#------------------------------------------------------------------------------ #$Date: 2016-04-02 21:38:41 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180794 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/25/2012562.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_2012562_Fobs loop_ _publ_author_name 'H\"orner, Manfredo' 'Casagrande, Ivan C.' 'Bordinhao, Jairo' 'M\"ossmer, C\"acilia M.' _publ_section_title ; 1,3-Bis(2,4-dibromophenyl)triazene ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o193 _journal_page_last o194 _journal_volume 58 _journal_year 2002 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 90.080 _cell_angle_gamma 90.000 _cell_length_a 10.7010 _cell_length_b 9.9490 _cell_length_c 13.8880 _exptl_crystal_F_000 960.00 _reflns_d_resolution_high 0.8107 _cod_data_source_file da1213Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' I in P 21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 320.19 _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+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -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 8172.20 10370.55 154.93 o 4 0 0 97482.68 116668.73 1013.56 o 6 0 0 1119.05 1320.75 44.59 o 8 0 0 7908.33 9151.15 190.95 o 10 0 0 199.11 130.96 167.46 o 12 0 0 55.56 115.34 179.47 o 2 1 0 8885.95 9945.60 124.66 o 3 1 0 35526.09 41367.64 1508.85 o 4 1 0 299.99 345.73 40.31 o 5 1 0 37.04 22.93 65.65 o 6 1 0 10372.92 11982.72 195.21 o 7 1 0 16404.83 18804.55 406.53 o 8 1 0 1318.14 1391.42 42.09 o 9 1 0 6636.11 7527.31 171.70 o 10 1 0 13477.28 14123.82 417.51 o 11 1 0 1557.80 1563.43 58.64 o 12 1 0 11.44 -69.79 91.74 o 13 1 0 3555.03 3288.87 80.87 o 0 2 0 677.16 652.79 39.19 o 1 2 0 26777.32 25650.13 259.91 o 2 2 0 1383.68 1583.46 52.72 o 3 2 0 16819.98 18015.60 520.63 o 4 2 0 1874.92 2310.35 146.99 o 5 2 0 9176.90 10124.13 206.50 o 6 2 0 751.57 838.26 55.58 o 7 2 0 7023.90 7798.83 169.09 o 8 2 0 1089.81 1300.67 66.98 o 9 2 0 15.43 -137.17 137.17 o 10 2 0 92.13 -119.37 135.03 o 11 2 0 4.45 -106.02 167.88 o 12 2 0 222.30 70.80 95.48 o 13 2 0 499.32 366.94 125.10 o 1 3 0 39.09 87.04 59.67 o 2 3 0 4515.22 4730.24 187.59 o 3 3 0 2785.52 3030.95 67.68 o 4 3 0 15848.36 17096.17 266.74 o 5 3 0 43.92 95.85 56.49 o 6 3 0 16.53 -101.65 108.79 o 7 3 0 481.94 546.24 62.09 o 8 3 0 7417.09 8354.47 172.85 o 9 3 0 147.48 -63.89 155.52 o 10 3 0 95.32 40.40 100.33 o 11 3 0 194.00 30.42 119.15 o 12 3 0 2346.70 2200.17 116.52 o 0 4 0 694.67 664.33 50.49 o 1 4 0 295.55 349.31 39.89 o 2 4 0 695.72 805.51 142.99 o 3 4 0 2582.01 2482.46 59.96 o 4 4 0 21.31 -71.76 89.91 o 5 4 0 8800.36 9584.85 199.09 o 6 4 0 219.66 98.77 76.95 o 7 4 0 14818.87 15511.80 754.41 o 8 4 0 3.10 -167.63 234.54 o 9 4 0 4646.82 5034.02 129.41 o 10 4 0 32.25 -9.48 177.16 o 11 4 0 6423.39 5924.59 585.77 o 12 4 0 82.21 139.64 138.63 o 1 5 0 4473.03 4448.90 95.64 o 2 5 0 499.81 541.64 38.76 o 3 5 0 615.24 523.29 45.28 o 4 5 0 9657.86 9648.42 258.49 o 5 5 0 1151.37 1257.57 61.39 o 6 5 0 1897.41 1872.43 102.50 o 7 5 0 277.46 330.00 113.27 o 8 5 0 6699.92 7024.82 153.78 o 9 5 0 635.32 679.79 262.91 o 10 5 0 954.66 1110.91 97.41 o 11 5 0 29.55 -322.34 448.97 o 12 5 0 1507.31 1557.27 281.91 o 0 6 0 2371.07 2352.86 87.20 o 1 6 0 6912.49 6718.13 137.11 o 2 6 0 1183.24 1031.98 133.81 o 3 6 0 1136.17 1093.42 54.31 o 4 6 0 1356.06 1257.26 61.24 o 5 6 0 3558.01 3569.34 86.91 o 6 6 0 454.35 427.14 60.81 o 7 6 0 30.27 -27.84 138.40 o 8 6 0 571.67 666.21 80.91 o 9 6 0 352.16 255.03 83.07 o 10 6 0 28.67 8.26 162.23 o 11 6 0 422.77 362.47 106.57 o 1 7 0 256.07 45.90 104.54 o 2 7 0 1204.33 1305.64 61.62 o 3 7 0 1774.48 1921.01 68.96 o 4 7 0 1295.82 1258.79 111.33 o 5 7 0 1752.80 1859.86 76.55 o 6 7 0 1174.57 1452.00 78.65 o 7 7 0 511.68 644.23 77.26 o 8 7 0 1159.21 1021.94 92.04 o 9 7 0 1764.18 1831.79 165.64 o 10 7 0 557.93 718.04 259.67 o 0 8 0 26723.32 25664.58 631.73 o 1 8 0 76.24 -28.37 115.94 o 2 8 0 366.43 371.88 73.49 o 3 8 0 2.40 -34.49 118.02 o 4 8 0 13790.57 14490.91 319.91 o 5 8 0 94.01 -82.23 178.53 o 6 8 0 71.66 34.96 146.40 o 7 8 0 821.76 729.97 89.56 o 8 8 0 1065.96 979.48 131.87 o 9 8 0 125.15 -124.28 124.28 o 10 8 0 36.04 26.95 275.97 o 1 9 0 2268.05 2240.88 89.27 o 2 9 0 764.90 680.86 73.47 o 3 9 0 6168.57 6153.75 220.72 o 4 9 0 554.75 593.54 72.94 o 5 9 0 6.81 48.19 88.53 o 6 9 0 3568.01 3759.25 123.58 o 7 9 0 3790.34 3627.92 240.84 o 8 9 0 223.41 -150.66 196.38 o 0 10 0 128.19 12.59 95.21 o 1 10 0 1946.17 1976.82 95.18 o 2 10 0 15.64 150.81 68.05 o 3 10 0 3089.15 3126.17 113.57 o 4 10 0 542.53 471.93 76.91 o 5 10 0 59.10 -52.23 164.97 o 6 10 0 13.24 104.28 124.27 o 7 10 0 1778.35 1714.45 114.73 o 1 11 0 221.84 303.11 216.36 o 2 11 0 207.51 201.19 106.36 