81 o 2 5 1 1878.85 1722.37 191.70 o 3 5 1 1531.73 1643.85 32.15 o 4 5 1 216.23 238.93 15.13 o 5 5 1 579.48 572.78 29.39 o 6 5 1 353.45 418.38 62.99 o -5 6 1 267.36 262.10 27.22 o -4 6 1 369.81 363.28 18.24 o -3 6 1 1034.50 1050.01 108.99 o -2 6 1 2390.85 2283.54 180.90 o -1 6 1 2497.80 2158.49 21.40 o 0 6 1 313.26 297.28 14.48 o 1 6 1 2425.35 2331.73 225.81 o 2 6 1 2517.69 2269.59 176.05 o 3 6 1 1050.33 1001.39 66.76 o 4 6 1 493.98 455.13 26.89 o 5 6 1 278.59 290.81 18.77 o -5 7 1 659.80 724.99 78.06 o -4 7 1 356.16 357.55 26.70 o -3 7 1 880.01 791.45 74.98 o -2 7 1 1080.46 938.80 58.08 o -1 7 1 319.42 268.95 10.40 o 0 7 1 1744.31 1645.07 59.36 o 1 7 1 349.56 334.16 14.86 o 2 7 1 1077.62 928.60 63.74 o 3 7 1 1026.78 901.30 64.30 o 4 7 1 266.68 244.10 11.70 o 5 7 1 631.64 681.32 23.70 o -5 8 1 42.33 43.12 10.40 o -4 8 1 169.47 161.05 25.03 o -3 8 1 639.98 674.84 112.20 o -2 8 1 488.17 413.51 20.71 o -1 8 1 1945.15 1733.85 50.99 o 0 8 1 1534.11 1546.79 66.92 o 1 8 1 1825.54 1790.85 137.56 o 2 8 1 605.99 533.10 32.30 o 3 8 1 688.95 640.37 67.55 o 4 8 1 181.02 153.28 11.35 o 5 8 1 23.50 32.21 24.49 o -5 9 1 459.47 470.10 124.45 o -4 9 1 159.60 188.30 27.05 o -3 9 1 1709.16 1404.20 295.57 o -2 9 1 32.19 36.52 9.42 o -1 9 1 530.80 479.86 13.20 o 0 9 1 83.61 92.83 11.54 o 1 9 1 551.23 519.13 14.93 o 2 9 1 34.97 31.57 11.54 o 3 9 1 1596.83 1356.34 226.68 o 4 9 1 177.71 181.56 20.69 o 5 9 1 494.42 498.55 61.63 o -4 10 1 19.80 25.63 15.75 o -3 10 1 403.57 404.60 49.98 o -2 10 1 705.20 658.48 15.80 o -1 10 1 1497.56 1455.27 66.21 o 0 10 1 668.06 668.18 36.73 o 1 10 1 1548.16 1611.79 31.57 o 2 10 1 608.40 535.01 15.36 o 3 10 1 329.15 301.22 40.36 o 4 10 1 18.38 15.38 10.36 o -4 11 1 80.69 83.95 12.07 o -3 11 1 423.11 398.29 59.63 o -2 11 1 769.32 677.61 17.70 o -1 11 1 203.06 204.00 12.36 o 0 11 1 2.79 4.02 10.90 o 1 11 1 263.76 277.49 13.93 o 2 11 1 802.50 751.72 34.31 o 3 11 1 391.93 345.77 51.39 o 4 11 1 101.89 110.09 18.25 o -3 12 1 76.08 85.24 23.12 o -2 12 1 425.54 425.00 13.89 o -1 12 1 1053.72 1160.64 25.65 o 0 12 1 293.30 305.81 28.91 o 1 12 1 1224.31 1269.93 120.31 o 2 12 1 431.85 417.53 12.35 o 3 12 1 88.61 72.66 20.89 o -3 13 1 272.62 281.40 51.61 o -2 13 1 194.05 202.52 13.15 o -1 13 1 7.32 -16.81 16.81 o 0 13 1 78.42 116.41 17.85 o 1 13 1 1.84 19.19 8.96 o 2 13 1 161.40 152.09 19.86 o 3 13 1 272.49 261.39 25.61 o -2 14 1 187.71 193.07 14.83 o -1 14 1 348.06 384.65 19.78 o 0 14 1 48.09 57.86 19.60 o 1 14 1 397.66 368.54 50.08 o 2 14 1 170.91 177.68 14.53 o 1 0 2 2047.08 2035.51 256.65 o 2 0 2 2186.99 1984.41 33.95 o 3 0 2 1598.45 1689.66 36.29 o 4 0 2 38.00 33.67 17.76 o 5 0 2 0.88 30.24 27.92 o 6 0 2 159.23 146.36 21.22 o -6 1 2 673.91 806.22 29.71 o -5 1 2 1429.09 1535.36 36.36 o -4 1 2 850.85 853.75 24.98 o -3 1 2 2935.70 2862.02 38.80 o -2 1 2 306.72 288.53 14.94 o -1 1 2 5887.22 6133.61 706.66 o 1 1 2 5913.13 6353.18 834.63 o 2 1 2 331.38 383.72 20.02 o 3 1 2 3155.67 3175.89 66.95 o 4 1 2 612.60 603.92 23.30 o 5 1 2 1344.22 1596.87 73.85 o 6 1 2 635.91 747.76 26.13 o -6 2 2 323.95 406.03 24.16 o -5 2 2 232.66 255.59 23.67 o -4 2 2 107.71 124.71 21.89 o -3 2 2 2924.78 2891.51 38.36 o -2 2 2 2036.45 1832.70 115.77 o -1 2 2 20423.29 18498.97 280.14 o 0 2 2 565.82 434.78 22.77 o 1 2 2 21001.61 24032.14 2658.63 o 2 2 2 2365.46 2677.43 156.13 o 3 2 2 3072.06 3125.83 101.62 o 4 2 2 85.66 105.99 12.56 o 5 2 2 295.62 373.66 28.09 o 6 2 2 305.47 329.27 21.31 o -6 3 2 67.76 58.26 32.69 o -5 3 2 716.98 721.15 46.30 o -4 3 2 604.22 564.11 20.25 o -3 3 2 1859.46 1662.39 53.00 o -2 3 2 5187.14 4857.01 417.24 o -1 3 2 385.87 365.93 14.87 o 0 3 2 311.73 222.89 9.47 o 1 3 2 371.23 368.36 23.41 o 2 3 2 4961.39 5696.07 254.16 o 3 3 2 1757.37 1618.13 143.46 o 4 3 2 811.62 944.97 66.98 o 5 3 2 632.07 743.73 89.96 o 6 3 2 43.55 78.71 17.24 o -6 4 2 131.16 142.58 25.69 o -5 4 2 203.13 188.93 34.12 o -4 4 2 866.10 854.28 19.20 o -3 4 2 524.99 496.24 25.11 o -2 4 2 1876.94 1680.72 124.96 o -1 4 2 3554.10 3116.12 41.74 o 0 4 2 570.04 473.42 25.10 o 1 4 2 3596.40 3254.08 201.03 o 2 4 2 1676.53 1939.29 115.77 o 3 4 2 595.08 636.40 24.31 o 4 4 2 793.10 873.51 74.58 o 5 4 2 138.15 124.32 12.79 o 6 4 2 125.29 136.49 18.26 o -6 5 2 151.66 179.03 43.49 o -5 5 2 953.57 954.33 64.23 o -4 5 2 457.54 423.53 17.33 o -3 5 2 1857.22 1591.25 144.27 o -2 5 2 620.57 581.13 54.42 o -1 5 2 777.94 686.81 14.28 o 0 5 2 4825.88 4201.17 247.88 o 1 5 2 552.41 538.27 84.02 o 2 5 2 383.33 406.18 