#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2204479.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_2204479_Fobs loop_ _publ_author_name 'Tedmann, Onyango M.' 'Zavalij, Peter Y.' 'Madan, Stanley K.' 'Oliver, Scott R. J.' _publ_section_title ; (2,2-Bipyridine N,N'-dioxide-\k^2^O,O')dichloromercury(II) ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1706 _journal_page_last m1707 _journal_volume 60 _journal_year 2004 _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 94.492 _cell_angle_gamma 90.000 _cell_length_a 9.7280 _cell_length_b 8.0643 _cell_length_c 15.7456 _exptl_crystal_F_000 848.00 _reflns_d_resolution_high 0.8303 _[local]_cod_data_source_file cv6392Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title 'HgCl2.bop in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 379.68 _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 55842.82 54292.07 4187.81 o 4 0 0 1608.49 2195.34 225.26 o 6 0 0 790.70 792.63 139.04 o 8 0 0 11594.05 10658.71 1095.17 o 10 0 0 4312.88 4924.71 693.03 o 1 1 0 368.09 458.24 46.30 o 2 1 0 24328.07 24335.84 1451.26 o 3 1 0 26.93 32.98 47.73 o 4 1 0 35784.91 34933.83 2089.74 o 5 1 0 195.88 246.94 76.93 o 6 1 0 27580.88 27819.35 1874.79 o 7 1 0 564.23 809.19 135.27 o 8 1 0 1860.03 1876.93 248.71 o 9 1 0 17.12 126.92 147.25 o 10 1 0 13.70 -38.66 163.87 o 11 1 0 191.73 267.09 186.71 o 0 2 0 125060.59 123149.18 9470.26 o 1 2 0 1715.73 1750.74 112.10 o 2 2 0 60264.95 58623.64 3202.83 o 3 2 0 1922.20 1980.48 139.66 o 4 2 0 7767.35 7766.33 492.08 o 5 2 0 986.97 1421.63 153.99 o 6 2 0 976.12 1253.07 157.34 o 7 2 0 8.01 133.17 101.89 o 8 2 0 7813.84 7042.63 477.95 o 9 2 0 1.27 -8.56 172.06 o 10 2 0 3703.33 3857.52 415.15 o 11 2 0 3.54 397.33 187.71 o 1 3 0 834.16 886.00 82.34 o 2 3 0 9783.48 10008.34 564.35 o 3 3 0 909.18 946.56 95.68 o 4 3 0 29479.76 29440.01 1623.45 o 5 3 0 5.96 -22.03 84.30 o 6 3 0 8427.86 8009.42 529.05 o 7 3 0 19.59 262.64 114.96 o 8 3 0 5040.59 3902.35 388.23 o 9 3 0 62.95 206.12 120.10 o 10 3 0 451.72 231.18 177.15 o 11 3 0 9.66 409.28 202.73 o 0 4 0 18162.59 18104.18 1425.68 o 1 4 0 2856.09 2768.61 179.11 o 2 4 0 19853.36 19310.11 1077.72 o 3 4 0 32.02 105.35 56.45 o 4 4 0 4222.17 4363.12 272.73 o 5 4 0 1327.02 1586.50 173.69 o 6 4 0 149.26 126.04 105.24 o 7 4 0 7.93 -64.66 98.40 o 