#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/50/2205002.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_2205002_Fobs loop_ _publ_author_name 'Zhu, Zhi-Biao' 'Gao, Shan' 'Huo, Li-Hua' 'Ng, Seik Weng' _publ_section_title ; Poly[bis[aquamercury(I)]-di-\m-aqua-\m-1,5-naphthalenedisulfonato] ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m288 _journal_page_last m289 _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 112.795 _cell_angle_gamma 90.000 _cell_length_a 13.1993 _cell_length_b 5.6988 _cell_length_c 11.0389 _exptl_crystal_F_000 692.00 _reflns_d_resolution_high 0.7688 _[local]_cod_data_source_file bt6580Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 298.05 _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 2 0 0 10752.33 10998.94 68.04 o 3 0 0 52.33 153.65 7.84 o 4 0 0 997.81 1219.26 91.35 o 5 0 0 2635.66 2368.91 233.70 o 6 0 0 54462.82 60001.50 3192.46 o 7 0 0 37773.61 41784.05 2590.11 o 9 0 0 2779.91 2805.51 440.71 o 10 0 0 104.61 72.43 35.06 o 11 0 0 1486.52 1738.89 633.84 o 12 0 0 5752.72 6265.68 147.81 o 13 0 0 4009.85 4890.04 56.67 o 14 0 0 1429.03 1628.86 36.53 o 15 0 0 1443.44 1425.74 70.27 o 1 1 0 562.65 515.56 10.56 o 2 1 0 34082.29 29846.54 2596.20 o 3 1 0 65603.86 70785.90 3011.48 o 4 1 0 31946.98 34627.63 592.53 o 5 1 0 8986.84 10219.19 352.02 o 6 1 0 2384.91 2118.43 343.78 o 7 1 0 1780.16 1731.07 85.34 o 8 1 0 4164.28 4763.51 202.72 o 9 1 0 12530.65 13611.44 1133.38 o 10 1 0 6618.67 7528.42 352.25 o 11 1 0 2030.25 2163.06 126.68 o 12 1 0 2059.02 2123.31 176.01 o 13 1 0 966.70 967.99 96.59 o 14 1 0 3.58 36.49 20.10 o 15 1 0 1503.55 1283.77 713.62 o 0 2 0 7080.89 6283.93 57.29 o 1 2 0 378.91 348.12 14.52 o 2 2 0 355.87 362.89 26.96 o 3 2 0 950.26 1087.01 40.03 o 4 2 0 481.82 466.62 20.94 o 5 2 0 1982.69 1660.31 89.60 o 6 2 0 8991.93 8594.30 536.28 o 7 2 0 2408.78 1899.82 306.95 o 8 2 0 109.84 94.71 16.15 o 9 2 0 1784.82 1521.14 151.46 o 10 2 0 2307.00 1824.12 157.61 o 11 2 0 544.19 458.06 18.65 o 12 2 0 614.16 547.33 78.65 o 13 2 0 277.64 302.30 30.44 o 14 2 0 11.30 -14.97 29.62 o 15 2 0 56.29 60.06 26.19 o 1 3 0 4892.49 4722.43 163.83 o 2 3 0 3074.07 2742.21 398.28 o 3 3 0 1353.78 1265.66 165.82 o 4 3 0 4108.10 3838.77 539.75 o 5 3 0 3798.40 4141.68 80.85 o 6 3 0 0.19 29.63 21.22 o 7 3 0 3165.09 2568.57 276.53 o 8 3 0 1487.01 877.11 282.32 o 9 3 0 217.63 228.50 16.49 o 10 3 0 887.63 1098.58 436.16 o 11 3 0 1197.45 1132.71 120.24 o 12 3 0 19.09 109.30 28.94 o 13 3 0 626.77 668.44 45.94 o 14 3 0 542.22 523.50 58.17 o 0 4 0 9885.33 8273.48 385.87 o 1 4 0 8977.48 7640.12 160.69 o 2 4 0 6762.25 6152.83 402.44 o 3 4 0 77.36 76.49 15.70 o 4 4 0 4281.67 4052.23 167.02 o 5 4 0 