#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/53/2205387.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_2205387_Fobs loop_ _publ_author_name 'Yu, Fengli' 'Dong, Shuli' 'Zhou, Jin' 'Wang, Aichen' 'Sun, Hongjian' 'Li, Xiaoyan' _publ_section_title ; mer-(2-Formylatocyclohexen-1-olato-\k^2^C^2^,O^1^)iodotris(trimethylphosphine-\kP)cobalt(III) ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m467 _journal_page_last m468 _journal_volume 61 _journal_year 2005 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 10.1841 _cell_length_b 12.1819 _cell_length_c 18.9866 _exptl_crystal_F_000 1088.00 _reflns_d_resolution_high 0.7999 _[local]_cod_data_source_file ww6351Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 041102E in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 368.33 _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, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' 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 6557.50 6173.29 211.93 o 4 0 0 51711.08 56671.46 1706.75 o 6 0 0 14633.42 13005.24 425.82 o 8 0 0 211.85 309.82 127.22 o 10 0 0 280.31 236.60 141.03 o 12 0 0 238.91 395.77 194.86 o 2 1 0 19090.60 18068.52 451.45 o 3 1 0 4948.35 3279.75 87.08 o 4 1 0 16703.46 17073.38 377.46 o 5 1 0 9903.68 10788.61 250.41 o 6 1 0 411.58 563.83 94.79 o 7 1 0 1330.18 1342.80 65.20 o 8 1 0 1186.87 1287.25 125.98 o 9 1 0 2455.10 2422.33 164.52 o 10 1 0 2081.01 1930.11 164.01 o 11 1 0 131.40 161.08 109.41 o 12 1 0 69.87 -109.29 109.29 o 0 2 0 28953.83 35512.95 1271.03 o 1 2 0 165.60 217.80 43.67 o 2 2 0 2567.14 3095.02 149.23 o 3 2 0 3036.55 3151.28 219.07 o 4 2 0 7036.02 7494.76 210.90 o 5 2 0 127.52 61.09 38.71 o 6 2 0 290.05 249.21 50.52 o 7 2 0 1052.52 1048.29 82.41 o 8 2 0 417.47 372.48 158.81 o 9 2 0 2104.12 2096.43 159.55 o 10 2 0 261.50 191.89 104.16 o 11 2 0 6.60 36.45 102.45 o 12 2 0 67.02 -117.24 117.24 o 1 3 0 376.14 333.96 45.73 o 2 3 0 17873.69 16269.73 317.52 o 3 3 0 11007.24 10475.90 278.58 o 4 3 0 25825.00 27279.83 687.68 o 5 3 0 1786.44 2008.86 91.06 o 6 3 0 1074.74 1255.67 94.62 o 7 3 0 492.41 554.83 70.83 o 8 3 0 1637.04 1762.80 112.73 o 9 3 0 438.39 483.18 81.80 o 10 3 0 1572.31 1517.64 155.34 o 11 3 0 140.14 138.40 141.72 o 12 3 0 45.95 -139.09 139.09 o 0 4 0 46888.16 46066.96 1128.39 o 1 4 0 511.87 301.10 27.44 o 2 4 0 3444.56 3416.97 94.26 o 3 4 0 636.24 670.55 44.54 o 4 4 0 357.98 227.37 58.01 o 5 4 0 147.66 92.17 43.07 o 6 4 0 20386.57 18379.03 490.09 o 7 4 0 185.81 170.13 62.57 o 8 4 0 4155.50 3745.42 157.73 o 9 4 0 