#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2205108.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_2205108_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')diiodomercury(II) ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m214 _journal_page_last m216 _journal_volume 61 _journal_year 2005 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 108.998 _cell_angle_gamma 90.000 _cell_length_a 9.4329 _cell_length_b 15.6900 _cell_length_c 10.0244 _exptl_crystal_F_000 1136.00 _reflns_d_resolution_high 0.8401 _[local]_cod_data_source_file lh6338Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' am in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 499.82 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 4 0 0 31205.31 30308.51 1249.43 o 5 0 0 21926.32 20852.26 1143.85 o 6 0 0 57299.55 54558.95 1975.45 o 7 0 0 2824.63 3409.75 651.15 o 8 0 0 98.35 552.19 600.10 o 9 0 0 963.04 1432.32 731.41 o 10 0 0 4104.84 4269.08 1271.50 o 1 1 0 89582.94 91699.38 1963.14 o 2 1 0 2526.63 2694.77 398.45 o 6 1 0 14125.21 14541.78 736.49 o 7 1 0 2627.70 3499.21 627.63 o 8 1 0 123.12 128.06 365.04 o 9 1 0 562.68 520.46 428.55 o 10 1 0 3403.76 3617.17 808.12 o 0 2 0 14583.50 14713.33 719.23 o 1 2 0 25522.40 25929.65 426.72 o 2 2 0 10109.37 10500.37 365.44 o 3 2 0 11419.66 11879.03 637.71 o 7 2 0 5932.28 5677.21 664.29 o 8 2 0 12.02 -77.35 281.86 o 9 2 0 70.76 230.70 415.68 o 10 2 0 2056.69 2712.93 713.87 o 1 3 0 2249.84 2304.42 191.38 o 2 3 0 76656.21 77300.34 1339.87 o 3 3 0 607.24 593.41 189.20 o 4 3 0 33543.36 35914.48 904.41 o 7 3 0 7574.81 7779.30 1766.94 o 8 3 0 607.29 793.39 384.53 o 9 3 0 556.59 1071.83 496.25 o 10 3 0 1699.56 2095.77 587.59 o 0 4 0 35327.80 33023.25 2027.84 o 1 4 0 98158.18 96595.77 3666.90 o 2 4 0 56192.16 54523.88 1667.77 o 3 4 0 13801.42 13540.46 506.10 o 4 4 0 5819.80 6567.93 405.65 o 5 4 0 17426.77 20601.89 978.49 o 8 4 0 3695.96 3267.75 747.09 o 9 4 0 5820.79 6188.81 952.52 o 10 4 0 153.13 418.77 553.20 o 1 5 0 41395.18 40054.59 1148.04 o 2 5 0 1556.58 1649.12 239.17 o 3 5 0 72539.90 71737.02 1234.64 o 4 5 0 64810.95 66283.86 1273.50 o 5 5 0 6985.91 7621.46 521.17 o 9 5 0 1015.15 1561.05 504.33 o 10 5 0 2504.60 4045.73 1041.53 o 0 6 0 576.27 1168.69 316.77 o 1 6 0 5471.71 5502.20 296.51 o 2 6 0 90216.38 85737.05 3058.77 o 3 6 0 7152.47 6915.62 433.36 o 4 6 0 15496.16 15762.31 856.56 o 5 6 0 668.42 1103.53 412.93 o 6 6 0 3665.24 4990.13 1221.92 o 9 6 0 6190.95 7149.00 1077.04 o 10 6 0 160.34 534.28 719.73 o 1 7 0 130.99 276.99 139.93 o 2 7 0 1441.11 1924.84 291.08 o 3 7 0 64687.21 63556.09 1538.99 o 4 7 0 1460.28 2080.55 470.98 o 5 7 0 2726.30 3662.75 688.91 o 6 7 0 502.39 -156.06 646.54 o 9 7 0 599.53 500.91 1057.79 o 0 8 0 27258.53 25761.85 1659.08 