#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/70/2217095.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_2217095_Fobs loop_ _publ_author_name 'Jian, Fang-Fang' 'Zhuang, Rui-Rui' 'Wang, Ke-Fei' 'Wang, Jing' _publ_section_title ; (6E)-N-[(4Z)-2,5-Dimethyl-4-(p-tolylimino)cyclohexa-2,5-dienylidene]-4-methylaniline ; _journal_coeditor_code HG2328 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o78 _journal_volume 64 _journal_year 2008 _space_group_IT_number 148 _symmetry_space_group_name_Hall '-R 3' _symmetry_space_group_name_H-M 'R -3 :H' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _cell_length_a 21.1730 _cell_length_b 21.1730 _cell_length_c 10.4760 _exptl_crystal_F_000 1512.00 _reflns_d_resolution_high 0.7832 _[local]_cod_data_source_file hg2328Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' B in R-3' _shelx_refln_list_code 4 _shelx_f_calc_maximum 338.75 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' '-x+2/3, -y+1/3, -z+1/3' 'y+2/3, -x+y+1/3, -z+1/3' 'x-y+2/3, x+1/3, -z+1/3' '-x+1/3, -y+2/3, -z+2/3' 'y+1/3, -x+y+2/3, -z+2/3' 'x-y+1/3, x+2/3, -z+2/3' 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 2 0 4763.85 3889.85 43.46 o 0 3 0 27348.55 24102.14 234.35 o -2 4 0 5371.57 4759.14 46.94 o -4 5 0 10.10 11.77 5.31 o -1 5 0 30962.60 29557.53 253.84 o -3 6 0 42.01 51.22 5.15 o 0 6 0 195.10 196.91 6.98 o -5 7 0 2343.87 2107.14 26.57 o -2 7 0 4027.80 3936.48 41.29 o -7 8 0 4081.14 3912.59 49.29 o -4 8 0 770.00 701.51 13.59 o -1 8 0 107.53 109.81 6.16 o -6 9 0 959.23 906.36 13.58 o -3 9 0 4393.77 4237.74 48.83 o 0 9 0 2.10 6.46 10.91 o -8 10 0 2006.96 1921.05 42.87 o -5 10 0 113.38 147.73 7.21 o -2 10 0 5432.69 5087.38 59.17 o -10 11 0 2421.87 2466.51 29.56 o -7 11 0 540.15 533.02 23.15 o -4 11 0 47.15 63.96 8.22 o -1 11 0 584.86 469.43 15.01 o -9 12 0 17.08 14.55 10.96 o -6 12 0 1495.54 1267.14 17.80 o -3 12 0 7236.73 8126.56 120.85 o 0 12 0 76.51 68.56 9.45 o -11 13 0 131.79 149.49 9.50 o -8 13 0 9.29 -13.02 13.02 o -5 13 0 710.62 752.27 15.38 o -2 13 0 61.67 124.45 10.28 o -13 14 0 3004.99 3190.73 39.01 o -10 14 0 55.19 38.71 13.85 o -7 14 0 21.42 16.68 14.49 o -4 14 0 55.96 40.70 11.43 o -1 14 0 903.98 935.24 21.35 o -12 15 0 33.11 19.96 14.14 o -9 15 0 14.46 38.94 10.69 o -6 15 0 0.01 16.65 12.87 o -3 15 0 1914.03 1741.66 30.14 o 0 15 0 862.11 830.71 19.78 o -14 16 0 8.27 -20.63 20.63 o -11 16 0 188.46 248.25 13.90 o -8 16 0 230.64 243.67 12.46 o -5 16 0 583.60 536.33 15.72 o -2 16 0 22.42 50.64 16.07 o -16 17 0 56.47 27.19 19.12 o -13 17 0 814.03 846.10 20.48 o -10 17 0 80.54 115.45 13.64 o -7 17 0 317.40 375.45 15.20 o -4 17 0 770.01 796.14 20.49 o -1 17 0 346.24 361.69 16.72 o -15 18 0 