#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:47:19 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181194 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/73/2227331.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2227331_Fobs loop_ _publ_author_name 'Lv, Lu-Ping' 'Liu, Songhui' _publ_section_title ; (E)-Methyl 3-(3,5-dibromo-2-hydroxybenzylidene)carbazate ; _journal_coeditor_code CI5169 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2405 _journal_volume 66 _journal_year 2010 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 92.254 _cell_angle_beta 95.647 _cell_angle_gamma 91.394 _cell_length_a 7.6907 _cell_length_b 9.9886 _cell_length_c 15.5034 _exptl_crystal_F_000 680.00 _reflns_d_resolution_high 0.8399 _cod_data_source_file ci5169Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ding in P -1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 333.34 _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, -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 1 0 0 20.03 25.39 3.20 o 2 0 0 13174.75 13496.92 482.77 o 3 0 0 1376.76 1503.04 56.92 o 4 0 0 1910.49 2094.61 79.02 o 5 0 0 252.12 293.64 15.48 o 6 0 0 2593.94 2843.14 83.19 o 7 0 0 8.68 0.00 15.17 o -7 1 0 0.01 0.00 16.74 o -6 1 0 256.89 311.14 18.49 o -5 1 0 69.48 69.68 10.65 o -4 1 0 1001.42 955.75 37.96 o -2 1 0 716.07 634.99 29.78 o -1 1 0 2183.90 2320.32 85.95 o 0 1 0 0.19 0.00 0.90 o 1 1 0 668.92 720.63 34.37 o 2 1 0 9528.03 10052.45 360.09 o 3 1 0 127.88 127.69 10.84 o 4 1 0 1283.15 1215.12 42.05 o 5 1 0 67.23 87.78 11.56 o 6 1 0 532.15 546.77 24.74 o 7 1 0 50.44 57.46 22.24 o 8 1 0 18.56 0.00 26.12 o -8 2 0 105.77 92.94 29.38 o -7 2 0 42.63 48.03 23.89 o -6 2 0 0.90 0.00 13.55 o -5 2 0 166.67 177.59 12.60 o -4 2 0 6770.77 6654.13 207.86 o -3 2 0 94.17 99.57 9.31 o -2 2 0 35393.59 36083.22 1524.79 o -1 2 0 149.60 149.35 11.44 o 0 2 0 849.60 999.57 47.17 o 1 2 0 162.84 160.19 12.91 o 2 2 0 4627.80 4506.56 164.41 o 3 2 0 203.58 214.33 17.62 o 4 2 0 7390.58 7476.91 232.61 o 5 2 0 212.61 237.79 14.53 o 6 2 0 414.42 467.81 26.05 o 7 2 0 4.75 0.00 21.95 o 8 2 0 13.64 0.00 26.78 o -8 3 0 14.68 0.00 28.21 o -7 3 0 77.69 73.36 25.46 o -6 3 0 162.26 161.38 21.56 o -5 3 0 1909.78 1903.55 63.89 o -4 3 0 145.13 