#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2202379.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_2202379_Fobs loop_ _publ_author_name 'Yang, Shi-Yao' 'Long, La-Sheng' 'Huang, Rong-Bin' 'Zheng, Lan-Sun' 'Ng, Seik Weng' _publ_section_title ; On the number of uncoordinated water molecules in the open-framework coordination compound, bis(1,2,4,5-benzenetetracarboxylato)dihydroxytetraaquapentacobalt(II) x-hydrate, and the crystal structure of the isomorphous decahydrated zinc(II) analog ; _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m921 _journal_page_last m923 _journal_volume 59 _journal_year 2003 _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 94.993 _cell_angle_gamma 90.000 _cell_length_a 7.4087 _cell_length_b 16.4236 _cell_length_c 14.5347 _exptl_crystal_F_000 1120.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file bt6349Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' btc2OH2.5Zn 14 water in P21/n, Z = 2' _shelx_refln_list_code 4 _shelx_f_calc_maximum 256.30 _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 1425.66 958.68 33.71 o 4 0 0 10501.05 9726.62 140.33 o 6 0 0 372.32 420.32 51.74 o 8 0 0 160.94 140.30 41.31 o 1 1 0 74.70 102.34 8.38 o 2 1 0 1454.30 1108.34 27.66 o 3 1 0 2852.47 3190.24 49.28 o 4 1 0 3811.88 3622.11 65.97 o 5 1 0 12885.39 12930.19 241.97 o 6 1 0 1684.53 1584.18 50.76 o 7 1 0 5692.92 5500.90 117.94 o 8 1 0 10.47 98.95 24.07 o 0 2 0 22428.34 26398.24 330.80 o 1 2 0 22380.32 23679.48 272.73 o 2 2 0 2724.94 2098.70 34.73 o 3 2 0 2521.19 2414.64 43.71 o 4 2 0 16795.79 18300.51 151.58 o 5 2 0 715.59 703.53 31.59 o 6 2 0 802.09 894.80 46.31 o 7 2 0 1430.46 1619.28 66.94 o 8 2 0 1255.44 1295.31 91.81 o 1 3 0 7460.72 6609.93 76.13 o 2 3 0 2542.68 2883.37 41.61 o 3 3 0 8070.56 7908.91 80.03 o 4 3 0 3975.89 4057.53 65.66 o 5 3 0 3357.96 3114.33 132.87 o 6 3 0 3131.60 3186.59 85.07 o 7 3 0 1941.98 1950.34 75.15 o 8 3 0 150.59 329.78 52.36 o 0 4 0 1639.71 2402.14 52.91 o 1 4 0 122.61 143.32 12.29 o 2 4 0 7753.29 7031.66 68.03 o 3 4 0 1633.25 1814.92 40.23 o 4 4 0 6679.14 7002.74 86.74 o 5 4 0 1004.67 1002.26 53.02 o 6 4 0 1431.52 1486.06 55.30 o 7 4 0 172.22 240.58 34.66 o 8 4 0 2919.31 2980.67 181.45 o 1 5 0 1630.78 1672.96 34.68 o 2 5 0 268.35 314.41 17.23 o 3 5 0 4973.13 4511.68 64.56 o 4 5 0 1240.08 1216.21 37.97 o 5 5 0 4737.76 4574.09 100.77 o 6 5 0 0.91 48.34 16.74 o 7 5 0 3484.14 3498.47 153.37 o 8 5 0 1.24 64.17 20.41 o 0 6 0 233.78 293.60 26.20 o 1 6 0 514.76 842.16 