o 1 8 0 2598.88 2962.34 358.98 o 2 8 0 22487.20 22372.68 884.71 o 3 8 0 1646.33 2535.51 487.29 o 4 8 0 237.50 493.85 303.27 o 5 8 0 612.65 1107.60 429.00 o 6 8 0 6550.56 6349.91 1023.08 o 7 8 0 16.41 856.20 1002.77 o 1 9 0 27442.23 27450.32 1185.05 o 2 9 0 7497.73 7149.66 515.82 o 3 9 0 130.59 362.41 247.79 o 4 9 0 1189.35 1529.69 458.32 o 5 9 0 19353.52 18901.51 1175.83 o 6 9 0 5825.88 6621.10 965.65 o 7 9 0 240.55 541.70 921.18 o 0 10 0 56355.37 54486.42 5317.42 o 1 10 0 18180.12 17459.10 742.16 o 2 10 0 13651.58 14819.96 752.50 o 3 10 0 171.93 584.61 276.16 o 4 10 0 20831.46 19136.67 1032.46 o 5 10 0 775.61 1079.04 500.76 o 6 10 0 5951.17 7054.12 809.86 o 7 10 0 6776.54 8093.31 2755.96 o 1 11 0 14350.63 13534.48 647.93 o 2 11 0 8869.80 9343.34 677.56 o 3 11 0 9616.45 9352.90 717.21 o 4 11 0 3522.07 3665.05 597.75 o 5 11 0 11657.14 11292.23 904.40 o 6 11 0 8174.63 7570.89 874.59 o 7 11 0 702.24 917.60 954.91 o 0 12 0 15370.08 15599.80 1107.86 o 1 12 0 9434.34 10369.35 597.04 o 2 12 0 1188.26 1636.08 432.49 o 3 12 0 797.51 615.76 340.87 o 4 12 0 5671.66 5588.41 655.28 o 5 12 0 11.02 58.71 306.43 o 6 12 0 1513.29 2125.76 1062.86 o 7 12 0 3010.64 4738.62 1599.50 o 8 12 0 181.60 823.47 1664.01 o 1 13 0 663.61 962.38 399.71 o 2 13 0 2346.26 3085.73 519.71 o 3 13 0 2213.80 3003.03 497.44 o 4 13 0 2168.83 2209.43 696.68 o 5 13 0 2073.82 2286.56 737.51 o 6 13 0 787.05 942.94 799.54 o 7 13 0 279.84 931.66 851.61 o 0 14 0 480.10 908.86 552.87 o 1 14 0 1100.26 1570.65 393.34 o 2 14 0 10461.32 10410.89 979.54 o 3 14 0 777.15 811.60 507.85 o 4 14 0 1214.15 1352.95 556.04 o 5 14 0 138.53 186.53 622.17 o 6 14 0 62.52 157.28 715.67 o 7 14 0 94.12 966.41 954.84 o 1 15 0 2710.37 3565.47 686.58 o 2 15 0 13.73 15.63 393.56 o 3 15 0 11881.95 12166.31 1147.65 o 4 15 0 1431.09 1697.17 637.21 o 5 15 0 120.72 429.78 673.38 o 6 15 0 46.83 641.08 779.45 o 0 16 0 1065.01 1257.02 1142.70 o 1 16 0 377.95 1040.92 700.76 o 2 16 0 11588.28 11134.71 1424.29 o 3 16 0 1379.30 1224.02 594.40 o 4 16 0 2807.59 2670.72 1020.58 o 5 16 0 277.78 942.04 700.85 o 1 17 0 777.69 1161.13 741.89 o 2 17 0 245.60 286.94 594.90 o 3 17 0 4020.09 5288.21 1120.84 o 4 17 0 1712.36 2031.63 1447.71 o 0 18 0 520.62 880.86 1032.18 o 1 18 0 1130.02 1397.50 729.53 o 2 18 0 354.84 289.30 598.07 o -10 1 1 728.66 360.43 414.71 o -9 1 1 2474.43 2769.65 693.30 o -8 1 1 2518.60 2249.15 538.97 o -7 1 1 1987.02 2467.54 724.99 o -6 1 1 2157.11 2698.48 658.57 o -5 1 1 35076.17 32355.41 1680.60 o -3 1 1 13084.63 12639.18 671.90 o -2 1 1 2243.20 2507.11 289.46 o -1 1 1 25651.42 26552.73 494.19 o 0 1 1 7999.90 8386.30 207.31 o 1 1 1 94195.05 92410.36 1371.44 o 2 1 1 10118.25 9318.22 472.01 o 3 1 1 172.48 254.10 283.05 o 4 1 1 3130.95 5033.30 1526.45 o 5 1 1 