5427.18 5075.77 501.87 o 6 4 0 6535.48 6234.23 928.82 o 7 4 0 7540.68 7476.89 956.74 o 8 4 0 4988.49 4862.72 37.04 o 9 4 0 840.34 732.26 28.74 o 10 4 0 645.11 608.90 31.55 o 11 4 0 333.07 371.91 32.41 o 12 4 0 844.48 -11.09 53.12 o 13 4 0 1180.96 1523.61 42.81 o 1 5 0 4167.87 3427.22 249.61 o 2 5 0 6207.83 5554.19 166.17 o 3 5 0 4736.60 4344.23 428.66 o 4 5 0 5762.14 6264.29 865.13 o 5 5 0 5952.69 6654.58 771.86 o 6 5 0 888.51 936.20 30.21 o 7 5 0 142.03 132.64 43.37 o 8 5 0 1621.22 1699.07 34.50 o 9 5 0 1509.90 1684.49 48.12 o 10 5 0 2461.63 2905.43 46.62 o 11 5 0 2200.48 2643.63 49.23 o 0 6 0 3241.99 3438.66 68.20 o 1 6 0 1115.24 1169.83 54.54 o 2 6 0 1837.34 1893.32 156.64 o 3 6 0 134.79 104.33 36.80 o 4 6 0 89.58 72.05 37.72 o 5 6 0 111.83 137.21 29.13 o 6 6 0 733.71 854.99 117.76 o 7 6 0 1184.06 1281.02 49.68 o 8 6 0 1449.72 1670.86 772.05 o 9 6 0 592.76 758.42 73.87 o 1 7 0 13.25 16.86 35.08 o 2 7 0 11.66 -1.11 22.70 o 3 7 0 3.08 4.88 27.37 o 4 7 0 50.43 58.47 34.25 o 5 7 0 279.09 174.95 33.90 o -16 1 1 375.86 279.35 93.19 o -15 1 1 699.19 767.12 105.82 o -14 1 1 788.88 864.49 236.48 o -13 1 1 1852.07 1413.32 371.60 o -12 1 1 1524.30 1496.93 267.78 o -11 1 1 477.46 439.94 71.59 o -10 1 1 311.70 314.54 22.59 o -9 1 1 3726.25 2987.79 378.62 o -8 1 1 7315.23 7852.72 261.67 o -7 1 1 11803.64 11194.94 643.02 o -6 1 1 14450.08 12724.43 1256.27 o -5 1 1 6014.92 5745.74 215.77 o -4 1 1 489.22 457.47 10.36 o -3 1 1 5185.90 4690.91 499.88 o -2 1 1 11693.94 10890.23 941.06 o -1 1 1 13846.61 14217.49 763.17 o 0 1 1 29724.87 33600.02 372.75 o 1 1 1 11000.83 11570.37 385.52 o 2 1 1 3850.25 4047.85 189.59 o 3 1 1 2504.00 2305.77 190.17 o 4 1 1 11465.90 9721.69 89.89 o 5 1 1 11743.10 9055.20 542.04 o 6 1 1 15392.04 13680.45 1340.03 o 7 1 1 7047.59 6261.78 690.83 o 8 1 1 4692.68 4725.66 250.23 o 9 1 1 183.35 187.28 24.00 o 10 1 1 10.83 18.42 9.42 o 11 1 1 1192.92 1417.45 206.26 o 12 1 1 1202.90 1422.61 208.43 o 13 1 1 1138.52 1269.47 37.69 o 14 1 1 293.77 315.08 95.85 o 15 1 1 6.85 29.80 21.99 o -15 2 1 951.06 1226.36 196.09 o -14 2 1 16.66 2.44 21.37 o -13 2 1 1084.84 733.06 248.86 o -12 2 1 3519.82 4006.50 432.01 o -11 2 1 8335.58 5842.07 1797.59 o -10 2 1 7215.23 6644.21 935.23 o -9 2 1 10852.86 11760.13 271.34 o -8 2 1 2312.03 2444.24 112.83 o -7 2 1 17.78 20.22 8.87 o -6 2 1 8312.09 7033.94 501.79 o -5 2 1 27597.88 28386.15 1405.86 o -4 2 1 45081.52 44633.42 2155.97 o -3 2 1 34532.94 38369.91 1501.11 o -2 2 1 14824.73 12177.83 1555.42 o -1 2 1 917.46 1033.58 36.37 o 0 2 1 718.92 642.91 21.93 o 1 2 1 21048.17 23188.84 550.07 o 2 2 1 41264.30 45602.10 9924.55 o 3 2 1 64324.76 66283.17 11412.51 o 4 2 1 22468.84 20566.19 3910.18 o 5 2 