o 3 11 0 2.68 -162.86 162.86 o 4 11 0 416.75 102.77 202.38 o 5 11 0 4.43 -110.87 187.28 o 0 12 0 181.85 -72.49 299.27 o 1 12 0 909.95 887.37 99.11 o 2 12 0 812.87 871.10 99.83 o -13 0 1 2971.07 3168.88 167.82 o -11 0 1 978.22 906.29 114.74 o -9 0 1 10857.75 11769.48 360.35 o -7 0 1 445.34 496.75 72.61 o -5 0 1 6576.13 8193.29 229.37 o -3 0 1 105.52 76.14 156.52 o 3 0 1 78224.82 84043.37 510.04 o 5 0 1 1792.11 2006.75 58.84 o 7 0 1 50268.35 54419.89 650.09 o 9 0 1 546.34 806.14 76.26 o 11 0 1 8780.49 9487.23 283.74 o 13 0 1 752.57 974.66 118.15 o -13 1 1 25.90 -29.46 106.43 o -12 1 1 5120.80 4992.83 123.99 o -11 1 1 3807.54 3793.16 109.93 o -10 1 1 2181.20 2341.78 87.53 o -9 1 1 148.01 223.79 57.32 o -8 1 1 2417.13 2934.75 75.96 o -7 1 1 11785.27 13403.42 568.83 o -6 1 1 6792.11 7904.89 167.86 o -5 1 1 16.90 44.24 52.06 o -4 1 1 512.11 662.49 129.98 o -3 1 1 21691.60 24086.47 240.73 o -2 1 1 8266.61 9088.45 302.68 o -1 1 1 4910.68 5644.01 174.88 o 1 1 1 3524.09 3983.52 77.29 o 2 1 1 1356.38 1455.90 42.90 o 3 1 1 6194.83 7275.44 176.88 o 4 1 1 35869.30 39107.33 818.20 o 5 1 1 2151.27 2443.15 107.50 o 6 1 1 2795.12 3228.19 178.82 o 7 1 1 1136.79 1337.78 62.49 o 8 1 1 11078.94 12044.16 619.61 o 9 1 1 5155.25 5795.32 212.07 o 10 1 1 5398.04 5615.37 133.22 o 11 1 1 27.12 -43.31 138.75 o 12 1 1 2.64 -10.11 83.59 o 13 1 1 2033.63 2081.77 103.09 o -12 2 1 58.34 307.16 112.04 o -11 2 1 224.08 185.23 107.92 o -10 2 1 3055.56 3322.70 146.40 o -9 2 1 3462.35 3886.52 144.05 o -8 2 1 66.81 4.83 80.26 o -7 2 1 95.22 84.03 71.55 o -6 2 1 3862.53 4095.18 135.81 o -5 2 1 38074.92 41813.91 583.36 o -4 2 1 686.38 943.24 60.02 o -3 2 1 500.31 508.75 52.37 o -2 2 1 6513.61 7597.22 218.07 o -1 2 1 37522.90 33230.02 372.94 o 0 2 1 8570.21 8489.03 210.30 o 1 2 1 1533.04 1477.29 61.08 o 2 2 1 16540.55 16446.25 344.11 o 3 2 1 5842.23 5742.99 169.47 o 4 2 1 338.59 9.41 156.05 o 5 2 1 155.57 264.08 54.96 o 6 2 1 20852.96 23305.13 518.52 o 7 2 1 8.44 178.29 65.55 o 8 2 1 2453.22 2674.61 108.86 o 9 2 1 483.52 438.61 89.56 o 10 2 1 2351.30 2497.85 124.39 o 11 2 1 2134.52 2173.16 128.16 o 12 2 1 904.18 935.71 120.04 o -12 3 1 1085.61 1388.91 140.99 o -11 3 1 778.33 681.39 131.45 o -10 3 1 2628.66 2609.29 146.75 o -9 3 1 565.53 376.24 105.09 o -8 3 1 9636.36 9910.66 308.10 o -7 3 1 2351.82 2479.37 109.92 o -6 3 1 201.91 196.53 68.02 o -5 3 1 2717.82 2982.12 93.44 o -4 3 1 23541.37 25012.25 452.85 o -3 3 1 2368.56 2402.76 72.14 o -2 3 1 622.14 562.30 51.66 o -1 3 1 44266.82 43587.65 498.75 o 0 3 1 11481.91 10803.29 258.67 o 1 3 1 789.96 787.19 59.67 o 2 3 1 15335.41 15007.80 347.87 o 3 3 1 21476.56 21367.22 448.14 o 4 3 1 819.38 1008.67 81.44 o 5 3 1 2725.21 2854.43 116.51 o 6 3 1 5677.22 5875.62 184.18 o 7 3 1 1817.74 1800.69 127.33 o 8 3 1 1419.30 1245.69 124.04 o 9 3 1 2060.13 2155.62 141.81 o 10 3 1 355.64 306.21 111.68 o 11 3 1 1.40 136.51 235.02 o 12 3 1 672.93 626.79 133.45 o -12 4 1 202.71 -267.85 267.85 o -11 4 1 802.51 750.00 127.69 o -10 4 1 202.07 303.86 101.68 o -9 4 1 40.85 0.00 196.53 o -8 4 1 15173.13 15153.84 424.49 o -7 4 1 518.01 71.20 184.06 o -6 4 1 447.84 461.20 76.02 o -5 4 1 1442.76 1517.77 78.26 o -4 4 1 49827.73 49955.30 672.45 o -3 4 1 8.84 -4.94 49.78 o -2 4 1 877.90 807.08 59.08 o -1 4 1 1789.93 1926.61 68.49 o 0 4 1 59690.09 51627.36 607.49 o 1 4 1 1.34 28.48 48.72 o 2 4 1 170.56 24.36 127.69 o 3 4 1 761.89 883.22 69.20 o 4 4 1 5980.90 5849.26 172.41 o 5 4 1 406.44 520.05 82.03 o 6 4 1 352.35 342.46 96.97 o 7 4 1 7.05 72.73 234.66 o 8 4 1 1328.70 1381.50 129.33 o 9 4 1 522.71 645.50 141.57 o 10 4 1 388.58 267.14 144.75 o 11 4 1 18.89 127.69 263.73 o 12 4 1 4876.26 4504.48 236.07 o -11 5 1 1738.19 1645.11 149.81 o -10 5 1 1804.22 2032.88 142.28 o -9 5 1 656.51 567.83 106.39 o -7 5 1 5434.69 5339.45 156.05 o -6 5 1 150.13 168.05 73.67 o -5 5 1 2986.73 2737.57 106.27 o -4 5 1 471.86 391.65 69.20 o -3 5 1 5763.41 6231.97 190.06 o -2 5 1 3804.47 3953.13 115.68 o -1 5 1 24270.07 23894.49 463.91 o 0 5 1 1908.82 1751.26 71.67 o 1 5 1 1665.45 1706.07 69.90 o 2 5 1 16954.57 17825.51 452.61 o 3 5 1 26294.13 25646.57 550.17 o 4 5 1 837.35 945.36 81.79 o 5 5 1 833.41 996.67 90.62 o 6 5 1 8436.94 9092.75 271.26 o 7 5 1 4439.77 4786.69 179.70 o 8 5 1 587.51 538.17 128.86 o 9 5 1 2430.57 2600.82 176.06 o 10 5 1 2550.49 2485.14 203.71 o 11 5 1 0.72 -28.95 332.34 o 12 5 1 183.07 362.11 166.17 o -11 6 1 1004.09 838.50 141.81 o -10 6 1 1358.44 1100.94 137.81 o -9 6 1 1239.83 1412.45 122.04 o -8 6 1 10.85 -158.52 203.01 o -7 6 1 1919.59 1854.82 120.86 o -6 6 1 1151.01 1224.15 98.50 o -5 6 1 7592.28 8095.50 245.02 o -4 6 1 619.40 704.81 77.20 o -3 6 1 672.89 697.51 74.26 o -2 6 1 428.27 440.96 67.55 o -1 6 1 14786.05 14574.84 