144.70 18.26 o -3 3 0 4579.95 4333.53 153.31 o -2 3 0 278.31 239.83 21.53 o -1 3 0 378.21 393.82 31.51 o 0 3 0 30.58 24.06 6.34 o 1 3 0 9716.54 9628.70 345.62 o 2 3 0 47.41 40.88 9.26 o 3 3 0 4245.54 4184.88 132.57 o 4 3 0 1106.94 1127.70 41.23 o 5 3 0 197.56 196.94 16.82 o 6 3 0 496.31 503.79 33.13 o 7 3 0 112.60 127.48 32.66 o 8 3 0 75.76 111.90 30.41 o -8 4 0 15.80 0.00 29.75 o -7 4 0 51.18 50.26 26.24 o -6 4 0 1124.41 1107.45 61.11 o -5 4 0 991.73 1014.02 54.46 o -4 4 0 2755.21 2884.17 104.68 o -3 4 0 2052.67 2068.71 94.29 o -2 4 0 50.19 58.60 9.01 o -1 4 0 178.67 185.13 14.48 o 0 4 0 12536.98 13231.58 587.25 o 1 4 0 485.46 502.33 28.87 o 2 4 0 4474.23 4553.62 144.22 o 3 4 0 12.20 0.00 15.88 o 4 4 0 14.09 11.10 12.58 o 5 4 0 60.71 85.13 19.28 o 6 4 0 221.90 218.80 37.21 o 7 4 0 18.91 29.04 25.04 o 8 4 0 70.09 70.45 30.96 o -8 5 0 70.13 76.56 33.24 o -7 5 0 164.45 170.59 31.73 o -6 5 0 143.86 159.05 26.96 o -5 5 0 240.86 249.28 27.39 o -4 5 0 31.25 18.92 14.80 o -3 5 0 2836.44 2985.69 97.17 o -2 5 0 281.91 297.31 17.19 o -1 5 0 11801.05 11934.36 415.99 o 0 5 0 27.19 32.86 7.87 o 1 5 0 5906.90 5793.53 212.80 o 2 5 0 64.61 51.68 11.45 o 3 5 0 0.96 32.99 12.49 o 4 5 0 82.54 111.63 16.39 o 5 5 0 2097.08 2040.90 83.30 o 6 5 0 10.09 45.58 23.03 o 7 5 0 115.17 94.65 28.42 o 8 5 0 3.43 14.29 30.70 o -7 6 0 225.31 255.16 36.38 o -6 6 0 27.59 18.73 24.60 o -5 6 0 0.97 0.00 20.67 o -4 6 0 68.41 71.38 19.88 o -3 6 0 340.99 366.33 23.56 o -2 6 0 576.38 546.16 28.70 o -1 6 0 84.64 86.35 10.19 o 0 6 0 701.17 676.77 31.57 o 1 6 0 257.75 282.19 19.11 o 2 6 0 142.64 154.72 14.12 o 3 6 0 229.41 225.90 18.97 o 4 6 0 111.10 113.12 20.02 o 5 6 0 170.61 184.94 29.38 o 6 6 0 0.41 6.42 24.04 o 7 6 0 4.81 0.00 28.22 o -7 7 0 33.82 53.58 31.08 o -6 7 0 30.26 0.00 25.24 o -5 7 0 1872.20 1815.84 119.68 o -4 7 0 160.18 166.76 25.04 o -3 7 0 3172.86 3151.62 120.49 o -2 7 0 64.08 88.82 16.00 o -1 7 0 950.96 896.00 33.08 o 0 7 0 129.09 148.41 16.96 o 1 7 0 1971.09 1914.33 58.00 o 2 7 0 68.64 118.43 15.78 o 3 7 0 5994.30 6078.87 226.45 o 4 7 0 5.75 7.39 20.00 o 5 7 0 258.70 292.40 35.24 o 6 7 0 25.11 4.67 26.28 o 7 7 0 0.11 0.00 52.08 o -6 8 0 19.34 20.56 28.08 o -5 8 0 42.44 37.45 24.75 o -4 8 0 86.79 89.35 24.67 o -3 8 0 279.16 276.07 