1 4711.32 3966.49 499.56 o 6 2 1 19.03 22.21 8.49 o 7 2 1 1210.01 704.54 381.24 o 8 2 1 3838.97 3632.82 148.31 o 9 2 1 14149.03 12645.13 1077.59 o 10 2 1 8097.67 7508.25 994.49 o 11 2 1 3064.77 3291.74 85.28 o 12 2 1 224.37 193.19 15.05 o 13 2 1 40.86 72.44 47.97 o 14 2 1 52.36 59.18 30.95 o -14 3 1 948.40 1248.17 88.00 o -13 3 1 2435.45 2727.26 884.78 o -12 3 1 1841.57 2137.53 339.88 o -11 3 1 39.17 29.34 18.61 o -10 3 1 1477.39 1499.92 198.44 o -9 3 1 9129.04 9333.22 449.81 o -8 3 1 4944.56 5023.39 304.71 o -7 3 1 12268.71 13109.69 871.95 o -6 3 1 14385.02 16561.52 1133.35 o -5 3 1 5179.47 4971.96 323.24 o -4 3 1 145.94 203.85 8.38 o -3 3 1 13712.18 13323.05 751.23 o -2 3 1 16620.77 15099.74 656.62 o -1 3 1 28502.32 29087.51 1005.92 o 0 3 1 28624.56 28479.55 1997.76 o 1 3 1 22441.02 20784.76 1027.85 o 2 3 1 4762.50 4326.98 464.35 o 3 3 1 139.35 161.63 23.53 o 4 3 1 3620.44 3842.54 52.18 o 5 3 1 7271.71 6785.29 931.06 o 6 3 1 14643.94 13843.41 1637.40 o 7 3 1 11215.47 11088.54 1323.99 o 8 3 1 3531.08 3677.22 350.13 o 9 3 1 279.62 252.08 35.31 o 10 3 1 4.77 -9.23 34.59 o 11 3 1 682.12 851.34 503.60 o 12 3 1 1835.28 2130.10 39.39 o 13 3 1 2389.77 2387.02 745.89 o -13 4 1 697.60 713.68 258.81 o -12 4 1 656.76 720.78 52.18 o -11 4 1 1160.85 1318.10 51.30 o -10 4 1 449.01 376.69 36.12 o -9 4 1 611.37 695.45 33.25 o -8 4 1 218.15 196.08 18.72 o -7 4 1 1623.26 1508.71 106.68 o -6 4 1 1987.24 1902.08 92.65 o -5 4 1 2509.98 2149.71 69.58 o -4 4 1 4922.65 4945.38 416.94 o -3 4 1 5507.39 4711.91 759.41 o -2 4 1 2569.68 2452.34 212.15 o -1 4 1 11.47 26.18 12.45 o 0 4 1 296.57 270.31 29.04 o 1 4 1 441.44 413.22 31.68 o 2 4 1 1387.05 1310.58 39.04 o 3 4 1 6279.90 6316.49 1265.34 o 4 4 1 3814.20 3511.93 334.53 o 5 4 1 1818.11 1757.46 111.37 o 6 4 1 97.33 103.51 31.60 o 7 4 1 79.08 72.38 30.28 o 8 4 1 7.19 23.84 26.04 o 9 4 1 1399.16 1468.30 43.47 o 10 4 1 1168.78 1187.28 78.57 o 11 4 1 878.28 997.26 609.27 o 12 4 1 377.96 298.61 54.46 o -12 5 1 329.92 422.48 40.30 o -11 5 1 416.11 411.40 37.53 o -10 5 1 471.26 354.41 265.42 o -9 5 1 84.11 105.88 30.33 o -8 5 1 65.34 33.76 28.20 o -7 5 1 95.47 138.53 28.31 o -6 5 1 21.20 43.70 22.44 o -5 5 1 583.58 470.09 23.96 o -4 5 1 636.98 575.90 26.44 o -3 5 1 55.00 75.60 13.13 o -2 5 1 451.28 463.22 49.63 o -1 5 1 961.32 845.53 47.84 o 0 5 1 50.82 72.89 23.61 o 1 5 1 19.43 12.00 12.89 o 2 5 1 17.11 20.00 20.39 o 3 5 1 7.73 35.26 22.17 o 4 5 1 286.71 229.80 50.07 o 5 5 1 963.95 982.49 33.42 o 6 5 1 51.79 68.29 43.59 o 7 5 1 36.32 16.55 88.10 o 8 5 1 166.21 188.68 32.10 o 9 5 1 178.87 223.97 33.24 o 10 5 1 873.07 987.09 87.30 o 11 5 1 330.58 462.47 44.36 o -9 6 1 478.20 550.01 39.21 o -8 6 1 331.67 