#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2204296.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_2204296_Fobs loop_ _publ_author_name 'Sun, Yu-Xi' 'You, Zhong-Lu' 'Zhu, Hai-Liang' _publ_section_title ; N,N'-Bis(4-nitrobenzylidene)ethane-1,2-diamine ; _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1707 _journal_page_last o1708 _journal_volume 60 _journal_year 2004 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 97.494 _cell_angle_gamma 90.000 _cell_length_a 9.1558 _cell_length_b 7.2328 _cell_length_c 11.5161 _exptl_crystal_F_000 340.00 _reflns_d_resolution_high 0.7830 _[local]_cod_data_source_file ci6439Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Z68 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 95.24 _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+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -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 46.19 45.47 1.41 o 4 0 0 321.28 342.33 11.40 o 6 0 0 0.85 1.36 0.61 o 8 0 0 12.81 14.29 3.03 o 10 0 0 155.61 133.79 10.33 o 1 1 0 2738.81 2571.59 54.99 o 2 1 0 9070.92 8363.74 178.97 o 3 1 0 741.36 743.45 15.71 o 4 1 0 268.05 259.16 5.40 o 5 1 0 30.28 32.40 1.35 o 6 1 0 106.39 102.17 3.01 o 7 1 0 3.16 3.85 1.15 o 8 1 0 176.60 185.09 8.55 o 9 1 0 71.98 71.49 6.53 o 10 1 0 22.26 23.69 3.11 o 11 1 0 0.05 1.36 1.00 o 0 2 0 852.81 795.69 133.30 o 1 2 0 8751.48 8631.36 290.86 o 2 2 0 2945.63 3003.66 63.84 o 3 2 0 0.49 0.24 0.22 o 4 2 0 2.58 2.34 0.41 o 5 2 0 13.71 13.33 1.01 o 6 2 0 96.59 98.31 3.03 o 7 2 0 0.04 -0.24 1.10 o 8 2 0 4.50 6.00 1.53 o 9 2 0 29.20 24.08 2.98 o 10 2 0 0.05 1.19 1.16 o 11 2 0 27.12 26.94 3.45 o 1 3 0 121.50 130.86 5.41 o 2 3 0 37.28 42.44 1.85 o 3 3 0 783.07 773.30 17.07 o 4 3 0 45.25 45.05 1.59 o 5 3 0 0.45 0.47 0.38 o 6 3 0 5.84 6.16 1.00 o 7 3 0 0.04 0.57 0.55 o 8 3 0 1.07 2.27 1.09 o 9 3 0 0.08 1.18 1.52 o 10 3 0 74.76 86.14 7.95 o 0 4 0 28.65 -80.20 66.77 o 1 4 0 125.89 -29.63 71.09 o 2 4 0 215.87 234.95 9.39 o 3 4 0 66.73 64.78 2.37 o 4 4 0 1.00 0.80 0.53 o 5 4 0 154.09 162.32 5.59 o 6 4 0 0.20 0.38 0.56 o 7 4 0 0.01 0.40 