7.18 9.63 15.79 o -12 18 0 4.91 7.97 19.28 o -9 18 0 263.91 242.36 14.26 o -6 18 0 679.01 653.85 20.27 o -3 18 0 332.65 348.47 16.60 o 0 18 0 34.12 26.79 22.81 o -17 19 0 0.61 31.03 17.99 o -14 19 0 573.09 654.39 21.12 o -11 19 0 30.45 26.84 18.79 o -8 19 0 122.78 107.32 14.01 o -5 19 0 261.24 216.64 32.94 o -2 19 0 2.18 -20.17 22.31 o -19 20 0 9.29 -2.30 23.78 o -16 20 0 9.96 33.32 23.35 o -13 20 0 139.20 212.55 16.01 o -10 20 0 372.40 372.68 17.90 o -7 20 0 9.41 10.80 21.91 o -4 20 0 6.09 8.13 20.01 o -1 20 0 0.36 -9.99 18.20 o -18 21 0 32.59 11.99 27.85 o -15 21 0 112.19 193.78 39.16 o -12 21 0 37.70 80.18 18.82 o -9 21 0 33.98 38.35 19.37 o -6 21 0 34.66 31.83 17.75 o -3 21 0 0.51 16.09 20.71 o 0 21 0 16.84 46.63 28.39 o -20 22 0 0.26 -1.74 28.12 o -17 22 0 0.40 -25.79 25.79 o -14 22 0 125.81 207.58 16.57 o -11 22 0 6.50 7.95 23.39 o -8 22 0 21.05 -23.41 24.10 o -5 22 0 91.22 95.36 19.19 o -2 22 0 3.11 -8.37 28.18 o -22 23 0 0.67 -2.11 30.19 o -19 23 0 15.06 20.36 23.65 o -16 23 0 0.02 -18.26 26.62 o -13 23 0 0.68 -22.05 25.39 o -10 23 0 29.19 31.94 21.83 o -7 23 0 11.47 26.18 21.57 o -4 23 0 58.74 70.26 23.65 o -1 23 0 9.80 -7.05 28.99 o -21 24 0 20.55 20.68 22.54 o -18 24 0 21.67 13.55 31.13 o -15 24 0 0.01 8.90 26.57 o -12 24 0 12.24 -2.24 28.25 o -9 24 0 5.29 29.49 21.82 o -6 24 0 21.23 55.00 22.97 o -3 24 0 15.07 21.64 26.28 o -20 25 0 26.57 16.35 34.10 o -17 25 0 16.30 57.58 24.93 o -14 25 0 9.49 11.43 35.28 o -11 25 0 8.20 35.56 25.43 o -8 25 0 17.18 -0.34 30.05 o -5 25 0 11.12 15.08 27.38 o -19 26 0 18.32 52.31 30.82 o -16 26 0 15.49 30.42 35.62 o -13 26 0 63.29 64.74 25.85 o -10 26 0 6.14 -7.42 30.01 o -7 26 0 4.83 11.72 35.79 o -1 1 1 6960.08 7654.68 147.56 o -3 2 1 16383.30 15133.05 284.83 o 0 2 1 11735.61 11063.99 130.30 o -5 3 1 334.06 402.22 9.81 o -2 3 1 412.57 563.38 10.58 o 1 3 1 26.84 30.70 7.69 o -7 4 1 3152.82 2983.01 68.09 o -4 4 1 22244.79 20795.48 342.51 o -1 4 1 114749.43 124740.79 2182.78 o 2 4 1 0.14 25.25 7.91 o -9 5 1 1481.54 1729.58 29.51 o -6 5 1 816.55 612.28 26.11 o -3 5 1 66985.56 65996.00 960.76 o 0 5 1 43418.80 41502.68 660.86 o 3 5 1 561.15 661.03 14.91 o -11 6 1 168.20 127.62 10.58 o -8 6 1 7410.17 6864.72 99.29 o -5 6 1 14.16 14.10 12.46 o -2 6 1 1769.55 1757.34 43.42 o 1 6 1 7372.07 6544.50 126.93 o 4 6 1 1569.38 1340.64 24.67 o -13 7 1 495.49 565.71 25.35 o -10 7 1 184.26 140.94 10.41 o -7 7 1 1152.27 1262.52 42.96 o -4 7 1 8671.79 8001.45 83.98 o -1 7 1 4500.67 3950.34 67.65 o 2 7 1 261.51 370.50 13.13 o 5 7 1 168.95 214.87 13.35 o -15 8 1 355.29 282.78 18.03 o -12 8 1 8.62 12.08 15.62 o -9 8 1 1608.38 1714.72 44.17 o -6 8 1 3253.15 3829.04 90.30 o -3 8 1 3012.61 2620.96 42.59 o 0 8 1 23.64 