#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/92/2209257.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_2209257_Fobs loop_ _publ_author_name 'Zheng, Xiao-Yong' 'Su, Hong' 'Feng, Yun-Long' _publ_section_title ; catena-Poly[[diaquabis[(4-tolylsulfanyl)acetato-\kO]cobalt(II)]-\m-4,4'-bipyridine-\k^2^N:N'] ; _journal_coeditor_code LH2078 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1393 _journal_page_last m1394 _journal_volume 62 _journal_year 2006 _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 92.828 _cell_angle_gamma 90.000 _cell_length_a 21.6845 _cell_length_b 11.3757 _cell_length_c 11.0322 _exptl_crystal_F_000 1276.00 _reflns_d_resolution_high 0.7639 _[local]_cod_data_source_file lh2078Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' z in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 466.77 _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 33349.43 28767.51 545.31 o 4 0 0 2532.83 2373.51 48.82 o 6 0 0 217877.64 198769.31 16174.02 o 8 0 0 2441.04 2589.64 31.71 o 10 0 0 90.78 84.13 8.36 o 12 0 0 9880.86 10807.96 148.75 o 14 0 0 20515.77 21587.29 295.51 o 16 0 0 1618.10 1661.70 35.27 o 18 0 0 44.01 49.87 14.97 o 20 0 0 3942.85 4258.41 102.54 o 22 0 0 646.08 675.45 28.76 o 24 0 0 18.36 18.76 33.90 o 28 0 0 556.77 609.04 55.00 o 1 1 0 11630.94 11827.86 304.20 o 3 1 0 16528.28 16831.91 182.64 o 5 1 0 13527.47 14012.47 131.33 o 7 1 0 752.31 638.86 8.18 o 9 1 0 40.29 30.15 3.34 o 11 1 0 607.16 502.97 8.39 o 13 1 0 11267.04 11466.28 91.21 o 15 1 0 3770.98 3688.91 53.24 o 17 1 0 3273.72 3417.70 41.74 o 19 1 0 732.69 785.37 21.57 o 21 1 0 340.26 331.54 19.26 o 23 1 0 1189.06 1282.22 53.25 o 25 1 0 128.10 115.86 22.07 o 27 1 0 179.56 158.39 43.91 o 0 2 0 11483.52 11441.54 152.06 o 2 2 0 3657.99 3783.04 42.57 o 4 2 0 513.92 463.15 8.12 o 6 2 0 717.41 752.32 8.83 o 8 2 0 394.85 450.56 8.63 o 10 2 0 5284.10 4969.48 41.23 o 12 2 0 4205.47 4289.12 36.84 o 14 2 0 3261.26 3489.50 35.51 o 16 2 0 5179.10 5322.33 58.65 o 18 2 0 2229.85 2355.20 34.25 o 20 2 0 214.43 205.56 28.96 o 22 2 0 392.38 354.22 21.31 o 24 2 0 743.67 744.88 27.93 o 26 2 0 144.86 99.49 29.69 o 28 2 0 47.38 39.03 33.09 o 1 3 0 2154.93 2043.66 22.80 o 3 3 0 19804.18 19817.73 247.87 o 5 3 0 1589.35 1410.77 16.35 o 7 3 0 6315.66 6296.30 65.62 o 9 3 0 343.87 293.61 6.23 o 11 3 0 6644.93 6450.54 53.00 o 13 3 0 176.73 197.86 7.75 o 15 3 0 68.29 63.22 8.67 o 17 3 0 2430.11 2469.85 60.30 o 19 3 0 3.97 -7.17 12.50 o 21 3 0 191.32 166.44 21.39 o 23 3 0 178.94 146.83 23.14 o 25 3 0 227.07 245.09 28.45 o 27 3 0 17.40 -2.09 31.34 o 0 4 0 47.26 67.69 8.01 o 2 4 0 2923.78 2771.15 28.79 o 4 4 0 4746.74 4823.42 55.98 o 6 4 0 1023.29 1192.46 15.43 