8 4 0 3071.92 3348.11 331.85 o 9 4 0 13.81 80.23 167.39 o 10 4 0 1361.50 1594.08 303.94 o 1 5 0 1688.07 1738.41 147.19 o 2 5 0 6016.59 6169.75 369.79 o 3 5 0 210.13 208.80 70.56 o 4 5 0 8214.16 7995.65 474.56 o 5 5 0 0.31 -45.56 118.35 o 6 5 0 8216.61 7835.88 520.97 o 7 5 0 14.34 202.48 116.20 o 8 5 0 1449.04 1025.98 198.64 o 9 5 0 75.37 284.83 157.91 o 10 5 0 57.19 -60.43 216.23 o 0 6 0 17387.73 18707.89 1494.63 o 1 6 0 68.49 122.35 71.38 o 2 6 0 3025.13 3142.03 216.84 o 3 6 0 19.37 -46.68 88.18 o 4 6 0 364.58 589.09 122.38 o 5 6 0 587.82 590.40 129.28 o 6 6 0 5.11 181.18 126.91 o 7 6 0 171.59 77.03 164.01 o 8 6 0 550.77 529.57 172.48 o 9 6 0 5.21 -111.18 182.21 o 1 7 0 783.86 597.32 109.30 o 2 7 0 1143.63 1315.41 153.78 o 3 7 0 141.28 33.68 84.80 o 4 7 0 2652.78 2866.14 419.74 o 5 7 0 106.50 -139.60 189.64 o 6 7 0 2795.46 3321.96 430.67 o 7 7 0 156.69 -65.68 270.83 o 8 7 0 302.39 281.66 222.06 o 0 8 0 1553.67 1576.39 226.12 o 1 8 0 186.19 272.66 98.77 o 2 8 0 1572.97 1539.13 184.47 o 3 8 0 233.47 212.83 164.73 o 4 8 0 389.28 260.69 176.43 o 5 8 0 19.74 182.92 201.80 o 6 8 0 65.23 138.06 222.96 o 1 9 0 118.23 98.59 195.63 o 2 9 0 356.70 499.59 160.66 o 3 9 0 237.63 597.62 346.82 o 4 9 0 711.76 686.57 377.61 o -11 0 1 2150.19 3421.35 917.39 o -9 0 1 4615.07 4928.55 662.53 o -7 0 1 576.44 686.61 276.92 o -5 0 1 4738.63 4498.02 417.88 o -3 0 1 9147.01 9003.75 718.38 o -1 0 1 144158.25 123974.27 9517.14 o 1 0 1 34807.58 36570.26 2823.36 o 3 0 1 1544.00 1712.35 165.85 o 5 0 1 436.63 269.25 85.23 o 7 0 1 4512.46 4759.63 435.57 o 9 0 1 1798.09 1689.87 356.16 o 11 0 1 1733.41 2272.53 456.18 o -11 1 1 44.38 228.96 183.70 o -10 1 1 57.95 40.60 173.42 o -9 1 1 681.56 740.69 190.84 o -8 1 1 852.90 892.92 182.62 o -7 1 1 15630.49 14849.81 931.29 o -6 1 1 522.45 645.06 92.44 o -5 1 1 36046.44 33542.96 2016.32 o -4 1 1 1764.78 2118.53 179.22 o -3 1 1 18451.94 17271.62 1041.63 o -2 1 1 1061.84 1092.34 87.44 o -1 1 1 413.77 505.02 49.71 o 0 1 1 331.11 441.49 38.02 o 1 1 1 28953.29 29531.93 1616.59 o 2 1 1 1226.44 1462.44 106.78 o 3 1 1 36586.18 35633.16 1955.75 o 4 1 1 1.06 33.25 53.97 o 5 1 1 33158.17 33388.61 1842.94 o 6 1 1 518.50 570.19 85.61 o 7 1 1 9368.50 8274.45 545.47 o 8 1 1 376.35 235.40 185.40 o 9 1 1 443.19 873.82 194.20 o 10 1 1 137.16 281.37 185.05 o 11 1 1 