0.59 o 8 4 0 5.30 6.58 1.70 o 9 4 0 0.09 1.01 1.05 o 10 4 0 2.24 2.74 1.43 o 1 5 0 35.70 80.63 124.93 o 2 5 0 4.38 3.91 1.11 o 3 5 0 16.04 14.52 1.98 o 4 5 0 81.06 78.60 5.47 o 5 5 0 12.40 14.45 2.21 o 6 5 0 0.53 2.27 1.14 o 7 5 0 1.70 2.37 0.91 o 8 5 0 14.94 15.17 2.53 o 9 5 0 10.58 12.47 2.40 o 0 6 0 122.52 123.64 8.43 o 1 6 0 20.84 -48.46 118.59 o 2 6 0 0.00 1.27 0.92 o 3 6 0 1.51 2.24 1.06 o 4 6 0 9.61 12.87 2.18 o 5 6 0 0.01 0.30 0.98 o 6 6 0 4.72 8.52 1.87 o 7 6 0 4.73 7.10 1.39 o 8 6 0 0.01 1.78 1.35 o 1 7 0 19.36 17.22 2.25 o 2 7 0 2.83 1.44 1.63 o 3 7 0 1.42 0.16 39.72 o 4 7 0 2.38 2.99 1.25 o 5 7 0 6.51 5.43 1.67 o 6 7 0 8.27 10.01 2.24 o 7 7 0 6.30 9.31 1.65 o 0 8 0 6.84 5.18 2.03 o 1 8 0 7.12 7.18 1.93 o 2 8 0 12.63 50.91 194.19 o 3 8 0 4.57 156.88 234.37 o 4 8 0 0.47 -0.67 48.61 o 5 8 0 0.01 0.90 1.91 o 1 9 0 3.66 2.64 1.26 o 2 9 0 1.26 1.39 1.11 o -11 0 1 14.26 21.22 4.32 o -9 0 1 4.95 3.38 1.74 o -7 0 1 87.82 87.56 6.72 o -5 0 1 22.45 19.72 1.01 o -3 0 1 18.72 23.05 0.92 o -1 0 1 849.91 859.46 41.28 o 1 0 1 157.14 148.17 4.97 o 3 0 1 465.52 459.03 19.93 o 5 0 1 0.01 0.73 0.52 o 7 0 1 672.42 660.71 34.31 o 9 0 1 10.98 10.08 2.99 o 11 0 1 36.92 35.09 5.49 o -11 1 1 2.99 4.18 1.59 o -10 1 1 0.31 0.13 1.09 o -9 1 1 3.33 3.89 1.32 o -8 1 1 0.07 0.18 0.69 o -7 1 1 0.77 0.19 0.66 o -6 1 1 0.01 0.11 0.35 o -5 1 1 27.69 23.91 0.88 o -4 1 1 1.09 0.89 0.34 o -3 1 1 153.88 144.00 3.87 o -2 1 1 5358.60 5298.69 108.02 o -1 1 1 561.12 574.45 12.71 o 0 1 1 178.29 224.30 74.11 o 1 1 1 1934.56 1929.53 50.53 o 2 1 1 576.22 566.04 12.90 o 3 1 1 64.59 58.96 1.82 o 4 1 1 336.60 336.82 8.12 o 5 1 1 16.96 17.39 0.98 o 6 1 1 0.52 0.59 0.35 o 7 1 1 18.44 16.70 2.17 o 8 1 1 294.58 283.40 16.78 o 9 1 1 296.91 297.58 17.96 o 10 1 1 36.84 37.77 3.62 o 11 1 1 0.05 0.60 1.30 o -11 2 1 23.44 19.24 4.10 o -10 2 1 13.17 13.91 2.39 o -9 2 1 4.52 6.32 1.52 o -8 2 1 5.39 6.22 1.55 o -7 2 1 2.91 3.83 0.92 o -6 2 1 25.58 23.76 1.24 o -5 2 1 19.56 24.41 0.98 o -4 2 1 185.27 188.53 4.62 o -3 2 1 129.95 123.44 3.69 o -2 2 1 1236.67 1263.72 31.74 o -1 2 1 8400.28 8274.93 278.21 o 