43.33 o 3 5 2 1863.42 2052.13 74.68 o 4 5 2 400.95 426.36 21.00 o 5 5 2 881.93 861.76 36.32 o 6 5 2 172.91 190.70 16.33 o -5 6 2 234.96 254.01 31.93 o -4 6 2 1680.57 1603.35 78.63 o -3 6 2 819.96 753.30 40.01 o -2 6 2 351.24 302.84 16.26 o -1 6 2 2266.05 1988.99 55.79 o 0 6 2 6.52 2.81 9.29 o 1 6 2 2104.68 1953.01 121.11 o 2 6 2 313.24 284.27 34.23 o 3 6 2 781.36 823.45 58.62 o 4 6 2 1715.49 1766.80 32.23 o 5 6 2 195.31 202.10 17.53 o -5 7 2 27.27 26.51 12.21 o -4 7 2 104.40 117.47 12.74 o -3 7 2 873.24 776.61 59.90 o -2 7 2 2375.17 2188.26 69.41 o -1 7 2 2476.57 2417.67 89.20 o 0 7 2 6343.80 6434.14 245.45 o 1 7 2 2610.22 2484.49 34.23 o 2 7 2 2122.49 1994.67 215.14 o 3 7 2 833.84 840.03 88.85 o 4 7 2 90.73 86.31 13.83 o 5 7 2 48.84 63.18 16.80 o -5 8 2 197.22 205.79 25.47 o -4 8 2 358.20 368.07 59.87 o -3 8 2 136.25 127.11 13.71 o -2 8 2 997.62 930.07 50.85 o -1 8 2 410.33 399.58 10.37 o 0 8 2 3.59 11.92 11.96 o 1 8 2 399.23 412.72 30.04 o 2 8 2 1045.21 1033.01 128.11 o 3 8 2 97.99 82.84 11.72 o 4 8 2 369.18 368.27 15.16 o 5 8 2 251.43 267.41 19.84 o -5 9 2 26.80 27.32 11.54 o -4 9 2 22.77 23.04 12.50 o -3 9 2 327.00 325.57 25.85 o -2 9 2 1230.31 1140.78 52.77 o -1 9 2 788.21 730.25 23.75 o 0 9 2 272.61 285.45 18.19 o 1 9 2 694.92 678.90 18.04 o 2 9 2 1315.90 1227.90 61.80 o 3 9 2 267.39 229.99 38.00 o 4 9 2 30.70 11.20 10.70 o 5 9 2 35.68 38.94 13.91 o -4 10 2 795.22 773.83 154.60 o -3 10 2 163.81 157.99 19.17 o -2 10 2 1232.64 1168.38 36.39 o -1 10 2 229.66 230.59 20.98 o 0 10 2 0.65 3.09 9.60 o 1 10 2 201.03 218.46 11.81 o 2 10 2 1256.80 1126.49 52.56 o 3 10 2 198.59 167.44 21.73 o 4 10 2 781.02 705.53 48.65 o -4 11 2 36.87 40.18 15.05 o -3 11 2 94.84 87.74 15.04 o -2 11 2 571.27 534.89 15.21 o -1 11 2 553.34 569.52 18.92 o 0 11 2 1131.36 1133.74 72.96 o 1 11 2 559.10 616.93 14.78 o 2 11 2 629.04 578.64 15.14 o 3 11 2 129.20 116.25 11.11 o 4 11 2 47.69 51.23 13.15 o -3 12 2 275.73 239.61 39.58 o -2 12 2 70.96 85.97 14.86 o -1 12 2 471.15 472.13 42.32 o 0 12 2 45.97 51.48 12.89 o 1 12 2 465.52 471.28 16.58 o 2 12 2 77.79 68.41 15.67 o 3 12 2 241.38 217.78 28.27 o -3 13 2 262.97 247.84 45.40 o -2 13 2 327.61 336.92 43.57 o -1 13 2 70.14 80.05 17.57 o 0 13 2 638.14 695.85 32.99 