o 8 4 0 799.97 801.95 13.17 o 10 4 0 1245.40 1222.53 13.68 o 12 4 0 19.28 23.50 5.71 o 14 4 0 1614.52 1583.28 38.89 o 16 4 0 95.55 84.03 10.11 o 18 4 0 7.49 -6.64 13.32 o 20 4 0 414.45 438.43 25.79 o 22 4 0 12.01 23.82 23.06 o 24 4 0 25.59 11.74 24.24 o 26 4 0 34.63 14.85 28.74 o 1 5 0 0.45 -2.98 2.98 o 3 5 0 27.21 39.85 5.03 o 5 5 0 339.11 337.92 17.23 o 7 5 0 2965.39 3055.75 30.24 o 9 5 0 238.74 260.76 11.15 o 11 5 0 236.65 206.67 7.70 o 13 5 0 596.15 551.04 14.74 o 15 5 0 0.30 -0.83 9.53 o 17 5 0 323.56 273.72 21.25 o 19 5 0 0.03 9.45 18.15 o 21 5 0 466.47 471.69 28.45 o 23 5 0 128.70 133.58 27.43 o 25 5 0 54.42 51.08 29.74 o 0 6 0 5736.91 5922.25 68.87 o 2 6 0 822.93 769.54 12.84 o 4 6 0 654.42 731.73 13.49 o 6 6 0 400.53 398.57 10.08 o 8 6 0 247.11 276.06 8.07 o 10 6 0 1.87 -2.96 5.88 o 12 6 0 532.28 546.48 13.94 o 14 6 0 421.61 445.89 23.45 o 16 6 0 1322.90 1315.72 35.17 o 18 6 0 15.31 21.90 19.22 o 20 6 0 34.40 26.88 21.12 o 22 6 0 389.95 398.78 29.97 o 24 6 0 6.21 -8.96 28.85 o 1 7 0 6231.97 6119.63 50.84 o 3 7 0 9.42 23.56 11.75 o 5 7 0 18.44 9.86 6.49 o 7 7 0 581.39 538.53 11.18 o 9 7 0 7.87 2.53 6.57 o 11 7 0 2.16 3.39 8.96 o 13 7 0 2246.46 2151.29 36.27 o 15 7 0 1609.11 1655.30 65.82 o 17 7 0 168.33 168.95 16.22 o 19 7 0 518.78 552.00 30.36 o 21 7 0 351.75 316.60 33.26 o 23 7 0 183.48 195.76 28.04 o 25 7 0 270.69 261.16 34.14 o 0 8 0 14960.72 14296.04 160.40 o 2 8 0 6367.88 6470.93 67.30 o 4 8 0 249.10 292.61 16.34 o 6 8 0 815.51 760.43 28.72 o 8 8 0 301.43 302.86 15.32 o 10 8 0 609.86 607.29 19.26 o 12 8 0 187.46 208.42 19.13 o 14 8 0 806.87 808.28 23.94 o 16 8 0 93.93 98.80 15.85 o 18 8 0 85.57 95.03 25.26 o 20 8 0 8.88 12.86 38.37 o 22 8 0 27.01 -1.00 28.60 o 1 9 0 1938.90 1894.81 41.98 o 3 9 0 7436.71 7395.96 76.95 o 5 9 0 1349.89 1336.29 25.97 o 7 9 0 551.75 486.29 18.15 o 9 9 0 2294.89 2301.84 55.17 o 11 9 0 4062.92 3906.19 56.35 o 13 9 0 746.83 778.43 24.16 o 15 9 0 2356.55 2453.37 56.34 o 17 9 0 1947.81 1924.44 40.67 o 19 9 0 491.55 501.25 32.33 o 21 9 0 212.71 170.87 31.53 o 0 10 0 210.50 372.21 29.63 o 2 10 0 2584.99 2743.44 42.03 o 4 10 0 1457.49 1556.35 30.29 o 6 10 0 31.60 16.87 11.08 o 8 10 0 157.35 168.70 14.06 o 10 10 0 1331.25 1370.33 26.69 o 12 10 0 2333.50 2325.74 48.49 o 14 10 0 1384.72 1466.44 35.17 o 16 10 0 1313.71 1456.79 37.21 o 18 10 0 1514.28 1535.73 39.29 o 20 10 0 410.04 352.38 35.94 o 1 11 0 4596.33 4286.35 73.70 o 3 11 0 6000.80 5580.77 73.72 o 5 11 0 2328.82 2100.48 55.43 o 7 11 0 564.82 581.62 22.00 o 9 11 0 1749.58 1715.92 32.15 o 11 11 0 1640.50 1586.91 49.19 o 13 11 0 887.15 900.93 37.65 o 15 11 0 960.87 986.51 32.38 o 17 11 0 498.52 524.86 43.62 o 19 11 0 178.17 161.12 34.22 