#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/03/2210305.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_2210305_Fobs loop_ _publ_author_name 'Fu, Hai-Ying' 'Dou, Jian-Min' 'Li, Da-Cheng' 'Wang, Da-Qi' _publ_section_title ; (N,N'-Bis{[1-(2-oxidophenyl)ethylene]aminoethyl}ethylenediamine)cobalt(III) chloride methanol solvate hydrate ; _journal_coeditor_code KJ2011 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2213 _journal_page_last m2215 _journal_volume 62 _journal_year 2006 _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 97.110 _cell_angle_gamma 90.000 _cell_length_a 14.8752 _cell_length_b 11.7078 _cell_length_c 14.0395 _exptl_crystal_F_000 1104.00 _reflns_d_resolution_high 0.8406 _[local]_cod_data_source_file kj2011Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 051204c in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 190.14 _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 2 0 0 24657.03 24030.56 192.58 o 3 0 0 1261.39 1524.64 26.91 o 4 0 0 111.28 89.15 34.17 o 5 0 0 17690.79 17294.79 157.04 o 6 0 0 7809.33 7710.82 92.85 o 7 0 0 157.57 102.72 19.48 o 8 0 0 10.04 -6.04 18.06 o 9 0 0 656.48 644.33 29.67 o 10 0 0 927.84 890.03 51.10 o 11 0 0 448.43 411.13 38.63 o 12 0 0 762.79 741.08 51.77 o 13 0 0 348.94 357.40 45.58 o 14 0 0 239.77 241.95 41.97 o 15 0 0 277.21 286.24 47.51 o 16 0 0 360.79 518.08 62.95 o 17 0 0 383.52 339.24 54.96 o 1 1 0 16797.21 16898.73 84.60 o 2 1 0 32.16 44.89 3.60 o 3 1 0 12867.35 15779.68 125.84 o 4 1 0 902.18 405.93 9.83 o 5 1 0 1037.58 708.40 16.32 o 6 1 0 88.33 72.71 8.18 o 7 1 0 1361.55 1348.09 30.42 o 8 1 0 28.69 30.28 8.68 o 9 1 0 2061.71 1762.75 47.71 o 10 1 0 329.06 271.67 20.79 o 11 1 0 206.34 168.23 18.84 o 12 1 0 6.90 15.39 15.01 o 13 1 0 111.80 101.71 20.75 o 14 1 0 0.07 -14.27 14.27 o 15 1 0 438.82 533.80 41.71 o 16 1 0 14.35 -18.09 18.09 o 17 1 0 171.83 154.49 31.40 o 0 2 0 17481.36 15940.16 129.09 o 1 2 0 1042.56 1761.68 15.54 o 2 2 0 3214.77 4540.27 34.49 o 3 2 0 1336.92 1071.27 19.81 o 4 2 0 1650.03 1588.17 29.60 o 5 2 0 961.00 753.20 18.81 o 6 2 0 151.52 202.86 21.17 o 7 2 0 299.52 370.21 17.38 o 8 2 0 79.75 58.96 10.90 o 9 2 0 295.59 300.20 22.05 o 10 2 0 63.06 43.44 12.34 o 11 2 0 81.30 55.31 13.47 o 12 2 0 331.92 