40.78 11.88 o 3 8 1 401.31 410.16 15.77 o 6 8 1 18.43 10.53 24.95 o -17 9 1 774.03 716.62 27.57 o -14 9 1 134.55 102.24 16.35 o -11 9 1 206.78 242.32 23.17 o -8 9 1 76.06 101.55 9.02 o -5 9 1 864.91 794.41 17.36 o -2 9 1 1000.41 996.04 43.81 o 1 9 1 3443.77 3527.86 101.03 o 4 9 1 22.64 -18.54 21.19 o 7 9 1 206.16 181.12 16.00 o -19 10 1 546.44 649.23 32.26 o -16 10 1 0.61 -23.88 23.89 o -13 10 1 16.03 -11.77 21.77 o -10 10 1 4108.77 3834.37 63.19 o -7 10 1 26.49 31.87 9.93 o -4 10 1 367.37 285.48 12.70 o -1 10 1 203.01 246.24 13.47 o 2 10 1 887.27 701.00 39.86 o 5 10 1 535.88 539.58 28.38 o 8 10 1 327.73 351.49 22.29 o -21 11 1 247.33 241.90 32.53 o -18 11 1 70.84 81.69 23.36 o -15 11 1 276.75 267.09 16.89 o -12 11 1 0.45 16.75 18.48 o -9 11 1 10.33 8.02 16.44 o -6 11 1 5682.00 5492.24 91.11 o -3 11 1 1033.75 797.53 20.90 o 0 11 1 2579.44 2454.18 59.69 o 3 11 1 492.82 510.80 20.37 o 6 11 1 20.33 8.37 22.06 o 9 11 1 161.00 248.57 47.08 o -23 12 1 11.29 -21.16 35.19 o -20 12 1 429.58 498.12 33.31 o -17 12 1 119.91 187.71 42.46 o -14 12 1 17.92 20.94 24.06 o -11 12 1 1580.02 1596.17 60.84 o -8 12 1 2511.41 2433.98 73.95 o -5 12 1 1468.55 1567.73 34.54 o -2 12 1 685.47 783.65 24.92 o 1 12 1 177.71 194.41 21.52 o 4 12 1 347.71 275.86 20.00 o 7 12 1 33.89 36.86 34.41 o 10 12 1 97.04 165.03 23.55 o -25 13 1 11.36 40.88 41.13 o -22 13 1 1.98 -30.60 30.60 o -19 13 1 712.61 812.69 32.00 o -16 13 1 748.90 790.19 27.28 o -13 13 1 427.71 359.43 18.86 o -10 13 1 45.50 -4.64 20.81 o -7 13 1 99.04 126.46 13.44 o -4 13 1 965.15 952.57 49.68 o -1 13 1 213.00 176.39 14.79 o 2 13 1 1203.71 1134.51 33.62 o 5 13 1 497.68 569.65 49.34 o 8 13 1 60.33 100.72 23.04 o 11 13 1 74.42 -14.59 49.48 o -24 14 1 0.00 -30.38 49.81 o -21 14 1 78.52 137.84 46.85 o -18 14 1 423.71 370.12 24.22 o -15 14 1 1460.47 1337.56 32.97 o -12 14 1 405.24 422.96 19.32 o -9 14 1 1057.63 1056.67 26.82 o -6 14 1 64.25 114.37 26.27 o -3 14 1 71.63 84.76 13.79 o 0 14 1 61.84 16.04 23.42 o 3 14 1 361.17 319.40 22.55 o 6 14 1 60.11 23.13 34.87 o 9 14 1 11.22 17.44 31.75 o 12 14 1 4.91 -11.77 45.28 o -26 15 1 25.05 53.37 39.31 o -23 15 1 9.75 -1.24 52.35 o -20 15 1 134.42 134.23 26.91 o -17 15 1 80.64 54.33 28.86 o -14 15 1 56.92 50.30 16.23 o -11 15 1 133.64 122.49 17.40 o -8 15 1 1.97 -7.53 22.67 o -5 15 1 62.26 61.73 25.88 o -2 15 1 1227.17 1328.59 32.24 o 1 15 1 966.54 901.94 30.82 o 4 15 1 15.33 8.24 38.56 o 7 15 1 6.69 -19.32 37.69 o 10 15 1 0.04 13.13 36.07 o -25 16 1 1.18 -51.79 51.79 o -22 16 1 8.86 -11.68 36.51 o -19 16 1 4.92 8.61 37.60 o -16 16 1 108.12 56.06 18.41 o -13 16 1 287.85 302.90 18.88 o -10 16 1 174.65 209.57 17.89 o -7 16 1 142.01 113.17 33.46 o -4 16 1 84.96 113.40 