o 0 12 0 2425.04 2687.73 80.79 o 2 12 0 901.39 912.27 37.20 o 4 12 0 373.78 341.52 26.07 o 6 12 0 874.97 882.35 30.30 o 8 12 0 523.53 563.15 23.62 o 10 12 0 217.30 237.38 26.62 o 12 12 0 713.46 679.93 28.58 o 14 12 0 1075.38 1082.53 34.16 o 16 12 0 170.69 162.88 25.89 o 1 13 0 484.48 578.16 43.17 o 3 13 0 22.14 9.00 24.26 o 5 13 0 265.18 292.48 27.83 o 7 13 0 249.24 261.91 29.37 o 9 13 0 2.21 -0.20 24.18 o 11 13 0 142.93 76.93 27.13 o 13 13 0 224.16 189.50 35.71 o 0 14 0 6.19 30.06 40.93 o 2 14 0 62.44 19.49 28.93 o 4 14 0 126.11 147.24 30.83 o 6 14 0 17.90 -12.63 28.86 o 8 14 0 30.79 28.35 44.55 o -27 1 1 1.98 19.40 42.21 o -25 1 1 52.69 52.93 26.30 o -23 1 1 1.24 -2.04 17.56 o -21 1 1 36.90 54.60 13.15 o -19 1 1 394.77 385.13 14.89 o -17 1 1 287.23 318.71 20.06 o -15 1 1 636.36 583.17 12.68 o -13 1 1 1872.71 1836.28 19.09 o -11 1 1 6212.86 6232.41 51.19 o -9 1 1 1851.68 1855.48 18.35 o -7 1 1 434.07 467.02 12.49 o -5 1 1 22928.03 21771.84 166.87 o -3 1 1 1081.42 1136.08 12.92 o -1 1 1 3955.47 3878.34 43.63 o 1 1 1 21668.39 22422.01 291.83 o 3 1 1 2375.58 2302.17 32.53 o 5 1 1 18508.56 18337.41 199.63 o 7 1 1 1234.32 1187.23 16.80 o 9 1 1 7496.00 7039.15 80.32 o 11 1 1 93.02 138.98 9.45 o 13 1 1 741.55 766.95 16.31 o 15 1 1 5223.46 5340.92 73.78 o 17 1 1 680.48 697.99 17.88 o 19 1 1 33.41 23.60 11.04 o 21 1 1 30.57 21.36 15.82 o 23 1 1 147.52 161.04 19.31 o 25 1 1 3.03 -1.76 21.37 o 27 1 1 11.83 -3.32 30.60 o -28 2 1 64.85 53.61 33.76 o -26 2 1 338.96 318.38 30.38 o -24 2 1 207.70 196.59 25.28 o -22 2 1 945.45 917.48 27.85 o -20 2 1 1140.16 1143.22 47.24 o -18 2 1 411.62 439.30 17.83 o -16 2 1 693.86 739.71 15.05 o -14 2 1 2266.59 2324.44 26.07 o -12 2 1 2674.13 2572.83 24.22 o -10 2 1 338.21 370.27 10.03 o -8 2 1 600.63 647.82 13.15 o -6 2 1 4970.43 4868.07 39.35 o -4 2 1 626.69 516.22 7.00 o -2 2 1 1277.93 1365.76 15.16 o 0 2 1 22088.41 23453.82 220.04 o 2 2 1 6027.26 6102.44 79.00 o 4 2 1 15730.57 15921.04 171.72 o 6 2 1 288.20 268.02 5.74 o 8 2 1 530.19 467.93 8.03 o 10 2 1 701.70 876.38 15.54 o 12 2 1 801.31 750.64 15.62 o 14 2 1 3257.88 3396.23 45.48 o 16 2 1 1771.22 1779.15 35.41 o 18 2 1 627.09 574.10 19.54 o 20 2 1 2.39 -5.77 14.09 o 22 2 1 214.47 262.78 19.76 o 24 2 1 426.77 398.78 23.51 o 26 2 1 8.63 1.36 28.48 o -27 3 1 60.67 55.15 31.72 o -25 3 1 16.49 16.77 33.90 o -23 3 1 570.59 646.34 31.25 o -21 3 1 1007.79 1203.27 37.11 o -19 3 1 19.30 10.51 13.57 o -17 3 1 250.12 254.01 14.90 o -15 3 1 1790.06 1706.82 24.84 o -13 3 1 236.80 263.09 10.63 o -11 3 1 1237.55 1352.69 17.47 o -9 3 1 801.86 657.33 9.21 o -7 3 1 2090.81 2030.65 18.48 o -5 3 1 308.85 282.76 5.65 o -3 3 1 9.46 6.66 2.83 o -1 3 1 29238.13 30252.37 