320.35 25.28 o 13 2 0 36.14 24.57 17.04 o 14 2 0 235.92 210.94 29.76 o 15 2 0 344.36 234.64 37.03 o 16 2 0 5.68 3.52 19.07 o 17 2 0 10.66 2.63 21.10 o 1 3 0 5381.55 6001.82 48.52 o 2 3 0 2625.63 2893.94 24.85 o 3 3 0 5383.89 5982.42 37.39 o 4 3 0 4074.99 4125.62 41.16 o 5 3 0 217.37 247.08 14.03 o 6 3 0 4767.97 4642.35 49.80 o 7 3 0 929.67 1156.81 29.25 o 8 3 0 442.26 406.70 13.09 o 9 3 0 887.17 812.29 28.08 o 10 3 0 1665.75 1628.07 41.12 o 11 3 0 1407.82 1415.38 40.47 o 12 3 0 37.04 65.64 15.81 o 13 3 0 34.44 7.46 13.79 o 14 3 0 8.61 -7.16 16.65 o 15 3 0 137.15 167.99 71.12 o 16 3 0 1.68 -16.79 16.79 o 17 3 0 409.62 467.26 45.79 o 0 4 0 4485.21 3125.33 33.22 o 1 4 0 49.96 -0.66 3.55 o 2 4 0 3713.64 5034.71 38.85 o 3 4 0 2455.98 2260.84 26.79 o 4 4 0 81.49 60.38 5.03 o 5 4 0 15010.60 14591.43 104.14 o 6 4 0 85.99 34.13 8.08 o 7 4 0 2281.77 2374.46 53.46 o 8 4 0 252.13 235.21 29.63 o 9 4 0 158.27 145.50 16.58 o 10 4 0 4187.29 4375.66 69.59 o 11 4 0 756.72 710.18 30.56 o 12 4 0 1267.82 1195.35 40.72 o 13 4 0 0.07 -12.45 13.03 o 14 4 0 568.95 662.61 41.03 o 15 4 0 26.35 7.63 19.73 o 16 4 0 975.34 1053.79 54.42 o 1 5 0 1571.88 1620.72 21.30 o 2 5 0 4658.14 5255.21 43.05 o 3 5 0 421.93 431.77 13.38 o 4 5 0 4528.25 4299.63 55.83 o 5 5 0 1599.23 1706.43 22.20 o 6 5 0 10.41 -7.30 7.30 o 7 5 0 52.08 71.73 19.25 o 8 5 0 11.38 -7.74 8.18 o 9 5 0 561.04 505.32 24.49 o 10 5 0 99.86 72.64 14.99 o 11 5 0 5.51 3.52 13.03 o 12 5 0 81.36 72.76 17.57 o 13 5 0 275.68 266.59 52.70 o 14 5 0 35.86 15.64 20.05 o 15 5 0 585.27 680.50 53.67 o 16 5 0 0.09 -14.57 22.34 o 0 6 0 1217.71 1144.09 26.37 o 1 6 0 1414.94 1595.79 23.87 o 2 6 0 3098.72 3150.79 33.84 o 3 6 0 668.76 780.19 16.97 o 4 6 0 552.49 516.05 12.72 o 5 6 0 979.51 966.51 16.93 o 6 6 0 126.99 112.43 10.68 o 7 6 0 509.64 567.35 23.66 o 8 6 0 145.73 160.77 17.07 o 9 6 0 6.61 -7.88 10.32 o 10 6 0 489.57 435.76 27.14 o 11 6 0 1.19 -11.19 11.36 o 12 6 0 343.83 362.11 29.05 o 13 6 0 0.04 2.02 15.21 o 14 6 0 59.87 63.24 18.82 o 15 6 0 405.32 530.52 46.78 o 1 7 0 3162.29 2890.93 29.06 o 2 7 0 319.51 371.02 13.19 o 3 7 0 636.82 622.61 16.71 o 4 7 0 2998.16 2850.99 35.33 o 5 7 0 564.24 494.40 16.53 o 6 7 0 2359.74 2302.93 35.32 o 7 7 0 210.29 206.47 18.75 o 8 7 0 22.81 5.51 