#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/58/2205817.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_2205817_Fobs loop_ _publ_author_name 'Ar\?ic\?i, Cengiz' 'Y\"uzer, Devrim' 'Atakol, Orhan' 'Fuess, Hartmut' 'Svoboda, Ingrid' _publ_section_title ; A linear homotrinuclear nickel(II) complex with a reduced ONNO-type Schiff base ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m919 _journal_page_last m921 _journal_volume 61 _journal_year 2005 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 96.500 _cell_angle_beta 107.030 _cell_angle_gamma 101.690 _cell_length_a 11.5860 _cell_length_b 11.8200 _cell_length_c 12.6520 _exptl_crystal_F_000 642.00 _reflns_d_resolution_high 0.7367 _[local]_cod_data_source_file tk6216Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ata26 in P -1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 141.39 _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' 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 9332.51 8598.98 31.52 o 3 0 0 22.37 18.83 8.67 o 4 0 0 22.64 28.59 13.70 o 5 0 0 909.03 652.09 314.20 o 6 0 0 4.76 10.18 7.52 o 7 0 0 138.90 158.03 17.88 o 8 0 0 1050.63 1092.71 28.81 o 9 0 0 607.49 575.48 40.15 o 10 0 0 18.62 21.65 14.49 o 11 0 0 0.25 14.16 12.39 o 12 0 0 50.26 55.10 18.26 o 13 0 0 110.43 106.83 33.84 o 14 0 0 12.92 19.64 29.50 o -13 1 0 27.15 39.44 27.55 o -12 1 0 4.70 15.60 20.17 o -11 1 0 0.41 15.34 11.25 o -10 1 0 306.70 292.85 21.71 o -9 1 0 835.04 819.37 33.29 o -8 1 0 0.83 7.86 7.63 o -7 1 0 467.14 479.59 17.79 o -6 1 0 962.08 903.66 21.37 o -5 1 0 816.69 806.59 14.43 o 1 1 0 4308.84 4046.04 20.64 o 2 1 0 16.76 13.21 8.28 o 3 1 0 4063.47 3647.74 54.02 o 4 1 0 94.98 55.96 14.47 o 5 1 0 258.35 313.41 23.61 o 6 1 0 416.45 445.00 32.35 o 7 1 0 1252.06 1273.31 31.40 o 8 1 0 888.24 820.63 32.55 o 9 1 0 55.97 53.55 19.22 o 10 1 0 23.12 27.07 15.79 o 11 1 0 5.36 15.53 15.25 o 12 1 0 107.29 106.06 25.74 o 13 1 0 2.94 9.26 17.87 o 14 1 0 5.11 41.36 37.59 o -12 2 0 9.87 23.64 20.64 o -11 2 0 341.61 333.50 33.07 o -10 2 0 256.56 283.89 20.35 o -9 2 0 52.44 54.97 12.81 o -8 2 0 48.83 57.70 12.01 o -7 2 0 388.03 455.35 14.67 o -6 2 0 1622.68 1696.69 15.04 o -5 2 0 0.87 9.15 4.10 o -4 2 0 4487.60 4388.62 24.13 o -3 2 0 147.25 130.56 18.49 o -2 2 0 19992.38 18856.23 58.06 o -1 2 0 9.81 7.67 4.44 o 0 2 0 361.78 332.02 11.92 o 1 2 0 3059.17 3107.67 39.86 o 2 2 0 572.46 596.55 17.75 o 3 2 0 593.39 660.13 