27.14 o -1 16 1 71.71 88.14 19.01 o 2 16 1 14.81 12.24 33.91 o 5 16 1 53.00 119.32 24.40 o 8 16 1 23.51 48.30 28.00 o -24 17 1 1.76 8.99 39.29 o -21 17 1 36.84 20.14 35.97 o -18 17 1 2.25 42.73 30.64 o -15 17 1 112.77 95.41 32.55 o -12 17 1 9.85 24.37 20.99 o -9 17 1 1810.58 1829.23 47.91 o -6 17 1 273.01 221.73 19.66 o -3 17 1 53.28 47.30 24.32 o 0 17 1 543.10 663.10 28.47 o 3 17 1 3.30 14.36 36.35 o 6 17 1 0.84 -0.64 38.72 o 9 17 1 9.55 74.26 36.78 o -26 18 1 0.77 -21.73 54.29 o -23 18 1 0.37 -19.76 59.37 o -20 18 1 17.39 37.06 25.21 o -17 18 1 0.10 -22.91 31.50 o -14 18 1 158.10 185.34 20.64 o -11 18 1 2.85 1.62 38.46 o -8 18 1 333.47 365.11 22.76 o -5 18 1 0.15 -16.39 29.09 o -2 18 1 12.23 7.72 34.27 o 1 18 1 74.11 146.31 24.76 o 4 18 1 8.15 20.48 38.49 o 7 18 1 50.45 61.91 37.97 o -25 19 1 1.61 -11.09 42.47 o -22 19 1 6.00 22.03 28.81 o -19 19 1 1.81 -41.60 60.73 o -16 19 1 91.61 80.79 46.84 o -13 19 1 33.03 38.86 38.54 o -10 19 1 18.38 37.39 29.17 o -7 19 1 90.51 102.42 24.87 o -4 19 1 151.37 121.04 31.69 o -1 19 1 83.42 17.86 43.11 o 2 19 1 17.56 -21.72 38.17 o 5 19 1 1.12 7.99 45.92 o -24 20 1 0.14 30.17 60.44 o -21 20 1 6.63 -7.82 40.94 o -18 20 1 83.40 72.93 34.21 o -15 20 1 11.35 -0.46 29.20 o -12 20 1 228.63 275.83 24.12 o -9 20 1 19.04 -18.38 35.31 o -6 20 1 48.28 69.46 21.18 o -3 20 1 84.67 71.23 26.39 o 0 20 1 9.70 45.47 36.29 o 3 20 1 1.11 -42.94 42.94 o -23 21 1 21.90 14.69 37.60 o -20 21 1 0.05 51.36 37.07 o -17 21 1 49.55 22.70 50.47 o -14 21 1 39.81 25.43 42.67 o -11 21 1 85.54 74.35 37.40 o -8 21 1 2.06 52.45 32.93 o -5 21 1 48.97 -14.17 35.65 o -2 21 1 28.48 41.40 78.87 o 1 21 1 0.38 -31.53 44.79 o 4 21 1 6.47 12.45 37.10 o -22 22 1 7.70 45.27 32.66 o -19 22 1 2.81 -16.98 40.86 o -16 22 1 26.91 -12.95 35.16 o -13 22 1 7.03 60.23 26.73 o -10 22 1 7.26 44.94 31.43 o -7 22 1 32.72 38.63 40.98 o -4 22 1 124.62 177.89 24.88 o -1 22 1 1.74 47.34 34.97 o 2 22 1 0.00 -23.49 48.47 o -21 23 1 14.05 38.03 46.62 o -18 23 1 5.19 62.02 39.30 o -15 23 1 128.20 167.65 32.55 o -12 23 1 15.38 -11.65 27.26 o -9 23 1 41.13 2.99 39.41 o -6 23 1 69.57 57.46 25.78 o -3 23 1 0.22 0.31 47.35 o 0 23 1 2.53 35.12 42.48 o -20 24 1 3.71 1.00 42.19 o -17 24 1 9.94 63.92 29.33 o -14 24 1 12.07 4.30 38.53 o -11 24 1 20.45 31.69 41.97 o -8 24 1 112.53 146.48 28.91 o -5 24 1 0.31 -7.63 48.83 o -2 24 1 5.98 24.86 32.43 o -19 25 1 0.90 128.28 32.90 o -16 25 1 11.91 2.32 40.51 o -13 25 1 8.01 20.09 29.78 o -10 25 1 0.46 44.36 39.82 o -7 25 1 0.80 -39.73 39.73 o -4 25 1 0.01 78.37 41.96 o -18 26 1 27.45 81.12 38.56 o -15 26 1 8.65 18.58 47.58 o -12 26 1 50.56 -14.18 55.28 o -9 26 1 5.53 -16.07 43.15 o 0 1 2 24922.99 28809.24 753.79 o -2 2 2 2533.82 