10.83 o 9 7 0 211.55 192.13 20.32 o 10 7 0 220.02 239.59 22.99 o 11 7 0 117.98 98.08 19.14 o 12 7 0 404.32 377.98 30.04 o 13 7 0 560.03 601.21 35.12 o 14 7 0 48.77 38.33 22.84 o 15 7 0 454.60 530.71 48.53 o 0 8 0 1669.37 1521.29 44.68 o 1 8 0 292.59 256.70 16.46 o 2 8 0 655.40 631.05 20.99 o 3 8 0 848.51 762.26 19.51 o 4 8 0 1519.33 1599.54 33.36 o 5 8 0 3703.02 3601.63 45.42 o 6 8 0 385.58 384.77 20.19 o 7 8 0 359.13 396.49 21.33 o 8 8 0 109.04 112.18 19.56 o 9 8 0 499.45 501.04 27.91 o 10 8 0 16.55 17.64 14.40 o 11 8 0 489.37 540.37 32.57 o 12 8 0 39.81 12.04 15.77 o 13 8 0 32.40 -1.12 17.98 o 14 8 0 457.24 497.53 46.31 o 1 9 0 20.39 -0.51 8.27 o 2 9 0 213.33 186.23 15.77 o 3 9 0 59.73 53.75 13.80 o 4 9 0 32.05 50.28 13.72 o 5 9 0 68.37 86.97 14.79 o 6 9 0 442.95 413.37 43.83 o 7 9 0 111.39 104.73 14.69 o 8 9 0 54.54 20.39 13.53 o 9 9 0 17.97 2.01 13.57 o 10 9 0 267.91 301.21 27.13 o 11 9 0 0.02 -15.92 15.92 o 12 9 0 5.43 -13.74 13.74 o 13 9 0 3.69 -1.69 18.11 o 0 10 0 1250.40 1401.33 70.95 o 1 10 0 28.53 29.18 20.97 o 2 10 0 1506.08 1425.43 51.40 o 3 10 0 37.23 52.52 18.10 o 4 10 0 568.34 547.13 34.53 o 5 10 0 347.28 357.17 25.98 o 6 10 0 735.55 671.53 30.52 o 7 10 0 307.89 315.84 25.73 o 8 10 0 6.03 2.90 16.68 o 9 10 0 115.98 102.29 25.06 o 10 10 0 183.01 209.98 31.67 o 11 10 0 116.59 151.86 30.34 o 12 10 0 311.47 353.96 41.23 o 1 11 0 785.97 757.01 39.87 o 2 11 0 0.79 -10.26 14.58 o 3 11 0 979.54 949.36 45.49 o 4 11 0 239.61 264.23 51.47 o 5 11 0 810.36 798.43 33.57 o 6 11 0 510.14 540.53 29.04 o 7 11 0 0.13 -2.46 13.87 o 8 11 0 222.38 183.95 44.27 o 9 11 0 78.54 122.69 36.85 o 10 11 0 185.00 247.47 35.13 o 0 12 0 66.48 48.56 27.19 o 1 12 0 1.16 -14.73 15.70 o 2 12 0 74.46 45.45 19.15 o 3 12 0 40.36 17.97 17.71 o 4 12 0 12.95 -14.09 18.71 o 5 12 0 192.04 207.96 24.70 o 6 12 0 30.16 7.68 15.10 o 7 12 0 19.20 9.41 16.36 o 8 12 0 30.57 8.60 16.87 o 1 13 0 86.01 36.74 20.60 o 2 13 0 25.39 8.59 17.54 o 3 13 0 13.53 11.57 25.44 o 4 13 0 52.01 61.79 22.73 o 5 13 0 22.43 8.91 16.96 o 6 13 0 7.48 -16.59 16.59 o -17 1 1 631.01 645.06 43.07 o -16 1 1 23.62 -14.71 17.00 o -15 1 1 240.17 188.85 28.09 o -14 1 1 739.24 722.78 32.70 o -13 1 1 717.12 716.41 31.40 o -12 1 1 27.34 35.08 13.64 o -11 1 1 2.65 -1.52 