185.45 177.51 187.92 o -11 2 1 1620.95 1888.12 358.40 o -10 2 1 0.29 -0.75 207.32 o -9 2 1 2766.41 2709.08 319.64 o -8 2 1 930.98 854.91 177.75 o -7 2 1 120.24 163.75 102.10 o -6 2 1 1579.08 1883.43 194.76 o -5 2 1 287.70 240.14 85.59 o -4 2 1 162.31 196.88 69.92 o -3 2 1 37371.80 36192.34 1987.52 o -2 2 1 1131.44 1296.73 100.62 o -1 2 1 55290.87 54572.25 2981.28 o 0 2 1 983.17 982.81 75.94 o 1 2 1 10093.48 9474.24 528.10 o 2 2 1 35682.67 36065.61 1977.02 o 3 2 1 22895.83 22435.86 1239.55 o 4 2 1 7.30 71.84 62.45 o 5 2 1 112.75 234.01 117.67 o 6 2 1 371.20 517.54 112.90 o 7 2 1 6981.83 6493.46 448.90 o 8 2 1 13.34 -89.04 100.18 o 9 2 1 3110.69 3270.52 356.10 o 10 2 1 1.16 277.51 173.74 o 11 2 1 1260.13 1551.68 394.11 o -11 3 1 1.32 121.15 186.76 o -10 3 1 147.13 336.41 172.21 o -9 3 1 3937.43 3778.73 339.48 o -8 3 1 140.08 152.21 115.13 o -7 3 1 8023.12 7964.54 533.82 o -6 3 1 101.47 222.92 97.12 o -5 3 1 10814.09 10559.32 666.11 o -4 3 1 353.66 468.30 98.28 o -3 3 1 17098.26 16416.09 919.12 o -2 3 1 2507.14 2268.95 147.92 o -1 3 1 251.41 267.16 50.16 o 0 3 1 171.40 109.50 40.84 o 1 3 1 3276.08 3153.77 193.13 o 2 3 1 476.08 522.83 65.93 o 3 3 1 45890.79 44496.49 2441.51 o 4 3 1 18.98 60.22 52.74 o 5 3 1 19920.51 18931.38 1160.94 o 6 3 1 8.76 20.68 85.38 o 7 3 1 3296.85 3109.52 275.32 o 8 3 1 15.60 89.78 118.03 o 9 3 1 966.39 1128.81 179.80 o 10 3 1 2.52 -4.80 159.37 o 11 3 1 213.09 147.19 418.07 o -10 4 1 25.76 46.89 169.80 o -9 4 1 1218.86 1279.56 191.29 o -8 4 1 343.76 269.67 145.33 o -7 4 1 159.74 203.88 111.13 o -6 4 1 1363.96 1192.25 184.32 o -5 4 1 288.69 426.27 102.79 o -4 4 1 2278.24 2434.17 190.53 o -3 4 1 19717.30 19515.10 1090.33 o -2 4 1 127.37 255.51 61.34 o -1 4 1 23323.11 22355.06 1240.70 o 0 4 1 926.19 1002.64 97.36 o 1 4 1 13169.46 12716.04 716.03 o 2 4 1 148.74 229.96 59.47 o 3 4 1 9978.66 10062.29 576.87 o 4 4 1 3256.99 2985.63 207.73 o 5 4 1 6.63 209.33 114.49 o 6 4 1 762.40 789.24 137.42 o 7 4 1 4815.20 4594.12 348.72 o 8 4 1 12.47 -111.44 111.44 o 9 4 1 2801.36 3046.96 378.95 o 10 4 1 56.90 196.84 198.86 o -10 5 1 254.60 307.12 256.69 o -9 5 1 428.88 571.48 185.18 o -8 5 1 12.02 -24.31 116.75 o -7 5 1 4881.76 3580.87 400.59 o -6 5 1 137.53 211.64 107.22 o -5 5 1 8719.56 8548.50 578.72 o -4 5 1 9.99 128.18 71.00 o -3 5 1 4977.24 4997.29 