#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/00/2210028.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_2210028_Fobs loop_ _publ_author_name 'Bhosekar, Gaurav' 'Jess, Inke' 'N\"ather, Christian' _publ_section_title ; Dibromobis(pyridazine-\kN)zinc(II) ; _journal_coeditor_code XU2073 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1859 _journal_page_last m1860 _journal_volume 62 _journal_year 2006 _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 8.8914 _cell_length_b 9.7191 _cell_length_c 13.8189 _exptl_crystal_F_000 736.00 _reflns_d_resolution_high 0.7564 _[local]_cod_data_source_file xu2073Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ZnBr2(pyridazine) in P2(1)2(1)2(1) (BLZ23)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 260.00 _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 4 0 0 3576.95 3063.04 110.66 o 6 0 0 2565.50 2547.55 119.21 o 8 0 0 7442.78 8500.38 156.47 o 10 0 0 8208.16 8286.76 162.49 o 1 1 0 2769.10 2389.81 148.03 o 2 1 0 8917.65 7436.55 182.85 o 3 1 0 19559.50 18185.41 226.54 o 4 1 0 10926.37 10044.94 904.63 o 5 1 0 8943.44 8446.43 105.53 o 6 1 0 175.92 188.11 71.65 o 7 1 0 3161.63 3097.86 223.86 o 8 1 0 329.91 430.85 65.97 o 9 1 0 2280.48 2379.66 71.01 o 10 1 0 9.29 48.24 83.52 o 11 1 0 983.89 938.49 87.33 o 0 2 0 19646.58 18031.70 331.24 o 1 2 0 196.86 128.59 56.13 o 2 2 0 3774.15 3175.52 168.15 o 3 2 0 257.84 188.45 66.37 o 4 2 0 1324.48 1084.04 56.78 o 5 2 0 194.83 240.01 60.42 o 6 2 0 2341.42 2516.74 79.70 o 7 2 0 1047.69 1029.23 66.68 o 8 2 0 2.35 18.08 70.29 o 9 2 0 689.16 725.42 68.62 o 10 2 0 1710.70 1827.95 87.08 o 11 2 0 3.57 -21.06 93.85 o 1 3 0 1506.12 1167.59 52.58 o 2 3 0 13498.70 12181.71 263.74 o 3 3 0 109.50 110.23 52.34 o 4 3 0 10700.69 8895.22 132.38 o 5 3 0 1037.53 928.77 79.26 o 6 3 0 42.31 64.26 70.08 o 7 3 0 3.81 12.35 92.36 o 8 3 0 469.54 388.76 111.16 o 9 3 0 187.22 352.10 125.08 o 10 3 0 1037.23 1037.24 122.97 o 11 3 0 15.08 -162.10 162.10 o 0 4 0 25333.38 24471.25 223.41 o 1 4 0 949.98 848.75 55.90 o 2 4 0 6552.85 5567.59 82.47 o 3 4 0 2473.92 2132.00 69.04 o 4 4 0 455.57 457.39 77.76 o 5 4 0 3772.08 3873.55 95.07 o 6 4 0 554.41 459.26 101.18 o 7 4 0 3024.78 3373.11 127.89 o 8 4 0 1795.21 1698.02 84.09 o 9 4 0 353.22 419.31 88.62 o 10 4 0 2541.79 2489.62 109.88 o 11 4 0 322.77 551.42 155.97 o 1 5 0 9123.22 8843.22 134.82 o 2 5 0 3724.08 3442.02 72.71 o 3 5 0 1969.97 2240.76 82.50 o 4 5 0 1708.93 1767.77 88.15 o 5 5 0 532.36 447.87 74.87 o 6 5 0 375.57 435.42 97.28 o 7 5 0 43.97 113.74 78.70 o 8 5 0 1346.33 1487.67 109.89 o 9 5 0 733.82 856.76 125.92 o 10 5 0 258.01 76.05 140.13 o 0 6 0 25061.45 28477.96 217.99 o 1 6 0 1278.53 1162.17 73.99 