27.41 o 2 6 0 1788.32 2270.92 44.79 o 3 6 0 676.10 707.17 27.57 o 4 6 0 9840.07 10240.01 160.27 o 5 6 0 2720.77 2767.82 68.91 o 6 6 0 683.22 593.17 61.52 o 7 6 0 3586.73 3503.24 134.80 o 8 6 0 319.61 479.10 57.63 o 1 7 0 2548.10 2577.67 48.89 o 2 7 0 3771.65 3874.43 66.81 o 3 7 0 21310.45 21892.66 356.31 o 4 7 0 65.23 85.23 15.40 o 5 7 0 79.99 168.13 19.83 o 6 7 0 43.34 116.89 33.22 o 7 7 0 4748.71 4802.72 160.85 o 8 7 0 643.02 779.46 66.22 o 0 8 0 18680.18 20520.85 624.15 o 1 8 0 11523.64 12192.79 220.12 o 2 8 0 6535.31 7276.74 88.40 o 3 8 0 13254.84 14025.00 175.88 o 4 8 0 5951.36 5825.05 130.88 o 5 8 0 1349.57 1222.61 75.02 o 6 8 0 2634.33 2635.17 116.71 o 7 8 0 1111.77 1083.31 78.31 o 8 8 0 140.49 270.84 45.21 o 1 9 0 1494.70 1480.59 42.01 o 2 9 0 4416.12 4367.07 72.53 o 3 9 0 5785.09 5567.86 227.07 o 4 9 0 9599.71 9532.61 283.83 o 5 9 0 2879.96 2443.58 108.07 o 6 9 0 1030.87 905.76 69.53 o 7 9 0 1425.69 1601.74 96.42 o 0 10 0 7254.39 7595.67 138.72 o 1 10 0 14929.49 14956.17 135.98 o 2 10 0 1209.29 1089.57 60.86 o 3 10 0 8308.83 8191.32 126.55 o 4 10 0 1732.04 1467.31 66.78 o 5 10 0 3106.81 3222.03 126.04 o 6 10 0 40.14 104.94 29.04 o 7 10 0 128.74 234.00 41.97 o 1 11 0 5387.13 5310.53 95.86 o 2 11 0 1915.99 1936.07 59.64 o 3 11 0 560.58 455.94 50.18 o 4 11 0 2732.55 2458.15 107.92 o 5 11 0 146.39 152.39 36.86 o 6 11 0 3015.80 2717.10 125.10 o 7 11 0 15.15 76.64 20.01 o 0 12 0 2071.51 1714.44 223.61 o 1 12 0 5844.87 5714.20 93.95 o 2 12 0 5484.47 5497.83 100.21 o 3 12 0 567.57 571.09 53.71 o 4 12 0 711.87 701.51 60.31 o 5 12 0 2190.53 2146.34 108.84 o 6 12 0 29.51 85.74 26.17 o 1 13 0 2170.03 1820.81 66.91 o 2 13 0 24.35 85.75 23.04 o 3 13 0 1.60 53.53 20.52 o 4 13 0 45.27 122.20 34.16 o 5 13 0 740.74 788.95 67.94 o 6 13 0 144.52 227.31 44.00 o 0 14 0 1587.97 1454.98 72.95 o 1 14 0 332.25 298.59 28.55 o 2 14 0 199.59 191.79 32.28 o 3 14 0 470.36 516.48 56.38 o 4 14 0 254.39 357.42 50.85 o 5 14 0 1466.94 1364.36 89.06 o 6 14 0 293.20 394.82 54.95 o 1 15 0 59.45 103.68 22.39 o 2 15 0 25.19 48.74 20.62 o 3 15 0 4310.45 4384.32 149.35 o 4 15 0 0.20 48.59 20.67 o 5 15 0 80.75 112.47 27.29 o 0 16 0 106.25 197.97 43.21 o 1 16 0 3372.88 3397.55 100.29 o 2 16 0 205.40 368.45 42.89 o 3 16 0 850.89 918.34 70.52 o 4 16 0 216.82 236.45 41.44 o 5 16 0 426.73 484.88 60.91 o 1 17 0 646.43 736.74 62.75 o 2 17 0 1103.66 1266.64 81.46 o 3 17 0 1280.57 1171.54 79.77 o 4 17 0 1433.01 1559.97 96.95 o 0 18 0 106.00 167.81 48.08 o 1 18 0 2915.47 2913.60 