252.93 o 1 3 1 36306.75 38730.91 360.06 o 3 3 1 2997.89 3320.20 38.75 o 5 3 1 3175.01 3322.81 34.02 o 7 3 1 1338.82 1350.67 17.08 o 9 3 1 2214.13 2436.06 33.17 o 11 3 1 2110.64 1893.05 20.01 o 13 3 1 5488.80 5458.77 62.25 o 15 3 1 961.45 910.42 21.96 o 17 3 1 278.60 248.80 14.35 o 19 3 1 345.81 352.22 18.50 o 21 3 1 85.71 48.77 16.31 o 23 3 1 114.81 68.28 19.74 o 25 3 1 278.36 329.52 30.86 o 27 3 1 41.05 54.29 32.94 o -26 4 1 19.77 3.85 28.86 o -24 4 1 273.44 294.34 45.94 o -22 4 1 3223.38 3264.16 91.88 o -20 4 1 330.43 378.63 52.65 o -18 4 1 46.89 21.56 16.14 o -16 4 1 4670.38 4652.53 52.65 o -14 4 1 2973.22 3018.24 36.68 o -12 4 1 162.92 182.64 9.53 o -10 4 1 3689.82 3611.59 31.57 o -8 4 1 8366.94 8266.87 66.23 o -6 4 1 2754.16 2648.70 25.85 o -4 4 1 411.61 349.68 9.48 o -2 4 1 19872.32 19243.93 162.54 o 0 4 1 38907.14 39694.50 331.58 o 2 4 1 5273.65 5236.19 51.60 o 4 4 1 70.64 152.84 6.35 o 6 4 1 6573.68 6459.93 63.89 o 8 4 1 424.51 402.28 7.59 o 10 4 1 639.54 744.85 12.02 o 12 4 1 13779.15 13620.85 153.68 o 14 4 1 8239.61 8471.63 87.02 o 16 4 1 454.89 412.82 16.33 o 18 4 1 2507.06 2519.05 85.48 o 20 4 1 695.62 787.09 42.52 o 22 4 1 17.75 21.72 21.40 o 24 4 1 77.15 70.42 26.19 o 26 4 1 654.40 712.48 39.01 o -25 5 1 858.40 802.67 40.47 o -23 5 1 888.97 849.15 36.39 o -21 5 1 1235.26 1450.64 49.78 o -19 5 1 2383.63 2245.29 69.18 o -17 5 1 603.65 547.85 19.14 o -15 5 1 947.79 937.84 22.96 o -13 5 1 7311.70 7340.95 89.09 o -11 5 1 2442.89 2505.11 27.11 o -9 5 1 2290.68 2353.01 25.02 o -7 5 1 10615.23 10553.37 92.02 o -5 5 1 4371.83 4143.79 49.02 o -3 5 1 21647.70 21758.76 205.68 o -1 5 1 42589.98 43749.95 365.98 o 1 5 1 21831.49 22102.81 207.88 o 3 5 1 41719.82 44485.67 414.63 o 5 5 1 10786.73 11386.81 126.61 o 7 5 1 398.42 336.38 8.60 o 9 5 1 9655.38 9734.26 95.49 o 11 5 1 8947.32 9351.29 108.21 o 13 5 1 4067.77 4125.51 53.47 o 15 5 1 6176.77 6391.35 72.15 o 17 5 1 4585.35 4721.20 64.53 o 19 5 1 688.90 711.06 29.45 o 21 5 1 3.44 -6.28 21.03 o 23 5 1 732.90 705.30 96.68 o 25 5 1 706.88 680.01 36.70 o -24 6 1 1373.97 1483.45 48.23 o -22 6 1 136.74 128.23 25.81 o -20 6 1 1046.54 938.51 35.20 o -18 6 1 2936.60 2937.45 79.02 o -16 6 1 948.43 976.51 43.50 o -14 6 1 604.55 593.51 21.05 o -12 6 1 7002.10 6710.13 70.64 o -10 6 1 8847.06 8694.00 88.06 o -8 6 1 21.13 65.41 15.89 o -6 6 1 2472.90 2159.29 30.89 o -4 6 1 16084.72 15558.18 149.55 o -2 6 1 98.62 64.51 7.09 o 0 6 1 2691.87 2409.97 24.72 o 2 6 1 14242.13 13852.08 132.61 o 4 6 1 116.41 96.60 4.85 o 6 6 1 1380.10 1491.12 45.33 o 8 6 1 548.92 458.52 18.89 o 10 6 1 3264.37 2986.94 34.55 o 12 6 1 522.74 527.46 13.93 o 14 6 1 2754.31 2835.96 36.53 o 16 6 1 7257.56 6730.81 99.24 o 18 6 