406.83 o 0 6 1 2225.60 1890.83 84.26 o 1 6 1 394.60 415.19 64.37 o 2 6 1 5117.29 5251.54 156.17 o 3 6 1 12926.37 12923.26 372.82 o 4 6 1 1143.52 1179.20 96.15 o 5 6 1 263.70 233.13 88.97 o 6 6 1 7967.31 8087.14 248.43 o 7 6 1 463.83 541.11 119.80 o 8 6 1 408.05 432.96 131.81 o 9 6 1 823.12 1044.21 147.46 o 10 6 1 2440.55 2537.98 187.71 o 11 6 1 200.42 -355.41 355.41 o -10 7 1 75.16 167.82 130.51 o -9 7 1 748.44 547.58 132.28 o -8 7 1 1534.11 1597.09 134.04 o -7 7 1 3769.66 3930.42 158.17 o -6 7 1 583.96 723.76 102.50 o -5 7 1 205.16 379.53 82.97 o -4 7 1 50.88 165.35 76.61 o -3 7 1 425.04 437.43 76.61 o -2 7 1 4320.81 4213.68 132.16 o -1 7 1 3884.08 3506.64 119.33 o 0 7 1 3481.17 3179.83 115.80 o 1 7 1 417.88 562.30 74.73 o 2 7 1 3634.22 3638.33 125.92 o 3 7 1 4626.23 4498.83 149.46 o 4 7 1 5575.65 5232.59 154.17 o 5 7 1 2305.42 2374.51 129.33 o 6 7 1 456.49 426.72 110.51 o 7 7 1 2158.75 1855.64 157.34 o 8 7 1 2119.05 1917.31 157.81 o 9 7 1 2327.36 2468.54 182.65 o 10 7 1 119.36 -83.56 308.80 o -9 8 1 2576.65 2803.59 168.64 o -8 8 1 215.09 315.39 121.69 o -7 8 1 244.46 354.94 108.62 o -6 8 1 40.67 196.65 90.03 o -5 8 1 710.76 594.66 104.27 o -4 8 1 67.47 -105.80 187.71 o -3 8 1 580.53 -15.65 103.80 o -2 8 1 2717.07 2409.11 116.27 o -1 8 1 14.38 -96.74 168.29 o 0 8 1 562.38 673.27 84.73 o 1 8 1 1027.52 876.04 96.97 o 2 8 1 1863.23 1688.77 112.15 o 3 8 1 8704.20 8527.63 237.02 o 4 8 1 303.19 348.70 100.27 o 5 8 1 408.95 -36.36 244.43 o 6 8 1 1393.10 1484.59 131.92 o 7 8 1 7659.36 8419.95 253.49 o 8 8 1 79.66 121.80 285.97 o 9 8 1 635.01 611.37 162.99 o -8 9 1 320.41 21.89 269.26 o -7 9 1 1314.25 1580.03 138.16 o -6 9 1 551.10 607.25 114.04 o -5 9 1 425.17 356.82 96.97 o -4 9 1 286.72 295.39 103.92 o -3 9 1 3701.79 3740.24 153.34 o -2 9 1 1012.09 1169.43 109.56 o -1 9 1 1286.92 1294.76 115.33 o 0 9 1 8119.24 7687.25 231.96 o 1 9 1 3821.99 4229.10 157.93 o 2 9 1 17.72 -11.65 91.56 o 3 9 1 12.45 87.32 93.79 o 4 9 1 5216.87 5631.31 186.06 o 5 9 1 8.00 -40.37 197.24 o 6 9 1 624.45 538.64 129.22 o 7 9 1 650.60 533.70 139.81 o 8 9 1 1572.70 1816.69 177.59 o -7 10 1 9.96 15.77 128.28 o -6 10 1 2183.00 2210.46 167.11 o -5 10 1 3067.05 3331.64 167.11 o -4 10 1 327.06 81.91 273.97 o -3 10 1 35.06 -18.36 102.97 o -2 10 1 1118.78 921.82 127.57 o -1 10 1 493.12 680.69 111.68 o 0 10 1 544.43 567.83 115.33 o 1 10 1 