#------------------------------------------------------------------------------ #$Date: 2009-05-03 21:56:13 +0300 (Sun, 03 May 2009) $ #$Revision: 691 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2219023.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_2219023_Fobs loop_ _publ_author_name 'Gao, Bo' _publ_section_title ; (E)-Ethyl N'-(4-bromobenzylidene)hydrazinecarboxylate ; _journal_coeditor_code HB2762 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1646 _journal_volume 64 _journal_year 2008 _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 116.279 _cell_angle_gamma 90.000 _cell_length_a 16.4990 _cell_length_b 8.6052 _cell_length_c 18.2770 _exptl_crystal_F_000 1087.78 _reflns_d_resolution_high 0.8403 _[local]_cod_data_source_file hb2762Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' p-1 P21/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 327.12 _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 0 421.31 162.69 8.34 o 2 0 0 9357.89 5106.12 859.47 o 3 0 0 122.55 185.58 24.34 o 4 0 0 30030.04 17665.08 2002.87 o 5 0 0 42643.99 23553.67 2651.15 o 6 0 0 17402.50 10258.41 984.88 o 7 0 0 9149.19 6259.58 552.42 o 8 0 0 12493.79 8575.61 678.20 o 9 0 0 6856.16 4853.97 352.59 o 10 0 0 6232.33 4554.73 369.40 o 11 0 0 3493.42 2654.83 400.41 o 12 0 0 111.43 190.71 71.91 o 13 0 0 814.67 891.13 106.31 o 14 0 0 658.68 879.64 116.73 o 15 0 0 369.44 786.85 121.94 o 16 0 0 438.44 645.11 124.02 o 17 0 0 4.25 88.58 106.30 o 1 1 0 127.71 197.81 18.61 o 2 1 0 2415.91 2598.05 343.08 o 3 1 0 1413.69 1299.13 158.70 o 4 1 0 1171.14 911.60 108.85 o 5 1 0 318.41 291.55 29.40 o 6 1 0 756.95 717.95 91.44 o 7 1 0 4101.51 3155.83 399.09 o 8 1 0 1713.12 1451.66 199.77 o 9 1 0 2408.24 1595.51 166.07 o 10 1 0 928.31 718.76 86.23 o 11 1 0 58.72 66.02 22.45 o 12 1 0 222.77 200.27 30.17 o 13 1 0 1763.81 1632.54 276.75 o 14 1 0 387.33 570.43 75.10 o 15 1 0 436.49 654.21 88.29 o 16 1 0 3.34 107.23 74.58 o 17 1 0 16.02 198.12 81.02 o 0 2 0 22944.78 18699.23 6182.55 o 1 2 0 2486.18 2714.29 446.23 o 2 2 0 11672.43 10418.01 1791.68 o 3 2 0 300.35 253.66 39.41 o 4 2 0 102.47 85.07 16.44 o 5 2 0 1753.61 1505.72 300.57 o 6 2 0 568.87 356.08 78.12 o 7 2 0 1256.75 1049.18 144.98 o 8 2 0 506.98 432.05 61.53 o 9 2 0 132.84 99.43 28.52 o 