o 2 6 0 12434.58 13275.23 105.87 o 3 6 0 2333.53 2330.50 69.74 o 4 6 0 2618.18 2670.40 94.82 o 5 6 0 116.20 103.69 99.44 o 6 6 0 1067.14 966.51 119.29 o 7 6 0 352.38 334.69 78.55 o 8 6 0 1539.99 1608.70 95.69 o 9 6 0 508.48 570.71 104.15 o 10 6 0 1941.98 1575.94 167.91 o 1 7 0 19081.71 20641.37 127.69 o 2 7 0 2834.20 2701.72 90.04 o 3 7 0 12376.44 13175.11 520.39 o 4 7 0 1563.75 1542.78 71.83 o 5 7 0 2088.16 2245.40 94.07 o 6 7 0 7.54 -27.98 110.73 o 7 7 0 1566.55 1619.28 98.52 o 8 7 0 94.57 123.75 124.67 o 9 7 0 3621.36 3890.32 155.75 o 0 8 0 1725.45 1767.83 99.15 o 1 8 0 1007.52 1124.30 53.81 o 2 8 0 1249.73 1231.94 53.55 o 3 8 0 2178.66 2437.29 78.16 o 4 8 0 1640.33 1870.24 85.52 o 5 8 0 147.96 204.00 81.35 o 6 8 0 1803.42 1945.39 100.53 o 7 8 0 356.12 458.41 90.85 o 8 8 0 267.90 353.38 148.77 o 9 8 0 518.22 461.44 119.58 o 1 9 0 1234.43 1239.80 61.31 o 2 9 0 172.17 183.53 55.65 o 3 9 0 38.58 148.43 112.40 o 4 9 0 128.86 95.62 60.64 o 5 9 0 1788.06 1473.88 560.13 o 6 9 0 2.16 2.68 90.92 o 7 9 0 572.05 794.26 107.69 o 8 9 0 58.77 396.07 168.52 o 0 10 0 3068.77 3157.48 103.61 o 1 10 0 1522.12 1491.23 59.81 o 2 10 0 2158.83 2184.65 71.82 o 3 10 0 3470.00 3716.86 99.41 o 4 10 0 758.90 748.64 87.01 o 5 10 0 702.23 312.12 317.26 o 6 10 0 469.45 220.97 153.98 o 7 10 0 11.69 -17.26 176.03 o 1 11 0 9214.77 9040.63 392.81 o 2 11 0 0.21 82.60 76.61 o 3 11 0 3941.18 3978.72 191.92 o 4 11 0 176.09 49.99 86.15 o 5 11 0 251.22 89.07 92.34 o 6 11 0 25.34 156.62 122.95 o 0 12 0 27.03 94.85 89.94 o 1 12 0 310.94 254.26 84.16 o 2 12 0 5.66 -7.31 92.00 o 3 12 0 1159.06 630.73 487.59 o 4 12 0 92.86 90.65 132.09 o 1 0 1 5609.01 4604.37 141.34 o 2 0 1 145.94 105.25 68.62 o 3 0 1 8569.27 6952.10 159.22 o 4 0 1 329.44 394.01 78.02 o 5 0 1 326.39 270.43 71.39 o 6 0 1 1294.72 1257.64 109.81 o 7 0 1 1004.66 985.11 71.28 o 8 0 1 2792.88 3008.83 91.41 o 9 0 1 865.16 886.06 76.41 o 10 0 1 1010.67 1076.77 88.82 o 11 0 1 252.63 217.10 96.31 o -11 1 1 2820.26 2730.88 96.74 o -10 1 1 310.97 296.05 70.08 o -9 1 1 4089.93 4161.65 90.23 o -8 1 1 344.58 303.97 79.61 o -7 1 1 1740.96 1631.31 75.16 o -6 1 1 1792.32 1889.28 112.77 o -5 1 1 2012.08 1784.67 70.45 o -4 1 1 1999.45 1589.31 75.42 o -3 1 1 14942.06 14586.47 202.72 o -2 1 1 85.70 58.13 68.00 o -1 1 1 16523.65 15837.50 338.53 o 0 1 1 3549.98 2736.14 97.80 o 1 1 1 17115.32 15960.29 344.65 o 2 1 1 100.57 96.28 65.15 o 3 1 1 14972.78 14351.61 310.04 o 4 1 1 2004.97 1879.72 120.35 o 5 1 1 1744.01 1676.22 107.13 o 6 1 1 1688.48 1779.60 79.56 o 7 1 1 1523.03 1490.23 75.86 o 8 1 1 300.61 246.49 68.61 o 9 1 1 3969.92 3935.38 270.62 o 10 1 1 300.75 339.88 92.54 o 11 1 1 2895.12 2916.13 115.94 o -11 2 1 755.24 756.34 