29.75 o -2 8 0 46.56 45.70 16.92 o -1 8 0 3.37 4.01 15.08 o 0 8 0 328.25 393.99 25.95 o 1 8 0 11.44 10.09 12.25 o 2 8 0 55.93 55.05 16.12 o 3 8 0 326.50 325.38 27.82 o 4 8 0 0.77 0.00 21.73 o 5 8 0 2.29 3.48 24.70 o 6 8 0 18.07 15.89 29.16 o -6 9 0 15.63 16.62 46.54 o -5 9 0 56.75 49.58 28.87 o -4 9 0 133.35 135.27 29.92 o -3 9 0 162.00 182.93 28.40 o -2 9 0 7.11 0.00 21.90 o -1 9 0 539.72 542.25 34.21 o 0 9 0 4.56 25.87 18.84 o 1 9 0 1236.68 1305.32 45.01 o 2 9 0 126.65 128.31 28.15 o 3 9 0 1.58 4.78 22.37 o 4 9 0 12.67 21.91 24.94 o 5 9 0 77.06 51.08 28.35 o -5 10 0 43.15 69.82 48.76 o -4 10 0 24.97 10.44 28.40 o -3 10 0 124.00 127.06 30.29 o -2 10 0 465.03 517.86 43.01 o -1 10 0 27.46 54.95 32.14 o 0 10 0 67.20 98.27 23.91 o 1 10 0 7.58 25.04 29.31 o 2 10 0 25.90 24.50 24.94 o 3 10 0 48.22 27.02 26.09 o 4 10 0 106.60 106.62 29.73 o -3 11 0 193.62 217.82 36.28 o -2 11 0 117.59 153.59 33.76 o -1 11 0 113.11 145.66 33.45 o 0 11 0 6.84 5.54 46.54 o 1 11 0 0.28 54.30 49.87 o 2 11 0 16.25 39.05 35.65 o 3 11 0 53.81 20.06 29.38 o -3 -11 1 161.44 170.27 32.77 o -2 -11 1 94.78 125.10 30.28 o 1 -11 1 158.06 194.29 34.85 o 2 -11 1 1.17 9.47 29.98 o 3 -11 1 195.34 231.44 36.92 o -4 -10 1 51.81 29.86 28.92 o -3 -10 1 104.13 105.99 27.90 o -2 -10 1 227.60 215.69 28.94 o -1 -10 1 61.09 68.28 24.30 o 0 -10 1 66.19 31.37 26.33 o 1 -10 1 25.95 15.15 24.23 o 2 -10 1 12.98 0.00 24.75 o 3 -10 1 3.29 0.00 26.03 o 4 -10 1 33.87 16.25 33.25 o 5 -10 1 63.34 36.57 48.76 o -5 -9 1 238.11 210.20 38.73 o -4 -9 1 12.72 13.67 25.34 o -3 -9 1 4.01 18.95 23.02 o -2 -9 1 24.26 3.77 21.49 o -1 -9 1 1003.82 1091.12 51.91 o 0 -9 1 5.14 39.89 14.88 o 1 -9 1 1915.88 1831.25 90.07 o 2 -9 1 5.87 23.68 22.24 o 3 -9 1 199.05 193.88 29.75 o 4 -9 1 15.20 0.00 24.45 o 5 -9 1 97.69 126.67 31.08 o 6 -9 1 7.30 5.54 45.44 o -6 -8 1 10.99 3.26 28.92 o -5 -8 1 166.22 105.90 32.88 o -4 -8 1 27.48 33.76 22.98 o -3 -8 1 164.76 179.49 24.03 o -2 -8 1 0.69 0.00 17.69 o -1 -8 1 11.08 7.73 8.21 o 0 -8 1 12.53 2.78 11.53 o 1 -8 1 18.08 9.92 12.67 o 2 -8 1 22.45 0.00 18.30 o 3 -8 1 71.18 60.60 22.24 o 4 -8 1 25.70 53.56 23.35 o 5 -8 1 330.34 338.21 35.82 o 6 -8 1 63.05 30.68 28.87 o -7 -7 1 78.86 64.90 37.85 o -6 -7 1 1.56 0.00 26.83 o -5 -7 1 280.42 311.55 31.12 