10 2 0 1451.62 1031.37 139.93 o 11 2 0 269.06 244.58 41.69 o 12 2 0 18.30 13.83 26.28 o 13 2 0 852.42 808.51 64.25 o 14 2 0 67.62 125.86 63.32 o 15 2 0 133.55 307.02 78.68 o 16 2 0 211.35 226.15 80.32 o 17 2 0 85.91 255.33 136.52 o 1 3 0 1262.20 1298.27 241.09 o 2 3 0 25347.23 22579.10 4417.95 o 3 3 0 10850.67 8670.51 1051.53 o 4 3 0 4703.78 4258.58 585.60 o 5 3 0 644.42 705.69 97.93 o 6 3 0 2147.98 1809.41 260.86 o 7 3 0 10621.55 9174.73 1358.65 o 8 3 0 4554.32 3741.78 495.83 o 9 3 0 542.95 568.04 91.74 o 10 3 0 194.56 138.00 26.89 o 11 3 0 348.56 372.25 65.10 o 12 3 0 1650.27 1560.04 229.27 o 13 3 0 1255.93 1291.59 175.11 o 14 3 0 17.86 7.17 32.87 o 15 3 0 5.60 128.24 56.47 o 16 3 0 80.93 294.12 84.63 o 0 4 0 2653.32 2622.45 874.24 o 1 4 0 63.96 60.97 19.19 o 2 4 0 71.31 56.71 12.52 o 3 4 0 330.06 381.47 55.20 o 4 4 0 605.56 628.78 84.65 o 5 4 0 242.63 329.78 57.70 o 6 4 0 743.39 788.60 135.43 o 7 4 0 497.11 476.42 69.48 o 8 4 0 591.38 545.50 60.03 o 9 4 0 0.08 0.00 24.16 o 10 4 0 324.34 331.56 59.45 o 11 4 0 818.53 766.49 117.15 o 12 4 0 6.86 0.00 31.30 o 13 4 0 153.87 97.54 35.79 o 14 4 0 16.46 0.00 35.70 o 15 4 0 112.34 123.02 42.15 o 16 4 0 102.31 97.68 113.07 o 1 5 0 1081.01 926.65 178.91 o 2 5 0 881.00 812.96 116.21 o 3 5 0 9.11 0.65 14.71 o 4 5 0 16.79 7.57 19.10 o 5 5 0 143.73 157.18 38.97 o 6 5 0 468.57 594.46 115.34 o 7 5 0 2.98 3.47 24.25 o 8 5 0 3.90 0.00 27.11 o 9 5 0 334.28 290.99 49.59 o 10 5 0 45.60 25.88 35.58 o 11 5 0 11.86 0.00 31.50 o 12 5 0 21.17 19.00 36.17 o 13 5 0 0.14 0.00 36.36 o 14 5 0 9.76 0.00 39.52 o 15 5 0 5.88 0.00 41.08 o 0 6 0 1631.75 1482.78 257.72 o 1 6 0 590.76 465.64 58.97 o 2 6 0 19.07 14.69 16.29 o 3 6 0 38.99 40.39 20.30 o 4 6 0 697.68 780.84 151.75 o 5 6 0 1353.47 1451.30 275.00 o 6 6 0 322.35 394.38 76.50 o 7 6 0 57.57 71.35 28.99 o 8 6 0 30.39 28.27 31.60 o 9 6 0 647.20 712.20 112.30 o 10 6 0 56.39 48.15 35.45 o 11 6 0 73.78 45.52 36.45 o 12 6 0 1.82 0.00 39.15 o 13 6 0 41.78 0.00 40.76 o 14 6 0 100.93 73.30 46.35 o 1 7 0 0.16 0.00 17.35 o 2 7 0 18.89 0.00 26.13 o 3 7 0 69.99 91.32 29.61 o 4 7 0 0.98 0.00 29.39 o 5 7 0 47.10 17.16 31.68 o 6 7 0 152.39 152.70 37.38 o 7 7 0 156.81 143.97 34.80 o 8 7 0 47.24 27.69 36.53 o 9 7 0 62.67 26.66 37.40 o 10 7 0 0.97 0.00 40.72 o 11 7 0 