#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/37/2203716.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_2203716_Fobs loop_ _publ_author_name 'Nockemann, Peter' 'Meyer, Gerd' _publ_section_title ; catena-Poly[mercury(II)-di-\m-bromo-\m-pyridazine-\k^2^N:N'] ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m753 _journal_page_last m754 _journal_volume 60 _journal_year 2004 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 131.061 _cell_angle_gamma 90.000 _cell_length_a 10.1780 _cell_length_b 13.6530 _cell_length_c 7.4380 _exptl_crystal_F_000 768.00 _reflns_d_resolution_high 0.8109 _[local]_cod_data_source_file cf6341Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' HGBRPDZ CC2/C' _shelx_refln_list_code 4 _shelx_f_calc_maximum 426.07 _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+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 20618.21 33656.79 453.51 o 4 0 0 106804.62 101984.59 8757.79 o 6 0 0 114.51 58.07 51.05 o 8 0 0 3052.37 2595.61 150.22 o 1 1 0 90104.43 134023.25 8454.64 o 3 1 0 31098.20 28048.09 2762.25 o 5 1 0 13878.45 10728.87 717.61 o 7 1 0 658.53 510.28 39.21 o 9 1 0 314.53 301.70 26.05 o 0 2 0 138688.78 120682.06 967.87 o 2 2 0 2072.58 2399.09 201.61 o 4 2 0 38249.19 35213.50 2814.79 o 6 2 0 103.39 88.95 39.03 o 8 2 0 1291.21 1188.73 31.33 o 1 3 0 67985.33 60696.05 12083.64 o 3 3 0 29661.37 37201.03 2984.17 o 5 3 0 8489.41 7607.56 715.73 o 7 3 0 1030.23 944.60 78.33 o 9 3 0 128.62 99.00 28.37 o 0 4 0 43557.87 33428.43 1332.58 o 2 4 0 56599.11 62346.25 12912.24 o 4 4 0 10294.65 12140.23 398.98 o 6 4 0 4241.16 3816.65 334.08 o 8 4 0 213.20 253.03 33.12 o 1 5 0 50565.04 47122.31 5420.01 o 3 5 0 30088.26 32208.67 3891.95 o 5 5 0 5105.42 6501.04 304.44 o 7 5 0 1687.94 1686.26 230.30 o 9 5 0 38.76 23.38 28.82 o 0 6 0 7056.73 5810.11 489.84 o 2 6 0 102229.80 111132.80 12930.75 o 4 6 0 1111.20 1283.92 219.23 o 6 6 0 9364.09 11541.87 748.44 o 8 6 0 0.91 -0.94 33.52 o 1 7 0 29930.46 24328.47 2327.41 o 3 7 0 20322.85 21302.04 2413.14 o 5 7 0 2932.35 3642.95 411.89 o 7 7 0 1380.01 1402.31 191.97 o 0 8 0 2524.01 2097.33 174.77 o 2 8 0 60419.17 61958.49 15121.33 o 4 8 0 358.78 327.48 59.63 o 6 8 0 6255.31 7786.25 782.02 o 8 8 0 3.03 19.74 35.94 o 1 9 0 16880.89 14486.74 1178.39 o 3 9 0 10470.08 10869.48 760.19 o 5 9 0 2297.55 2519.94 236.37 o 7 9 0 680.80 805.49 53.24 o 0 10 0 4407.72 3943.05 171.45 o 2 10 0 11791.09 11436.16 2566.82 o 4 10 0 1265.46 1369.27 95.19 o 6 10 0 1330.39 1626.52 51.16 o 1 11 0 9864.15 9279.08 757.62 o 3 11 0 4868.63 5116.30 755.47 o 5 11 0 1950.34 2319.78 216.37 o 7 11 0 236.73 232.93 51.58 o 0 12 0 18951.63 18590.80 1616.42 o 2 12 0 3863.37 4092.60 860.87 o 4 12 0 6128.77 