19.76 o 4 2 0 352.01 317.28 16.51 o 6 2 0 1160.47 1133.35 31.80 o 7 2 0 2157.25 2150.62 44.27 o 8 2 0 12.62 20.74 16.31 o 9 2 0 342.28 355.79 30.83 o 10 2 0 0.32 12.96 14.58 o 11 2 0 210.90 214.35 31.35 o 12 2 0 5.43 8.25 16.81 o 13 2 0 0.68 21.75 24.96 o -11 3 0 757.99 757.14 34.77 o -10 3 0 47.84 60.86 18.35 o -9 3 0 258.38 239.83 20.33 o -8 3 0 586.11 604.29 24.75 o -7 3 0 2348.38 2223.23 35.50 o -6 3 0 70.99 76.81 9.92 o -5 3 0 3216.81 3194.21 32.51 o -4 3 0 364.82 388.40 16.60 o -3 3 0 6834.22 7353.92 51.13 o -2 3 0 4759.33 4413.83 41.53 o -1 3 0 4.91 16.05 9.72 o 0 3 0 1041.77 991.61 27.31 o 1 3 0 597.98 633.42 33.58 o 2 3 0 3092.32 2801.94 128.11 o 3 3 0 169.27 122.13 16.13 o 4 3 0 22.59 23.26 15.64 o 5 3 0 761.38 693.44 39.03 o 6 3 0 1192.04 1097.78 47.71 o 7 3 0 220.13 187.65 22.24 o 8 3 0 157.54 147.33 31.58 o 9 3 0 25.63 38.10 18.07 o 10 3 0 404.53 480.78 38.68 o 11 3 0 10.79 27.63 20.15 o 12 3 0 7.21 20.01 21.52 o 13 3 0 6.88 23.92 26.19 o -11 4 0 44.75 59.53 19.74 o -10 4 0 53.37 57.50 18.13 o -9 4 0 374.57 327.98 26.32 o -8 4 0 1779.46 1866.06 39.25 o -7 4 0 81.43 52.01 14.18 o -6 4 0 360.64 315.21 22.13 o -5 4 0 160.46 178.59 17.29 o -4 4 0 7716.29 7551.03 64.68 o -3 4 0 2784.17 2814.82 63.75 o -2 4 0 307.68 236.55 17.66 o -1 4 0 16.19 11.50 8.97 o 0 4 0 1877.74 1898.94 63.87 o 1 4 0 2374.48 2039.91 119.48 o 2 4 0 276.66 266.69 40.85 o 4 4 0 553.86 529.73 28.13 o 5 4 0 1620.91 1582.78 64.02 o 6 4 0 719.80 744.42 38.05 o 7 4 0 9.78 10.75 12.21 o 8 4 0 39.61 19.50 14.47 o 9 4 0 355.30 326.69 34.04 o 10 4 0 45.18 56.02 23.45 o 11 4 0 10.59 25.82 21.22 o 12 4 0 0.14 19.10 24.08 o -11 5 0 12.80 20.74 16.73 o -10 5 0 37.14 57.75 20.55 o -9 5 0 962.54 1034.54 38.83 o -8 5 0 43.77 42.60 20.28 o -7 5 0 0.82 5.73 13.08 o -6 5 0 0.02 13.09 14.93 o -5 5 0 1249.36 1246.47 40.53 o -4 5 0 3408.90 3269.45 38.30 o -3 5 0 503.39 436.35 16.85 o -2 5 0 29.86 56.90 14.68 o -1 5 0 26.21 16.27 12.82 o 0 5 0 4488.83 4350.67 240.94 o 1 5 0 331.39 360.38 35.56 o 2 5 0 1245.07 1124.68 92.85 o 3 5 0 36.71 26.59 13.93 o 4 5 0 1279.93 1276.59 71.27 o 5 5 0 248.85 240.13 29.93 o 6 5 0 4.59 11.16 15.03 o 7 5 0 27.74 13.53 14.68 o 8 5 0 213.13 186.55 31.53 o 9 5 0 47.91 50.29 23.46 o 10 5 0 0.03 14.61 18.92 o 11 5 0 4.49 15.57 26.45 o -11 6 0 9.96 19.31 19.55 o -10 6 0 303.47 274.15 27.55 o -9 6 0 209.54 219.23 26.46 o -8 6 0 2.09 4.59 13.40 o -7 6 0 0.90 6.35 13.04 o -6 6 0 769.26 902.93 46.09 o -5 6 0 836.91 666.59 40.25 o -4 6 0 1.46 4.71 7.37 o -3 6 0 791.23 743.66 23.00 o -1 6 0 2207.48 2143.45 72.85 o 0 6 0 726.25 669.58 40.17 o 1 6 0 25.82 19.17 21.55 o 2 6 0 10.90 17.49 15.05 o 3 6 0 1318.20 1308.29 71.84 o 4 6 0 61.53 56.72 20.14 o 5 6 0 153.75 138.83 27.15 o 6 6 0 14.81 10.30 16.36 o 7 6 0 292.81 299.49 37.43 o 8 6 0 159.69 134.37 33.53 o 9 6 0 22.18 25.82 23.66 o 10 6 0 9.02 25.77 27.39 o 11 6 0 82.12 68.90 55.06 o -12 7 0 9.27 28.60 27.17 o -11 7 0 305.29 291.40 40.65 o -10 7 0 160.56 187.64 36.74 o -9 7 0 1.97 23.49 22.41 o -8 7 0 5.67 12.49 14.38 o -7 7 0 245.90 311.94 35.58 o -6 7 0 170.71 183.16 35.22 o -5 7 0 8.29 8.72 14.50 o -4 7 0 136.15 146.39 30.21 o -3 7 0 96.14 82.95 19.28 o -2 7 0 2654.41 2524.50 51.65 o -1 7 0 1286.09 997.71 108.68 o 0 7 0 0.87 10.76 13.12 o 1 7 0 207.86 171.37 27.31 o 2 7 0 328.44 403.68 33.03 o 3 7 0 120.60 79.29 20.07 o 4 7 0 7.00 11.98 15.75 o 5 7 0 235.20 208.63 32.90 o 6 7 0 270.21 276.73 40.94 o 7 7 0 420.43 448.68 44.54 o 8 7 0 4.00 20.19 22.12 o 9 7 0 50.52 36.74 27.72 o 10 7 0 10.14 23.04 30.98 o -12 8 0 46.72 36.13 27.05 o -11 8 0 226.10 228.90 38.16 o -10 8 0 42.81 44.44 26.57 o -9 8 0 15.09 13.71 23.27 o -8 8 0 258.51 271.26 40.14 o -7 8 0 23.42 20.54 22.21 o -6 8 0 20.16 10.85 17.79 o -5 8 0 52.63 30.24 28.76 o -4 8 0 192.22 131.88 38.00 o -3 8 0 1774.13 1714.63 75.66 o -2 8 0 772.01 626.93 37.52 o -1 8 0 13.17 3.82 13.04 o 0 8 0 6.26 11.10 11.95 o 1 8 0 228.54 216.45 27.91 o 2 8 0 366.70 372.39 30.39 o 3 8 0 264.88 258.44 35.52 o 4 8 0 146.92 131.09 28.73 o 5 8 0 220.25 218.62 40.55 o 6 8 0 548.50 668.97 57.06 o 7 8 0 18.82 19.36 23.62 o 8 8 0 18.63 21.10 23.75 o 9 8 0 2.50 18.59 23.58 o -12 9 0 20.51 36.22 27.05 o -11 9 0 16.10 23.53 24.69 o -10 9 0 0.07 10.03 19.47 o -9 9 0 67.56 95.42 40.07 o -8 9 0 464.77 559.51 52.13 o -7 9 0 63.23 29.09 25.91 o -6 9 0 70.84 46.91 28.46 o -5 9 0 45.45 38.06 29.82 o -4 9 0 600.84 580.12 62.74 o -3 9 0 997.13 942.25 65.91 o -2 9 0 301.05 256.22 48.41 o -1 9 0 24.05 28.92 19.75 o 0 9 0 182.88 151.29 24.78 o 1 9 0 143.26 169.68 27.98 o 2 9 0 190.34 173.61 26.44 o 3 9 0 49.68 56.97 25.78 o 4 9 0 116.01 106.95 30.79 o 5 9 0 543.96 714.47 58.10 o 6 9 0 40.10 58.05 28.88 o 7 9 0 34.00 28.28 23.87 o 8 9 0 7.32 14.99 29.16 o -13 10 0 16.44 50.70 41.03 o -12 10 0 7.25 24.15 37.82 o -11 10 0 0.40 21.87 33.17 o -10 10 0 15.53 27.51 30.00 o -9 10 0 124.64 176.73 49.59 o -8 10 0 120.74 141.68 