145.23 o 2 18 0 1956.18 1976.74 125.08 o 3 18 0 1509.23 1406.93 89.86 o 1 19 0 199.09 303.29 67.04 o 2 19 0 379.11 447.31 68.37 o -7 0 1 12086.38 11692.19 244.07 o -5 0 1 19447.20 19209.07 217.24 o -3 0 1 54543.72 50120.67 273.57 o -1 0 1 81.66 87.32 11.30 o 1 0 1 1240.01 1354.33 33.63 o 3 0 1 4730.86 3061.68 77.11 o 5 0 1 5120.61 4918.20 145.14 o 7 0 1 362.85 489.73 74.63 o -8 1 1 1352.14 1415.44 79.86 o -7 1 1 890.87 872.67 49.25 o -6 1 1 5318.66 4987.24 96.28 o -5 1 1 1140.34 1157.04 40.09 o -4 1 1 1596.95 1797.61 43.26 o -3 1 1 3519.25 3471.09 59.82 o -2 1 1 1059.64 1128.16 25.46 o -1 1 1 7617.51 7005.74 132.96 o 0 1 1 62503.17 59807.29 475.64 o 1 1 1 4946.70 4875.72 40.41 o 2 1 1 80.02 47.99 9.55 o 3 1 1 25.13 109.30 13.06 o 4 1 1 11237.46 12057.52 130.36 o 5 1 1 630.27 731.77 32.32 o 6 1 1 83.24 131.38 19.44 o 7 1 1 7.06 68.82 17.29 o 8 1 1 1747.38 1615.10 87.29 o -8 2 1 987.82 1062.91 72.19 o -7 2 1 1320.35 1405.13 61.48 o -6 2 1 3410.38 3016.64 125.50 o -5 2 1 557.46 446.26 25.42 o -4 2 1 12750.15 12760.20 112.45 o -3 2 1 3204.18 3397.66 54.87 o -2 2 1 6911.50 7834.63 94.37 o -1 2 1 9047.55 9400.74 93.51 o 0 2 1 135.48 199.37 9.95 o 1 2 1 32988.75 34443.39 734.41 o 2 2 1 18.78 33.97 9.16 o 3 2 1 1770.43 1836.23 39.05 o 4 2 1 3526.66 3364.25 59.26 o 5 2 1 2030.57 1774.15 63.59 o 6 2 1 2302.70 2130.65 68.11 o 7 2 1 836.59 881.79 49.79 o 8 2 1 111.15 235.37 42.17 o -8 3 1 493.62 551.12 54.27 o -7 3 1 1891.78 1994.85 74.45 o -6 3 1 637.62 805.10 44.85 o -5 3 1 1.50 41.18 10.93 o -4 3 1 513.63 623.58 27.02 o -3 3 1 1132.51 1167.45 31.73 o -2 3 1 7557.75 6362.58 89.31 o -1 3 1 9351.51 11029.12 143.69 o 0 3 1 748.77 1206.76 30.18 o 1 3 1 14124.12 15498.68 212.93 o 2 3 1 1126.03 2051.71 53.31 o 3 3 1 2447.70 2517.97 53.03 o 4 3 1 12894.33 13155.85 158.14 o 5 3 1 611.45 608.60 39.21 o 6 3 1 3396.76 2979.35 85.23 o 7 3 1 332.04 344.04 39.15 o 8 3 1 5713.50 5979.01 252.80 o -8 4 1 89.99 226.64 45.90 o -7 4 1 445.19 502.16 47.43 o -6 4 1 273.89 313.82 28.36 o -5 4 1 1095.15 1032.12 42.62 o -4 4 1 209.93 230.79 17.61 o -3 4 1 7625.03 8001.10 123.04 o -2 4 1 17366.91 17624.11 198.07 o -1 4 1 1094.08 680.92 21.16 o 0 4 1 265.99 298.52 15.24 o 1 4 1 30324.69 34836.63 225.16 o 2 4 1 3731.53 3658.93 49.68 o 3 4 1 2793.86 2494.37 56.08 o 4 4 1 978.98 1001.63 34.79 o 5 4 1 18783.03 18979.47 628.48 o 6 4 1 2.76 30.90 13.57 o 7 4 1 402.40 496.71 47.48 o 8 4 1 86.60 235.99 47.24 o -8 5 1 769.79 889.75 80.16 o -7 5 1 26.93 84.12 23.70 o -6 5 1 1332.66 1200.20 