6399.81 423.50 o 6 12 0 342.31 375.25 48.41 o 1 13 0 4816.65 5103.06 294.88 o 3 13 0 2108.03 2357.35 550.07 o 5 13 0 1235.92 1461.46 141.74 o 0 14 0 8343.90 8293.37 658.81 o 2 14 0 103.53 58.68 60.23 o 4 14 0 3019.41 3235.36 368.75 o 1 15 0 2184.62 2264.56 183.04 o 3 15 0 1038.32 861.36 158.21 o 0 16 0 2858.48 3047.24 105.07 o 2 16 0 208.04 159.03 45.53 o -9 1 1 19.42 4.08 28.10 o -7 1 1 1827.37 1460.07 77.15 o -5 1 1 177.64 180.23 62.66 o -3 1 1 25828.35 31243.41 1515.65 o -1 1 1 497.78 548.23 126.26 o 1 1 1 19854.56 27633.99 2098.18 o 3 1 1 1869.38 1756.46 172.36 o 5 1 1 1038.66 1029.83 99.82 o 7 1 1 174.18 136.60 29.05 o -10 2 1 23.09 12.59 25.85 o -8 2 1 326.95 286.41 36.48 o -6 2 1 262.59 243.76 52.44 o -4 2 1 1651.03 1956.43 167.90 o -2 2 1 587.77 404.06 294.50 o 0 2 1 157.35 224.44 86.07 o 2 2 1 4.37 -6.94 81.42 o 4 2 1 144.06 176.26 53.01 o 6 2 1 20.80 41.64 33.79 o 8 2 1 25.42 20.35 27.23 o -9 3 1 463.87 407.20 31.17 o -7 3 1 3383.06 2811.98 223.48 o -5 3 1 11366.47 12358.31 1249.37 o -3 3 1 30918.27 32620.39 4169.30 o -1 3 1 52020.89 42547.13 12013.48 o 1 3 1 31950.92 38191.63 2475.90 o 3 3 1 16739.76 18453.93 2381.31 o 5 3 1 3450.82 3178.20 385.87 o 7 3 1 890.94 776.03 31.73 o -10 4 1 29.81 14.63 28.23 o -8 4 1 403.82 415.06 35.35 o -6 4 1 348.96 453.41 67.54 o -4 4 1 1675.15 1969.38 243.44 o -2 4 1 1117.38 741.67 398.67 o 0 4 1 4.96 83.21 71.10 o 2 4 1 295.07 379.29 87.05 o 4 4 1 437.08 440.07 56.89 o 6 4 1 0.17 28.47 35.64 o 8 4 1 47.60 31.05 30.08 o -9 5 1 200.89 269.10 58.34 o -7 5 1 2152.19 2452.91 213.70 o -5 5 1 5962.21 6439.73 711.65 o -3 5 1 12374.36 11695.61 2587.26 o -1 5 1 34505.50 27735.02 3320.84 o 1 5 1 8057.54 7716.60 622.79 o 3 5 1 13802.76 15466.29 1275.59 o 5 5 1 955.80 1060.92 139.45 o 7 5 1 753.66 735.96 52.63 o -8 6 1 159.99 87.82 39.79 o -6 6 1 14.38 -11.65 52.75 o -4 6 1 733.72 892.26 169.45 o -2 6 1 28.39 47.29 63.75 o 0 6 1 0.43 33.48 42.15 o 2 6 1 326.59 349.27 61.57 o 4 6 1 203.48 163.93 55.27 o 6 6 1 36.89 44.63 44.57 o -9 7 1 14.99 18.29 34.54 o -7 7 1 274.57 334.28 78.64 o -5 7 1 210.66 292.79 80.05 o -3 7 1 1061.46 823.71 313.58 o -1 7 1 25.29 50.29 43.24 o 1 7 1 89.25 89.48 50.76 o 3 7 1 227.85 212.06 80.59 o 5 7 1 16.66 60.63 44.26 o 7 7 1 33.69 30.18 37.17 o -8 8 1 12.93 38.95 40.13 o -6 8 1 592.95 616.78 59.42 o -4 8 1 70.53 6.79 64.65 o -2 8 1 279.72 259.41 47.98 o 0 8 1 77.44 48.60 43.88 o 2 8 1 426.54 398.78 59.21 o 4 8 1 115.40 165.64 60.00 o 6 8 1 163.07 172.72 40.36 o -7 9 1 51.93 82.91 51.80 o -5 9 1 4246.57 5100.28 545.39 o -3 9 1 1794.70 1767.97 516.89 o -1 9 1 6950.25 5677.15 450.72 o 1 9 1 5821.50 5693.89 923.63 o 3 9 1 1021.13 1241.29 81.18 o 5 9 1 1412.92 1787.32 150.64 o 7 9 1 