#------------------------------------------------------------------------------ #$Date: 2011-09-28 14:24:46 +0000 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: svn://cod.ibt.lt/cod/hkl/2/01/26/2012609.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_2012609_Fobs loop_ _publ_author_name 'Wu, Chuan-De' 'Lu, Can-Zhong' 'Yu, Ya-Qin' 'Zhuang, Hong-Hui' 'Huang, Jin-Shun' _publ_section_title ; catena-Poly[bis[tetraaquacobalt(II)-\m-4,4'-bipyridine-\k^2^N:N'] benzene-1,2,4,5-tetracarboxylate(4{-}) dihydrate] ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m197 _journal_page_last m198 _journal_volume 58 _journal_year 2002 _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 95.476 _cell_angle_gamma 90.000 _cell_length_a 20.0909 _cell_length_b 11.3466 _cell_length_c 15.6407 _exptl_crystal_F_000 1776.00 _reflns_d_resolution_high 0.8401 _[local]_cod_data_source_file vj1159Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' d in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 611.38 _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 0 174.41 456.35 15.48 o 4 0 0 148134.64 139968.91 3509.87 o 6 0 0 11221.39 11030.96 290.37 o 8 0 0 34555.20 33155.04 848.54 o 10 0 0 30063.35 31535.83 813.70 o 12 0 0 485.28 443.30 34.23 o 14 0 0 6195.84 6425.17 195.62 o 16 0 0 766.70 816.53 51.34 o 18 0 0 2906.56 2961.52 113.28 o 20 0 0 10687.40 11436.06 337.46 o 22 0 0 161.49 376.47 49.71 o 1 1 0 14135.91 14666.78 262.13 o 3 1 0 893.21 1340.07 65.20 o 5 1 0 11621.08 12405.46 365.47 o 7 1 0 3138.59 3024.40 74.99 o 9 1 0 75967.30 77574.89 1388.22 o 11 1 0 9423.54 9956.41 361.15 o 13 1 0 281.65 228.14 18.91 o 15 1 0 5184.89 5065.29 114.97 o 17 1 0 6067.15 6235.73 214.76 o 19 1 0 1265.16 1057.67 125.09 o 21 1 0 11.21 71.77 134.86 o 23 1 0 534.50 370.77 61.12 o 0 2 0 164.89 268.92 11.41 o 2 2 0 85112.10 85868.20 1243.10 o 4 2 0 14393.83 15975.77 618.94 o 6 2 0 71978.57 76942.34 1371.56 o 8 2 0 12482.71 12953.83 243.04 o 10 2 0 48469.24 47635.34 1264.83 o 12 2 0 119.25 149.00 15.78 o 14 2 0 4746.53 4842.85 109.18 o 16 2 0 26.49 62.19 61.93 o 18 2 0 3820.43 3789.45 98.22 o 20 2 0 17.49 19.28 25.64 o 22 2 0 379.72 299.06 50.52 o 1 3 0 14755.38 14865.14 219.43 o 3 3 0 45244.31 45415.76 978.29 o 5 3 0 7976.44 8018.96 150.31 o 7 3 0 57709.11 63265.13 1656.94 o 9 3 0 677.38 1026.73 30.56 o 11 3 0 4462.18 4198.57 92.39 o 13 3 0 240.23 346.44 22.96 o 15 3 0 774.26 765.93 35.02 o 17 3 0 5721.91 5942.59 169.93 o 19 3 0 3151.01 2946.04 122.24 o 21 3 0 509.49 523.16 57.04 