9.00 o -10 1 1 1817.56 1880.97 36.75 o -9 1 1 150.61 176.03 13.99 o -8 1 1 1088.72 832.66 19.04 o -7 1 1 198.15 168.64 9.93 o -6 1 1 371.84 433.20 12.26 o -5 1 1 8735.41 9286.55 95.20 o -4 1 1 229.80 367.76 7.38 o -3 1 1 2644.96 2308.81 22.46 o -2 1 1 3066.48 2657.25 22.73 o -1 1 1 26765.03 30076.29 522.12 o 0 1 1 9536.54 9692.58 82.18 o 1 1 1 21320.95 22612.72 209.68 o 2 1 1 1742.18 1709.66 37.56 o 3 1 1 10511.94 10085.67 92.96 o 4 1 1 2981.06 3739.59 42.48 o 5 1 1 4249.72 4083.04 48.74 o 6 1 1 3889.58 3858.25 50.70 o 7 1 1 8444.81 8718.51 250.47 o 8 1 1 2133.08 1960.65 73.16 o 9 1 1 132.33 98.50 27.11 o 10 1 1 87.33 57.22 15.96 o 11 1 1 890.74 863.93 44.34 o 12 1 1 525.88 463.46 45.65 o 13 1 1 317.26 372.65 41.14 o 14 1 1 87.35 55.83 21.44 o 15 1 1 404.14 318.63 34.83 o 16 1 1 1028.43 1064.47 51.90 o 17 1 1 66.36 48.70 24.38 o -17 2 1 67.08 109.55 28.84 o -16 2 1 663.37 580.40 41.89 o -15 2 1 98.63 101.05 24.39 o -14 2 1 443.11 467.74 30.12 o -13 2 1 127.41 133.34 36.79 o -12 2 1 2290.74 2477.33 54.71 o -11 2 1 909.02 960.99 33.07 o -10 2 1 128.42 111.68 25.42 o -9 2 1 3469.00 3332.50 48.59 o -8 2 1 592.46 591.36 16.49 o -7 2 1 1035.64 802.85 17.65 o -6 2 1 547.83 353.53 11.58 o -5 2 1 160.69 233.02 10.07 o -4 2 1 16.54 15.52 3.90 o -3 2 1 77.55 69.66 7.87 o -2 2 1 3815.23 4079.19 49.13 o -1 2 1 5.30 5.21 8.43 o 0 2 1 33315.71 37176.59 1003.64 o 1 2 1 14588.84 15045.01 157.03 o 2 2 1 15718.00 15244.65 92.51 o 3 2 1 9053.33 10994.81 70.10 o 4 2 1 2472.99 2430.43 25.71 o 5 2 1 9661.49 10900.56 75.31 o 6 2 1 4707.46 4358.78 42.13 o 7 2 1 8943.97 8557.79 69.24 o 8 2 1 8.76 10.94 8.09 o 9 2 1 564.43 628.31 34.87 o 10 2 1 1766.35 1848.18 52.89 o 11 2 1 60.38 45.60 15.65 o 12 2 1 981.83 1086.39 45.06 o 13 2 1 5.84 -9.44 15.32 o 14 2 1 8.22 6.47 16.56 o 15 2 1 402.27 424.21 39.84 o 16 2 1 1.36 -16.90 16.90 o 17 2 1 304.02 415.77 42.35 o -17 3 1 435.78 484.87 45.62 o -16 3 1 1.12 -10.61 18.42 o -15 3 1 352.42 363.28 34.00 o -14 3 1 0.48 -13.09 13.09 o -13 3 1 1920.97 1922.07 53.08 o -12 3 1 455.70 456.77 31.57 o -11 3 1 258.78 275.89 22.54 o -10 3 1 196.90 213.98 18.80 o -9 3 1 83.21 80.24 11.15 o -8 3 1 554.81 462.60 17.36 o -7 3 1 914.28 929.15 22.16 o -6 3 1 17.41 3.84 5.79 o -5 3 1 1282.94 1213.03 22.05 o -4 3 1 800.61 975.85 18.49 o -3 3 1 2794.65 2549.08 28.83 o -2 3 1 22757.76 22777.57 189.96 o -1 3 1 961.22 780.42 13.43 o 0 3 1 16458.87 17392.15 225.68 o 1 3 1 1856.34 2167.22 39.84 o 2 3 1 7314.47 7781.97 143.35 o 3 3 1 1281.77 1071.62 14.41 o 4 3 1 2.62 5.14 4.33 o 5 3 1 738.76 880.22 15.72 o 6 3 1 6231.04 7075.61 57.58 o 7 3 1 166.59 103.90 12.18 o 8 3 1 1718.22 1697.85 26.70 o 9 3 1 1697.34 1745.46 40.67 o 10 3 1 27.62 27.25 12.19 o 11 3 1 745.71 758.62 37.74 o 12 3 1 15.38 5.26 14.74 o 13 3 1 146.01 135.57 31.05 o 14 3 1 163.14 155.92 53.43 o 15 3 1 65.92 12.00 19.06 o 16 3 1 14.65 25.65 22.88 o -16 4 1 26.70 26.15 23.53 o -15 4 1 83.37 52.66 18.25 o -14 4 1 23.45 -2.05 15.12 o -13 4 1 100.16 96.61 18.40 o -12 4 1 39.97 16.54 14.54 o -11 4 1 427.23 422.65 26.31 o -10 4 1 181.02 211.52 22.20 o -9 4 1 127.04 103.70 13.01 o -8 4 1 964.48 894.05 24.26 o -7 4 1 53.24 22.42 7.21 o -6 4 1 86.45 89.86 10.27 o -5 4 1 58.41 41.42 7.22 o -4 4 1 2382.05 2441.26 27.76 o -3 4 1 1421.59 1676.72 50.68 o -2 4 1 255.53 260.14 10.64 o -1 4 1 2842.36 3054.07 31.58 o 0 4 1 1968.79 2051.87 22.81 o 1 4 1 123.71 103.61 10.64 o 2 4 1 10391.39 11331.03 125.79 o 3 4 1 29.57 57.42 5.56 o 4 4 1 1032.12 967.64 15.60 o 5 4 1 1874.57 2050.25 35.12 o 6 4 1 1543.71 1749.84 23.98 o 7 4 1 51.36 36.96 6.30 o 8 4 1 152.81 198.53 32.98 o 9 4 1 797.80 760.44 28.61 o 10 4 1 86.08 61.06 13.91 o 11 4 1 1.70 -12.75 13.92 o 12 4 1 33.07 15.89 16.22 o 13 4 1 332.99 304.51 33.80 o 14 4 1 35.13 21.16 20.87 o 15 4 1 184.06 151.85 28.65 o 16 4 1 49.03 35.88 36.85 o -16 5 1 1.89 -14.99 16.75 o -15 5 1 406.53 357.46 31.67 o -14 5 1 253.65 286.67 27.89 o -13 5 1 1067.85 1227.78 43.04 o -12 5 1 813.15 767.80 33.59 o -11 5 1 259.13 245.85 23.59 o -10 5 1 503.86 503.57 26.63 o -9 5 1 67.13 79.19 15.54 o -8 5 1 1607.82 1423.26 31.36 o -7 5 1 4.84 -6.31 6.31 o -6 5 1 1514.30 1710.17 30.90 o -5 5 1 2076.88 1902.24 27.27 o -4 5 1 274.11 248.34 10.79 o -3 5 1 3482.63 3303.95 38.67 o -2 5 1 87.27 34.80 6.32 o -1 5 1 1284.45 1412.74 22.26 o 0 5 1 805.57 702.02 48.91 o 1 5 1 12305.00 12831.75 87.03 o 2 5 1 7243.49 7384.94 59.81 o 3 5 1 6486.06 6431.46 55.40 o 4 5 1 210.41 251.43 11.95 o 5 5 1 7.88 29.28 5.47 o 6 5 1 5306.60 4966.06 59.81 o 7 5 1 258.59 271.94 