30.25 49.50 40.38 o -8 10 1 1.10 15.31 45.08 o -6 10 1 664.11 719.69 55.14 o -4 10 1 10.57 49.53 46.95 o -2 10 1 305.42 263.18 63.44 o 0 10 1 239.43 254.34 49.66 o 2 10 1 346.20 333.84 49.90 o 4 10 1 102.56 85.18 63.02 o 6 10 1 162.28 163.24 46.57 o -7 11 1 349.35 496.70 59.19 o -5 11 1 2037.98 2337.54 266.87 o -3 11 1 4772.31 4656.23 1166.10 o -1 11 1 2932.25 2535.60 141.36 o 1 11 1 8413.34 8664.60 1616.02 o 3 11 1 590.06 736.26 65.13 o 5 11 1 1574.33 1883.54 167.29 o -6 12 1 369.95 410.51 51.30 o -4 12 1 18.88 -12.96 47.17 o -2 12 1 181.13 171.27 53.69 o 0 12 1 134.67 115.43 43.15 o 2 12 1 178.89 140.99 52.63 o 4 12 1 146.55 168.53 48.65 o -5 13 1 1201.57 1366.52 121.60 o -3 13 1 35.57 9.03 42.42 o -1 13 1 1208.60 1193.33 75.27 o 1 13 1 842.20 760.68 125.28 o 3 13 1 55.43 61.68 48.12 o 5 13 1 351.25 372.33 85.96 o -6 14 1 78.65 40.41 46.50 o -4 14 1 88.24 56.34 51.41 o -2 14 1 12.52 1.23 54.00 o 0 14 1 62.43 93.28 61.45 o 2 14 1 95.90 125.30 51.87 o 4 14 1 144.57 57.27 52.33 o -5 15 1 17.65 35.48 47.50 o -3 15 1 215.42 143.39 64.72 o -1 15 1 79.05 131.39 47.89 o 1 15 1 2.03 0.46 44.84 o 3 15 1 222.59 144.36 48.37 o -2 16 1 0.29 18.53 42.29 o 0 16 1 12.91 38.92 43.33 o -10 0 2 27.40 5.60 44.72 o -8 0 2 10425.37 8494.78 1103.16 o -6 0 2 174.11 90.54 81.97 o -4 0 2 142684.91 165511.42 30389.24 o -2 0 2 1832.00 1225.39 122.05 o 0 0 2 181533.41 192445.81 11887.28 o 2 0 2 179.53 213.56 93.25 o 4 0 2 17924.20 17156.50 2802.55 o 6 0 2 67.49 53.70 44.50 o -11 1 2 4.60 9.13 32.66 o -9 1 2 2720.51 2548.21 74.52 o -7 1 2 2912.60 2378.39 170.54 o -5 1 2 48555.39 56930.39 1572.31 o -3 1 2 39124.04 41586.16 3849.57 o -1 1 2 86670.22 72521.73 8522.88 o 1 1 2 25656.66 29192.42 2334.25 o 3 1 2 8756.22 8505.05 659.56 o 5 1 2 1424.81 1304.48 81.02 o 7 1 2 70.31 61.04 28.09 o -10 2 2 54.72 43.20 33.67 o -8 2 2 8306.38 7330.42 309.27 o -6 2 2 4098.52 3808.84 313.25 o -4 2 2 102760.63 124995.51 12063.66 o -2 2 2 14447.41 11262.64 3223.39 o 0 2 2 106158.82 111933.89 14506.37 o 2 2 2 1830.82 1976.40 141.71 o 4 2 2 9304.57 8263.73 654.17 o 6 2 2 4.57 -23.56 33.67 o -9 3 2 1405.00 1352.10 90.05 o -7 3 2 5915.72 5803.85 629.32 o -5 3 2 31090.99 34746.03 830.85 o -3 3 2 50090.84 40094.36 11960.32 o -1 3 2 63389.91 46840.70 10258.68 o 1 3 2 26382.89 27932.96 1696.06 o 3 3 2 8025.97 8562.19 742.93 o 5 3 2 1111.48 934.40 98.65 o 7 3 2 104.87 93.05 29.55 o -10 4 2 479.18 426.08 33.71 o -8 4 2 2253.94 2329.68 335.16 o -6 4 2 19676.94 22049.90 1541.81 o -4 4 2 34579.79 42771.38 8464.33 o -2 4 2 85891.65 71613.91 20753.98 o 0 4 2 35075.22 34700.84 4391.38 o 2 4 2 22212.36 24875.64 1639.58 o 4 4 2 2186.23 2344.88 284.04 o 6 4 2 619.82 638.98 38.78 o -9 5 2 350.60 258.30 