o 1 13 2 75.76 68.15 15.22 o 2 13 2 226.24 228.39 30.59 o 3 13 2 274.40 260.37 34.17 o -2 14 2 258.80 283.68 44.77 o -1 14 2 47.27 49.28 16.13 o 0 14 2 147.40 170.20 16.61 o 1 14 2 45.24 51.93 10.80 o 2 14 2 305.84 291.11 14.56 o 1 0 3 1343.37 1339.51 75.58 o 2 0 3 830.64 975.99 67.40 o 3 0 3 5489.01 6109.83 255.22 o 4 0 3 32.06 50.67 16.01 o 5 0 3 909.49 1039.60 57.68 o 6 0 3 26.45 21.23 20.23 o -6 1 3 86.67 136.28 21.79 o -5 1 3 48.81 45.90 17.65 o -4 1 3 20.66 24.20 20.74 o -3 1 3 1012.10 953.05 19.66 o -2 1 3 48.08 58.70 12.74 o -1 1 3 23173.71 24309.55 1961.28 o 0 1 3 198.59 186.82 15.90 o 1 1 3 21581.66 24006.50 1701.47 o 2 1 3 62.74 74.88 13.98 o 3 1 3 803.28 890.92 85.74 o 4 1 3 40.38 49.63 15.96 o 5 1 3 63.38 90.36 19.40 o 6 1 3 109.60 168.28 20.05 o -6 2 3 11.68 27.26 18.70 o -5 2 3 2133.39 2545.43 113.84 o -4 2 3 531.61 502.32 22.25 o -3 2 3 3366.19 3154.01 39.32 o -2 2 3 288.60 229.86 23.10 o -1 2 3 1445.30 1175.90 20.52 o 0 2 3 95.94 114.68 11.24 o 1 2 3 1020.13 1109.57 157.40 o 2 2 3 246.89 271.06 31.60 o 3 2 3 3578.91 3683.27 60.24 o 4 2 3 543.17 677.42 58.65 o 5 2 3 2132.10 2506.74 145.20 o 6 2 3 16.18 41.11 19.57 o -6 3 3 163.22 225.44 57.95 o -5 3 3 110.14 127.71 21.49 o -4 3 3 1329.74 1230.81 56.37 o -3 3 3 1125.33 990.62 48.30 o -2 3 3 1219.02 1007.24 106.15 o -1 3 3 7472.58 6710.14 131.02 o 0 3 3 37.64 42.09 10.64 o 1 3 3 6452.90 6483.17 663.63 o 2 3 3 1485.62 1784.28 129.79 o 3 3 3 1166.47 1311.56 78.44 o 4 3 3 1332.23 1501.36 196.64 o 5 3 3 84.26 114.41 17.23 o 6 3 3 129.29 147.21 21.97 o -6 4 3 23.40 37.70 18.02 o -5 4 3 757.64 782.54 151.08 o -4 4 3 222.47 191.41 16.75 o -3 4 3 2641.16 2262.56 117.52 o -2 4 3 914.63 804.54 28.69 o -1 4 3 1384.64 1348.33 45.55 o 0 4 3 10248.98 9086.56 815.44 o 1 4 3 1483.59 1402.95 99.60 o 2 4 3 1054.56 1150.20 31.84 o 3 4 3 2803.94 3315.89 50.34 o 4 4 3 274.19 299.94 19.13 o 5 4 3 730.40 755.44 76.40 o 6 4 3 28.14 40.06 18.05 o -6 5 3 374.96 478.02 150.11 o -5 5 3 217.87 178.36 38.87 o -4 5 3 600.52 538.66 28.92 o -3 5 3 609.00 557.95 57.88 o -2 5 3 817.56 692.27 27.29 o -1 5 3 5315.56 5146.49 49.07 o 0 5 3 4.42 10.03 10.37 o 1 5 3 5491.08 5730.44 709.34 o 2 5 3 925.71 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