19.05 o 8 5 1 1751.57 1685.36 40.25 o 9 5 1 652.27 631.72 26.90 o 10 5 1 199.93 222.88 21.62 o 11 5 1 1663.89 1779.24 55.76 o 12 5 1 8.03 -13.72 15.36 o 13 5 1 914.87 841.06 45.59 o 14 5 1 442.18 434.17 41.50 o 15 5 1 2.36 -18.49 18.78 o 16 5 1 208.21 224.90 49.09 o -15 6 1 115.73 92.15 22.29 o -14 6 1 597.32 573.52 34.41 o -13 6 1 568.38 598.30 32.38 o -12 6 1 174.49 194.26 22.76 o -11 6 1 246.42 187.58 21.23 o -10 6 1 104.16 82.01 17.21 o -9 6 1 513.57 426.09 22.14 o -8 6 1 0.95 -7.50 7.50 o -7 6 1 2208.73 2214.59 39.16 o -6 6 1 291.49 287.61 18.22 o -5 6 1 258.03 275.13 12.88 o -4 6 1 4476.09 4466.56 51.04 o -3 6 1 2934.72 3152.14 44.15 o -2 6 1 5898.23 5943.22 56.25 o -1 6 1 134.68 261.63 14.68 o 0 6 1 1846.01 2225.78 24.13 o 1 6 1 5654.81 5448.63 50.65 o 2 6 1 3139.64 2969.24 36.45 o 3 6 1 2781.39 2843.81 36.90 o 4 6 1 694.47 678.35 15.86 o 5 6 1 3272.44 3521.68 36.95 o 6 6 1 76.68 56.27 11.48 o 7 6 1 496.44 491.69 22.57 o 8 6 1 381.26 358.10 23.64 o 9 6 1 139.69 167.74 18.30 o 10 6 1 408.76 455.02 28.28 o 11 6 1 24.74 35.84 14.95 o 12 6 1 599.00 668.73 40.77 o 13 6 1 31.75 27.26 20.67 o 14 6 1 452.71 417.79 50.22 o 15 6 1 47.72 50.59 24.71 o -15 7 1 0.38 -24.13 24.40 o -14 7 1 21.32 -0.94 16.91 o -13 7 1 5.55 2.05 16.41 o -12 7 1 6.95 -11.16 13.62 o -11 7 1 0.72 -12.91 12.91 o -10 7 1 758.29 726.22 45.19 o -9 7 1 633.05 642.77 25.10 o -8 7 1 0.62 -8.30 8.30 o -7 7 1 0.28 -7.91 7.91 o -6 7 1 113.78 116.33 11.31 o -5 7 1 470.40 489.90 16.52 o -4 7 1 42.19 40.10 9.02 o -3 7 1 1395.28 1450.48 28.43 o -2 7 1 202.02 202.46 16.69 o -1 7 1 1389.96 1473.99 26.75 o 0 7 1 11.09 -2.20 4.50 o 1 7 1 38.97 20.67 5.53 o 2 7 1 1914.36 1954.54 30.92 o 3 7 1 699.87 707.59 19.45 o 4 7 1 426.91 424.58 14.05 o 5 7 1 82.42 79.98 10.73 o 6 7 1 1.14 -7.14 7.14 o 7 7 1 196.82 170.37 23.78 o 8 7 1 33.86 6.94 10.67 o 9 7 1 278.19 236.04 21.67 o 10 7 1 12.74 -0.68 12.02 o 11 7 1 59.28 76.19 17.57 o 12 7 1 75.26 57.26 21.99 o 13 7 1 14.74 -1.64 18.87 o 14 7 1 29.08 12.89 20.61 o 15 7 1 111.62 56.52 27.11 o -14 8 1 313.69 383.40 34.23 o -13 8 1 0.26 -14.85 16.48 o -12 8 1 293.15 354.44 31.08 o -11 8 1 164.01 135.49 22.37 o -10 8 1 240.52 213.71 35.70 o -9 8 1 33.50 22.24 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