o -4 -7 1 114.24 120.71 22.96 o -3 -7 1 1802.13 1884.76 77.23 o -2 -7 1 43.59 81.49 14.61 o -1 -7 1 5267.78 5150.92 145.60 o 0 -7 1 90.66 109.92 11.86 o 1 -7 1 361.17 369.57 17.81 o 2 -7 1 330.16 352.25 23.24 o 3 -7 1 1410.20 1379.27 70.10 o 4 -7 1 0.05 10.57 28.26 o 5 -7 1 755.76 741.11 66.49 o 6 -7 1 85.43 88.26 29.31 o 7 -7 1 263.38 254.40 38.37 o -7 -6 1 10.03 3.21 28.60 o -6 -6 1 13.08 20.91 25.28 o -5 -6 1 137.84 146.64 24.16 o -4 -6 1 264.28 289.44 25.08 o -3 -6 1 374.13 376.89 27.03 o -2 -6 1 364.51 376.71 20.17 o -1 -6 1 232.59 222.89 12.91 o 0 -6 1 8.04 5.40 7.97 o 1 -6 1 1001.94 978.88 35.50 o 2 -6 1 1501.23 1565.26 75.17 o 3 -6 1 44.66 24.66 22.87 o 4 -6 1 624.67 554.97 38.30 o 5 -6 1 29.02 5.84 24.93 o 6 -6 1 0.01 0.00 24.14 o 7 -6 1 1.79 11.97 29.31 o -8 -5 1 7.19 0.00 30.80 o -7 -5 1 71.04 76.18 28.50 o -6 -5 1 266.93 291.07 29.15 o -5 -5 1 1183.04 1139.60 53.14 o -4 -5 1 114.80 131.37 22.68 o -3 -5 1 4862.35 4951.00 184.15 o -2 -5 1 19.38 17.43 11.48 o -1 -5 1 295.50 277.87 15.63 o 0 -5 1 78.90 100.03 10.73 o 1 -5 1 9087.62 8953.05 278.05 o 2 -5 1 70.89 94.05 11.20 o 3 -5 1 3961.07 3874.70 134.37 o 4 -5 1 61.82 65.00 17.97 o 5 -5 1 90.73 91.68 22.24 o 6 -5 1 4.57 14.57 23.81 o 7 -5 1 59.65 63.05 29.75 o 8 -5 1 29.99 18.28 32.13 o -8 -4 1 77.37 82.91 31.08 o -7 -4 1 288.58 378.44 33.92 o -6 -4 1 283.15 289.84 27.97 o -5 -4 1 184.30 187.35 21.85 o -4 -4 1 205.98 190.67 16.22 o -3 -4 1 630.16 758.36 34.87 o -2 -4 1 2452.13 2406.98 78.50 o -1 -4 1 601.94 665.51 28.19 o 0 -4 1 10181.90 11043.80 468.84 o 1 -4 1 1069.28 1196.28 46.37 o 2 -4 1 4498.81 4504.57 164.81 o 3 -4 1 132.75 137.01 12.24 o 4 -4 1 655.48 680.04 30.87 o 5 -4 1 352.38 390.72 30.94 o 6 -4 1 901.17 984.49 56.40 o 7 -4 1 112.03 93.44 27.39 o 8 -4 1 75.18 78.99 32.51 o -8 -3 1 59.22 73.37 29.15 o -7 -3 1 320.48 328.63 31.19 o -6 -3 1 113.71 129.68 22.81 o -5 -3 1 88.13 76.74 17.82 o -4 -3 1 451.00 498.43 23.25 o -3 -3 1 2738.49 2614.78 94.87 o -2 -3 1 996.13 1023.25 51.11 o -1 -3 1 3203.81 3067.22 112.06 o 0 -3 1 22.16 14.09 5.32 o 1 -3 1 122.14 150.10 9.37 o 2 -3 1 1102.79 1116.36 54.12 o 3 -3 1 446.16 501.85 23.45 o 4 -3 1 135.54 141.52 22.14 o 5 -3 1 273.61 303.56 19.27 o 6 -3 1 209.47 239.51 28.26 o 7 -3 1 47.44 20.29 25.46 