95.03 o -10 2 1 475.76 486.83 79.77 o -9 2 1 707.39 663.66 69.05 o -8 2 1 852.19 863.59 58.84 o -7 2 1 618.82 540.92 60.81 o -6 2 1 625.13 654.89 74.58 o -5 2 1 1895.40 1928.14 102.10 o -4 2 1 1533.65 1244.93 64.35 o -3 2 1 10221.13 9651.71 194.35 o -2 2 1 4980.13 4352.56 274.26 o -1 2 1 8686.48 7562.41 129.01 o 0 2 1 11161.45 9623.21 140.92 o 1 2 1 9183.68 8058.80 127.90 o 2 2 1 4502.38 4044.37 86.48 o 4 2 1 1302.56 1103.72 185.20 o 5 2 1 1936.26 1830.24 110.95 o 6 2 1 766.35 734.24 81.30 o 7 2 1 494.02 503.40 60.16 o 8 2 1 1017.11 1109.97 89.37 o 9 2 1 487.91 504.86 66.76 o 10 2 1 500.77 463.09 68.66 o 11 2 1 708.31 627.47 106.70 o -11 3 1 1274.68 1123.83 118.61 o -10 3 1 586.33 618.30 133.47 o -9 3 1 943.27 1025.68 94.22 o -8 3 1 2995.78 3045.79 172.52 o -7 3 1 52.65 14.59 59.50 o -6 3 1 8379.35 8727.63 120.16 o -5 3 1 972.24 977.72 69.54 o -4 3 1 18596.14 18029.06 254.73 o -3 3 1 1474.86 1309.73 58.03 o -2 3 1 24102.84 24348.64 235.87 o -1 3 1 11679.66 10524.91 213.69 o 0 3 1 13114.64 12328.07 320.10 o 1 3 1 11742.82 10871.18 123.04 o 2 3 1 24570.83 25106.95 495.46 o 3 3 1 1491.70 1348.27 90.67 o 4 3 1 18945.42 18130.06 169.83 o 5 3 1 1005.93 929.65 78.92 o 6 3 1 7625.32 7884.24 134.73 o 7 3 1 40.08 -10.39 92.95 o 8 3 1 2698.70 2832.45 90.75 o 9 3 1 961.60 1077.84 128.47 o 10 3 1 661.00 729.81 88.73 o 11 3 1 1257.54 1343.92 118.02 o -11 4 1 354.71 244.79 159.18 o -10 4 1 459.07 234.77 143.84 o -9 4 1 1030.24 1065.15 128.15 o -8 4 1 1040.42 1120.03 79.84 o -7 4 1 7242.57 7592.34 116.74 o -6 4 1 1432.29 1401.02 104.94 o -5 4 1 14509.94 15646.44 642.47 o -4 4 1 347.26 288.88 68.33 o -3 4 1 10989.87 9906.59 101.31 o -2 4 1 1701.31 1517.71 48.54 o -1 4 1 5967.24 5194.31 120.71 o 0 4 1 2841.01 2546.47 51.46 o 1 4 1 4995.56 4485.37 84.51 o 2 4 1 1594.91 1453.07 47.39 o 3 4 1 10037.37 9278.79 146.15 o 4 4 1 338.28 282.59 76.16 o 5 4 1 14490.59 14434.30 141.77 o 6 4 1 1392.33 1420.16 76.66 o 7 4 1 7054.88 7732.82 141.63 o 8 4 1 1126.27 1018.29 110.77 o 9 4 1 1162.65 1444.38 128.18 o 10 4 1 388.10 393.61 143.24 o 11 4 1 373.31 362.72 156.64 o -10 5 1 1070.67 910.45 142.28 o -9 5 1 2367.23 2455.70 95.89 o -8 5 1 348.54 365.23 75.61 o -7 5 1 212.42 167.86 79.52 o -6 5 1 55.94 -14.45 95.12 o -5 5 1 417.73 410.83 100.44 o -4 5 1 3218.95 3374.39 97.24 o -3 5 1 8500.90 9001.69 88.55 o -2 5 1 7800.40 7190.65 74.89 o -1 5 1 25849.02 25972.30 210.89 o 0 5 1 8562.28 7875.24 72.24 o 1 5 1 25589.87 24982.28 157.74 o 2 5 1 7724.02 7291.96 123.45 o 3 5 1 8579.32 9058.33 106.29 o 4 5 1 2926.60 3188.61 86.85 o 5 5 1 751.64 656.99 73.73 o 6 5 1 65.67 109.56 93.74 o 7 5 1 375.30 468.81 112.58 o 8 5 1 518.96 513.07 77.53 o 9 5 1 2289.19 2280.43 131.70 o 10 