#------------------------------------------------------------------------------ #$Date: 2012-02-14 12:59:18 +0200 (Tue, 14 Feb 2012) $ #$Revision: 34292 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/31/2233117.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_2233117_Fobs loop_ _publ_author_name 'Wang, Ning' _publ_section_title ; Bis[2-(1-iminoethyl)phenolato-\k^2^N,O]nickel(II) ; _journal_coeditor_code CV5207 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m11 _journal_volume 68 _journal_year 2012 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 101.006 _cell_angle_beta 93.049 _cell_angle_gamma 109.777 _cell_length_a 9.1084 _cell_length_b 11.3612 _cell_length_c 11.8249 _exptl_crystal_F_000 510.00 _reflns_d_resolution_high 0.8207 _[local]_cod_data_source_file cv5207Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' P-1 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 220.32 _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 1 0 0 7762.01 7552.11 58.57 o 2 0 0 0.49 3.65 38.21 o 3 0 0 1710.78 1735.26 37.66 o 4 0 0 342.02 353.56 36.82 o 5 0 0 21.44 68.81 26.22 o 6 0 0 395.07 401.36 33.33 o 7 0 0 904.41 877.86 47.33 o 8 0 0 171.66 146.75 32.13 o 9 0 0 27.83 82.20 36.26 o 10 0 0 47.82 148.39 51.88 o -10 1 0 144.59 147.54 47.70 o -9 1 0 75.74 67.09 30.08 o -8 1 0 1.46 21.58 25.47 o -7 1 0 341.50 301.99 30.77 o -6 1 0 563.31 583.09 41.90 o -5 1 0 263.92 325.22 36.82 o -4 1 0 1866.24 1722.63 56.34 o -3 1 0 1229.03 1194.90 41.84 o -2 1 0 103.71 137.79 21.20 o -1 1 0 532.65 659.93 20.08 o 1 1 0 4412.34 4727.74 48.53 o 2 1 0 1769.47 1853.16 42.95 o 3 1 0 784.19 708.46 33.47 o 4 1 0 1726.27 1635.04 54.67 o 5 1 0 706.47 731.92 34.94 o 6 1 0 2.28 19.52 19.28 o 7 1 0 38.38 62.51 26.22 o 8 1 0 39.86 44.58 27.71 o 9 1 0 6.88 6.69 35.70 o 10 1 0 79.87 103.20 50.21 o -10 2 0 10.57 23.52 37.93 o -9 2 0 56.29 74.63 27.66 o -8 2 0 209.72 176.82 29.30 o -7 2 0 1402.46 1425.94 107.39 o -6 2 0 2177.39 2062.35 79.21 o -5 2 0 94.80 50.21 29.01 o -4 2 0 26.67 42.95 22.87 o -3 2 0 1.28 20.08 18.97 o -2 2 0 8.16 0.56 20.08 o -1 2 0 662.78 720.06 22.03 o 0 2 0 2966.02 2976.09 33.41 o 1 2 0 19753.44 19505.67 177.67 o 2 2 0 3965.49 3935.04 60.25 o 3 2 0 16.56 21.67 11.81 o 4 2 0 1770.40 1881.56 52.44 o 5 2 0 217.23 234.48 25.33 o 6 2 0 43.24 54.15 25.66 o 7 2 0 82.11 46.33 27.08 o 8 2 0 550.33 658.82 71.96 o 9 2 0 113.04 135.00 50.76 o -10 3 0 35.27 67.07 29.89 o -9 3 0 750.49 813.30 72.98 o -8 3 0 106.72 132.92 48.25 o -7 3 0 73.10 116.59 42.40 o -6 3 0 0.71 -24.55 29.01 o -5 3 0 3.04 35.14 27.33 o -4 3 0 983.02 970.65 50.21 o -3 3 0 4302.78 5091.45 89.26 o -2 3 0 7032.93 7322.20 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o -1 11 0 75.79 3.90 61.36 o 0 11 0 394.12 568.44 87.58 o 1 11 0 336.37 379.33 75.87 o 2 11 0 20.41 -8.37 52.44 o -8 12 0 26.87 111.57 44.63 o -7 12 0 3.32 55.78 34.03 o -6 12 0 52.36 23.24 58.02 o -5 12 0 10.00 34.86 31.43 o -4 12 0 161.57 136.66 59.41 o -3 12 0 206.23 205.24 37.95 o -2 12 0 21.09 -62.48 58.02 o -1 12 0 14.87 -85.35 56.90 o 0 12 0 12.01 -34.59 50.21 o 1 12 0 86.01 38.49 63.04 o -6 13 0 437.14 473.27 130.26 o -5 13 0 273.30 240.91 112.41 o -4 13 0 6.81 -40.72 71.96 o -3 13 0 2.59 -98.74 65.83 o -2 13 0 6.58 -101.53 71.96 o -1 13 0 7.37 -34.59 75.87 o 1 -13 1 8.77 -21.20 68.06 o 2 -13 1 11.26 35.70 76.42 o 3 -13 1 99.58 73.29 33.84 o 4 -13 1 346.08 228.27 47.70 o 5 -13 1 264.42 247.82 44.14 o 6 -13 1 31.26 10.78 108.78 o -1 -12 1 10.33 -64.15 53.55 o 0 -12 1 138.95 54.67 68.61 o 1 -12 1 94.26 111.01 73.08 o 2 -12 1 35.84 5.82 26.97 o 3 -12 1 9.52 16.92 26.93 o 4 -12 1 0.19 -36.42 56.62 o 5 -12 1 11.26 44.09 29.73 o 6 -12 1 23.70 -10.83 31.17 o 7 -12 1 150.37 209.75 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