781.84 811.78 94.10 o 10 4 0 3735.04 3368.88 203.67 o 11 4 0 199.12 176.20 117.97 o 12 4 0 691.38 503.54 148.41 o 1 5 0 2047.51 1454.69 55.17 o 2 5 0 16.04 -25.40 25.40 o 3 5 0 17696.19 16414.06 327.37 o 4 5 0 1446.05 1480.23 83.16 o 5 5 0 5968.29 6200.58 193.46 o 6 5 0 0.11 49.44 53.02 o 7 5 0 2851.28 2957.27 153.57 o 8 5 0 798.06 668.96 83.06 o 9 5 0 560.16 368.26 81.12 o 10 5 0 874.53 875.84 105.92 o 11 5 0 2.05 -142.04 142.04 o 12 5 0 38.85 -123.93 123.93 o 0 6 0 905.01 654.48 66.02 o 1 6 0 1042.23 720.37 42.63 o 2 6 0 304.20 245.09 36.73 o 3 6 0 2263.45 2426.88 72.65 o 4 6 0 1779.03 2005.81 66.49 o 5 6 0 239.93 67.74 42.08 o 6 6 0 5287.01 5575.84 163.66 o 7 6 0 559.04 642.75 71.61 o 8 6 0 2068.07 1927.81 117.52 o 9 6 0 536.19 556.21 90.35 o 10 6 0 1583.10 1828.07 136.05 o 11 6 0 13.66 -117.22 117.22 o 1 7 0 5902.04 6677.20 231.14 o 2 7 0 12691.54 12081.19 283.98 o 3 7 0 1218.19 1344.06 57.59 o 4 7 0 13405.41 12774.51 303.32 o 5 7 0 3295.65 3098.65 118.84 o 6 7 0 1223.15 1267.35 82.78 o 7 7 0 1290.21 1381.27 88.76 o 8 7 0 1710.33 1775.82 99.02 o 9 7 0 1100.26 838.64 89.14 o 10 7 0 1998.13 1988.71 144.12 o 11 7 0 30.11 25.45 120.49 o 0 8 0 37676.78 39219.51 1214.36 o 1 8 0 999.68 807.78 56.18 o 2 8 0 164.56 116.10 40.62 o 3 8 0 531.91 443.62 51.53 o 4 8 0 4196.83 4170.36 155.95 o 5 8 0 1089.09 1240.60 98.73 o 6 8 0 3262.61 2932.56 138.51 o 7 8 0 537.27 461.91 84.01 o 8 8 0 16.94 -67.82 67.82 o 9 8 0 852.37 1105.73 111.24 o 10 8 0 15.28 56.72 87.16 o 1 9 0 870.30 955.16 89.37 o 2 9 0 140.11 277.53 69.08 o 3 9 0 1504.94 1562.29 81.79 o 4 9 0 72.36 15.15 58.75 o 5 9 0 717.23 907.68 107.53 o 6 9 0 159.92 214.18 71.82 o 7 9 0 232.07 175.62 78.49 o 8 9 0 16.94 -46.21 79.87 o 9 9 0 1345.00 1599.76 135.02 o 10 9 0 137.96 -93.01 93.47 o 0 10 0 12318.25 12271.49 619.96 o 1 10 0 406.51 538.46 73.66 o 2 10 0 187.40 29.92 69.17 o 3 10 0 2.47 107.47 89.64 o 4 10 0 3417.00 3496.35 204.64 o 5 10 0 5.44 -16.86 85.48 o 6 10 0 699.09 721.15 121.53 o 7 10 0 475.07 462.98 114.75 o 8 10 0 32.20 34.21 102.98 o 9 10 0 45.35 54.32 115.18 o 1 11 0 303.72 314.10 73.02 o 2 11 0 3269.81 3381.30 151.87 o 3 11 0 75.09 -40.13 86.48 o 4 11 0 2666.61 2385.05 209.52 o 5 11 0 300.14 62.12 96.21 o 6 11 0 203.44 330.26 228.84 o 7 11 0 343.22 223.10 184.54 o 8 11 0 159.12 246.49 117.88 o 0 12 0 60.42 122.31 94.94 o 1 12 0 266.16 496.65 81.51 o 2 12 0 228.87 0.42 96.59 o 3 12 0 57.51 66.62 93.81 o 4 12 0 1056.41 1079.33 140.52 o 5 12 0 215.56 116.48 119.85 o 6 12 0 1296.66 1054.40 146.34 o 7 12 0 289.78 287.23 