o 8 -3 1 10.00 18.13 28.59 o -8 -2 1 41.28 72.36 28.22 o -7 -2 1 0.14 7.86 22.10 o -6 -2 1 8.63 17.76 18.79 o -5 -2 1 5.31 6.77 11.69 o -4 -2 1 4997.11 4921.08 154.55 o -3 -2 1 57.38 59.13 9.21 o -2 -2 1 37301.46 38207.44 1613.74 o -1 -2 1 730.02 654.33 25.61 o 0 -2 1 289.67 141.85 14.41 o 1 -2 1 230.32 223.60 12.94 o 2 -2 1 3139.08 3459.56 149.24 o 3 -2 1 112.76 135.71 10.92 o 4 -2 1 10131.93 9895.56 307.00 o 5 -2 1 98.92 135.39 12.27 o 6 -2 1 869.05 825.22 30.80 o 7 -2 1 5.38 23.22 24.67 o 8 -2 1 2.55 0.00 27.81 o -9 -1 1 1.16 0.00 63.17 o -8 -1 1 32.73 44.76 26.86 o -7 -1 1 0.11 2.01 21.15 o -6 -1 1 8.26 9.35 14.42 o -5 -1 1 270.92 285.57 15.21 o -4 -1 1 1766.81 1780.76 58.72 o -3 -1 1 281.22 369.76 18.14 o -2 -1 1 2010.30 2002.05 72.99 o -1 -1 1 2626.30 2840.71 103.00 o 0 -1 1 7.17 16.07 6.27 o 1 -1 1 13.71 11.96 5.17 o 2 -1 1 2092.59 2202.17 80.72 o 3 -1 1 1198.17 1222.57 46.96 o 4 -1 1 312.79 312.57 16.87 o 5 -1 1 4.87 0.00 9.70 o 6 -1 1 0.20 0.00 11.36 o 7 -1 1 222.48 235.29 21.14 o 8 -1 1 118.03 159.09 52.08 o -8 0 1 21.32 0.00 52.08 o -7 0 1 1.60 10.36 20.32 o -6 0 1 2140.27 2274.72 67.67 o -5 0 1 0.40 0.00 9.25 o -4 0 1 10173.30 10628.05 381.48 o -3 0 1 919.61 950.96 37.14 o -2 0 1 1845.77 1948.04 71.96 o -1 0 1 194.99 216.63 12.45 o 0 0 1 7925.29 2494.51 154.04 o 1 0 1 191.59 204.22 10.01 o 2 0 1 111112.39 106847.79 4499.96 o 3 0 1 4276.16 4165.23 178.99 o 4 0 1 578.97 518.89 19.86 o 5 0 1 3.36 4.25 10.17 o 6 0 1 1412.28 1567.35 49.88 o 7 0 1 72.45 90.75 16.95 o 8 0 1 373.28 473.44 43.44 o -7 1 1 21.62 12.82 19.18 o -6 1 1 324.23 409.03 20.46 o -5 1 1 266.04 291.39 15.09 o -4 1 1 107.24 145.46 12.86 o -3 1 1 56.30 64.77 9.00 o -2 1 1 16034.89 16802.12 602.49 o -1 1 1 926.49 888.91 42.85 o 0 1 1 10.27 26.30 5.84 o 1 1 1 264.26 223.63 12.91 o 2 1 1 13946.30 14877.11 606.72 o 3 1 1 174.35 239.86 14.69 o 4 1 1 2758.40 2729.52 87.95 o 5 1 1 121.06 112.83 12.47 o 6 1 1 696.98 673.93 27.98 o 7 1 1 34.84 57.04 19.55 o 8 1 1 49.63 33.35 27.42 o -8 2 1 227.84 227.18 47.65 o -7 2 1 123.83 139.21 22.45 o -6 2 1 387.12 462.18 28.94 o -5 2 1 44.87 42.55 11.36 o -4 2 1 1041.53 1025.58 36.17 o -3 2 1 42.82 40.28 7.76 o -2 2 1 14513.48 14045.08 593.41 o -1 2 1 684.73 644.60 41.56 o 0 2 1 22584.75 24543.53 