#------------------------------------------------------------------------------ #$Date: 2009-05-05 17:46:52 +0300 (Tue, 05 May 2009) $ #$Revision: 697 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2218560.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_2218560_Fobs loop_ _publ_author_name 'Akashi, Haruo' 'Ichikawa, Misato' _publ_section_title ; Bis[hexaaquacobalt(II)] 25,26,27,28-tetrahydroxy-2,8,14,19-tetrathiacalix[4]arene-5,11,17,23-tetrasulfonate monohydrate ; _journal_coeditor_code WM2177 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m797 _journal_page_last m798 _journal_volume 64 _journal_year 2008 _space_group_IT_number 11 _symmetry_space_group_name_Hall '-P 2yb' _symmetry_space_group_name_H-M 'P 1 21/m 1' _[local]_cod_data_source_file wm2177Isup2.hkl _[local]_cod_data_source_block I loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_meas _refln_F_squared_sigma _refln_F_squared_calc _refln_observed_status 3 0 0 231553.44 0.55 236552.17 o 4 0 0 104212.75 15.21 110450.09 o 5 0 0 55239.10 556.96 44123.35 o 6 0 0 143012.55 26.94 137362.89 o 7 0 0 612.56 12.60 611.67 o 8 0 0 1373.44 2.16 1289.62 o 9 0 0 19010.89 0.86 17476.76 o 10 0 0 6732.20 0.66 6068.45 o 11 0 0 19407.28 0.35 19913.88 o 12 0 0 321.48 13.47 252.23 o 13 0 0 19616.80 0.62 16791.58 o 14 0 0 14522.66 0.76 13176.17 o 3 1 0 5408.13 0.92 5654.16 o 4 1 0 25475.35 16.00 25960.93 o 5 1 0 2447.28 0.66 1932.75 o 6 1 0 9049.72 2.02 7277.58 o 7 1 0 1480.71 2.92 1702.14 o 8 1 0 22997.72 2.31 21561.77 o 9 1 0 10870.15 1.02 9486.27 o 10 1 0 2685.31 2.16 1847.89 o 11 1 0 2025.00 2.50 1928.85 o 12 1 0 10498.05 1.00 9646.81 o 13 1 0 1301.77 3.96 1576.43 o 14 1 0 1201.32 5.62 1064.62 o 2 2 0 201466.32 14.36 190651.11 o 3 2 0 231043.65 13.10 216271.69 o 4 2 0 113616.18 28.52 110538.57 o 5 2 0 2121.52 0.96 1718.65 o 6 2 0 29155.56 0.37 26818.49 o 7 2 0 11132.36 0.90 11189.82 o 8 2 0 10985.14 6.35 11611.37 o 9 2 0 890.43 5.15 945.14 o 10 2 0 10420.33 11.29 8790.89 o 11 2 0 26630.98 1.49 24453.82 o 12 2 0 1222.20 3.88 1074.77 o 13 2 0 8291.92 1.06 8186.08 o 14 2 0 6774.94 2.07 6348.06 o 1 3 0 17490.06 0.90 16970.26 o 2 3 0 422.71 3.20 667.76 o 3 3 0 60452.06 9.61 58412.08 o 4 3 0 34469.64 5.11 30225.89 o 5 3 0 56225.89 5.71 53020.88 o 6 3 0 7819.86 0.44 7236.01 o 7 3 0 7621.29 2.28 7464.20 o 8 3 0 27609.15 10.37 25117.30 o 9 3 0 2559.35 1.54 2015.53 o 10 3 0 416.57 8.47 394.11 o 11 3 0 8650.86 0.69 8026.32 o 12 3 0 541.49 9.24 616.07 o 13 3 0 408.04 15.68 384.48 o 14 3 0 521.67 11.56 267.97 o 0 4 0 145931.64 116.86 149164.62 o 1 4 0 26932.09 3.80 26716.87 o 2 4 0 30691.54 1.93 29505.24 o 3 4 0 2121.52 1.59 2416.06 o 4 4 0 80360.91 9.18 76519.31 o 5 4 0 7030.82 1.54 7026.23 o 6 4 0 