70.91 o -7 5 2 8494.68 8192.01 976.54 o -5 5 2 13270.03 13916.33 2398.35 o -3 5 2 51040.90 38235.69 13658.20 o -1 5 2 34368.22 27288.96 3810.43 o 1 5 2 22762.20 23448.53 4180.21 o 3 5 2 6024.93 6280.71 687.61 o 5 5 2 766.88 848.13 93.71 o 7 5 2 133.79 102.02 32.66 o -10 6 2 749.05 551.95 70.41 o -8 6 2 43.10 51.91 43.11 o -6 6 2 22386.88 25388.62 3938.97 o -4 6 2 1055.72 1028.80 166.93 o -2 6 2 81897.19 68171.62 13714.96 o 0 6 2 672.24 891.16 70.77 o 2 6 2 28612.31 32217.00 6656.43 o 4 6 2 21.47 5.67 46.33 o 6 6 2 1232.41 1181.96 129.67 o -9 7 2 109.90 118.72 63.19 o -7 7 2 7182.34 8559.77 1423.75 o -5 7 2 6359.54 6895.86 807.50 o -3 7 2 37847.42 32614.71 10413.73 o -1 7 2 18839.38 15551.20 2036.60 o 1 7 2 17015.76 17573.80 1673.53 o 3 7 2 3982.10 3805.66 580.32 o 5 7 2 604.69 634.41 172.09 o -8 8 2 89.99 65.65 39.68 o -6 8 2 19129.91 20598.15 1592.36 o -4 8 2 2323.99 1860.06 504.99 o -2 8 2 69156.42 57525.76 9820.11 o 0 8 2 1932.90 1948.91 297.20 o 2 8 2 23888.45 28288.01 2815.51 o 4 8 2 15.51 -9.73 40.41 o 6 8 2 1057.80 969.04 165.13 o -9 9 2 224.77 230.39 48.77 o -7 9 2 3923.02 4508.91 299.64 o -5 9 2 5644.43 5552.30 161.69 o -3 9 2 20522.77 19570.29 5044.26 o -1 9 2 12214.13 10450.91 1867.08 o 1 9 2 10207.77 11514.70 631.33 o 3 9 2 2279.57 2653.57 281.17 o 5 9 2 492.32 566.27 104.40 o -8 10 2 540.10 608.48 53.91 o -6 10 2 6118.60 6468.37 338.71 o -4 10 2 5722.87 5632.81 1656.98 o -2 10 2 18914.07 16737.33 2270.87 o 0 10 2 5145.08 5072.63 594.74 o 2 10 2 5924.26 7107.13 471.75 o 4 10 2 353.35 365.30 61.79 o -7 11 2 1130.32 1318.75 96.24 o -5 11 2 4733.54 4076.30 822.50 o -3 11 2 7595.47 7325.88 1454.44 o -1 11 2 8051.67 7685.45 472.01 o 1 11 2 4972.94 5556.99 215.10 o 3 11 2 1293.51 1460.78 118.91 o 5 11 2 359.14 281.80 60.17 o -8 12 2 740.77 728.59 96.78 o -6 12 2 612.74 651.08 49.78 o -4 12 2 7691.64 8099.17 2259.94 o -2 12 2 2288.82 2206.23 174.09 o 0 12 2 9234.43 9440.88 1181.90 o 2 12 2 772.07 819.09 60.65 o 4 12 2 1276.27 1377.63 166.86 o -7 13 2 372.88 419.59 46.39 o -5 13 2 3449.12 3434.44 664.63 o -3 13 2 2839.22 2730.77 619.85 o -1 13 2 4990.11 4825.09 221.42 o 1 13 2 2190.04 2544.43 219.82 o 3 13 2 774.24 876.90 117.87 o -6 14 2 121.12 106.50 46.74 o -4 14 2 5710.09 5196.49 1359.07 o -2 14 2 277.35 289.59 43.25 o 0 14 2 6065.69 6459.83 831.40 o 2 14 2 37.53 1.42 54.41 o -5 15 2 1478.36 1456.17 306.65 o -3 15 2 1137.01 1146.42 250.31 o -1 15 2 2298.93 2329.64 77.66 o 1 15 2 905.49 992.92 110.08 o -2 16 2 500.68 478.21 53.40 o 0 16 2 2457.38 2071.10 510.78 o -11 1 3 59.68 44.97 32.20 o -9 1 3 199.32 140.40 40.88 o -7 1 3 1882.22 2481.22 118.48 o -5 1 3 1673.37 2053.50 152.37 o -3 1 3 10001.32 8405.95 2965.35 o -1 1 3 2061.63 