o 23 3 0 118.61 -34.22 46.45 o 0 4 0 104882.26 96060.05 1706.51 o 2 4 0 371.50 305.03 11.85 o 4 4 0 36781.54 37391.25 855.91 o 6 4 0 339.79 265.20 23.73 o 8 4 0 37434.20 36756.23 664.31 o 10 4 0 4972.65 5225.00 109.38 o 12 4 0 10708.84 11300.02 408.83 o 14 4 0 365.78 321.88 38.30 o 16 4 0 4908.90 4972.31 170.33 o 18 4 0 449.29 427.00 50.52 o 20 4 0 4783.67 5360.93 193.15 o 22 4 0 25.79 -39.11 39.11 o 1 5 0 33877.02 34713.02 509.47 o 3 5 0 20957.83 21733.52 322.50 o 5 5 0 10165.14 10515.80 334.17 o 7 5 0 7837.66 7484.19 503.96 o 9 5 0 13962.71 14636.19 869.57 o 11 5 0 6215.84 5704.65 178.50 o 13 5 0 4557.35 4853.34 162.19 o 15 5 0 2432.57 1952.59 88.01 o 17 5 0 9008.94 8714.89 272.24 o 19 5 0 1705.61 1759.40 98.60 o 21 5 0 1344.76 1143.31 79.05 o 0 6 0 18346.74 19000.66 355.61 o 2 6 0 27920.02 26871.75 406.22 o 4 6 0 717.83 633.26 39.39 o 6 6 0 19650.40 19030.46 355.98 o 8 6 0 2454.90 2506.81 92.91 o 10 6 0 23579.38 23222.63 619.84 o 12 6 0 891.29 777.42 48.89 o 14 6 0 4906.96 5721.30 189.89 o 16 6 0 758.34 630.73 57.04 o 18 6 0 2216.41 2335.57 109.20 o 20 6 0 1.57 -37.48 37.48 o 1 7 0 5722.81 5639.12 81.45 o 3 7 0 10126.13 10850.00 210.38 o 5 7 0 645.89 615.89 46.45 o 7 7 0 16554.07 16733.79 318.55 o 9 7 0 10058.46 10355.00 297.53 o 11 7 0 11318.00 11598.30 334.22 o 13 7 0 1955.09 2250.01 97.79 o 15 7 0 1118.52 1025.15 66.01 o 17 7 0 1857.42 1928.09 99.42 o 19 7 0 466.12 532.12 69.27 o 0 8 0 25269.91 25281.84 466.54 o 2 8 0 1662.93 1742.50 134.11 o 4 8 0 6154.24 6161.38 130.22 o 6 8 0 2233.24 1980.54 55.86 o 8 8 0 4876.97 4601.32 119.40 o 10 8 0 1702.95 1801.79 80.68 o 12 8 0 805.67 804.30 54.60 o 14 8 0 49.87 88.82 39.11 o 16 8 0 3675.22 4053.58 157.29 o 18 8 0 665.06 749.70 74.16 o 1 9 0 4024.89 4353.94 102.57 o 3 9 0 3542.09 3825.91 75.19 o 5 9 0 3243.19 3421.70 84.71 o 7 9 0 13430.68 14746.78 288.79 o 9 9 0 2887.18 2942.61 79.47 o 11 9 0 138.37 134.46 38.30 o 13 9 0 1918.31 1479.89 85.57 o 15 9 0 521.57 795.33 70.90 o 17 9 0 1256.20 1355.18 87.19 o 0 10 0 309.64 232.24 35.85 o 2 10 0 3914.67 4091.46 267.72 o 4 10 0 158.23 191.11 26.36 o 6 10 0 6663.54 6604.12 207.83 o 8 10 0 1375.57 1215.37 161.35 o 10 10 0 13045.12 14536.00 417.36 o 12 10 0 304.26 215.94 55.41 o 14 10 0 2798.31 2889.75 127.94 o 1 11 0 7257.89 7171.18 162.10 o 3 11 0 4254.68 4375.57 261.20 o 5 11 0 2366.08 2409.71 256.30 o 7 11 0 2519.91 2157.94 92.09 o 9 11 0 354.93 547.60 53.78 o 11 11 0 1883.89 2073.96 105.94 o 13 11 0 1124.39 1220.72 83.12 o 0 12 0 4647.16 5505.16 192.33 o 2 