131.48 o 1 13 0 723.53 718.39 93.16 o 2 13 0 359.45 236.13 235.67 o 3 13 0 1793.01 1648.13 166.20 o 4 13 0 20.90 -5.89 116.40 o 5 13 0 874.48 639.66 250.64 o 6 13 0 71.04 250.18 125.56 o 0 14 0 29.04 -6.18 120.68 o 1 14 0 10.68 146.19 104.60 o 2 14 0 189.73 -61.12 121.59 o 3 14 0 3.54 112.28 124.87 o 4 14 0 336.65 35.81 124.76 o 5 14 0 134.86 -102.55 165.85 o 1 15 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1490.60 88.83 o 8 1 1 2496.24 2159.61 118.15 o 9 1 1 664.67 905.17 119.71 o 10 1 1 521.25 351.19 110.45 o 11 1 1 263.42 46.53 133.73 o 12 1 1 928.56 543.80 156.48 o -12 2 1 563.01 386.25 140.54 o -11 2 1 768.20 527.72 128.71 o -10 2 1 1270.40 1128.24 143.35 o -9 2 1 2329.30 2270.02 160.32 o -8 2 1 1677.22 1702.72 107.37 o -7 2 1 1513.33 1472.64 92.84 o -6 2 1 2055.17 1931.10 135.60 o -5 2 1 951.16 1253.36 72.40 o -4 2 1 2190.58 2086.90 85.20 o -3 2 1 23634.65 22876.89 573.03 o -2 2 1 23.89 174.61 44.08 o -1 2 1 2526.62 1975.65 141.18 o 0 2 1 8748.75 7336.28 163.75 o 1 2 1 2391.91 1846.55 88.51 o 2 2 1 1.58 95.43 20.98 o 3 2 1 24295.38 22720.07 572.77 o 4 2 1 2027.57 2108.96 85.56 o 5 2 1 893.36 856.94 65.72 o 6 2 1 2022.45 1673.74 88.49 o 7 2 1 1505.13 1525.46 92.95 o 8 2 1 1767.72 1858.55 104.90 o 9 2 1 2332.00 2125.76 159.09 o 10 2 1 1315.69 1385.99 146.57 o 11 2 1 708.88 494.11 130.63 o 12 2 1 604.86 548.70 149.56 o -12 3 1 127.89 -111.16 124.29 o -11 3 1 1221.25 1098.35 154.90 o 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179.08 o 2 8 1 1133.95 1429.72 66.66 o 3 8 1 3158.54 3107.51 106.71 o 4 8 1 3296.04 3064.66 165.53 o 5 8 1 660.09 784.23 97.48 o 6 8 1 58.05 25.98 63.13 o 7 8 1 389.36 471.27 86.16 o 8 8 1 179.61 167.46 77.90 o 9 8 1 187.46 136.88 84.41 o 10 8 1 518.11 383.58 97.96 o -10 9 1 109.12 87.90 99.36 o -9 9 1 35.98 -82.87 82.87 o -8 9 1 818.29 884.98 110.65 o -7 9 1 429.83 460.92 86.47 o -6 9 1 2.54 -62.28 62.28 o -5 9 1 1242.42 1361.97 102.76 o -4 9 1 2663.45 2471.06 165.59 o -3 9 1 2199.29 2427.94 158.16 o -2 9 1 367.24 500.82 111.43 o -1 9 1 7897.27 7832.85 245.10 o 0 9 1 621.45 593.89 69.53 o 1 9 1 7897.17 7662.35 262.31 o 2 9 1 351.35 344.36 61.52 o 3 9 1 2222.79 2614.98 198.41 o 4 9 1 2826.78 2817.92 129.61 o 5 9 1 1356.33 1574.09 119.43 o 6 9 1 10.32 26.08 73.91 o 7 9 1 471.22 511.02 186.78 o 8 9 1 800.26 914.76 108.99 o 9 9 1 33.32 -13.70 87.77 o 10 9 1 126.70 99.40 103.45 o -9 10 1 197.96 -24.56 206.34 o -8 10 1 1207.56 1307.28 155.37 o -7 10 1 87.00 184.80 107.45 o -6 10 1 268.24 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