23.48 45.26 42.37 o 12 7 0 9.09 0.00 43.12 o 0 8 0 76.91 70.56 35.71 o 1 8 0 3.83 0.00 31.10 o 2 8 0 3.58 0.00 30.86 o 3 8 0 0.53 0.00 32.45 o 4 8 0 16.15 40.11 33.30 o 5 8 0 53.55 24.05 37.10 o 6 8 0 4.26 0.00 38.53 o 7 8 0 2.23 9.63 39.17 o 8 8 0 68.17 39.45 40.71 o 9 8 0 22.07 0.00 43.68 o 10 8 0 29.51 0.00 43.13 o 1 9 0 20.61 0.00 55.66 o 2 9 0 19.88 0.00 38.40 o 3 9 0 14.04 0.00 41.38 o 4 9 0 10.59 0.00 42.95 o 5 9 0 66.42 71.77 42.33 o 6 9 0 7.73 22.35 45.63 o 7 9 0 7.71 0.00 46.00 o 8 9 0 20.10 17.87 64.05 o 2 10 0 4.44 0.00 115.68 o 3 10 0 1.58 0.00 60.75 o -17 1 1 263.64 526.97 91.37 o -16 1 1 83.79 254.18 77.16 o -15 1 1 2.76 97.67 62.19 o -14 1 1 5.68 111.99 58.09 o -13 1 1 824.61 841.42 146.74 o -12 1 1 1093.07 902.54 95.71 o -11 1 1 746.49 586.65 69.14 o -10 1 1 1.05 6.78 17.53 o -9 1 1 324.58 306.19 34.81 o -8 1 1 4416.68 3490.55 319.54 o -7 1 1 8029.40 6411.48 592.91 o -6 1 1 690.57 503.16 47.50 o -5 1 1 1728.89 1298.76 112.39 o -4 1 1 3491.74 2675.07 214.55 o -3 1 1 7648.04 7174.04 707.08 o -2 1 1 1857.80 2467.76 271.60 o -1 1 1 263.13 470.40 60.78 o 0 1 1 1860.70 1823.62 254.11 o 1 1 1 6158.85 7284.13 993.43 o 2 1 1 7162.47 7669.47 1102.61 o 3 1 1 985.95 819.05 127.26 o 4 1 1 37.62 49.85 11.88 o 5 1 1 947.45 567.37 96.16 o 6 1 1 5140.82 2972.32 434.53 o 7 1 1 2014.41 1253.40 160.66 o 8 1 1 90.07 65.25 13.00 o 9 1 1 41.26 41.10 15.43 o 10 1 1 1254.35 990.64 89.58 o 11 1 1 358.17 378.07 31.15 o 12 1 1 35.77 88.61 46.66 o 13 1 1 114.77 213.90 66.86 o 14 1 1 4.51 108.23 68.90 o 15 1 1 148.09 278.71 78.09 o 16 1 1 84.96 275.66 88.74 o -17 2 1 20.44 39.60 111.51 o -16 2 1 0.35 96.26 67.36 o -15 2 1 98.60 159.67 69.86 o -14 2 1 22.23 68.24 36.97 o -13 2 1 221.11 165.06 29.88 o -12 2 1 93.88 65.99 25.90 o -11 2 1 721.20 661.84 76.83 o -10 2 1 2440.49 1761.06 189.14 o -9 2 1 49.47 36.51 19.72 o -8 2 1 166.47 169.79 23.46 o -7 2 1 251.83 279.91 23.83 o -6 2 1 7680.53 7062.23 669.52 o -5 2 1 836.05 729.13 68.76 o -4 2 1 343.98 320.89 40.71 o -3 2 1 55.68 70.69 10.72 o -2 2 1 33526.45 31327.04 4283.49 o -1 2 1 13239.58 13146.41 3197.46 o 0 2 1 3592.83 3625.43 642.11 o 1 2 1 3067.64 2707.59 359.68 o 2 2 1 25869.80 26061.79 4033.69 o 3 2 1 6672.13 6988.39 1315.23 o 4 2 1 2975.59 2662.88 423.93 o 5 2 1 976.83 987.74 222.25 o 