1 159.49 176.62 21.91 o 20 6 1 81.47 90.67 21.97 o 22 6 1 1082.45 1156.90 71.84 o 24 6 1 49.71 12.37 27.79 o -25 7 1 490.88 482.99 38.34 o -23 7 1 464.94 395.78 48.71 o -21 7 1 117.42 99.59 25.25 o -19 7 1 1288.12 1297.94 85.48 o -17 7 1 1757.95 1787.08 37.74 o -15 7 1 470.00 429.73 18.51 o -13 7 1 2394.55 2382.97 39.22 o -11 7 1 6675.23 6626.45 70.52 o -9 7 1 2805.70 2838.44 35.21 o -7 7 1 533.97 529.30 13.67 o -5 7 1 3460.10 3239.39 43.11 o -3 7 1 5776.19 5593.61 58.43 o -1 7 1 865.61 862.42 18.54 o 1 7 1 1888.53 1778.97 22.66 o 3 7 1 5837.79 5793.22 69.37 o 5 7 1 118.09 115.52 8.86 o 7 7 1 62.09 68.80 9.33 o 9 7 1 2437.91 2304.34 35.53 o 11 7 1 1793.82 1752.72 26.16 o 13 7 1 1760.04 1785.53 35.93 o 15 7 1 4007.62 4108.08 59.00 o 17 7 1 1533.62 1532.10 67.90 o 19 7 1 399.67 368.43 25.76 o 21 7 1 454.04 442.04 29.16 o 23 7 1 290.83 286.49 32.78 o -22 8 1 24.76 46.87 28.56 o -20 8 1 44.23 7.13 23.89 o -18 8 1 49.53 23.38 18.27 o -16 8 1 18.85 11.90 15.16 o -14 8 1 12.30 6.38 13.66 o -12 8 1 62.05 52.70 14.00 o -10 8 1 18.32 12.63 9.79 o -8 8 1 1387.24 1358.04 29.72 o -6 8 1 121.50 90.66 9.49 o -4 8 1 54.36 71.98 8.21 o -2 8 1 10061.27 9935.59 111.42 o 0 8 1 854.85 838.60 13.19 o 2 8 1 261.85 331.61 15.25 o 4 8 1 7358.62 7236.93 86.23 o 6 8 1 1134.00 1093.93 19.55 o 8 8 1 10.59 17.12 7.64 o 10 8 1 328.57 334.24 14.86 o 12 8 1 1119.29 1061.36 25.89 o 14 8 1 407.16 463.70 19.89 o 16 8 1 30.58 23.61 15.09 o 18 8 1 6.60 21.01 22.88 o 20 8 1 35.67 0.71 25.64 o 22 8 1 34.24 22.10 27.65 o -21 9 1 387.27 391.76 42.00 o -19 9 1 85.78 88.31 26.30 o -17 9 1 18.64 17.63 18.08 o -15 9 1 951.63 969.30 28.44 o -13 9 1 9.22 14.61 15.11 o -11 9 1 7.24 -3.88 11.42 o -9 9 1 1541.00 1587.83 26.78 o -7 9 1 1.86 -3.51 9.96 o -5 9 1 2.38 -0.57 8.62 o -3 9 1 317.16 300.75 12.49 o -1 9 1 754.64 804.38 21.27 o 1 9 1 238.26 232.22 20.32 o 3 9 1 124.92 131.42 10.02 o 5 9 1 2438.21 2504.66 33.02 o 7 9 1 250.68 280.12 12.78 o 9 9 1 745.53 707.39 25.17 o 11 9 1 553.72 578.87 20.97 o 13 9 1 279.61 310.67 18.75 o 15 9 1 79.87 52.20 16.99 o 17 9 1 4.35 -6.51 18.48 o 19 9 1 216.58 257.36 30.57 o 21 9 1 119.12 120.49 31.80 o -20 10 1 0.05 10.75 27.54 o -18 10 1 29.06 6.95 20.96 o -16 10 1 32.09 23.84 19.68 o -14 10 1 0.13 -9.11 16.90 o -12 10 1 429.82 391.05 21.51 o -10 10 1 0.93 -3.52 12.48 o -8 10 1 1.60 0.95 11.77 o -6 10 1 122.09 107.20 11.88 o -4 10 1 4.75 0.73 12.34 o -2 10 1 9.03 -4.54 11.47 o 0 10 1 184.19 131.58 17.63 o 2 10 1 35.10 29.85 11.41 o 4 10 1 151.24 159.39 15.40 o 6 10 1 0.63 -5.98 10.49 o 8 10 1 196.45 181.71 13.39 o 10 10 1 67.05 43.14 15.48 o 12 10 1 1.90 14.64 16.57 o 14 10 1 2.79 -7.92 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