0 2 1 762.87 756.41 63.96 o 1 2 1 323.77 314.94 8.80 o 2 2 1 1359.68 1358.68 29.25 o 3 2 1 15.80 14.95 0.65 o 4 2 1 79.44 73.99 2.34 o 5 2 1 153.86 136.15 3.87 o 6 2 1 310.29 292.01 7.46 o 7 2 1 0.86 1.12 0.62 o 8 2 1 110.93 102.74 5.66 o 9 2 1 8.39 8.12 1.79 o 10 2 1 12.07 10.13 2.02 o 11 2 1 14.67 16.34 2.71 o -11 3 1 6.41 5.59 1.70 o -10 3 1 1.80 2.85 1.40 o -9 3 1 11.77 12.15 2.68 o -8 3 1 6.08 6.41 1.75 o -7 3 1 4.34 3.10 1.18 o -6 3 1 1.29 1.94 0.54 o -5 3 1 126.96 107.32 6.75 o -4 3 1 963.66 948.07 24.38 o -3 3 1 2746.50 2881.37 71.61 o -2 3 1 18.32 16.83 2.16 o -1 3 1 869.59 915.52 31.70 o 0 3 1 29.00 31.57 9.78 o 1 3 1 284.99 286.64 8.31 o 2 3 1 9.27 8.68 0.50 o 3 3 1 337.61 336.03 7.72 o 4 3 1 25.10 24.31 1.07 o 5 3 1 0.38 0.99 0.44 o 6 3 1 130.18 123.23 3.80 o 7 3 1 286.62 262.77 8.51 o 8 3 1 18.29 18.91 2.59 o 9 3 1 9.37 8.76 1.93 o 10 3 1 6.80 6.74 1.81 o -10 4 1 15.40 19.84 3.06 o -9 4 1 0.12 0.37 0.96 o -8 4 1 1.43 0.99 1.07 o -7 4 1 7.66 10.14 1.98 o -6 4 1 1.43 0.91 0.87 o -5 4 1 57.81 54.10 3.50 o -4 4 1 262.43 279.78 8.01 o -3 4 1 760.39 748.13 19.59 o -2 4 1 1166.60 1247.75 43.33 o -1 4 1 235.10 168.59 112.40 o 0 4 1 139.09 58.44 71.35 o 1 4 1 170.42 150.94 30.59 o 2 4 1 3.01 2.75 0.63 o 3 4 1 2.37 2.80 0.66 o 4 4 1 136.19 138.47 4.87 o 5 4 1 71.57 71.89 2.67 o 6 4 1 30.14 30.37 1.69 o 7 4 1 9.15 11.70 2.35 o 8 4 1 1.77 2.04 1.16 o 9 4 1 0.14 -0.07 0.94 o 10 4 1 0.41 1.92 1.29 o -9 5 1 0.81 1.57 1.29 o -8 5 1 1.19 0.40 1.06 o -7 5 1 0.04 0.06 1.39 o -6 5 1 35.66 34.62 3.02 o -5 5 1 249.61 242.16 17.22 o -4 5 1 133.38 130.99 12.09 o -3 5 1 23.55 25.06 2.39 o -2 5 1 398.90 440.73 16.69 o -1 5 1 97.25 -156.40 78.20 o 0 5 1 21.88 26.18 2.11 o 1 5 1 1.36 1.32 8.55 o 2 5 1 15.68 19.89 2.16 o 3 5 1 11.36 13.25 1.92 o 4 5 1 0.14 -0.16 0.48 o 5 5 1 16.29 15.53 1.67 o 6 5 1 52.36 45.99 2.67 o 7 5 1 1.11 1.31 0.82 o 8 5 1 11.44 10.25 2.16 o 9 5 1 17.75 17.63 2.87 o -8 6 1 0.12 0.53 1.16 o -7 6 1 14.08 11.59 2.26 o -6 6 1 4.35 4.27 1.58 o -5 6 1 8.75 8.50 1.96 o -4 6 1 127.89 123.90 6.50 o -3 6 1 5.41 5.25 1.49 o -2 6 1 0.26 1.63 8.84 o -1 6 1 