309.53 o -2 5 1 616.82 635.85 92.39 o -1 5 1 418.39 362.69 71.85 o 0 5 1 1935.89 2139.82 170.68 o 1 5 1 6046.21 6052.57 360.34 o 2 5 1 987.13 1224.87 135.11 o 3 5 1 10764.75 10783.77 617.39 o 4 5 1 20.44 -60.53 60.53 o 5 5 1 7706.27 7423.18 486.44 o 6 5 1 411.87 428.57 123.61 o 7 5 1 2728.80 2515.94 294.47 o 8 5 1 9.27 -49.90 136.75 o 9 5 1 39.41 140.15 154.65 o -9 6 1 605.10 414.11 217.23 o -8 6 1 64.82 376.63 348.21 o -7 6 1 138.94 170.20 138.39 o -6 6 1 1026.00 1011.75 175.96 o -5 6 1 892.29 941.61 144.08 o -4 6 1 369.06 567.57 167.44 o -3 6 1 1351.33 1699.22 193.75 o -2 6 1 732.00 977.89 116.79 o -1 6 1 13818.25 14321.80 817.72 o 0 6 1 32.29 200.32 77.58 o 1 6 1 12280.63 11819.54 682.27 o 2 6 1 536.41 629.42 134.33 o 3 6 1 498.04 613.41 98.69 o 4 6 1 635.60 684.38 208.53 o 5 6 1 77.40 102.86 121.76 o 6 6 1 797.97 636.45 161.20 o 7 6 1 884.78 1048.48 207.52 o 8 6 1 54.17 74.07 149.36 o 9 6 1 957.22 1106.42 225.72 o -8 7 1 89.10 243.11 205.74 o -7 7 1 1345.46 1501.02 469.77 o -6 7 1 0.10 138.63 170.40 o -5 7 1 3034.41 3035.93 681.97 o -4 7 1 398.37 408.61 160.34 o -3 7 1 1635.46 1935.96 196.16 o -2 7 1 475.72 569.19 104.78 o -1 7 1 4.04 0.88 75.73 o 0 7 1 1174.53 1256.51 210.42 o 1 7 1 1376.49 1340.06 305.66 o 2 7 1 117.71 143.15 85.82 o 3 7 1 2019.07 1537.54 180.58 o 4 7 1 36.00 -96.08 115.36 o 5 7 1 3280.78 3751.73 381.97 o 6 7 1 16.23 59.37 141.05 o 7 7 1 716.95 751.22 240.65 o 8 7 1 321.79 60.21 206.84 o -6 8 1 74.65 517.36 216.77 o -5 8 1 76.45 -10.07 154.01 o -4 8 1 149.07 9.37 171.90 o -3 8 1 957.28 934.60 215.15 o -2 8 1 500.00 443.41 112.49 o -1 8 1 2541.38 2533.97 301.74 o 0 8 1 24.63 121.43 93.81 o 1 8 1 1914.05 1902.04 256.55 o 2 8 1 640.60 493.68 131.54 o 3 8 1 811.99 685.73 160.61 o 4 8 1 246.21 -42.19 215.65 o 5 8 1 29.73 192.09 215.83 o 6 8 1 129.01 535.83 218.50 o -4 9 1 73.09 52.38 185.57 o -3 9 1 456.21 510.91 195.09 o -2 9 1 314.36 268.46 145.02 o -1 9 1 3.26 -3.93 165.84 o 0 9 1 90.87 287.59 152.12 o 1 9 1 188.93 339.15 155.03 o 2 9 1 276.15 126.44 229.01 o 3 9 1 873.25 575.24 215.26 o 4 9 1 10.27 -12.97 178.74 o -10 0 2 1929.14 2487.77 549.99 o -8 0 2 1184.68 1285.16 534.34 o -6 0 2 6163.56 6269.61 543.38 o -4 0 2 45243.35 46702.80 3624.16 o -2 0 2 23839.56 22778.50 1775.23 o 0 0 2 36955.51 40822.07 3148.53 o 2 0 2 14202.81 14902.51 