#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/47/2014701.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_2014701_Fobs loop_ _publ_author_name 'Li, Xin-Hua' 'Xiao, Hong-Ping' 'Yang, Sai-Zhen' _publ_section_title ; \m-1,2-Bis(4-pyridyl)ethene-\k^2^N:N'-bis(tetraaqua{4-[2-(4-pyridinio)ethenyl]pyridine-\kN}cobalt(II)) hexaaquacobalt(II) tetrakis(sulfate) octahydrate ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m112 _journal_page_last m114 _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 93.895 _cell_angle_gamma 90.000 _cell_length_a 10.2353 _cell_length_b 12.1885 _cell_length_c 24.9647 _exptl_crystal_F_000 1566.00 _reflns_d_resolution_high 0.8378 _[local]_cod_data_source_file hj1033Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' l040820m in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 361.03 _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 1 0 0 25.09 15.94 9.83 o 2 0 0 18329.60 23521.10 668.09 o 3 0 0 1761.59 2118.84 100.55 o 4 0 0 4417.87 5058.45 196.78 o 5 0 0 1029.01 1328.55 133.32 o 6 0 0 4383.48 4205.20 144.07 o 7 0 0 363.83 453.87 43.36 o 8 0 0 3545.89 3528.26 116.10 o 9 0 0 6215.58 5442.10 293.31 o 10 0 0 494.88 669.55 87.85 o 11 0 0 315.59 443.46 110.23 o 12 0 0 1596.34 1408.29 188.59 o 1 1 0 3322.89 3037.32 121.30 o 2 1 0 39259.85 48589.66 1197.90 o 3 1 0 390.17 504.96 27.56 o 4 1 0 10.89 29.50 13.95 o 5 1 0 4497.43 4543.90 103.80 o 6 1 0 1113.41 1144.10 43.16 o 7 1 0 182.96 238.08 26.95 o 8 1 0 1071.04 1176.01 62.58 o 9 1 0 447.15 551.54 50.56 o 10 1 0 1361.03 1306.48 91.97 o 11 1 0 1355.04 1535.92 131.47 o 12 1 0 113.64 286.45 92.65 o 0 2 0 8265.14 8272.77 124.04 o 1 2 0 2480.85 2260.76 83.78 o 2 2 0 19555.71 22013.65 297.86 o 3 2 0 1552.02 1372.73 66.42 o 4 2 0 2825.06 3144.28 109.48 o 5 2 0 770.89 968.42 42.39 o 6 2 0 15.48 23.83 17.55 o 7 2 0 4507.10 4626.39 117.36 o 8 2 0 124.24 185.58 32.30 o 9 2 0 801.49 830.04 73.12 o 10 2 0 1881.75 1908.64 363.02 o 11 2 0 59.06 160.40 58.70 o 12 2 0 156.76 301.80 103.98 o 1 3 0 811.64 797.18 37.38 o 2 3 0 23735.80 26847.28 762.88 o 3 3 0 1201.33 1236.05 37.00 o 4 3 0 36446.67 41219.68 616.42 o 5 3 0 3991.38 4295.75 98.02 o 6 3 0 3582.14 3649.34 150.29 o 7 3 0 925.85 1115.89 47.17 o 8 3 0 9.98 59.36 27.38 o 9 3 0 281.37 251.17 59.24 o 10 3 0 341.61 599.01 94.24 o 11 3 0 1034.60 1136.36 120.91 o 0 4 0 20340.20 20601.26 301.08 o 1 4 0 1739.95 1839.96 69.67 o 2 4 0 9140.72 8794.69 153.73 o 3 4 0 5765.23 5862.83 226.98 o 4 4 0 284.54 329.19 24.65 o 5 4 