64551.56 15.92 63627.11 o 7 4 0 4300.74 0.72 3199.26 o 8 4 0 13261.83 1.80 12472.90 o 9 4 0 5589.06 1.39 5541.31 o 10 4 0 8368.59 2.99 7330.66 o 11 4 0 7262.45 2.19 7319.27 o 12 4 0 428.08 11.83 393.23 o 13 4 0 5892.10 5.02 4835.52 o 14 4 0 2068.43 11.09 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5 7 0 32580.25 4.88 29429.09 o 6 7 0 26091.94 1.54 24857.84 o 7 7 0 86547.76 17.98 84123.69 o 8 7 0 146.41 36.84 34.81 o 9 7 0 18953.03 8.58 15236.98 o 10 7 0 18133.32 6.55 16619.57 o 11 7 0 4600.91 2.07 3912.61 o 12 7 0 13740.53 6.15 12300.10 o 13 7 0 3272.98 2.96 3634.69 o 0 8 0 527903.96 46.24 484169.63 o 1 8 0 17755.56 1.64 19776.39 o 2 8 0 60663.69 10.05 57397.96 o 3 8 0 8708.62 1.90 8840.88 o 4 8 0 260.18 13.03 192.80 o 5 8 0 5452.35 1.46 4801.65 o 6 8 0 53236.33 14.75 49980.82 o 7 8 0 1456.95 3.42 1307.21 o 8 8 0 1422.80 4.71 1223.58 o 9 8 0 15158.53 9.55 14224.88 o 10 8 0 8087.40 2.79 7067.19 o 11 8 0 3774.87 2.02 3876.62 o 12 8 0 2464.13 3.80 2145.01 o 13 8 0 427.25 27.77 339.76 o 1 9 0 5194.08 1.23 4061.06 o 2 9 0 1091.64 4.28 911.35 o 3 9 0 6166.96 2.56 6006.40 o 4 9 0 25830.92 4.33 24704.20 o 5 9 0 1081.09 4.37 1082.06 o 6 9 0 15099.49 5.52 13898.73 o 7 9 0 31113.43 9.30 30357.14 o 8 9 0 303.11 18.84 263.63 o 9 9 0 99.00 79.39 149.37 o 10 9 0 6108.99 1.44 6242.47 o 11 9 0 7136.87 1.39 7357.27 o 12 9 0 200.22 38.81 49.13 o 0 10 0 41575.21 0.28 36101.45 o 1 10 0 144.96 48.02 95.69 o 2 10 0 93043.30 16.32 91819.20 o 3 10 0 46573.96 2.02 44984.82 o 4 10 0 42353.64 20.98 41308.92 o 5 10 0 5507.12 6.97 4878.81 o 6 10 0 9395.42 2.79 8654.17 o 7 10 0 763.97 9.86 740.73 o 8 10 0 1186.80 7.45 1053.07 o 9 10 0 3175.32 2.69 2965.32 o 10 10 0 5127.99 1.85 4826.27 o 11 10 0 6317.07 2.04 5707.66 o 12 10 0 12040.67 2.99 11793.73 o 1 11 0 21942.50 11.63 22650.00 o 2 11 0 330.51 16.08 251.52 o 3 11 0 9678.62 0.98 9481.95 o 4 11 0 11944.30 4.41 11072.81 o 5 11 0 216.38 34.34 23.17 o 6 11 0 127.24 55.20 26.94 o 7 11 0 31869.39 5.02 30434.49 o 8 11 0 2801.58 3.57 2575.61 o 9 11 0 13555.94 1.93 12354.28 o 10 11 0 8392.39 2.22 7695.94 o 11 11 0 117.29 91.78 36.67 o 0 12 0 149745.78 2.62 143698.63 o 1 12 0 69516.60 18.23 67488.63 o 2 12 0 11900.63 14.52 11711.98 o 3 12 0 14737.96 7.08 15291.79 o 4 12 0 3688.13 3.57 3664.17 o 5 12 0 5881.36 1.56 5680.88 o 6 12 0 14517.84 23.14 12602.05 o 7 12 0 2550.25 3.50 2446.69 o 8 12 0 257.60 33.99 163.80 o 9 12 0 8798.44 6.15 7548.76 o 10 12 0 1494.60 8.94 1136.73 o 1 13 0 2148.32 3.46 1868.93 o 2 13 0 215.80 34.34 218.23 o 3 13 0 362.52 44.22 35.34 o 4 13 0 23210.52 6.00 22357.19 o 5 13 0 6253.65 2.07 5741.22 o 6 13 0 5872.16 1.88 5168.05 o 7 13 0 90.06 104.65 48.20 o 8 13 0 102.01 156.50 21.70 o 9 13 0 241.18 54.61 138.73 o 10 