208.72 312.57 99.21 o 2 10 1 35.34 40.60 99.91 o 3 10 1 2.30 -101.21 210.77 o 4 10 1 489.55 146.99 257.85 o 5 10 1 52.76 110.51 228.66 o 6 10 1 436.36 -96.38 277.85 o 7 10 1 933.08 640.44 153.58 o -5 11 1 51.74 -282.21 282.21 o -4 11 1 1210.96 1187.43 144.87 o -3 11 1 353.18 67.43 266.44 o -2 11 1 1790.75 1893.54 148.64 o -1 11 1 492.39 274.20 123.22 o 0 11 1 475.01 619.02 114.98 o 1 11 1 265.57 253.02 120.74 o 2 11 1 1282.63 840.38 144.99 o 3 11 1 588.22 659.27 130.86 o 4 11 1 17.61 181.82 116.04 o 5 11 1 1144.92 1017.62 159.46 o -2 12 1 14.39 -222.42 299.27 o -1 12 1 354.47 48.49 288.56 o 0 12 1 833.29 951.24 151.22 o 1 12 1 7.64 179.59 125.33 o 2 12 1 82.87 -286.68 286.68 o -12 0 2 168.41 -51.43 281.38 o -10 0 2 2110.14 2304.26 141.57 o -8 0 2 6864.21 7208.16 213.71 o -6 0 2 5.19 -159.93 221.01 o -4 0 2 9186.39 9728.25 261.26 o -2 0 2 163.91 203.36 35.07 o 2 0 2 629.62 897.22 33.66 o 4 0 2 3.89 24.01 34.48 o 6 0 2 1425.20 1646.64 63.20 o 8 0 2 1141.70 1204.62 71.91 o 10 0 2 84.82 157.93 75.08 o 12 0 2 451.57 622.43 101.68 o -13 1 2 160.62 94.90 343.23 o -12 1 2 1025.38 1141.09 96.27 o -11 1 2 11.40 -103.76 121.33 o -10 1 2 42.91 180.15 149.05 o -9 1 2 38.21 178.40 66.23 o -8 1 2 8620.11 8668.03 277.62 o -7 1 2 38.92 -81.69 128.36 o -6 1 2 6282.77 6634.38 505.92 o -5 1 2 5018.95 5701.08 151.40 o -4 1 2 27140.35 29178.00 1215.44 o -3 1 2 262.63 271.76 36.07 o -2 1 2 83.88 165.32 40.48 o -1 1 2 24854.35 23433.64 406.19 o 0 1 2 101.64 99.67 22.48 o 1 1 2 70.63 78.47 19.67 o 2 1 2 1784.60 1703.39 32.23 o 3 1 2 9890.14 10348.88 162.52 o 4 1 2 1060.89 1062.75 37.78 o 5 1 2 2104.60 2476.78 51.31 o 6 1 2 70.20 84.18 31.74 o 7 1 2 44.09 73.80 44.19 o 8 1 2 5595.71 6007.42 236.37 o 9 1 2 58.88 61.55 58.97 o 10 1 2 3720.97 3921.25 181.59 o 11 1 2 1630.54 1628.61 78.76 o 12 1 2 3060.02 2840.70 98.47 o 13 1 2 3.60 -157.24 157.24 o -12 2 2 41.29 37.54 267.97 o -11 2 2 68.28 68.61 236.78 o -10 2 2 3479.62 3548.89 157.70 o -9 2 2 6778.43 6765.55 197.12 o -8 2 2 60.08 103.92 92.26 o -7 2 2 2041.86 2259.18 108.03 o -6 2 2 83.76 33.19 74.73 o -5 2 2 13786.80 15069.70 394.71 o -4 2 2 2164.99 2559.28 88.38 o -3 2 2 3774.44 4024.21 126.04 o -2 2 2 102520.21 91985.88 767.30 o -1 2 2 25778.30 23687.36 394.95 o 0 2 2 3600.16 3461.09 101.09 o 1 2 2 755.42 512.99 61.08 o 2 2 2 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