0 2311.54 2335.87 68.65 o 6 4 0 13437.95 13240.73 371.73 o 7 4 0 477.53 473.52 51.70 o 8 4 0 604.75 592.17 84.84 o 9 4 0 4366.01 3784.99 312.97 o 10 4 0 75.88 160.99 59.24 o 11 4 0 0.88 73.16 51.20 o 1 5 0 14985.06 16478.30 195.41 o 2 5 0 1738.59 1970.39 78.15 o 3 5 0 694.36 888.84 48.84 o 4 5 0 2376.20 2467.54 90.91 o 5 5 0 38.37 50.31 16.76 o 6 5 0 906.64 834.54 64.43 o 7 5 0 63.85 82.80 48.43 o 8 5 0 921.14 842.37 100.43 o 9 5 0 478.73 423.55 79.97 o 10 5 0 73.29 165.79 53.66 o 11 5 0 252.55 391.06 120.36 o 0 6 0 1537.90 1543.16 110.16 o 1 6 0 4335.28 4294.57 69.47 o 2 6 0 13442.74 14755.45 383.02 o 3 6 0 64.14 137.68 20.80 o 4 6 0 1382.76 1342.17 48.56 o 5 6 0 7.02 5.31 18.57 o 6 6 0 20.56 39.34 25.76 o 7 6 0 2545.07 2258.79 146.09 o 8 6 0 92.32 6.74 56.23 o 9 6 0 88.76 109.55 52.18 o 10 6 0 816.71 1174.62 235.14 o 11 6 0 3.89 192.95 86.25 o 1 7 0 149.38 150.01 22.35 o 2 7 0 3187.99 3068.26 77.86 o 3 7 0 103.16 67.51 20.49 o 4 7 0 1139.83 1250.64 94.84 o 5 7 0 54.71 51.91 25.68 o 6 7 0 231.32 272.95 46.85 o 7 7 0 785.79 734.25 112.09 o 8 7 0 1171.33 1238.29 305.82 o 9 7 0 1.40 17.26 54.37 o 10 7 0 257.62 326.51 82.61 o 0 8 0 604.36 560.00 44.26 o 1 8 0 480.00 588.74 34.03 o 2 8 0 811.30 851.22 46.53 o 3 8 0 6086.88 5633.13 134.19 o 4 8 0 373.95 377.11 45.17 o 5 8 0 300.08 343.07 44.82 o 6 8 0 481.05 593.86 57.24 o 7 8 0 1301.74 1262.10 122.46 o 8 8 0 96.09 134.56 63.12 o 9 8 0 674.10 850.88 163.56 o 10 8 0 0.22 34.94 62.34 o 1 9 0 312.95 351.12 34.46 o 2 9 0 335.81 328.15 31.21 o 3 9 0 1169.05 1054.30 73.55 o 4 9 0 2173.91 2002.66 74.13 o 5 9 0 39.47 69.46 36.53 o 6 9 0 357.79 448.16 66.31 o 7 9 0 5.09 3.75 59.66 o 8 9 0 88.39 40.46 63.83 o 9 9 0 49.19 -70.54 58.75 o 0 10 0 1495.15 1480.99 104.70 o 1 10 0 1346.66 1294.58 68.27 o 2 10 0 384.51 348.52 37.61 o 3 10 0 61.81 83.42 29.52 o 4 10 0 384.44 373.40 42.57 o 5 10 0 504.34 508.56 56.40 o 6 10 0 788.21 729.57 72.65 o 7 10 0 191.39 288.07 67.30 o 8 10 0 41.34 67.35 54.12 o 1 11 0 311.50 326.34 52.78 o 2 11 0 93.75 107.42 37.85 o 3 11 0 209.40 230.84 36.96 o 4 11 0 15.46 76.64 28.85 o 5 11 0 13.81 35.85 29.43 o 6 11 0 183.72 116.72 44.00 o 7 11 0 389.22 589.09 134.85 o 0 12 0 1043.65 1089.81 158.94 o 1 12 0 580.64 476.96 62.87 o 2 12 0 1330.41 1101.41 89.43 o 3 12 0 313.58 276.35 55.59 o 4 12 0 459.42 511.56 58.98 o 5 12 0 55.12 66.06 35.96 o 6 12 0 97.41 138.18 46.26 o 1 13 0 1.80 146.04 63.38 o 2 13 0 2433.29 2336.57 142.07 o 3 13 0 226.59 208.78 47.86 o 4 13 0 185.86 247.20 54.31 o 5 13 0 