332.86 36.00 o -7 6 1 188.93 226.78 31.95 o -6 6 1 130.16 100.32 28.53 o -5 6 1 1765.54 1986.10 421.93 o -4 6 1 2116.81 1890.69 228.93 o -3 6 1 1612.74 1406.84 75.82 o -2 6 1 542.86 505.00 65.68 o -1 6 1 409.40 373.28 43.80 o 0 6 1 9.91 15.36 28.45 o 1 6 1 1493.93 1475.26 92.03 o 2 6 1 1973.86 1705.53 337.65 o 3 6 1 1498.15 1096.90 235.16 o 4 6 1 519.82 457.00 43.86 o 5 6 1 170.47 150.69 34.97 o 6 6 1 7.52 45.88 70.34 o 7 6 1 780.10 722.29 52.65 o 8 6 1 1143.92 1196.76 70.23 o -5 7 1 279.26 329.31 98.52 o -4 7 1 41.84 114.57 46.13 o -3 7 1 250.45 183.97 33.91 o -2 7 1 1056.85 987.59 75.77 o -1 7 1 1482.36 1320.06 224.00 o 0 7 1 1202.62 1080.84 96.35 o 1 7 1 772.20 883.98 39.10 o 2 7 1 567.34 617.40 44.19 o 3 7 1 23.34 11.99 38.75 o 4 7 1 710.11 717.29 117.29 o -16 0 2 1575.66 1627.60 43.93 o -15 0 2 4081.20 444.38 423.02 o -14 0 2 1886.20 2482.46 381.09 o -13 0 2 2836.22 2895.38 388.57 o -12 0 2 1252.01 1340.83 283.46 o -11 0 2 35.69 44.13 37.83 o -10 0 2 10235.69 10102.82 1992.81 o -9 0 2 18991.43 19107.97 514.72 o -8 0 2 25351.83 26940.64 1962.72 o -7 0 2 24642.02 25185.91 412.38 o -6 0 2 58402.95 62471.93 1927.77 o -5 0 2 6412.73 4575.42 1482.62 o -4 0 2 6744.36 7150.36 147.65 o -3 0 2 41819.16 41014.02 830.34 o -2 0 2 52171.80 51297.51 67.59 o -1 0 2 32080.34 25587.62 813.15 o 0 0 2 88836.45 100246.22 3340.87 o 1 0 2 32101.93 37191.47 307.31 o 2 0 2 1303.61 1743.32 46.94 o 3 0 2 5467.35 3068.75 1367.91 o 4 0 2 21871.47 20369.85 59.51 o 5 0 2 32357.08 33615.48 3073.34 o 6 0 2 29008.93 28547.78 3090.92 o 7 0 2 14062.47 14118.20 2057.57 o 8 0 2 1154.01 1146.56 23.59 o 9 0 2 0.66 33.08 13.18 o 10 0 2 240.62 305.50 20.77 o 11 0 2 2629.32 2759.01 84.83 o 12 0 2 5732.27 6464.44 446.79 o 13 0 2 3812.61 4309.30 42.70 o 14 0 2 716.48 752.84 34.40 o -16 1 2 129.70 211.11 41.95 o -15 1 2 320.05 219.96 78.69 o -14 1 2 260.46 98.04 28.98 o -13 1 2 3341.34 3172.60 411.57 o -12 1 2 6016.98 5376.47 1043.54 o -11 1 2 3686.65 3824.99 124.99 o -10 1 2 5697.85 5891.20 233.68 o -9 1 2 8242.63 8196.54 488.84 o -8 1 2 268.35 247.16 17.46 o -7 1 2 12544.85 10622.14 1630.31 o -6 1 2 26225.06 26458.07 322.82 o -5 1 2 11201.20 10139.06 138.59 o -4 1 2 26023.34 24580.45 1095.74 o -3 1 2 58001.41 53525.74 5178.05 o -2 1 2 16156.59 14600.51 659.32 o -1 1 2 1.96 11.27 13.00 o 0 1 2 44808.64 51161.33 1139.38 o 1 1 2 7675.03 7633.47 152.23 o 2 1 2 24328.61 25292.15 781.02 o 3 1 2 35198.98 36602.45 2504.38 o 4 1 2 18273.19 19694.77 757.10 o 5 1 2 3241.14 3458.04 275.63 o 6 1 2 1354.06 1146.72 190.89 o 7 1 2 2536.03 2320.93 149.04 o 8 1 2 3378.85 3695.74 225.02 o 9 1 2 10024.87 10618.58 480.27 o 10 1 2 4240.24 3562.71 2037.29 o 11 1 2 1560.30 1793.63 