21.74 -66.05 90.96 o 0 6 1 0.88 0.66 0.77 o 1 6 1 43.17 -22.58 115.52 o 2 6 1 2.40 1.38 28.59 o 3 6 1 43.16 46.20 3.41 o 4 6 1 21.70 24.99 2.86 o 5 6 1 0.60 1.09 1.02 o 6 6 1 0.04 -0.59 0.91 o 7 6 1 22.92 27.08 2.51 o 8 6 1 4.84 5.24 1.75 o -7 7 1 9.39 12.11 2.58 o -6 7 1 23.33 26.32 3.41 o -5 7 1 11.39 12.82 3.24 o -4 7 1 12.33 12.18 2.34 o -3 7 1 0.88 295.03 219.65 o -2 7 1 5.02 4.43 49.88 o -1 7 1 27.63 23.65 2.58 o 0 7 1 18.72 14.98 2.08 o 1 7 1 35.38 33.67 2.79 o 2 7 1 4.06 6.09 12.09 o 3 7 1 5.77 5.48 6.39 o 4 7 1 3.74 4.44 1.51 o 5 7 1 0.30 0.14 1.01 o 6 7 1 0.29 1.44 0.89 o 7 7 1 0.49 0.86 0.87 o -5 8 1 3.32 2.49 2.08 o -4 8 1 0.81 1.16 4.05 o -3 8 1 1.82 174.84 240.41 o -2 8 1 5.39 6.25 5.12 o -1 8 1 2.25 1.66 1.07 o 0 8 1 1.69 1.39 1.03 o 1 8 1 6.50 4.63 1.37 o 2 8 1 0.14 64.49 184.54 o 3 8 1 10.05 12.48 2.42 o 4 8 1 0.51 69.66 290.17 o 5 8 1 2.23 4.00 60.60 o -2 9 1 0.53 1.14 1.10 o -1 9 1 0.07 0.35 0.95 o 0 9 1 0.69 1.45 1.14 o 1 9 1 3.35 1.81 1.21 o 2 9 1 5.19 5.48 1.71 o -10 0 2 3.88 3.12 1.91 o -8 0 2 1.59 1.35 1.26 o -6 0 2 485.41 515.42 16.39 o -4 0 2 437.48 490.13 15.19 o -2 0 2 1342.20 1326.26 31.84 o 0 0 2 276.95 304.59 13.32 o 2 0 2 258.73 252.63 8.55 o 4 0 2 2.59 3.06 0.66 o 6 0 2 65.71 62.59 3.23 o 8 0 2 11.68 15.00 3.20 o 10 0 2 9.97 10.20 2.96 o -11 1 2 1.07 2.67 1.36 o -10 1 2 1.29 1.78 1.14 o -9 1 2 7.95 10.56 2.03 o -8 1 2 0.28 0.69 0.71 o -7 1 2 0.78 0.90 0.64 o -6 1 2 0.00 -0.04 0.47 o -5 1 2 96.08 80.08 2.09 o -4 1 2 931.81 994.72 23.31 o -3 1 2 2336.17 2387.27 49.24 o -2 1 2 667.07 689.75 13.02 o -1 1 2 41.76 38.98 1.05 o 0 1 2 244.42 563.40 119.23 o 1 1 2 23.73 29.28 0.99 o 2 1 2 321.26 286.41 6.82 o 3 1 2 217.04 194.63 4.92 o 4 1 2 0.16 -0.05 0.22 o 5 1 2 188.67 175.82 4.77 o 6 1 2 13.96 12.95 1.07 o 7 1 2 0.64 0.97 0.57 o 8 1 2 45.99 48.76 3.52 o 9 1 2 1.51 1.00 1.12 o 10 1 2 0.71 1.17 1.14 o 11 1 2 6.36 7.28 1.91 o -11 2 2 0.24 0.94 1.26 o -10 2 2 0.66 0.25 1.00 o -9 2 2 7.05 7.15 1.72 o -8 2 2 8.53 8.12 1.28 o -7 2 2 0.67 0.80 0.63 o -6 2 2 9.43 11.02 1.19 o -5 2 2 656.23 720.53 22.20 o -4 2 2 123.64 141.56 4.40 o -3 