83.81 45.36 52.26 o 0 14 0 784.45 1042.44 175.48 o 1 14 0 171.61 277.50 94.44 o 2 14 0 9.63 127.27 55.30 o 3 14 0 261.19 414.15 62.74 o -12 1 1 449.57 501.85 122.30 o -11 1 1 76.63 133.93 60.61 o -10 1 1 430.32 433.29 61.26 o -9 1 1 274.54 429.25 76.41 o -8 1 1 523.70 659.03 50.20 o -7 1 1 3.56 35.20 16.78 o -6 1 1 4248.04 4838.04 99.00 o -5 1 1 216.46 246.01 22.29 o -4 1 1 6393.35 7617.42 123.79 o -3 1 1 91159.16 109338.15 1458.13 o -2 1 1 1293.90 1385.05 27.73 o -1 1 1 1727.37 1512.26 46.12 o 0 1 1 3349.83 3678.86 61.75 o 1 1 1 482.40 616.08 26.96 o 2 1 1 2808.36 3388.98 72.67 o 3 1 1 10175.26 12028.52 235.31 o 4 1 1 2310.98 2475.20 74.95 o 5 1 1 5850.98 6482.90 173.22 o 6 1 1 8615.50 8525.34 166.21 o 7 1 1 1853.89 2005.05 61.99 o 8 1 1 12.77 46.64 19.43 o 9 1 1 1448.31 1541.12 73.52 o 10 1 1 1765.70 1768.59 160.32 o 11 1 1 224.43 303.50 72.37 o 12 1 1 241.70 334.12 104.57 o -12 2 1 105.59 146.88 95.48 o -11 2 1 1815.21 1782.34 143.59 o -10 2 1 161.03 137.82 68.60 o -9 2 1 56.37 127.17 36.93 o -8 2 1 873.92 954.40 62.87 o -7 2 1 923.81 936.79 45.14 o -6 2 1 525.28 520.03 32.97 o -5 2 1 3134.04 3365.98 72.53 o -4 2 1 597.87 559.22 26.45 o -3 2 1 12878.00 13768.70 238.33 o -2 2 1 900.56 867.55 24.18 o -1 2 1 1073.46 1008.95 26.10 o 0 2 1 192.68 212.19 11.42 o 1 2 1 29805.39 33093.45 982.93 o 2 2 1 8332.56 9263.95 351.56 o 3 2 1 541.05 539.40 62.08 o 4 2 1 135.81 221.81 33.95 o 5 2 1 1583.22 1590.34 58.34 o 6 2 1 412.07 453.10 35.53 o 7 2 1 851.84 948.47 58.42 o 8 2 1 162.99 201.67 33.34 o 9 2 1 582.99 603.99 80.64 o 10 2 1 52.54 38.24 74.41 o 11 2 1 987.64 1205.44 123.97 o 12 2 1 555.28 741.68 143.75 o -11 3 1 7.26 81.22 66.21 o -10 3 1 89.08 79.99 50.50 o -9 3 1 5388.31 4727.47 199.08 o -8 3 1 948.24 928.01 69.53 o -7 3 1 131.37 170.64 29.28 o -6 3 1 198.99 261.48 24.57 o -5 3 1 22616.90 24205.74 585.48 o -4 3 1 586.60 710.29 27.18 o -3 3 1 12944.08 14156.45 359.08 o -2 3 1 706.14 635.99 26.32 o -1 3 1 4048.62 3906.77 69.50 o 0 3 1 1347.29 1242.67 27.93 o 1 3 1 7826.69 7799.39 124.05 o 2 3 1 5750.65 6699.07 205.21 o 3 3 1 19797.47 22122.36 436.53 o 4 3 1 1232.89 1537.43 48.19 o 5 3 1 868.06 960.69 42.84 o 6 3 1 5192.36 5605.87 213.31 o 7 3 1 2567.52 2619.98 122.21 o 8 3 1 0.32 13.62 24.96 o 9 3 1 3.12 56.29 39.54 o 10 3 1 2186.44 1955.87 180.02 o 11 3 1 137.31 264.98 68.45 o -11 4 1 157.58 238.08 71.26 o -10 4 1 1303.59 1031.37 115.46 o -9 4 1 858.08 762.33 100.92 o -8 4 1 2243.77 2173.28 180.02 o -7 4 1 458.92 638.10 111.65 o -6 4 1 1639.34 