5 1 1051.97 969.35 142.08 o -10 6 1 1858.87 2114.00 165.85 o -9 6 1 376.95 440.17 102.68 o -8 6 1 2117.34 2045.07 98.48 o -7 6 1 51.95 126.03 106.81 o -6 6 1 1380.41 1409.66 87.31 o -5 6 1 652.11 633.06 100.15 o -4 6 1 1126.43 1235.24 96.54 o -3 6 1 1882.50 1854.02 57.65 o -2 6 1 6159.96 6422.64 105.61 o -1 6 1 2993.36 3028.92 68.61 o 0 6 1 18765.25 20554.47 221.36 o 1 6 1 2885.15 2905.99 80.21 o 2 6 1 6098.72 5970.87 120.12 o 3 6 1 1972.35 1971.85 69.73 o 4 6 1 908.72 1014.61 121.32 o 5 6 1 745.15 681.64 100.83 o 6 6 1 1219.37 1314.31 86.96 o 7 6 1 80.50 133.03 107.54 o 8 6 1 2111.35 2281.38 99.07 o 9 6 1 336.13 449.30 103.79 o 10 6 1 1846.67 1686.10 123.37 o -9 7 1 1802.99 1890.82 106.59 o -8 7 1 1339.21 1302.07 128.41 o -7 7 1 1889.40 1927.89 98.58 o -6 7 1 2935.46 2669.45 91.50 o -5 7 1 1010.07 847.90 119.28 o -4 7 1 4826.24 4885.95 166.17 o -3 7 1 145.64 176.20 48.94 o -2 7 1 3259.41 3375.68 74.31 o -1 7 1 3407.25 3551.61 78.52 o 0 7 1 139.94 174.17 66.40 o 1 7 1 3643.36 3603.27 175.11 o 2 7 1 3722.77 4103.08 155.14 o 3 7 1 201.43 261.41 107.90 o 4 7 1 5026.57 4966.00 76.74 o 5 7 1 948.91 1104.19 140.97 o 6 7 1 2683.97 2644.84 122.47 o 7 7 1 1870.11 1927.82 102.58 o 8 7 1 1248.74 1300.69 92.95 o 9 7 1 1736.97 1987.63 106.64 o -9 8 1 46.84 -166.23 166.23 o -8 8 1 295.53 267.33 103.91 o -7 8 1 764.29 641.73 130.05 o -6 8 1 19.90 97.72 93.93 o -5 8 1 1823.74 1968.90 117.80 o -4 8 1 356.15 452.55 82.06 o -3 8 1 2223.16 2316.65 78.04 o -2 8 1 4749.74 4626.16 68.03 o -1 8 1 1948.26 2029.11 65.68 o 0 8 1 11498.99 11746.77 177.80 o 1 8 1 1983.31 2052.73 58.80 o 2 8 1 4395.01 4207.86 88.04 o 3 8 1 2020.41 2122.95 67.65 o 4 8 1 247.72 421.24 131.48 o 5 8 1 1787.39 1889.88 71.63 o 6 8 1 2.20 154.72 93.60 o 7 8 1 847.68 915.77 131.05 o 8 8 1 348.23 197.38 105.82 o 9 8 1 64.72 123.75 117.34 o -8 9 1 62.90 -80.54 169.57 o -7 9 1 116.08 -41.12 151.02 o -6 9 1 487.60 590.33 92.17 o -5 9 1 105.59 71.07 89.73 o -4 9 1 2567.20 2606.70 71.72 o -3 9 1 482.23 549.68 81.49 o -2 9 1 1688.80 1826.99 79.62 o -1 9 1 600.69 677.84 58.59 o 0 9 1 505.95 524.12 72.15 o 1 9 1 589.02 476.19 67.21 o 2 9 1 1651.32 1715.87 72.12 o 3 9 1 514.78 527.76 66.04 o 4 9 1 2780.87 2737.27 68.55 o 5 9 1 115.55 60.42 71.76 o 6 9 1 543.17 278.12 133.60 o 7 9 1 104.13 232.28 151.93 o 8 9 1 70.28 -48.05 122.31 o -7 10 1 978.10 521.55 178.32 o -6 10 1 92.82 -81.59 108.13 o -5 10 1 2623.15 2620.10 1447.10 o -4 10 1 8.60 93.99 62.23 o -3 10 1 1935.55 2018.49 72.97 o -2 10 1 2345.49 2290.79 75.07 o -1 10 1 1007.60 1063.57 59.33 o 0 10 1 8010.31 8248.84 109.73 o 1 10 1 1037.77 914.76 73.04 o 2 10 1 2314.28 2497.72 86.22 o 3 10 1 1818.75 1956.25 128.04 o 4 10 1 29.66 -12.08 78.73 