2455.72 2933.60 665.75 o 6 1 1 10764.35 10954.73 859.91 o 7 1 1 7130.64 7349.81 740.63 o 8 1 1 250.03 557.95 424.15 o 9 1 1 26.95 265.21 394.03 o 10 1 1 738.27 1093.86 537.33 o -10 2 1 5232.02 5714.90 1202.80 o -9 2 1 5562.06 6337.07 851.87 o -8 2 1 2149.72 2949.38 727.95 o -7 2 1 58.33 143.62 329.70 o -6 2 1 26787.31 24262.38 1369.77 o -5 2 1 13.12 -21.73 415.66 o -4 2 1 86500.88 90848.61 4038.05 o -3 2 1 25640.34 25534.88 902.27 o -2 2 1 2971.64 3072.96 247.71 o -1 2 1 21013.51 21446.35 434.92 o 0 2 1 80374.25 79790.43 1113.15 o 1 2 1 8178.94 8026.23 314.95 o 2 2 1 41805.09 38199.70 1123.21 o 3 2 1 134.39 -25.61 225.75 o 4 2 1 435.81 172.19 523.21 o 5 2 1 36166.64 34336.50 2079.51 o 6 2 1 20433.28 18453.62 1661.08 o 7 2 1 4404.83 4083.66 1096.23 o 8 2 1 2476.17 2578.31 702.63 o 9 2 1 1756.51 1716.88 618.27 o 10 2 1 46.15 267.24 395.24 o -10 3 1 2031.27 2400.07 826.04 o -9 3 1 6015.80 6484.55 732.79 o -8 3 1 2140.78 2710.04 731.68 o -7 3 1 4594.81 5652.55 853.46 o -6 3 1 14.27 184.86 603.37 o -5 3 1 49296.93 54303.25 4133.86 o -4 3 1 1142.14 1653.27 391.64 o -3 3 1 43581.90 44435.20 984.49 o -2 3 1 10396.78 10920.45 401.82 o -1 3 1 47841.30 47876.14 651.52 o 0 3 1 43778.57 44823.84 836.93 o 1 3 1 143702.83 143563.33 1554.66 o 2 3 1 2083.40 2743.04 435.92 o 3 3 1 26248.71 25129.59 1120.16 o 4 3 1 18326.65 16066.98 1285.48 o 5 3 1 9483.92 9504.02 1527.87 o 6 3 1 20490.92 20082.78 1755.80 o 7 3 1 8376.08 8358.62 1237.44 o 8 3 1 2577.86 2894.91 838.35 o 9 3 1 1215.07 911.21 517.62 o 10 3 1 3223.66 2606.17 717.55 o -10 4 1 822.56 579.70 609.64 o -9 4 1 258.44 107.91 364.62 o -8 4 1 4109.28 4292.12 768.31 o -7 4 1 990.32 1586.84 871.26 o -5 4 1 3294.55 4971.93 617.49 o -4 4 1 27031.60 28937.96 935.61 o -3 4 1 5.57 157.75 152.55 o -2 4 1 36973.13 37277.63 760.20 o -1 4 1 341.00 507.86 172.20 o 0 4 1 25419.34 25309.03 546.87 o 1 4 1 11180.08 11204.55 443.75 o 2 4 1 33219.05 33492.82 966.99 o 3 4 1 10492.30 10805.84 700.46 o 4 4 1 29045.32 28930.33 1685.46 o 5 4 1 1947.52 2491.75 1237.10 o 6 4 1 2407.45 3550.96 1477.59 o 7 4 1 2255.57 2424.86 985.68 o 8 4 1 562.20 1268.12 694.24 o 9 4 1 764.84 695.65 524.84 o 10 4 1 232.04 720.38 764.72 o -10 5 1 1.48 -292.55 555.24 o -9 5 1 64.00 0.03 612.30 o -8 5 1 136.27 -245.77 616.41 o -6 5 1 5065.75 5659.16 1138.68 o -5 5 1 2790.78 3373.22 432.13 o -4 5 1 6577.61 6958.06 456.38 o -3 5 1 612.52 935.28 222.07 o -2 5 1 395.11 756.27 197.60 o -1 5 1 11461.23 11733.47 448.81 o 0 5 1 6752.75 6334.44 328.04 o 1 5 1 5062.12 5129.25 323.09 o 2 5 1 16686.05 16538.57 639.64 o 3 5 1 3800.21 4103.23 452.67 o 4 5 1 1027.96 1245.94 495.49 o 5 5 1 1954.58 2525.32 912.27 o 6 5 1 322.06 977.16 1008.94 o 7 5 1 1264.15 1408.81 952.02 o 8 5 1 2276.61 2321.46 936.19 o 9 5 1 