1553.08 51.72 o -5 4 1 237.52 320.47 24.60 o -4 4 1 785.46 676.94 27.10 o -3 4 1 13912.63 14223.37 254.56 o -2 4 1 23.88 5.36 11.07 o -1 4 1 5477.61 5564.56 84.46 o 0 4 1 32.12 70.49 10.23 o 1 4 1 13663.69 14468.22 241.69 o 2 4 1 1.52 -3.21 17.09 o 3 4 1 3462.73 3891.51 83.64 o 4 4 1 1945.13 2126.03 60.35 o 5 4 1 1312.80 1446.17 52.02 o 6 4 1 13.12 62.55 19.70 o 7 4 1 554.98 500.23 105.69 o 8 4 1 1926.60 2139.74 140.93 o 9 4 1 874.15 912.33 106.82 o 10 4 1 66.49 47.55 49.19 o 11 4 1 669.14 704.16 103.64 o -11 5 1 239.69 308.49 77.20 o -10 5 1 567.27 531.22 90.46 o -9 5 1 607.76 671.80 201.10 o -8 5 1 723.89 785.42 114.70 o -7 5 1 4545.60 4382.47 295.47 o -6 5 1 6193.90 6395.92 160.18 o -5 5 1 832.98 873.65 41.77 o -4 5 1 47.73 151.88 20.35 o -3 5 1 6069.62 6429.19 265.65 o -2 5 1 190.43 215.26 21.36 o -1 5 1 2452.88 2306.96 47.13 o 0 5 1 4864.99 4343.86 66.26 o 1 5 1 1540.46 1834.23 60.38 o 2 5 1 1503.79 1553.09 53.67 o 3 5 1 1828.10 2053.26 82.83 o 4 5 1 1552.37 1516.10 47.11 o 5 5 1 2785.68 2879.94 79.07 o 6 5 1 516.45 589.09 60.69 o 7 5 1 343.58 431.42 54.21 o 8 5 1 287.83 317.98 66.38 o 9 5 1 273.60 228.00 62.60 o 10 5 1 249.65 319.82 74.05 o 11 5 1 624.87 579.43 94.67 o -11 6 1 597.27 742.87 111.29 o -10 6 1 236.35 278.72 76.92 o -9 6 1 1432.44 1489.60 355.13 o -8 6 1 0.50 35.50 50.03 o -7 6 1 396.37 376.11 72.64 o -6 6 1 304.21 367.98 48.77 o -5 6 1 6661.92 6352.66 198.42 o -4 6 1 1049.18 1149.84 46.87 o -3 6 1 11865.20 11806.34 443.99 o -2 6 1 173.05 275.44 26.10 o -1 6 1 6308.09 5975.73 87.97 o 0 6 1 16.91 42.97 10.64 o 1 6 1 11517.17 11553.47 163.03 o 2 6 1 779.67 756.12 34.20 o 3 6 1 5818.14 5554.00 109.01 o 4 6 1 832.18 869.77 40.01 o 5 6 1 2065.28 1897.04 170.64 o 6 6 1 1342.63 1431.13 83.25 o 7 6 1 12.38 35.53 33.60 o 8 6 1 10.84 -18.33 48.23 o 9 6 1 2370.67 2375.87 163.29 o 10 6 1 2572.38 2586.90 168.62 o 11 6 1 417.73 628.20 231.93 o 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1003.07 43.90 o 3 8 1 8341.70 8099.80 304.60 o 4 8 1 11.11 74.82 24.05 o 5 8 1 48.43 100.27 36.05 o 6 8 1 35.11 42.31 36.48 o 7 8 1 810.27 931.97 113.93 o 8 8 1 111.85 117.43 63.88 o 9 8 1 976.58 752.20 120.89 o 10 8 1 509.14 629.55 109.85 o -9 9 1 186.70 215.92 81.12 o -8 9 1 754.04 887.43 180.02 o -7 9 1 3132.48 2959.72 166.18 o -6 9 1 760.84 726.23 79.08 o -5 9 1 1132.12 1100.07 73.22 o -4 9 1 549.85 563.87 80.10 o -3 9 1 197.99 281.37 34.37 o -2 9 1 95.15 110.35 23.23 o -1 9 1 6025.00 5992.60 110.17 o 0 9 1 278.49 386.69 40.36 o 1 9 1 1297.79 1175.89 