121.45 o 12 1 2 25.92 22.84 14.78 o 13 1 2 4.50 6.93 23.20 o 14 1 2 25.97 22.11 19.90 o -16 2 2 802.29 568.30 153.55 o -15 2 2 801.28 638.25 187.38 o -14 2 2 46.21 33.38 41.36 o -13 2 2 10.23 29.20 22.80 o -12 2 2 304.76 192.06 68.19 o -11 2 2 24.29 -3.53 30.92 o -10 2 2 1371.11 1458.51 49.36 o -9 2 2 4289.49 4504.12 85.33 o -8 2 2 290.61 273.82 13.86 o -7 2 2 27.60 61.07 12.58 o -6 2 2 616.57 643.43 78.38 o -5 2 2 1.55 37.35 11.18 o -4 2 2 704.29 672.34 24.72 o -3 2 2 3319.07 3440.39 115.34 o -2 2 2 1480.13 1532.77 48.95 o -1 2 2 6291.32 6456.85 257.99 o 0 2 2 9110.95 9284.31 471.70 o 1 2 2 2415.89 2319.25 101.79 o 2 2 2 1548.25 1758.58 59.81 o 3 2 2 0.23 15.15 11.18 o 4 2 2 227.91 280.74 44.54 o 5 2 2 182.08 203.07 45.23 o 6 2 2 3744.52 3677.65 440.83 o 7 2 2 5423.18 5267.87 326.88 o 8 2 2 104.21 79.69 22.43 o 9 2 2 28.42 19.54 8.85 o 10 2 2 85.97 27.18 17.19 o 11 2 2 221.28 251.75 25.19 o 12 2 2 120.45 151.14 36.45 o 13 2 2 310.28 297.03 146.15 o 14 2 2 172.38 243.61 50.98 o -15 3 2 25.93 -2.61 64.58 o -14 3 2 4.67 15.89 29.56 o -13 3 2 130.09 26.53 38.36 o -12 3 2 49.51 117.04 24.92 o -11 3 2 1793.75 1941.67 104.02 o -10 3 2 3489.11 3752.83 201.05 o -9 3 2 874.41 1056.81 89.04 o -8 3 2 17.67 49.31 10.45 o -7 3 2 71.72 121.42 18.67 o -6 3 2 778.90 769.16 39.89 o -5 3 2 4133.74 4472.64 229.55 o -4 3 2 5840.84 6138.41 106.95 o -3 3 2 2695.63 2660.11 136.02 o -2 3 2 1219.63 1249.36 76.27 o -1 3 2 981.76 993.02 20.59 o 0 3 2 1060.47 973.74 16.03 o 1 3 2 7190.74 6746.78 254.80 o 2 3 2 4457.25 3404.65 209.79 o 3 3 2 366.87 305.56 18.71 o 4 3 2 86.32 116.02 23.76 o 5 3 2 241.95 244.97 77.77 o 6 3 2 128.35 86.74 24.91 o 7 3 2 3048.79 3275.39 72.89 o 8 3 2 3477.99 3799.87 46.91 o 9 3 2 638.08 619.64 52.88 o 10 3 2 20.86 114.86 40.13 o 11 3 2 41.16 58.06 32.52 o 12 3 2 8.43 -7.68 34.20 o 13 3 2 257.34 352.45 38.98 o -14 4 2 1863.46 1412.66 64.30 o -13 4 2 2008.93 2006.04 44.84 o -12 4 2 620.87 581.67 73.16 o -11 4 2 4.36 31.61 16.47 o -10 4 2 130.40 165.84 19.36 o -9 4 2 2792.28 3280.70 195.91 o -8 4 2 8462.38 9899.43 338.27 o -7 4 2 7885.80 6485.92 1444.90 o -6 4 2 2465.32 2564.29 84.08 o -5 4 2 486.04 501.86 53.02 o -4 4 2 97.81 110.26 23.07 o -3 4 2 3239.32 3285.00 158.58 o -2 4 2 15789.58 14790.80 2267.75 o -1 4 2 20525.98 20774.98 1073.27 o 0 4 2 6862.70 7065.31 774.68 o 1 4 2 1945.48 1955.01 187.23 o 2 4 2 210.01 221.88 28.16 o 3 4 2 311.58 255.65 52.62 o 4 4 2 6402.97 7203.18 203.00 o 5 4 2 9140.27 9266.06 773.52 o 6 4 2 5252.47 5398.00 231.19 o 7 4 2 2493.70 2632.83 59.09 o 8 4 2 362.16 421.12 73.16 o 9 4 2 14.72 44.52 30.29 o 10 4 2 1302.10 1471.58 47.92 o 11 4 2 1254.57 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