o 5 10 1 2486.69 1920.65 1172.80 o 6 10 1 126.94 -153.83 153.83 o 7 10 1 1040.60 980.67 126.42 o -5 11 1 38.75 21.92 93.95 o -4 11 1 1790.09 1357.47 958.90 o -3 11 1 120.58 125.30 90.74 o -2 11 1 2313.44 2168.00 83.90 o -1 11 1 339.58 422.32 97.25 o 0 11 1 968.02 891.65 55.55 o 1 11 1 351.74 407.62 63.91 o 2 11 1 2213.48 2094.63 71.71 o 3 11 1 158.56 165.07 133.08 o 4 11 1 1681.97 1117.03 709.14 o 5 11 1 43.89 -37.00 86.41 o 6 11 1 372.65 342.77 125.31 o -4 12 1 337.66 -34.46 107.38 o -3 12 1 98.43 -23.65 92.70 o -2 12 1 2118.95 1852.69 83.40 o -1 12 1 711.22 700.12 91.66 o 0 12 1 4396.58 4155.20 139.62 o 1 12 1 700.82 574.18 73.61 o 2 12 1 2111.13 2066.30 80.13 o 3 12 1 121.10 37.83 100.42 o 4 12 1 314.80 208.22 124.25 o 0 0 2 3839.39 3271.54 92.62 o 1 0 2 6246.45 5216.33 201.15 o 2 0 2 61.55 60.43 61.94 o 3 0 2 385.18 378.54 56.99 o 4 0 2 2233.07 1912.70 98.03 o 5 0 2 7025.12 6873.80 135.28 o 6 0 2 1683.52 1729.26 114.64 o 7 0 2 1491.60 1430.62 106.91 o 8 0 2 38.38 -36.66 77.09 o 9 0 2 108.01 103.32 71.45 o 10 0 2 208.15 250.91 84.24 o 11 0 2 547.11 635.95 81.05 o -11 1 2 572.61 534.92 80.66 o -10 1 2 748.78 755.31 75.58 o -9 1 2 5216.93 5029.07 164.81 o -8 1 2 440.18 424.14 78.56 o -7 1 2 5424.42 5548.86 127.67 o -6 1 2 1103.47 1290.06 107.51 o -5 1 2 3515.48 3653.30 130.70 o -4 1 2 6601.41 6117.09 323.46 o -3 1 2 6388.13 6006.35 138.08 o -2 1 2 5466.56 5041.18 86.29 o -1 1 2 3857.66 3369.82 76.89 o 0 1 2 167.64 135.58 51.36 o 1 1 2 4684.37 4111.66 85.03 o 2 1 2 5769.60 5277.00 111.74 o 3 1 2 6765.66 6170.31 106.67 o 4 1 2 6772.14 6312.97 274.33 o 5 1 2 3576.91 3528.81 145.73 o 6 1 2 1113.31 1120.63 132.75 o 7 1 2 5316.09 5260.25 142.59 o 8 1 2 398.56 283.20 78.61 o 9 1 2 5021.79 4874.47 94.16 o 10 1 2 744.68 682.58 94.55 o 11 1 2 569.82 528.30 81.17 o -11 2 2 55.09 51.71 88.66 o -10 2 2 2244.32 2096.22 68.12 o -9 2 2 1149.67 1132.63 66.49 o -8 2 2 4212.80 4401.71 135.33 o -7 2 2 13706.55 14478.04 345.67 o -6 2 2 3687.94 3717.95 78.61 o -5 2 2 26944.08 29872.73 353.92 o -4 2 2 2416.38 2152.43 67.44 o -3 2 2 12867.90 12258.68 149.78 o -2 2 2 14709.90 14231.10 278.93 o -1 2 2 15493.20 14783.45 587.20 o 0 2 2 44056.90 45760.80 269.16 o 1 2 2 15550.12 15166.64 143.51 o 2 2 2 15256.35 14736.65 325.96 o 3 2 2 12952.51 11851.69 153.44 o 4 2 2 2640.92 2197.31 157.51 o 5 2 2 27151.34 31144.86 458.85 o 6 2 2 3292.49 3411.52 185.16 o 7 2 2 14045.50 13810.93 646.30 o 8 2 2 3917.03 3913.42 117.41 o 9 2 2 1177.14 1205.20 98.39 o 10 2 2 2344.33 2206.62 79.44 o 11 2 2 126.17 287.79 134.54 o -11 3 2 319.58 174.45 126.93 o -10 3 2 168.24 160.03 92.99 o -9 3 2 2161.85 2158.52 92.72 o -8 3 2 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