45.68 o -7 10 0 24.74 18.34 29.43 o -6 10 0 32.90 24.49 25.11 o -5 10 0 159.64 109.68 46.87 o -4 10 0 272.39 216.91 49.28 o -3 10 0 2.36 5.12 24.16 o -2 10 0 74.52 70.97 39.05 o -1 10 0 105.61 115.03 49.69 o 0 10 0 227.62 212.27 39.30 o 1 10 0 5.11 12.37 13.34 o 2 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69.37 72.02 56.02 o 3 12 0 40.04 35.30 42.55 o 4 12 0 0.11 18.61 41.64 o 5 12 0 2.07 26.82 50.38 o -8 13 0 41.59 36.16 40.86 o -7 13 0 62.43 41.18 43.04 o -6 13 0 0.15 29.65 39.47 o -5 13 0 25.66 59.77 58.42 o -4 13 0 24.78 26.24 23.25 o -3 13 0 111.34 111.11 51.07 o -2 13 0 21.21 8.68 33.57 o -1 13 0 0.21 16.78 44.66 o 0 13 0 7.28 25.95 50.00 o -3 14 0 43.23 45.32 58.40 o -2 14 0 0.51 23.66 45.94 o -1 14 0 3.12 20.07 40.60 o 0 14 0 20.41 17.79 58.50 o 0 -14 1 8.61 15.56 40.17 o 1 -14 1 0.13 23.63 55.39 o 2 -14 1 24.09 13.58 47.57 o 3 -14 1 80.71 121.55 66.03 o 4 -14 1 8.47 45.28 49.87 o 0 -13 1 6.92 26.72 46.00 o 1 -13 1 10.61 24.48 46.00 o 2 -13 1 128.54 181.86 72.23 o 3 -13 1 75.93 65.81 40.78 o 4 -13 1 0.11 14.20 33.97 o 5 -13 1 0.63 14.62 36.01 o 6 -13 1 30.18 33.16 37.03 o 7 -13 1 60.71 32.88 38.52 o -5 -12 1 2.53 22.65 31.95 o -4 -12 1 24.41 27.00 32.87 o -3 -12 1 32.44 43.44 51.47 o -2 -12 1 17.67 41.62 46.78 o -1 -12 1 15.41 41.32 36.95 o 0 -12 1 2.81 19.34 31.94 o 1 -12 1 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20.54 o -8 -8 1 0.10 10.96 19.18 o -7 -8 1 222.33 257.22 39.85 o -6 -8 1 493.29 589.79 47.49 o -5 -8 1 63.00 26.33 32.52 o -4 -8 1 15.75 29.06 30.24 o -3 -8 1 163.84 140.63 34.69 o -2 -8 1 314.52 367.46 37.40 o -1 -8 1 247.21 226.67 37.93 o 0 -8 1 2.13 14.12 17.01 o 1 -8 1 134.21 80.74 43.42 o 2 -8 1 2063.28 2163.36 55.42 o 3 -8 1 1172.38 1180.56 72.32 o 4 -8 1 240.08 286.02 48.84 o 5 -8 1 117.87 138.49 34.82 o 6 -8 1 175.73 174.28 38.16 o 7 -8 1 366.19 449.61 45.16 o 8 -8 1 17.09 14.35 21.59 o 9 -8 1 6.98 20.36 21.90 o 10 -8 1 112.99 138.82 36.50 o 11 -8 1 77.04 148.53 41.84 o 12 -8 1 7.52 18.01 27.17 o -10 -7 1 35.82 29.04 28.13 o -9 -7 1 3.29 19.37 20.12 o -8 -7 1 350.72 349.14 53.24 o -7 -7 1 278.88 298.79 41.67 o -6 -7 1 84.49 54.70 31.96 o -5 -7 1 140.64 146.93 48.24 o -4 -7 1 69.22 96.75 41.00 o -3 -7 1 318.96 319.73 33.16 o -2 -7 1 197.26 146.77 38.68 o -1 -7 1 2.70 1.57 10.27 o 0 -7 1 210.87 191.87 25.66 o 1 -7 1 3761.46 3909.19 97.43 o 2 -7 1 595.44 561.04 30.93 o 3 -7 1 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