55.39 o -5 5 1 873.25 824.16 38.14 o -4 5 1 83.74 121.29 13.62 o -3 5 1 4235.93 4337.30 61.14 o -2 5 1 2153.56 1936.52 48.83 o -1 5 1 611.53 540.13 23.24 o 0 5 1 115.67 179.42 13.59 o 1 5 1 3717.38 3408.23 52.19 o 2 5 1 1138.13 1389.37 33.25 o 3 5 1 29.46 99.04 16.41 o 4 5 1 9041.19 9432.20 104.05 o 5 5 1 3936.12 3655.02 71.71 o 6 5 1 814.99 830.46 47.20 o 7 5 1 1687.88 1565.49 90.64 o 8 5 1 5522.26 5297.67 172.70 o -8 6 1 200.48 269.40 44.89 o -7 6 1 3903.92 3920.79 166.71 o -6 6 1 1005.15 911.57 48.87 o -5 6 1 45.93 68.28 18.24 o -4 6 1 985.28 1052.42 35.25 o -3 6 1 12669.12 13335.96 135.60 o -2 6 1 4047.17 4342.32 71.77 o -1 6 1 74.65 227.08 15.51 o 0 6 1 1971.01 1661.31 36.97 o 1 6 1 13353.07 13107.73 253.92 o 2 6 1 31119.29 32741.96 282.47 o 3 6 1 26.41 44.50 12.93 o 4 6 1 6932.46 6469.93 547.93 o 5 6 1 4428.48 4626.39 102.42 o 6 6 1 73.42 127.44 26.53 o 7 6 1 1310.53 1357.80 84.98 o 8 6 1 125.31 191.51 35.05 o -8 7 1 451.45 591.09 63.65 o -7 7 1 1245.16 1311.85 83.15 o -6 7 1 4636.09 4534.40 126.13 o -5 7 1 1089.25 1192.95 52.93 o -4 7 1 3194.35 2919.02 130.51 o -3 7 1 958.32 1096.09 34.45 o -2 7 1 1415.87 1344.05 36.55 o -1 7 1 534.31 360.81 19.69 o 0 7 1 24480.17 23874.40 144.46 o 1 7 1 747.55 630.16 25.12 o 2 7 1 3843.18 3727.82 59.75 o 3 7 1 3017.69 3047.30 57.71 o 4 7 1 12023.40 12232.36 317.75 o 5 7 1 1949.42 2000.66 80.35 o 6 7 1 8.27 43.75 22.65 o 7 7 1 4077.98 3913.34 148.52 o 8 7 1 25.45 117.71 27.94 o -8 8 1 53.94 108.42 27.45 o -7 8 1 2766.02 2866.33 127.40 o -6 8 1 3098.29 2949.35 121.89 o -5 8 1 2289.52 2428.33 76.48 o -4 8 1 8847.06 8920.22 235.62 o -3 8 1 32673.18 33591.20 428.83 o -2 8 1 41.88 82.68 11.51 o -1 8 1 2352.54 2394.17 50.12 o 0 8 1 2770.85 2674.83 53.40 o 1 8 1 425.45 435.10 22.70 o 2 8 1 166.82 292.60 19.42 o 3 8 1 4169.94 3993.46 90.04 o 4 8 1 1173.26 1192.17 44.86 o 5 8 1 2.16 35.04 17.98 o 6 8 1 507.17 606.50 61.40 o 7 8 1 1864.54 1865.91 103.18 o -7 9 1 929.67 877.87 71.88 o -6 9 1 1927.13 1916.28 100.41 o -5 9 1 1111.54 1118.74 61.22 o -4 9 1 1967.71 2049.89 67.88 o -3 9 1 3543.46 3350.32 64.15 o -2 9 1 153.80 231.22 18.91 o -1 9 1 3221.94 3494.36 63.80 o 0 9 1 11099.99 11215.48 137.42 o 1 9 1 7762.36 8572.62 98.84 o 2 9 1 1668.41 1535.65 43.16 o 3 9 1 5279.72 4893.29 118.97 o 4 9 1 1853.07 1740.00 73.46 o 5 9 1 721.64 584.67 59.97 o 6 9 1 440.94 598.26 61.21 o 7 9 1 48.42 146.60 34.70 o -7 10 1 293.63 382.83 52.91 o -6 10 1 1797.97 1820.53 100.27 o -5 10 1 560.54 589.46 62.41 o -4 10 1 8412.95 