1162.98 o 4 0 2 6511.03 6435.60 543.79 o 6 0 2 4888.62 5603.32 484.36 o 8 0 2 2582.83 2811.38 436.17 o 10 0 2 3040.85 3567.64 790.13 o -11 1 2 16.11 83.15 174.91 o -10 1 2 1239.03 1590.44 251.60 o -9 1 2 1.11 -49.11 139.90 o -8 1 2 8351.80 8165.18 546.01 o -7 1 2 1004.12 1096.18 155.24 o -6 1 2 28483.85 26739.47 1491.66 o -5 1 2 466.51 441.99 90.60 o -4 1 2 20391.26 18953.85 1056.53 o -3 1 2 2697.75 2356.20 154.58 o -2 1 2 1159.95 1302.13 101.35 o -1 1 2 46.45 101.29 31.56 o 0 1 2 24291.69 24991.86 1365.93 o 1 1 2 2.83 21.50 30.70 o 2 1 2 44327.86 44687.55 2443.13 o 3 1 2 2598.94 2469.56 157.31 o 4 1 2 28290.56 29555.97 1634.00 o 5 1 2 2439.87 2822.52 223.19 o 6 1 2 16611.33 15432.62 874.57 o 7 1 2 39.52 -27.51 98.49 o 8 1 2 2413.53 2373.87 291.89 o 9 1 2 416.72 478.22 170.01 o 10 1 2 390.32 524.61 188.59 o 11 1 2 2.86 298.62 192.01 o -11 2 2 14.92 237.08 181.81 o -10 2 2 1543.93 2360.80 312.62 o -9 2 2 387.18 561.09 171.07 o -8 2 2 98.58 245.06 148.90 o -7 2 2 1498.40 1676.56 190.44 o -6 2 2 181.45 71.21 85.86 o -5 2 2 42.26 56.63 70.57 o -4 2 2 24331.24 24814.68 1492.32 o -3 2 2 1295.59 1559.87 122.85 o -2 2 2 65740.25 66194.13 3918.78 o -1 2 2 1641.75 1634.30 108.90 o 0 2 2 16934.58 16482.29 909.70 o 1 2 2 4803.87 4816.68 275.77 o 2 2 2 21976.95 21628.80 1196.01 o 3 2 2 1819.80 1978.91 144.28 o 4 2 2 163.82 309.85 66.73 o 5 2 2 440.66 687.83 89.94 o 6 2 2 8392.45 8346.00 543.10 o 7 2 2 211.53 172.34 107.98 o 8 2 2 4823.01 4957.87 382.54 o 9 2 2 53.39 208.90 172.17 o 10 2 2 2810.59 2936.19 359.68 o 11 2 2 70.83 160.22 179.97 o -11 3 2 18.32 -170.18 170.18 o -10 3 2 951.65 1275.95 257.74 o -9 3 2 24.52 24.49 111.92 o -8 3 2 8398.80 6745.24 492.53 o -7 3 2 3.05 -4.40 90.99 o -6 3 2 5911.69 5897.50 404.51 o -5 3 2 22.49 57.21 71.98 o -4 3 2 12412.71 11721.19 668.42 o -3 3 2 1434.51 1695.57 134.66 o -2 3 2 1598.23 1686.49 125.65 o -1 3 2 286.36 287.52 50.97 o 0 3 2 2455.22 2518.47 157.91 o 1 3 2 422.22 550.08 65.44 o 2 3 2 38020.91 37953.25 2084.23 o 3 3 2 171.44 144.69 52.33 o 4 3 2 40662.48 37958.47 2091.98 o 5 3 2 28.90 58.27 75.41 o 6 3 2 5692.99 5189.40 365.96 o 7 3 2 208.43 322.47 133.94 o 8 3 2 209.07 33.65 123.43 o 9 3 2 239.38 229.20 130.91 o 10 3 2 68.30 6.96 190.33 o -10 4 2 1041.35 933.05 271.99 o -9 4 2 411.69 589.60 151.27 o -8 4 2 248.05 382.72 