2 2 49.36 40.67 2.11 o -2 2 2 79.47 90.41 3.86 o -1 2 2 314.63 299.25 8.40 o 0 2 2 613.09 625.05 41.41 o 1 2 2 0.36 0.01 0.24 o 2 2 2 2.43 3.59 0.46 o 3 2 2 70.34 73.16 2.29 o 4 2 2 3.77 4.90 0.62 o 5 2 2 45.90 48.41 1.89 o 6 2 2 399.22 386.47 12.18 o 7 2 2 32.43 30.45 1.95 o 8 2 2 3.88 4.77 1.45 o 9 2 2 2.44 3.74 1.40 o 10 2 2 0.80 1.50 1.17 o 11 2 2 1.75 2.28 1.42 o -11 3 2 0.73 0.37 1.23 o -10 3 2 0.52 0.49 1.14 o -9 3 2 0.61 0.92 1.02 o -8 3 2 4.28 5.52 1.49 o -7 3 2 0.36 0.37 0.72 o -6 3 2 9.40 8.13 1.10 o -5 3 2 0.11 -0.03 0.43 o -4 3 2 3.46 2.60 0.58 o -3 3 2 164.95 190.98 5.62 o -2 3 2 685.24 767.42 26.88 o -1 3 2 80.90 88.12 3.08 o 0 3 2 64.08 -7.73 42.88 o 1 3 2 0.05 0.84 0.79 o 2 3 2 130.73 135.00 4.44 o 3 3 2 50.41 54.13 1.98 o 4 3 2 428.53 414.92 10.19 o 5 3 2 13.68 14.55 1.16 o 6 3 2 107.57 100.63 3.35 o 7 3 2 68.24 70.42 3.30 o 8 3 2 69.31 67.94 4.48 o 9 3 2 1.52 1.36 1.14 o 10 3 2 12.92 13.02 2.39 o -10 4 2 0.05 -0.94 1.01 o -9 4 2 0.08 0.48 1.05 o -8 4 2 13.76 12.58 2.22 o -7 4 2 1.56 1.44 1.09 o -6 4 2 19.15 16.83 3.31 o -5 4 2 21.82 23.12 2.46 o -4 4 2 52.85 55.58 2.35 o -3 4 2 385.53 434.63 16.25 o -2 4 2 26.58 28.25 2.65 o -1 4 2 2.07 0.27 46.39 o 0 4 2 198.68 -12.29 72.03 o 1 4 2 130.39 18.34 101.91 o 2 4 2 0.22 0.27 0.40 o 3 4 2 6.46 7.65 1.02 o 4 4 2 316.61 317.17 8.20 o 5 4 2 173.03 154.14 4.65 o 6 4 2 94.49 97.50 3.43 o 7 4 2 133.98 131.61 5.20 o 8 4 2 0.63 -0.18 1.21 o 9 4 2 1.11 1.81 1.21 o 10 4 2 2.35 1.68 1.59 o -9 5 2 0.02 0.01 1.30 o -8 5 2 0.52 0.07 1.11 o -7 5 2 0.74 2.07 1.10 o -6 5 2 24.53 22.31 2.78 o -5 5 2 90.52 82.39 4.86 o -4 5 2 249.85 220.88 9.72 o -3 5 2 7.88 8.93 1.57 o -2 5 2 30.09 30.78 2.45 o -1 5 2 80.60 -26.92 107.11 o 0 5 2 19.86 20.93 2.06 o 1 5 2 12.40 -45.27 72.77 o 2 5 2 16.13 15.58 1.50 o 3 5 2 0.10 -0.01 0.52 o 4 5 2 7.05 6.08 1.08 o 5 5 2 247.77 258.18 7.20 o 6 5 2 69.36 68.07 2.82 o 7 5 2 8.19 8.40 1.42 o 8 5 2 3.86 4.54 1.57 o 9 5 2 2.04 1.07 1.15 o -8 6 2 4.50 6.14 1.85 o -7 6 2 19.43 20.75 3.06 o -6 6 2 12.00 12.16 2.31 o -5 6 2 26.55 23.62 2.94 o -4 6 2 120.84 113.12 6.13 o -3 6 2 106.05 