7596.90 148.74 o -3 10 1 3318.73 2814.33 77.41 o -2 10 1 11779.92 12229.24 506.09 o -1 10 1 255.92 294.67 21.39 o 0 10 1 5382.23 5090.07 79.41 o 1 10 1 8937.24 8622.38 103.96 o 2 10 1 109.32 150.14 17.37 o 3 10 1 266.73 352.37 26.99 o 4 10 1 1277.93 1329.18 78.22 o 5 10 1 120.14 148.37 36.30 o 6 10 1 852.77 972.55 73.07 o 7 10 1 102.61 188.31 38.95 o -7 11 1 1002.42 1091.63 81.84 o -6 11 1 153.96 286.54 46.35 o -5 11 1 113.32 124.04 33.79 o -4 11 1 12.68 30.43 18.02 o -3 11 1 193.92 175.15 24.13 o -2 11 1 5580.05 5263.97 91.04 o -1 11 1 3124.40 3088.15 65.67 o 0 11 1 1867.68 1981.01 54.49 o 1 11 1 4961.80 4874.72 82.02 o 2 11 1 6273.09 5560.94 332.48 o 3 11 1 2602.25 2449.36 67.75 o 4 11 1 2453.53 2214.08 100.40 o 5 11 1 2941.87 2765.85 121.19 o 6 11 1 576.26 757.42 69.97 o 7 11 1 5.39 86.23 21.87 o -6 12 1 1530.08 1323.50 88.49 o -5 12 1 2832.45 2875.93 124.37 o -4 12 1 492.21 450.36 45.31 o -3 12 1 2.09 20.60 17.28 o -2 12 1 1879.95 1743.56 66.23 o -1 12 1 1643.90 1582.00 102.71 o 0 12 1 5209.19 5006.72 151.14 o 1 12 1 3073.16 3230.69 75.68 o 2 12 1 1575.92 1551.82 59.12 o 3 12 1 1729.21 1740.80 89.88 o 4 12 1 368.45 362.63 49.76 o 5 12 1 1283.21 1316.84 83.96 o 6 12 1 54.60 192.05 40.11 o -6 13 1 9.34 66.10 23.51 o -5 13 1 71.08 165.40 37.72 o -4 13 1 86.87 121.43 33.11 o -3 13 1 227.19 255.65 37.02 o -2 13 1 3172.00 2511.61 88.94 o -1 13 1 79.23 133.62 17.43 o 0 13 1 433.19 387.83 39.71 o 1 13 1 95.27 131.44 21.93 o 2 13 1 3338.74 3189.58 81.60 o 3 13 1 671.55 607.82 56.69 o 4 13 1 2312.67 1984.29 101.16 o 5 13 1 2478.86 2412.18 117.13 o 6 13 1 166.21 255.87 43.78 o -6 14 1 20.39 86.06 23.96 o -5 14 1 333.39 452.23 58.34 o -4 14 1 3.95 52.49 22.33 o -3 14 1 1527.78 1397.89 71.82 o -2 14 1 722.17 682.52 49.79 o -1 14 1 1381.05 1355.25 58.73 o 0 14 1 3143.35 3215.06 83.62 o 1 14 1 10.80 70.37 17.38 o 2 14 1 3956.89 3978.06 103.29 o 3 14 1 793.01 742.49 62.27 o 4 14 1 2572.85 2543.98 117.03 o 5 14 1 269.81 344.84 49.47 o 6 14 1 1136.08 1060.73 89.01 o -5 15 1 6.52 96.99 28.83 o -4 15 1 102.12 207.19 40.41 o -3 15 1 37.30 102.48 25.13 o -2 15 1 783.35 824.20 54.45 o -1 15 1 229.70 312.79 33.43 o 0 15 1 1331.70 1535.04 65.68 o 1 15 1 8.41 55.23 16.02 o 2 15 1 4.95 46.15 22.30 o 3 15 1 2635.24 2587.69 115.86 o 4 15 1 402.88 521.70 60.84 o 5 15 1 1168.47 1206.90 84.79 o -5 16 1 3.49 106.54 25.41 o -4 16 1 1646.14 1702.13 98.62 o -3 16 1 305.99 449.13 54.86 o -2 16 1 2085.28 2067.79 87.99 o 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