81.65 o 2 9 1 1814.35 1755.64 63.02 o 3 9 1 2086.46 1856.36 70.88 o 4 9 1 2.48 0.90 23.15 o 5 9 1 2785.73 2554.26 88.87 o 6 9 1 22.93 82.46 35.78 o 7 9 1 3.32 -21.00 73.14 o 8 9 1 1285.51 1060.31 185.61 o 9 9 1 0.31 50.50 96.08 o -8 10 1 16.34 67.72 59.44 o -7 10 1 2.04 -30.24 70.46 o -6 10 1 204.02 242.73 67.37 o -5 10 1 1293.50 1251.10 71.39 o -4 10 1 453.14 466.95 47.17 o -3 10 1 4812.90 4388.06 111.43 o -2 10 1 95.94 101.82 26.85 o -1 10 1 16.04 37.32 24.47 o 0 10 1 974.90 970.87 62.36 o 1 10 1 2157.07 2050.45 114.15 o 2 10 1 32.81 61.82 26.64 o 3 10 1 6777.37 5958.05 135.20 o 4 10 1 2716.53 2659.13 131.15 o 5 10 1 401.78 289.73 43.04 o 6 10 1 971.00 1013.52 70.32 o 7 10 1 330.69 513.85 76.40 o 8 10 1 67.53 163.29 59.01 o -7 11 1 44.13 85.46 58.02 o -6 11 1 151.13 270.67 51.75 o -5 11 1 2393.39 2197.89 92.30 o -4 11 1 93.32 101.70 32.30 o -3 11 1 428.64 429.65 44.96 o -2 11 1 4541.68 3901.07 196.52 o -1 11 1 1536.38 1387.24 74.34 o 0 11 1 32.56 68.79 27.56 o 1 11 1 1925.08 1806.36 105.43 o 2 11 1 147.72 131.97 39.46 o 3 11 1 130.33 123.73 37.52 o 4 11 1 2117.97 2045.78 86.04 o 5 11 1 148.45 125.32 33.55 o 6 11 1 170.04 239.12 49.83 o 7 11 1 1021.45 1068.48 104.97 o -6 12 1 590.74 677.65 75.31 o -5 12 1 0.82 36.40 38.09 o -4 12 1 134.40 161.18 43.26 o -3 12 1 1250.37 1201.54 79.38 o -2 12 1 85.49 108.90 43.22 o -1 12 1 1228.24 1075.16 86.42 o 0 12 1 235.63 208.68 43.43 o 1 12 1 89.21 126.80 35.64 o 2 12 1 262.68 332.23 52.14 o 3 12 1 209.37 298.96 55.06 o 4 12 1 120.08 77.35 43.51 o 5 12 1 133.28 166.71 49.00 o 6 12 1 173.21 229.39 51.82 o -5 13 1 42.86 134.02 50.12 o -4 13 1 979.81 809.83 75.40 o -3 13 1 16.03 54.44 41.27 o -2 13 1 10.00 47.05 44.18 o -1 13 1 1422.66 1544.14 179.50 o 0 13 1 167.45 210.16 51.87 o 1 13 1 327.31 358.50 78.81 o 2 13 1 1027.34 969.38 89.63 o 3 13 1 346.51 369.03 57.51 o 4 13 1 2.58 86.31 45.55 o 5 13 1 714.65 653.67 105.28 o -3 14 1 402.93 424.85 69.20 o -2 14 1 301.53 424.04 75.67 o -1 14 1 10.51 97.49 50.38 o 0 14 1 1621.34 1658.27 149.36 o 1 14 1 232.33 442.58 77.80 o 2 14 1 403.69 479.36 64.84 o 3 14 1 130.84 311.61 57.77 o -11 0 2 23.43 50.80 70.76 o -10 0 2 106.82 129.22 62.94 o -9 0 2 682.05 777.94 84.74 o -8 0 2 3128.26 3215.31 138.20 o -7 0 2 2195.61 2447.10 112.30 o -6 0 2 4033.07 4406.61 165.05 o -5 0 2 2545.89 2654.10 101.98 o -4 0 2 371.13 558.73 45.29 o -3 0 2 130341.00 146524.41 2891.86 o -2 0 2 38796.75 46401.45 932.66 o -1 0 2 3694.21 3460.06 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