12 0 19.37 91.16 34.51 o 4 12 0 6308.94 7736.15 942.15 o 6 12 0 129.19 -48.49 48.49 o 8 12 0 1660.36 2903.53 150.76 o 1 13 0 709.85 745.20 52.09 o 3 13 0 1206.74 1369.52 142.20 o 5 13 0 192.18 309.65 87.19 o -23 1 1 645.68 483.23 62.75 o -21 1 1 1091.88 1084.65 162.17 o -19 1 1 1935.86 1856.28 61.27 o -17 1 1 35.44 32.86 46.45 o -15 1 1 746.15 783.96 85.56 o -13 1 1 8657.39 9139.90 184.05 o -11 1 1 11736.65 12328.69 246.64 o -9 1 1 33930.71 37943.45 1382.23 o -7 1 1 11741.01 11338.54 212.20 o -5 1 1 18866.99 18140.47 329.02 o -3 1 1 11076.19 11092.19 200.98 o -1 1 1 8985.16 9016.62 132.59 o 1 1 1 678.07 591.28 12.39 o 3 1 1 280.57 338.61 15.89 o 5 1 1 3418.45 3130.76 106.78 o 7 1 1 1803.23 2331.71 52.93 o 9 1 1 8516.61 8496.38 214.01 o 11 1 1 4982.83 4744.81 102.57 o 13 1 1 881.18 815.24 31.88 o 15 1 1 1087.37 994.09 37.71 o 17 1 1 29.67 69.19 21.91 o 19 1 1 1972.26 1896.44 181.73 o 21 1 1 1697.55 1671.27 138.54 o 23 1 1 487.56 493.79 46.05 o -22 2 1 34.94 86.38 48.08 o -20 2 1 662.16 714.66 60.30 o -18 2 1 41.05 -45.80 95.34 o -16 2 1 234.24 219.13 24.48 o -14 2 1 67.86 90.79 34.63 o -12 2 1 1232.03 1032.83 52.97 o -10 2 1 438.21 415.79 22.32 o -8 2 1 6253.43 6311.73 124.75 o -6 2 1 1259.54 966.79 25.76 o -4 2 1 177.09 107.87 19.56 o -2 2 1 52844.02 58415.65 1039.71 o 0 2 1 2876.79 3325.72 110.55 o 2 2 1 23443.76 23338.80 341.07 o 4 2 1 5480.64 5864.08 111.46 o 6 2 1 2755.56 2808.19 76.61 o 8 2 1 1381.06 1793.92 79.05 o 10 2 1 553.03 528.60 74.56 o 12 2 1 18.13 65.44 15.20 o 14 2 1 146.01 99.19 32.60 o 16 2 1 61.75 79.76 41.56 o 18 2 1 233.99 195.78 87.60 o 20 2 1 368.24 493.62 81.90 o 22 2 1 66.31 154.01 44.82 o -23 3 1 504.29 314.55 59.49 o -21 3 1 833.20 572.06 65.19 o -19 3 1 1447.82 1570.33 83.94 o -17 3 1 4973.11 4544.44 158.93 o -15 3 1 9903.15 10095.94 220.09 o -13 3 1 9150.38 9629.43 193.35 o -11 3 1 3420.05 3646.77 81.94 o -9 3 1 2520.69 2448.60 56.74 o -7 3 1 19923.31 21537.55 392.85 o -5 3 1 34.80 11.23 11.95 o -3 3 1 5977.53 6062.74 260.48 o -1 3 1 1395.22 1352.52 24.48 o 1 3 1 2253.27 2138.03 35.60 o 3 3 1 359.59 382.85 13.67 o 5 3 1 7389.66 6528.64 124.59 o 7 3 1 29984.57 30005.40 543.57 o 9 3 1 933.26 627.69 23.29 o 11 3 1 1530.36 1451.69 78.64 o 13 3 1 3216.62 3145.62 76.57 o 15 3 1 2608.03 2756.57 263.64 o 17 3 1 426.65 495.38 43.60 o 19 3 1 433.75 131.20 42.37 o 21 3 1 350.55 250.98 48.08 o 23 3 1 189.25 184.16 52.97 o -22 4 1 1.98 -35.85 42.37 o -20 4 1 167.81 170.31 48.08 o -18 4 1 442.50 497.90 54.60 o -16 4 1 242.00 214.31 35.04 o -14 4 1 1892.81 1937.90 84.75 o -12 4 1 71.36 46.03 15.98 o -10 4 1 756.05 915.81 37.49 o -8 4 1 6662.08 7184.00 140.03 o -6 4 1 4803.14 5390.00 211.00 o -4 4 1 485.17 321.70 15.43 o -2 4 1 209.91 365.67 37.31 o 0 4 1 63.02 9.93 4.31 o 2 4 1 8703.73 7777.94 246.61 o 4 4 1 1180.15 865.68 26.65 o 6 4 1 510.94 357.70 21.19 o 8 4 1 277.95 134.31 30.97 o 10 4 1 2060.32 2198.64 104.72 o 12 4 1 483.21 431.71 33.82 o 14 4 1 211.38 170.66 33.82 o 16 4 1 41.56 -25.26 25.26 o 18 4 1 17.66 52.15 39.11 o 20 4 1 650.54 655.99 58.67 o 22 4 1 137.81 205.35 53.78 o -21 5 1 232.03 476.71 71.71 o -19 5 1 1446.70 1294.07 81.49 o -17 5 1 4078.08 4179.17 154.84 o -15 5 1 928.35 638.88 48.08 o -13 5 1 5977.12 5945.73 190.72 o -11 5 1 11457.71 12495.79 356.25 o -9 5 1 4403.30 4065.40 125.51 o -7 5 1 9996.08 9566.62 245.28 o -5 5 1 16960.15 17166.71 320.62 o -3 5 1 2831.13 2387.94 106.80 o -1 5 1 44.81 26.30 17.81 o 1 5 1 910.02 643.19 14.34 o 3 5 1 53.99 123.16 12.51 o 5 5 1 148.21 157.59 20.29 o 7 5 1 398.22 362.94 16.05 o 9 5 1 1363.19 1357.26 110.42 o 11 5 1 2321.39 2467.61 60.48 o 13 5 1 3317.44 3119.70 117.36 o 15 5 1 1909.53 1857.21 87.20 o 17 5 1 3419.40 3511.64 138.54 o 19 5 1 1521.46 1489.65 83.12 o 21 5 1 59.31 -42.37 42.37 o -20 6 1 111.66 85.56 45.63 o -18 6 1 117.53 -39.93 39.93 o -16 6 1 156.21 82.30 39.11 o -14 6 1 56.57 68.45 32.60 o -12 6 1 36.39 -26.89 26.89 o -10 6 1 2183.67 2221.53 92.90 o -8 6 1 905.32 989.07 110.01 o -6 6 1 2025.36 2338.34 59.35 o -4 6 1 4890.17 5751.10 208.66 o -2 6 1 3637.65 4163.02 100.83 o 0 6 1 330.65 246.63 19.02 o 2 6 1 919.65 906.58 21.60 o 4 6 1 1047.89 1159.73 51.45 o 6 6 1 1866.16 1883.20 44.98 o 8 6 1 1812.02 1909.39 75.79 o 10 6 1 311.52 353.66 34.23 o 12 6 1 292.40 319.43 37.48 o 14 6 1 16.21 -24.45 24.45 o 16 6 1 32.01 102.67 38.30 o 18 6 1 362.55 345.51 48.89 o 20 6 1 23.30 271.35 56.23 o -19 7 1 401.82 467.74 67.64 o -17 7 1 2034.69 1925.66 98.61 o -15 7 1 2513.37 2338.05 103.50 o -13 7 1 2129.55 1987.61 92.90 o -11 7 1 796.12 820.60 55.41 o -9 7 1 73.04 48.08 26.89 o -7 7 1 9159.97 8907.97 302.42 o -5 7 1 4465.86 4180.38 95.09 o -3 7 1 4221.17 4650.68 101.42 o -1 7 1 8887.69 8382.41 115.75 o 1 7 1 5262.00 5054.78 74.00 o 3 7 1 2049.94 2348.80 44.67 o 5 7 1 5635.97 6064.32 126.21 o 7 7 1 5529.73 5831.54 257.15 o 9 7 1 2154.97 2412.22 93.72 o 11 7 1 139.31 131.20 35.04 o 13 7 1 1511.18 1271.27 69.27 o 15 7 1 1706.79 1637.98 85.57 o 17 7 1 234.56 261.58 48.89 o 19 7 1 487.07 889.86 71.71 o -18 8 1 59.99 99.42 61.93 o -16 8 