1082.84 o 1 2 1 257.03 276.13 14.50 o 2 2 1 954.31 1015.25 49.99 o 3 2 1 318.28 328.99 20.31 o 4 2 1 2185.62 2136.87 70.66 o 5 2 1 218.79 245.52 15.69 o 6 2 1 677.48 686.68 28.14 o 7 2 1 35.02 46.52 23.37 o 8 2 1 9.43 15.56 27.36 o -8 3 1 1.01 0.00 27.43 o -7 3 1 0.06 0.00 23.11 o -6 3 1 30.93 19.66 19.97 o -5 3 1 460.76 501.33 33.30 o -4 3 1 2479.80 2479.36 90.40 o -3 3 1 5293.44 5308.11 186.58 o -2 3 1 15.50 10.59 6.94 o -1 3 1 3771.57 3630.90 131.96 o 0 3 1 51.48 50.62 5.82 o 1 3 1 4067.55 4301.63 156.06 o 2 3 1 1179.74 1140.87 109.05 o 3 3 1 7602.20 7253.65 227.32 o 4 3 1 5.04 21.65 10.73 o 5 3 1 1186.35 1124.63 37.94 o 6 3 1 186.92 188.01 23.83 o 7 3 1 4.43 0.00 23.33 o 8 3 1 52.67 72.50 29.16 o -8 4 1 7.24 0.00 28.96 o -7 4 1 2.46 0.00 24.60 o -6 4 1 87.37 58.12 33.80 o -5 4 1 349.02 365.87 29.38 o -4 4 1 1823.76 1791.02 83.43 o -3 4 1 66.15 64.56 13.67 o -2 4 1 985.46 907.61 73.66 o -1 4 1 389.48 438.71 20.50 o 0 4 1 1037.92 1050.50 72.10 o 1 4 1 11.66 11.55 7.78 o 2 4 1 4475.82 4364.23 138.33 o 3 4 1 1273.67 1237.50 51.04 o 4 4 1 30.28 17.38 11.96 o 5 4 1 45.78 28.14 16.07 o 6 4 1 56.03 17.97 21.63 o 7 4 1 1.40 0.00 24.70 o 8 4 1 1.40 0.00 29.48 o -8 5 1 1.02 11.79 30.53 o -7 5 1 338.23 341.04 36.80 o -6 5 1 225.86 220.40 28.96 o -5 5 1 1331.12 1413.27 71.67 o -4 5 1 0.12 0.00 13.87 o -3 5 1 885.90 877.17 40.23 o -2 5 1 281.26 280.56 22.72 o -1 5 1 9500.75 9617.70 298.67 o 0 5 1 19.59 39.54 8.14 o 1 5 1 18500.46 18240.43 564.31 o 2 5 1 303.75 323.08 19.51 o 3 5 1 1607.57 1742.82 69.53 o 4 5 1 397.05 357.90 28.93 o 5 5 1 70.32 59.68 23.47 o 6 5 1 11.34 29.28 23.12 o 7 5 1 269.84 293.16 45.07 o 8 5 1 0.51 0.00 30.25 o -8 6 1 0.60 0.00 30.89 o -7 6 1 65.09 40.65 28.18 o -6 6 1 68.01 58.48 25.39 o -5 6 1 285.52 274.07 28.96 o -4 6 1 6.97 0.00 15.27 o -3 6 1 37.95 32.78 14.36 o -2 6 1 360.38 392.55 23.02 o -1 6 1 242.70 230.63 14.12 o 0 6 1 44.73 66.92 9.15 o 1 6 1 98.15 91.34 10.23 o 2 6 1 1.65 0.00 7.11 o 3 6 1 0.32 11.58 13.79 o 4 6 1 4.18 0.00 16.61 o 5 6 1 207.00 201.82 24.59 o 6 6 1 1.96 0.00 23.98 o 7 6 1 69.50 95.92 29.57 o -7 7 1 74.22 73.59 30.77 o -6 7 1 11.80 39.76 26.50 o -5 7 1 38.78 30.84 23.03 o -4 7 1 31.37 24.38 20.33 o -3 7 1 6543.82 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