6 2 1 775.33 688.41 128.57 o 7 2 1 5316.85 4091.56 611.15 o 8 2 1 3112.08 2228.84 335.37 o 9 2 1 1372.74 1035.20 151.66 o 10 2 1 322.80 258.74 45.71 o 11 2 1 335.65 288.49 32.19 o 12 2 1 798.13 687.33 66.27 o 13 2 1 279.57 323.00 44.68 o 14 2 1 166.85 265.56 70.36 o 15 2 1 23.94 112.88 72.11 o 16 2 1 194.23 381.79 97.96 o -17 3 1 10.76 83.37 122.97 o -16 3 1 50.60 101.79 69.78 o -15 3 1 65.85 124.30 41.50 o -14 3 1 146.35 133.95 33.73 o -13 3 1 904.02 839.20 112.57 o -12 3 1 161.60 162.23 30.59 o -11 3 1 247.55 266.26 38.30 o -10 3 1 143.70 126.66 25.58 o -9 3 1 0.42 19.55 21.52 o -8 3 1 72.44 55.27 20.18 o -7 3 1 843.46 832.93 109.58 o -6 3 1 1891.01 1895.32 218.16 o -5 3 1 64.99 73.63 10.11 o -4 3 1 1056.13 1046.91 176.22 o -3 3 1 2269.47 1714.51 259.36 o -2 3 1 3394.35 2838.67 419.82 o -1 3 1 821.29 413.89 100.31 o 0 3 1 32.06 24.37 13.44 o 1 3 1 1937.00 2104.86 298.54 o 2 3 1 1481.52 1630.22 229.96 o 3 3 1 1000.01 1172.55 146.15 o 4 3 1 62.10 74.35 10.54 o 5 3 1 34.51 50.27 15.91 o 6 3 1 331.30 371.94 51.17 o 7 3 1 66.52 81.48 20.11 o 8 3 1 193.84 172.37 32.22 o 9 3 1 871.78 764.86 126.84 o 10 3 1 85.94 59.48 25.27 o 11 3 1 3.18 0.00 25.98 o 12 3 1 197.36 125.76 45.08 o 13 3 1 101.43 74.14 32.51 o 14 3 1 52.82 59.16 41.09 o 15 3 1 11.26 82.42 74.51 o 16 3 1 51.28 128.37 144.86 o -16 4 1 93.10 100.48 46.57 o -15 4 1 406.39 483.60 103.08 o -14 4 1 249.74 261.25 48.39 o -13 4 1 3.35 0.00 30.43 o -12 4 1 43.34 16.64 31.41 o -11 4 1 468.85 421.24 51.94 o -10 4 1 2717.69 2590.49 370.59 o -9 4 1 1595.67 1561.73 206.67 o -8 4 1 197.62 194.94 26.08 o -7 4 1 504.14 501.12 73.69 o -6 4 1 2709.10 2740.05 495.20 o -5 4 1 4453.04 4376.61 578.52 o -4 4 1 2933.92 2698.13 379.68 o -3 4 1 1114.66 910.26 95.61 o -2 4 1 2003.29 1615.03 199.93 o -1 4 1 779.66 660.74 112.69 o 0 4 1 10900.15 10145.12 2038.70 o 1 4 1 5494.13 5958.00 843.72 o 2 4 1 293.96 333.27 37.25 o 3 4 1 7845.96 8075.48 1114.54 o 4 4 1 156.62 184.33 27.88 o 5 4 1 1314.79 1559.30 216.52 o 6 4 1 750.27 778.16 110.42 o 7 4 1 25.48 0.00 21.54 o 8 4 1 323.97 325.55 48.84 o 9 4 1 557.43 542.28 78.35 o 10 4 1 1042.88 1006.59 168.50 o 11 4 1 103.97 68.41 30.20 o 12 4 1 38.59 0.00 30.87 o 13 4 1 54.83 83.33 36.19 o 14 4 1 23.00 29.75 38.63 o 15 4 1 2.81 13.09 46.13 o -15 5 1 35.85 