584.82 932.32 635.45 o -10 6 1 1640.50 1206.03 613.54 o -9 6 1 2571.44 2921.97 1101.27 o -8 6 1 26.98 -90.60 693.02 o -6 6 1 4991.95 6296.21 857.29 o -5 6 1 107.46 269.50 219.51 o -4 6 1 19880.84 19895.03 762.13 o -3 6 1 14088.16 14775.34 604.16 o -2 6 1 133.53 263.66 166.04 o -1 6 1 22743.91 22242.30 682.27 o 0 6 1 19927.48 18901.20 593.24 o 1 6 1 736.27 889.48 221.34 o 2 6 1 33331.55 33041.73 925.55 o 3 6 1 372.06 729.59 277.32 o 4 6 1 30.87 40.66 304.92 o 5 6 1 10918.77 11452.77 1990.60 o 6 6 1 4141.43 6832.97 1984.19 o 7 6 1 235.21 713.42 831.06 o 8 6 1 706.61 539.39 661.30 o 9 6 1 46.63 554.89 1312.99 o -10 7 1 942.15 1393.51 923.54 o -9 7 1 1285.77 1252.75 1124.20 o -6 7 1 537.54 911.97 490.09 o -5 7 1 19788.89 18571.37 1013.53 o -4 7 1 476.35 752.89 244.07 o -3 7 1 20469.29 20322.18 745.84 o -2 7 1 588.93 843.16 239.50 o -1 7 1 22316.55 22387.58 711.27 o 0 7 1 16489.44 16576.01 604.69 o 1 7 1 40659.16 40377.03 969.06 o 2 7 1 3825.34 3907.98 394.12 o 3 7 1 17493.84 17127.50 796.60 o 4 7 1 7519.63 7810.14 645.37 o 5 7 1 4728.67 4297.10 908.33 o 6 7 1 6683.99 6110.05 1520.05 o 7 7 1 5415.45 5830.20 1934.86 o 8 7 1 3725.61 4360.20 1426.84 o 9 7 1 413.52 972.43 653.50 o -9 8 1 263.38 -241.44 961.50 o -7 8 1 821.28 704.26 649.31 o -6 8 1 16905.90 16241.03 1090.34 o -5 8 1 125.39 208.28 275.95 o -4 8 1 13299.33 13424.13 688.49 o -3 8 1 20.02 170.81 173.60 o -2 8 1 54621.61 55528.97 1231.55 o -1 8 1 97.67 158.97 158.04 o 0 8 1 20114.51 20241.47 717.81 o 1 8 1 4596.84 4863.01 378.49 o 2 8 1 21030.39 21309.52 1037.78 o 3 8 1 11878.67 11115.37 701.32 o 4 8 1 17636.42 18437.57 956.89 o 5 8 1 1240.05 866.72 563.48 o 6 8 1 3034.10 2625.17 983.98 o 7 8 1 4478.45 2912.02 1505.58 o 8 8 1 1295.49 3246.91 1234.25 o 9 8 1 3224.03 3925.67 1208.21 o -9 9 1 1468.19 2364.62 1616.10 o -7 9 1 9946.18 11567.24 1541.88 o -6 9 1 3154.02 4090.69 648.69 o -5 9 1 786.38 1237.79 405.63 o -4 9 1 682.71 1231.63 377.31 o -3 9 1 25013.96 25313.91 929.92 o -2 9 1 1351.23 1849.57 367.38 o -1 9 1 37170.61 36297.35 1030.63 o 0 9 1 1902.03 2492.93 340.48 o 1 9 1 1784.93 2067.90 325.33 o 2 9 1 7417.62 8170.16 549.02 o 3 9 1 20303.68 20654.86 924.72 o 4 9 1 4649.24 4600.79 568.58 o 5 9 1 3708.02 3765.27 901.36 o 6 9 1 434.50 702.43 653.16 o 7 9 1 344.87 403.67 732.43 o 8 9 1 4151.19 6989.51 1354.74 o -9 10 1 6.12 -185.47 933.04 o -7 10 1 1127.57 1999.06 808.01 o -6 10 1 318.41 645.08 586.52 o -5 10 1 331.13 536.26 347.33 o -4 10 1 39.05 -38.66 242.56 o -3 10 1 1115.98 1500.49 398.48 o -2 10 1 11949.51 12203.32 760.36 o -1 10 1 363.37 547.83 231.23 o 0 10 1 428.33 770.61 267.39 o 1 10 1 573.88 442.28 225.36 o 2 10 1 259.72 231.97 212.51 o 3 10 1 5130.55 5398.67 563.40 o 4 10 1 3282.34 3447.37 533.45 o 5 10 1 5.26 252.16 350.98 