113.74 10.93 o -2 6 2 2.40 3.37 34.14 o -1 6 2 23.90 20.72 8.39 o 0 6 2 31.99 26.63 2.91 o 1 6 2 5.62 5.18 18.94 o 2 6 2 23.21 -97.96 113.74 o 3 6 2 101.89 112.24 5.94 o 4 6 2 75.30 74.03 4.63 o 5 6 2 19.13 22.13 1.81 o 6 6 2 11.89 13.07 1.47 o 7 6 2 11.08 10.51 1.61 o 8 6 2 5.76 5.32 1.64 o -7 7 2 11.68 11.84 4.61 o -6 7 2 69.62 70.36 6.43 o -5 7 2 35.52 37.90 3.65 o -4 7 2 9.96 11.74 2.26 o -3 7 2 9.20 62.85 198.55 o -2 7 2 1.69 0.37 34.60 o -1 7 2 3.42 4.33 1.33 o 0 7 2 4.43 3.73 1.20 o 1 7 2 4.49 4.80 1.38 o 2 7 2 3.33 1.78 22.39 o 3 7 2 14.73 -98.65 184.06 o 4 7 2 28.91 28.38 4.57 o 5 7 2 12.17 10.05 2.19 o 6 7 2 3.27 3.97 1.16 o 7 7 2 0.08 0.27 0.84 o -5 8 2 6.31 10.47 3.62 o -4 8 2 17.15 333.49 415.98 o -3 8 2 3.57 183.39 258.67 o -2 8 2 0.48 -0.09 0.99 o -1 8 2 0.01 0.81 0.95 o 0 8 2 0.49 0.20 0.89 o 1 8 2 4.87 5.91 1.59 o 2 8 2 32.19 31.28 4.32 o 3 8 2 4.07 4.34 12.72 o 4 8 2 6.50 6.88 80.22 o 5 8 2 0.11 -0.95 132.00 o -2 9 2 0.88 0.60 1.20 o -1 9 2 7.50 8.46 1.92 o 0 9 2 3.84 2.70 1.30 o 1 9 2 1.14 1.92 1.24 o -11 0 3 4.35 4.86 2.47 o -9 0 3 0.69 1.72 1.42 o -7 0 3 114.04 115.12 5.04 o -5 0 3 583.03 628.06 19.55 o -3 0 3 7.25 6.00 0.44 o -1 0 3 1873.61 1830.04 43.97 o 1 0 3 36.72 44.25 1.86 o 3 0 3 327.88 362.52 12.31 o 5 0 3 1028.79 1119.42 36.39 o 7 0 3 0.00 0.22 0.69 o 9 0 3 0.56 0.28 1.17 o 11 0 3 14.37 19.63 4.17 o -11 1 3 0.48 0.80 1.09 o -10 1 3 0.16 -0.15 0.79 o -9 1 3 0.01 -0.39 0.63 o -8 1 3 37.17 37.52 2.30 o -7 1 3 26.74 28.57 1.61 o -6 1 3 106.36 119.37 3.51 o -5 1 3 528.66 565.62 12.56 o -4 1 3 122.42 128.24 3.80 o -3 1 3 9.37 12.04 0.49 o -2 1 3 136.21 115.24 2.30 o -1 1 3 1374.97 1384.31 26.36 o 0 1 3 108.85 269.58 64.41 o 1 1 3 1319.06 1292.06 29.02 o 2 1 3 197.37 195.17 4.88 o 3 1 3 939.99 986.18 22.51 o 4 1 3 434.46 447.05 10.72 o 5 1 3 8.94 11.80 0.99 o 6 1 3 0.13 0.49 0.44 o 7 1 3 41.64 43.72 1.99 o 8 1 3 1.94 1.93 0.99 o 9 1 3 1.40 3.32 1.26 o 10 1 3 0.30 1.09 1.10 o -11 2 3 1.52 0.26 1.16 o -10 2 3 1.83 2.47 1.22 o -9 2 3 3.53 3.66 1.07 o -8 2 3 30.56 35.77 2.42 o -7 2 3 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