8.65 41.73 o -14 5 1 42.73 1.97 40.06 o -13 5 1 134.48 96.29 38.77 o -12 5 1 112.86 113.80 37.17 o -11 5 1 1.28 0.00 30.75 o -10 5 1 264.66 268.52 43.63 o -9 5 1 18.33 29.36 27.96 o -8 5 1 32.99 10.34 26.19 o -7 5 1 22.25 11.76 24.90 o -6 5 1 237.23 303.78 52.51 o -5 5 1 4.38 9.93 20.34 o -4 5 1 1588.49 1489.41 200.90 o -3 5 1 443.06 426.84 40.09 o -2 5 1 990.89 941.60 122.89 o -1 5 1 6.21 12.95 7.95 o 0 5 1 241.07 143.66 29.84 o 1 5 1 2291.99 2064.26 290.11 o 2 5 1 1165.59 1006.52 136.48 o 3 5 1 639.33 692.88 85.84 o 4 5 1 1693.10 1349.45 183.31 o 5 5 1 484.40 524.13 80.00 o 6 5 1 1606.12 1644.71 275.71 o 7 5 1 1.17 0.00 24.93 o 8 5 1 396.21 450.29 69.53 o 9 5 1 96.75 121.35 32.87 o 10 5 1 901.91 894.49 135.17 o 11 5 1 441.07 396.04 68.75 o 12 5 1 3.94 0.00 35.96 o 13 5 1 189.14 184.54 44.73 o 14 5 1 162.03 142.70 49.81 o -14 6 1 1.41 0.00 40.93 o -13 6 1 1.36 0.00 39.96 o -12 6 1 69.72 72.89 40.16 o -11 6 1 23.46 7.87 36.37 o -10 6 1 37.26 28.54 32.55 o -9 6 1 383.70 447.20 73.67 o -8 6 1 135.62 121.01 31.71 o -7 6 1 6.15 0.00 28.02 o -6 6 1 5.94 0.00 25.24 o -5 6 1 58.34 32.97 25.13 o -4 6 1 307.01 345.93 71.53 o -3 6 1 416.65 479.56 65.62 o -2 6 1 24.55 9.98 15.78 o -1 6 1 360.38 310.84 38.99 o 0 6 1 1038.24 1018.61 163.44 o 1 6 1 159.63 172.56 20.18 o 2 6 1 370.25 428.52 55.28 o 3 6 1 59.68 57.71 22.91 o 4 6 1 0.03 6.18 25.16 o 5 6 1 39.57 36.13 26.40 o 6 6 1 2.19 0.00 26.53 o 7 6 1 217.92 175.01 35.50 o 8 6 1 24.12 17.96 31.75 o 9 6 1 150.20 132.71 36.00 o 10 6 1 22.75 16.29 36.24 o 11 6 1 52.66 48.80 39.29 o 12 6 1 0.71 0.00 39.55 o 13 6 1 12.45 0.00 41.29 o -13 7 1 154.49 115.37 67.86 o -12 7 1 63.12 50.50 42.42 o -11 7 1 75.97 103.24 41.42 o -10 7 1 7.60 0.00 39.56 o -9 7 1 118.55 118.88 40.93 o -8 7 1 14.76 2.57 35.66 o -7 7 1 590.30 825.91 168.80 o -6 7 1 110.59 110.44 32.77 o -5 7 1 53.98 53.08 29.66 o -4 7 1 9.00 11.40 29.19 o -3 7 1 442.52 528.40 105.57 o -2 7 1 979.34 906.51 146.40 o -1 7 1 106.34 80.29 17.41 o 0 7 1 31.57 18.55 16.78 o 1 7 1 35.64 20.04 22.94 o 2 7 1 513.88 640.90 158.70 o 3 7 1 242.02 296.45 65.40 o 4 7 1 29.10 43.42 30.35 o 5 7 1 37.44 25.72 30.12 o 6 7 1 52.71 44.28 32.89 o 7 7 1 25.41 0.00 33.30 o 8 7 1 64.21 67.65 38.41 o 9 7 1 68.45 56.94 37.41 o 10 7 1 18.24 0.00 38.53 o 11 7 1 33.15 0.00 