1729.61 113.03 o 1 1 3 3671.88 4457.83 406.15 o 3 1 3 460.97 461.52 47.45 o 5 1 3 203.92 176.91 45.77 o -10 2 3 189.82 218.58 37.26 o -8 2 3 1093.01 1335.54 127.32 o -6 2 3 1719.00 1880.28 326.23 o -4 2 3 2462.12 2640.79 175.74 o -2 2 3 2366.17 1665.13 320.70 o 0 2 3 260.66 246.19 55.51 o 2 2 3 202.17 220.90 66.43 o 4 2 3 1.34 36.75 41.39 o 6 2 3 0.10 19.91 31.31 o -11 3 3 249.09 185.09 38.58 o -9 3 3 1258.46 1484.35 126.32 o -7 3 3 5552.97 5512.83 951.93 o -5 3 3 16980.46 19161.59 4472.70 o -3 3 3 18312.46 16711.14 3203.96 o -1 3 3 26800.85 24414.10 5907.85 o 1 3 3 7298.45 8069.19 438.34 o 3 3 3 4374.89 4390.69 504.50 o 5 3 3 502.06 490.45 34.60 o -10 4 3 177.35 189.05 39.11 o -8 4 3 1735.38 2142.35 198.36 o -6 4 3 1798.77 1476.54 416.22 o -4 4 3 3427.42 2647.20 679.60 o -2 4 3 3404.02 2705.73 501.95 o 0 4 3 201.59 225.91 53.13 o 2 4 3 543.96 602.27 59.29 o 4 4 3 12.71 -16.72 45.71 o -11 5 3 278.42 168.72 34.72 o -9 5 3 240.23 296.39 70.05 o -7 5 3 5555.14 6032.20 1482.39 o -5 5 3 4659.82 5668.79 607.26 o -3 5 3 13606.59 11209.65 3689.36 o -1 5 3 12097.27 10015.37 913.23 o 1 5 3 3500.12 3742.10 408.11 o 3 5 3 2745.19 3172.99 329.48 o 5 5 3 199.86 172.96 37.01 o -10 6 3 0.54 35.94 41.87 o -8 6 3 580.92 498.25 145.65 o -6 6 3 79.13 117.56 75.39 o -4 6 3 766.78 426.18 169.23 o -2 6 3 953.47 773.12 241.01 o 0 6 3 2.03 63.27 66.46 o 2 6 3 434.60 474.15 78.04 o 4 6 3 19.52 57.17 49.84 o -9 7 3 4.97 11.30 40.93 o -7 7 3 82.26 13.25 82.85 o -5 7 3 85.67 117.41 51.98 o -3 7 3 47.46 75.13 46.81 o -1 7 3 724.02 731.24 116.07 o 1 7 3 181.02 205.06 76.92 o 3 7 3 188.36 161.87 66.86 o 5 7 3 11.05 37.91 38.44 o -10 8 3 124.68 71.33 40.68 o -8 8 3 1.53 21.51 53.74 o -6 8 3 552.72 575.99 60.01 o -4 8 3 96.60 54.72 46.02 o -2 8 3 1.19 14.29 46.27 o 0 8 3 393.01 454.07 67.43 o 2 8 3 219.32 178.21 52.94 o 4 8 3 42.95 24.44 42.09 o -9 9 3 645.60 743.61 90.74 o -7 9 3 201.72 297.55 59.11 o -5 9 3 3756.29 3168.21 548.02 o -3 9 3 2961.20 2491.91 96.11 o -1 9 3 2229.01 2123.39 189.39 o 1 9 3 2828.29 3371.13 234.08 o 3 9 3 212.53 182.77 49.83 o -8 10 3 33.29 74.07 45.51 o -6 10 3 1184.16 1021.01 275.90 o -4 10 3 550.27 323.56 127.28 o -2 10 3 116.89 129.39 44.67 o 0 10 3 799.56 891.57 65.47 o 2 10 3 92.70 104.25 92.94 o 4 10 3 70.14 91.61 45.07 o -9 11 3 536.35 644.51 73.50 o -7 11 3 453.34 672.21 116.90 o -5 11 3 2429.53 2098.98 433.08 o -3 11 3 4480.38 3942.89 213.48 o -1 11 3 1084.22 1022.72 188.48 o 1 11 3 3727.60 4772.87 292.68 o 3 11 3 91.25 107.86 51.74 o -8 12 3 0.92 28.65 48.37 o -6 12 3 549.18 388.69 115.16 o -4 12 3 212.89 121.84 39.13 o -2 12 3 32.01 20.20 41.41 o 0 12 3 592.85 637.19 63.58 o 2 12 3 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