127.04 o -7 4 2 53.88 -60.31 96.31 o -6 4 2 61.65 184.02 98.78 o -5 4 2 292.28 421.18 101.22 o -4 4 2 12211.24 12511.57 715.31 o -3 4 2 2305.23 2474.95 181.88 o -2 4 2 39282.39 39750.93 2187.86 o -1 4 2 3796.76 3348.61 210.64 o 0 4 2 20866.44 20422.20 1134.37 o 1 4 2 177.06 197.57 55.37 o 2 4 2 11414.88 11683.73 663.22 o 3 4 2 50.01 53.50 55.59 o 4 4 2 2.25 137.97 60.31 o 5 4 2 2905.50 2735.19 230.14 o 6 4 2 4655.22 4409.73 414.29 o 7 4 2 98.69 210.59 109.22 o 8 4 2 4995.47 5063.55 436.82 o 9 4 2 0.04 -98.06 141.07 o 10 4 2 1576.45 1991.75 340.60 o -10 5 2 210.21 719.39 281.55 o -9 5 2 58.34 771.67 188.43 o -8 5 2 1663.63 1372.92 233.28 o -7 5 2 221.35 279.08 115.84 o -6 5 2 6492.43 6657.53 457.44 o -5 5 2 115.03 116.98 94.46 o -4 5 2 4584.12 4473.44 302.15 o -3 5 2 34.23 94.52 65.15 o -2 5 2 252.81 328.44 72.41 o -1 5 2 1530.23 1528.29 137.42 o 0 5 2 3449.01 3636.24 232.71 o 1 5 2 1096.96 1381.37 131.28 o 2 5 2 16543.83 16274.05 918.20 o 3 5 2 867.22 1015.67 117.67 o 4 5 2 8313.53 8184.26 481.25 o 5 5 2 1338.77 1507.29 195.65 o 6 5 2 3857.86 3618.41 378.19 o 7 5 2 134.25 28.27 128.18 o 8 5 2 293.68 302.80 162.26 o 9 5 2 17.45 19.45 158.20 o -9 6 2 47.04 34.72 235.05 o -8 6 2 501.95 479.52 228.03 o -7 6 2 189.20 32.47 139.68 o -6 6 2 501.31 675.75 161.24 o -5 6 2 316.65 605.88 149.14 o -4 6 2 3800.02 3888.39 291.63 o -3 6 2 359.27 328.61 90.64 o -2 6 2 8291.08 7855.02 469.69 o -1 6 2 188.11 283.81 82.51 o 0 6 2 13860.40 13874.73 794.12 o 1 6 2 903.40 1123.42 128.14 o 2 6 2 2824.85 2991.99 317.40 o 3 6 2 304.97 396.76 94.08 o 4 6 2 407.52 519.71 129.94 o 5 6 2 813.80 441.75 165.37 o 6 6 2 1573.62 1786.56 246.06 o 7 6 2 108.59 167.09 157.79 o 8 6 2 1331.99 1691.77 336.31 o 9 6 2 7.46 142.76 310.74 o -8 7 2 487.41 568.75 266.20 o -7 7 2 91.13 372.04 213.76 o -6 7 2 1930.21 1229.59 204.23 o -5 7 2 255.58 427.19 189.29 o -4 7 2 1792.88 1928.14 236.39 o -3 7 2 605.33 630.80 189.98 o -2 7 2 68.48 198.34 103.62 o -1 7 2 821.30 744.47 113.73 o 0 7 2 1925.97 2006.85 391.67 o 1 7 2 423.31 473.28 99.29 o 2 7 2 2506.63 2476.22 396.54 o 3 7 2 32.42 113.65 107.97 o 4 7 2 3249.32 2622.05 255.17 o 5 7 2 9.26 106.81 149.14 o 6 7 2 1264.07 1391.97 232.81 o 7 7 2 96.31 12.85 218.17 o -6 8 2 105.90 273.58 198.93 o -5 8 2 141.76 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