44.50 o 12 7 1 0.53 20.37 44.74 o -11 8 1 0.15 0.00 65.48 o -10 8 1 0.42 0.00 45.53 o -9 8 1 0.32 26.84 43.48 o -8 8 1 0.62 0.00 39.00 o -7 8 1 8.66 7.79 38.44 o -6 8 1 0.15 0.55 36.08 o -5 8 1 11.95 21.07 36.46 o -4 8 1 0.61 0.00 34.25 o -3 8 1 1.53 0.00 33.44 o -2 8 1 110.24 125.04 47.93 o -1 8 1 209.01 259.03 46.88 o 0 8 1 242.08 300.87 50.90 o 1 8 1 2.33 14.19 30.99 o 2 8 1 1.28 0.00 29.74 o 3 8 1 109.25 123.59 35.18 o 4 8 1 81.58 100.86 35.53 o 5 8 1 0.58 0.00 35.82 o 6 8 1 63.92 77.98 37.90 o 7 8 1 70.27 61.36 39.24 o 8 8 1 32.97 30.19 40.51 o 9 8 1 14.66 0.00 40.11 o 10 8 1 12.54 0.00 61.07 o -8 9 1 0.09 0.00 46.23 o -7 9 1 72.68 51.13 46.21 o -6 9 1 19.97 0.00 44.75 o -5 9 1 28.47 14.27 40.74 o -4 9 1 0.43 0.00 40.61 o -3 9 1 5.96 0.00 41.87 o -2 9 1 14.04 6.71 41.30 o -1 9 1 23.71 0.00 78.34 o 0 9 1 6.23 0.00 75.36 o 1 9 1 5.56 0.00 39.79 o 2 9 1 1.05 0.00 39.71 o 3 9 1 4.51 0.00 39.08 o 4 9 1 0.84 0.00 46.46 o 5 9 1 15.06 0.00 43.68 o 6 9 1 2.85 0.00 47.15 o 7 9 1 4.67 0.00 43.28 o -4 10 1 27.00 0.00 54.26 o -3 10 1 40.71 0.00 62.31 o 1 10 1 2.32 0.00 109.42 o 2 10 1 1.20 4.26 60.11 o 3 10 1 1.67 0.00 51.61 o -18 0 2 258.70 591.95 143.82 o -17 0 2 6.86 0.00 92.75 o -16 0 2 153.01 242.82 104.22 o -15 0 2 2193.79 2345.46 158.45 o -14 0 2 1599.64 1605.24 133.42 o -13 0 2 242.01 230.32 76.08 o -12 0 2 310.08 317.87 70.87 o -11 0 2 984.32 1094.62 201.71 o -10 0 2 2570.51 3003.51 590.38 o -9 0 2 14568.07 14721.78 3253.07 o -8 0 2 104.82 96.44 37.45 o -7 0 2 3527.63 3262.39 830.66 o -6 0 2 2496.74 2214.84 518.06 o -5 0 2 9564.80 7603.31 1387.16 o -4 0 2 8710.41 5592.68 213.48 o -3 0 2 285.59 266.19 55.24 o -2 0 2 892.58 1367.19 38.33 o -1 0 2 1799.75 2518.10 149.07 o 0 0 2 1929.49 2724.21 249.46 o 1 0 2 688.18 736.28 58.45 o 2 0 2 573.04 678.17 49.03 o 3 0 2 494.38 471.79 25.89 o 4 0 2 16.29 17.25 11.48 o 5 0 2 3901.72 2916.90 371.28 o 6 0 2 1.23 30.57 15.50 o 7 0 2 65.44 65.55 23.31 o 8 0 2 108.46 108.93 23.02 o 9 0 2 947.47 715.37 104.33 o 10 0 2 202.84 161.30 55.23 o 11 0 2 111.24 212.60 83.37 o 12 0 2 661.73 862.97 108.39 o 13 0 2 22.22 203.22 97.96 o 14 0 2 1269.59 1237.21 132.37 o 15 0 2 67.57 151.11 115.68 o 16 0 2 44.75 94.83 121.93 o -18 1 2 0.03 148.42 85.61 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