o 6 10 1 23.84 -95.08 522.43 o 7 10 1 153.56 98.16 803.07 o -7 11 1 79.37 -183.32 469.17 o -6 11 1 115.14 22.23 411.28 o -5 11 1 2692.30 3613.45 592.65 o -4 11 1 1.47 235.87 276.33 o -3 11 1 1201.16 1018.13 353.40 o -2 11 1 47.07 430.97 249.18 o -1 11 1 1152.33 1792.49 376.75 o 0 11 1 68.69 223.67 214.00 o 1 11 1 2829.64 3597.91 457.44 o 2 11 1 604.17 1194.62 340.28 o 3 11 1 429.00 521.05 311.72 o 4 11 1 34.98 134.52 270.12 o 5 11 1 777.40 699.46 581.23 o 6 11 1 1092.42 880.74 633.62 o 7 11 1 47.12 41.74 1195.83 o -8 12 1 2685.10 2589.46 1968.07 o -7 12 1 861.05 1064.94 543.80 o -6 12 1 2714.85 2561.55 739.80 o -5 12 1 1477.92 1417.85 538.27 o -4 12 1 6092.82 6037.14 638.20 o -3 12 1 2500.56 3022.28 568.37 o -2 12 1 10591.57 11111.25 703.27 o -1 12 1 406.71 726.19 282.97 o 0 12 1 8077.41 8219.22 747.17 o 1 12 1 1500.84 2500.40 450.90 o 2 12 1 3356.84 4891.57 531.31 o 3 12 1 2827.34 2316.86 609.27 o 4 12 1 7380.80 6499.84 920.35 o 5 12 1 1042.28 863.91 599.52 o 6 12 1 570.69 299.29 576.33 o 7 12 1 1553.85 1351.42 1486.13 o -7 13 1 3573.00 3558.58 1329.73 o -6 13 1 2263.56 2386.93 691.01 o -5 13 1 4572.61 6073.64 882.11 o -4 13 1 1068.30 1163.78 394.90 o -3 13 1 11856.43 10932.82 800.59 o -2 13 1 498.75 843.79 358.73 o -1 13 1 18909.49 18655.64 1239.42 o 0 13 1 62.12 332.67 346.59 o 1 13 1 5627.33 5584.52 712.48 o 2 13 1 7474.03 7825.38 821.65 o 3 13 1 6465.68 6636.48 852.40 o 4 13 1 1919.43 1692.24 676.62 o 5 13 1 5789.94 5552.67 1003.48 o 6 13 1 2189.01 2554.82 871.90 o 7 13 1 285.92 59.77 1185.39 o -7 14 1 620.10 536.21 785.11 o -6 14 1 1991.98 2712.03 1072.47 o -5 14 1 460.07 432.03 663.09 o -4 14 1 3741.90 3021.15 694.59 o -3 14 1 509.92 813.17 341.70 o -2 14 1 5864.11 5859.77 731.77 o -1 14 1 526.55 392.90 364.37 o 0 14 1 8099.29 7882.84 1074.55 o 1 14 1 2115.56 2488.45 608.90 o 2 14 1 1797.84 1530.15 525.34 o 3 14 1 1698.08 2305.86 721.96 o 4 14 1 3961.66 3773.35 915.08 o 5 14 1 634.57 588.04 557.53 o 6 14 1 867.66 749.93 800.21 o -6 15 1 59.50 434.33 646.50 o -5 15 1 1350.51 1462.43 899.61 o -4 15 1 21.67 329.13 564.60 o -3 15 1 532.25 855.90 389.17 o -2 15 1 15.82 225.36 337.48 o -1 15 1 807.85 839.54 349.82 o 0 15 1 73.38 -58.77 346.01 o 1 15 1 1698.40 1270.64 495.98 o 2 15 1 397.75 483.85 440.36 o 3 15 1 156.55 968.02 526.08 o 4 15 1 8.57 267.67 526.02 o 5 15 1 810.99 804.68 749.75 o -5 16 1 0.27 -505.18 967.67 o -4 16 1 186.21 -275.60 759.90 o -3 16 1 15.48 -231.96 846.24 o -2 16 1 1556.59 1955.85 838.76 o -1 16 1 0.76 351.33 349.70 o 0 16 1 14.45 -49.89 376.52 o 1 16 1 29.14 529.58 448.21 o 2 16 1 75.71 576.00 478.84 o 3 16 1 599.31 1117.49 571.96 o 4 16 1 137.89 -63.89 485.13 o 5 16 1 1.55 68.80 630.92 o -4 17 1 1.98 479.57 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