3033.88 40.51 o 1 2 2 20185.49 20344.46 394.44 o -4 3 2 2248.47 2027.96 31.00 o -1 3 2 3376.95 3532.21 46.12 o 2 3 2 6062.36 5674.99 126.97 o -6 4 2 212.30 220.13 9.40 o -3 4 2 109309.61 121735.54 2104.16 o 0 4 2 9231.99 8515.58 87.89 o 3 4 2 1849.16 1815.78 30.51 o -8 5 2 290.92 269.16 11.60 o -5 5 2 4520.34 4262.23 59.98 o -2 5 2 45029.89 45928.25 370.56 o 1 5 2 3708.57 3297.28 55.95 o 4 5 2 3.56 11.78 15.02 o -10 6 2 106.97 97.12 10.20 o -7 6 2 1228.64 1225.45 20.43 o -4 6 2 23.14 14.31 9.37 o -1 6 2 3198.35 3747.25 75.80 o 2 6 2 6.68 3.31 10.36 o 5 6 2 251.63 267.77 14.10 o -12 7 2 1858.83 1832.68 40.87 o -9 7 2 801.21 823.16 19.12 o -6 7 2 7891.98 7145.92 143.97 o -3 7 2 336.69 383.12 12.74 o 0 7 2 4340.58 4952.00 74.85 o 3 7 2 1000.47 1167.74 23.51 o 6 7 2 170.79 169.67 19.41 o -14 8 2 978.84 968.68 25.59 o -11 8 2 0.91 -6.88 18.16 o -8 8 2 107.92 88.68 8.94 o -5 8 2 3335.72 3169.34 49.75 o -2 8 2 118.51 160.94 11.97 o 1 8 2 3089.45 3037.74 95.49 o 4 8 2 1262.34 1236.79 26.21 o 7 8 2 827.13 815.45 25.45 o -16 9 2 185.44 185.02 16.39 o -13 9 2 5.19 -5.86 18.26 o -10 9 2 2230.55 2333.16 38.99 o -7 9 2 230.80 223.02 12.04 o -4 9 2 31930.97 33785.73 797.80 o -1 9 2 8330.78 7859.11 104.85 o 2 9 2 10.71 -10.54 19.09 o 5 9 2 300.18 284.18 24.68 o 8 9 2 43.59 48.85 29.26 o -18 10 2 168.36 160.76 45.46 o -15 10 2 283.92 289.50 17.94 o -12 10 2 0.46 7.65 16.12 o -9 10 2 1981.46 2003.83 65.08 o -6 10 2 2840.41 3039.23 80.78 o -3 10 2 62.97 110.17 20.72 o 0 10 2 0.07 14.93 19.05 o 3 10 2 145.80 183.14 13.86 o 6 10 2 93.96 96.41 14.81 o 9 10 2 323.24 364.34 39.27 o -20 11 2 52.80 71.38 31.39 o -17 11 2 433.45 446.23 23.04 o -14 11 2 286.23 253.31 17.04 o -11 11 2 350.67 368.55 17.44 o -8 11 2 1796.71 1699.94 30.07 o -5 11 2 2569.89 2706.84 57.76 o -2 11 2 4836.72 4685.19 110.29 o 1 11 2 3.87 28.79 20.00 o 4 11 2 507.16 419.87 21.13 o 7 11 2 380.00 374.87 23.78 o 10 11 2 173.52 207.07 22.71 o -22 12 2 17.41 -22.60 41.19 o -19 12 2 7.63 16.20 29.42 o -16 12 2 40.32 19.86 25.01 o -13 12 2 15.16 4.07 19.72 o -10 12 2 176.20 124.76 13.38 o -7 12 2 867.38 771.59 21.97 o -4 12 2 381.84 295.84 16.07 o -1 12 2 150.66 125.82 14.01 o 2 12 2 1.50 -3.86 25.27 o 5 12 2 1818.39 1928.53 91.05 o 8 12 2 831.37 954.36 60.42 o 11 12 2 50.08 64.91 46.95 o -24 13 2 20.78 45.34 48.80 o -21 13 2 216.69 250.37 24.95 o -18 13 2 25.38 36.30 25.67 o -15 13 2 88.80 88.30 18.95 o -12 13 2 54.57 67.91 14.19 o -9 13 2 763.07 698.76 22.71 o -6 13 2 250.09 240.34 15.28 o -3 13 2 5.44 32.13 14.33 o 0 13 2 52.12 43.37 32.11 o 3 13 2 851.80 958.80 29.79 o 6 13 2 324.62 430.95 34.55 o 9 13 2 13.23 -124.13 131.76 o 12 13 2 0.58 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