1 1.59 -45.63 45.63 o -14 8 1 95.08 19.56 36.67 o -12 8 1 2.78 63.56 39.93 o -10 8 1 33.77 13.04 30.15 o -8 8 1 4697.95 4934.44 149.55 o -6 8 1 259.44 204.16 22.45 o -4 8 1 429.70 360.77 41.56 o -2 8 1 783.63 989.83 29.92 o 0 8 1 546.03 479.93 15.85 o 2 8 1 2984.44 3104.25 60.76 o 4 8 1 67.75 106.23 17.83 o 6 8 1 37.50 -34.63 34.63 o 8 8 1 912.36 960.36 95.34 o 10 8 1 24.25 60.30 30.97 o 12 8 1 37.08 75.78 33.41 o 14 8 1 0.43 -9.78 35.85 o 16 8 1 0.31 4.89 39.93 o 18 8 1 408.99 281.14 53.78 o -17 9 1 746.31 826.30 74.16 o -15 9 1 143.67 180.90 61.12 o -13 9 1 1787.10 1755.33 88.83 o -11 9 1 2685.64 2863.70 118.17 o -9 9 1 4071.73 3975.26 99.35 o -7 9 1 66.03 105.69 24.44 o -5 9 1 4097.15 4241.29 352.89 o -3 9 1 6344.51 6785.70 229.47 o -1 9 1 1635.80 1576.03 86.79 o 1 9 1 2763.30 2589.55 69.93 o 3 9 1 4322.16 4798.48 147.68 o 5 9 1 1679.37 1656.46 50.62 o 7 9 1 1564.12 1532.74 49.20 o 9 9 1 4126.56 4662.36 111.22 o 11 9 1 1469.79 1342.97 73.34 o 13 9 1 35.19 48.89 35.85 o 15 9 1 787.76 961.57 74.16 o 17 9 1 749.20 956.68 77.41 o -16 10 1 310.00 502.78 74.15 o -14 10 1 0.29 13.85 45.63 o -12 10 1 370.81 176.02 41.56 o -10 10 1 2777.31 2884.42 90.46 o -8 10 1 11.94 33.30 105.53 o -6 10 1 354.37 332.36 37.89 o -4 10 1 10.15 25.37 54.19 o -2 10 1 127.22 123.02 25.62 o 0 10 1 463.08 642.76 48.89 o 2 10 1 63.61 34.63 22.70 o 4 10 1 129.66 169.19 27.79 o 6 10 1 329.17 225.72 35.85 o 8 10 1 229.81 236.72 29.81 o 10 10 1 205.62 163.79 42.37 o 12 10 1 1.32 85.56 43.19 o 14 10 1 156.46 350.40 66.82 o -13 11 1 140.38 144.23 61.93 o -11 11 1 469.67 575.31 61.12 o -9 11 1 3651.68 4111.67 138.95 o -7 11 1 2316.78 2513.24 103.50 o -5 11 1 325.86 397.07 39.71 o -3 11 1 1488.79 1835.90 256.70 o -1 11 1 3641.16 3985.61 139.36 o 1 11 1 1395.98 1284.01 93.71 o 3 11 1 328.62 438.70 174.39 o 5 11 1 460.00 374.72 94.12 o 7 11 1 1027.41 1311.17 103.49 o 11 11 1 1148.46 1262.28 85.56 o 13 11 1 343.51 531.30 71.71 o -8 12 1 411.81 582.64 60.30 o -6 12 1 468.49 457.39 147.49 o -4 12 1 1.41 -21.13 62.34 o -2 12 1 360.44 328.09 39.31 o 0 12 1 360.40 408.39 39.75 o 2 12 1 22.48 90.45 35.93 o 4 12 1 22.01 127.94 63.56 o 6 12 1 106.85 -13.04 71.71 o 8 12 1 216.39 97.79 70.89 o -5 13 1 1327.76 1537.45 262.81 o -3 13 1 2162.50 2479.89 85.39 o -1 13 1 477.74 609.10 48.56 o 1 13 1 1059.98 1377.18 100.23 o 3 13 1 2176.68 2747.10 138.54 o 5 13 1 729.07 685.32 88.01 o -22 0 2 3111.93 3165.23 129.58 o -20 0 2 1120.51 1096.86 67.64 o -18 0 2 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