13 0 1395.77 8.58 1398.57 o 0 14 0 209.67 33.41 67.36 o 1 14 0 9049.72 1.49 8608.83 o 2 14 0 52011.36 20.52 49654.07 o 3 14 0 15055.29 0.92 14576.23 o 4 14 0 99275.41 26.94 94882.34 o 5 14 0 5986.12 2.79 5590.96 o 6 14 0 2045.75 5.52 1867.01 o 7 14 0 3702.72 7.78 3753.32 o 8 14 0 283.25 48.86 241.77 o 9 14 0 1347.62 9.67 1487.88 o 1 15 0 2139.06 6.15 1956.23 o 2 15 0 14402.40 4.12 14156.18 o 3 15 0 14866.92 9.92 14426.65 o 4 15 0 4323.06 4.45 3677.61 o 5 15 0 19703.74 9.24 19280.45 o 6 15 0 5967.56 2.50 5335.22 o 7 15 0 14628.90 7.40 14415.99 o 0 16 0 24136.73 134.10 23079.31 o 1 16 0 19499.33 12.46 20108.42 o 2 16 0 1201.32 10.89 1084.98 o 3 16 0 3084.69 7.62 3084.87 o 4 16 0 139.71 93.12 33.00 o 5 16 0 3927.53 3.96 4186.41 o 6 16 0 14436.02 13.69 12812.08 o 1 17 0 816.24 17.81 593.16 o 2 17 0 2699.84 6.25 3201.76 o 3 17 0 211.12 68.23 271.61 o -15 0 1 6404.80 1.96 7000.22 o -14 0 1 7236.90 4.97 7254.89 o -13 0 1 223.50 23.52 72.17 o -12 0 1 -40.83 136.19 37.21 o -11 0 1 10524.71 1.28 10483.35 o -10 0 1 4808.04 1.08 4404.45 o -9 0 1 1095.61 4.80 1211.20 o -8 0 1 19393.35 0.48 21412.21 o -7 0 1 16340.51 2.13 16780.09 o -6 0 1 287.30 38.69 65.91 o -5 0 1 6266.31 63.20 5778.26 o -4 0 1 36768.06 1.06 45201.49 o -3 0 1 7756.32 0.25 9228.79 o 3 0 1 2282.93 0.24 2433.54 o 4 0 1 28143.42 0.07 31401.71 o 5 0 1 9629.50 8.29 11635.29 o 6 0 1 7928.12 0.48 7844.53 o 7 0 1 218.74 9.06 19.09 o 8 0 1 466.99 4.54 84.74 o 9 0 1 196.84 11.56 252.93 o 10 0 1 3481.00 1.37 3151.76 o 11 0 1 13574.58 0.42 12953.06 o 12 0 1 6282.15 0.69 6436.73 o 13 0 1 419.43 9.24 433.81 o 14 0 1 13307.93 0.72 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3.13 627.13 o 5 4 1 62600.04 6.60 63716.66 o 6 4 1 3182.09 0.67 3257.23 o 7 4 1 19160.10 1.99 19157.45 o 8 4 1 6024.86 0.53 6123.87 o 9 4 1 243.67 11.29 149.92 o 10 4 1 695.38 5.90 720.34 o 11 4 1 273.57 17.89 9.23 o 12 4 1 183.60 23.14 145.07 o 13 4 1 5220.06 1.77 4752.59 o 14 4 1 13367.98 6.55 12035.85 o -14 5 1 200.22 51.41 82.71 o -13 5 1 9519.90 8.07 9932.11 o -12 5 1 6448.09 1.80 6309.24 o -11 5 1 2130.75 3.50 2051.54 o -10 5 1 4072.99 1.37 3854.56 o -9 5 1 4164.12 2.02 4218.04 o -8 5 1 1348.36 4.08 1385.33 o -7 5 1 143.28 23.14 70.30 o -6 5 1 14299.38 3.50 13757.88 o -5 5 1 12570.89 2.62 13018.78 o -4 5 1 15737.70 0.28 16317.84 o -3 5 1 62.09 48.16 139.77 o -2 5 1 16641.00 4.49 18961.47 o -1 5 1 13298.70 8.12 13120.22 o 0 5 1 17400.25 3.06 17248.79 o 1 5 1 15775.36 2.99 15418.22 o 2 5 1 7631.77 3.61 9297.11 o 3 5 1 346.70 5.52 139.25 o 4 5 1 1067.33 35.16 634.93 o 5 5 1 23997.11 0.61 24822.88 o 6 5 1 5447.92 1.61 4499.17 o 7 5 1 2047.56 1.25 2059.59 o 8 5 1 8619.27 6.86 8534.90 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