#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/86/2228611.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2228611_Fobs loop_ _publ_author_name 'Chen, Lian-Mei' 'Kang, Tai-Ran' _publ_section_title ; 2-[(E)-1-(4-Methoxyphenyl)pent-1-en-3-ylidene]malononitrile ; _journal_coeditor_code XU5082 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3148 _journal_volume 66 _journal_year 2010 _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 108.050 _cell_angle_gamma 90.000 _cell_length_a 12.3371 _cell_length_b 8.8832 _cell_length_c 12.8554 _exptl_crystal_F_000 504.00 _reflns_d_resolution_high 0.8228 _[local]_cod_data_source_file xu5082Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' YANG-2 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 64.94 _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 6 0 0 70.41 76.77 1.09 o 8 0 0 777.62 710.82 8.85 o 10 0 0 462.68 466.10 5.72 o 12 0 0 0.22 0.55 0.26 o 14 0 0 27.76 30.89 0.76 o 2 1 0 114.98 124.72 0.61 o 3 1 0 1584.98 1451.01 19.35 o 4 1 0 28.28 35.73 0.53 o 5 1 0 203.51 236.17 1.40 o 6 1 0 146.44 139.79 1.44 o 7 1 0 124.26 134.51 1.75 o 8 1 0 205.78 182.53 2.17 o 9 1 0 175.31 166.47 2.81 o 10 1 0 64.83 59.22 1.45 o 11 1 0 1.06 1.22 0.24 o 12 1 0 11.91 21.35 8.37 o 13 1 0 3.78 2.96 0.20 o 14 1 0 45.12 52.06 0.67 o 1 2 0 25.38 25.93 0.33 o 2 2 0 132.10 140.53 0.88 o 3 2 0 146.39 157.20 0.87 o 4 2 0 329.71 321.71 1.73 o 5 2 0 5.99 6.28 0.27 o 6 2 0 1013.92 1010.58 4.42 o 7 2 0 0.17 1.20 0.18 o 8 2 0 50.43 62.26 1.07 o 9 2 0 461.54 462.53 3.13 o 10 2 0 180.41 185.47 2.58 o 11 2 0 0.01 0.38 0.26 o 12 2 0 8.92 9.98 0.58 o 13 2 0 10.56 9.63 0.28 o 14 2 0 8.13 8.50 0.53 o 1 3 0 13.73 16.07 0.27 o 2 3 0 437.75 410.49 3.38 o 3 3 0 17.20 20.63 0.38 o 4 3 0 57.63 67.30 0.75 o 5 3 0 836.71 892.63 4.45 o 6 3 0 680.55 729.35 3.44 o 7 3 0 14.55 18.86 0.71 o 8 3 0 18.30 20.22 0.64 o 9 3 0 27.25 32.26 0.67 o 10 3 0 53.15 53.81 0.97 o 11 3 0 2.96 3.47 0.29 o 12 3 0 10.83 10.56 0.41 o 13 3 0 0.65 0.56 0.09 o 0 4 0 874.81 889.37 4.90 o 1 4 0 2.25 3.01 0.19 o 2 4 0 2.40 2.21 0.18 o 3 4 0 188.84 179.37 1.65 o 4 4 0 85.07 80.24 1.19 o 5 4 0 67.57 76.65 1.25 o 6 4 0 47.06 41.54 1.00 o 7 4 0 71.62 80.76 1.09 o 8 4 0 1.89 0.88 0.15 o 9 4 0 69.40 67.43 1.10 o 10 4 0 0.25 0.30 0.11 o 11 4 0 0.20 0.60 0.09 o 12 4 0 0.47 0.13 0.07 o 13 4 0 9.60 10.94 0.35 o 1 5 0 137.82 143.18 1.46 o 2 5 0 73.51 56.72 1.53 o 3 5 0 0.32 -0.02 0.10 o 4 5 0 180.15 186.58 2.31 o 5 5 0 65.19 64.46 1.84 o 6 5 0 16.46 15.65 0.46 o 7 5 0 75.80 81.86 0.90 o 8 5 0 4.95 4.89 0.25 o 9 5 0 0.21 0.63 0.10 o 10 5 0 3.08 3.35 0.20 o 11 5 0 7.22 6.67 0.31 o 12 5 0 9.83 9.67 0.31 o 0 6 0 34.16 29.63 1.28 o 1 6 0 1.50 0.85 0.20 o 2 6 0 7.77 8.11 0.44 o 3 6 0 1.10 0.24 0.11 o 4 6 0 28.78 28.52 1.23 o 5 6 0 0.11 0.08 0.11 o 6 6 0 2.65 3.14 0.25 o 7 6 0 12.25 11.72 0.80 o 8 6 0 1.62 1.53 0.22 o 9 6 0 4.42 4.01 0.26 o 10 6 0 0.33 0.08 0.12 o 11 6 0 2.29 1.57 0.16 o 1 7 0 176.49 171.75 2.03 o 2 7 0 80.81 80.81 1.22 o 3 7 0 5.30 5.62 0.39 o 4 7 0 12.45 10.67 0.53 o 5 7 0 1.73 1.76 0.20 o 6 7 0 0.02 0.10 0.09 o 7 7 0 8.08 9.07 0.62 o 8 7 0 12.40 10.84 0.64 o 9 7 0 7.18 6.72 0.47 o 10 7 0 0.18 0.27 0.11 o 0 8 0 21.01 19.16 0.86 o 1 8 0 27.70 27.90 0.73 o 2 8 0 0.74 1.19 0.15 o 3 8 0 19.64 17.36 0.70 o 4 8 0 12.31 12.91 0.60 o 5 8 0 6.56 6.48 0.40 o 6 8 0 0.73 0.21 0.11 o 7 8 0 2.27 2.57 0.30 o 8 8 0 11.18 12.46 0.59 o 9 8 0 5.90 4.37 0.31 o 1 9 0 0.48 0.30 0.13 o 2 9 0 2.69 2.75 0.23 o 3 9 0 3.02 4.13 0.40 o 4 9 0 1.00 1.86 0.27 o 5 9 0 17.44 17.16 0.72 o 6 9 0 3.14 1.85 0.23 o 7 9 0 0.97 0.63 0.17 o 0 10 0 14.19 14.97 1.26 o 1 10 0 2.15 1.90 0.16 o 2 10 0 4.74 4.50 0.35 o 3 10 0 16.68 16.02 0.51 o 4 10 0 56.28 61.79 0.94 o 5 10 0 41.14 40.72 0.69 o -13 0 1 0.02 0.10 0.10 o -11 0 1 1469.90 1481.56 10.45 o -9 0 1 72.30 74.14 1.70 o -7 0 1 9.47 10.15 0.62 o -5 0 1 595.92 590.76 3.86 o -1 0 1 24.46 20.26 0.31 o 3 0 1 110.31 119.59 1.68 o 5 0 1 236.71 250.42 2.91 o 7 0 1 0.47 0.93 0.86 o 9 0 1 53.24 49.82 1.78 o 11 0 1 0.17 0.17 0.19 o 13 0 1 11.97 12.09 0.59 o -14 1 1 3.45 4.34 0.17 o -13 1 1 1.60 1.84 0.18 o -12 1 1 75.90 73.94 1.62 o -11 1 1 181.00 184.59 2.13 o -10 1 1 242.78 244.41 2.92 o -9 1 1 646.51 639.81 5.14 o -8 1 1 214.23 201.22 2.02 o -7 1 1 67.26 68.77 0.98 o -6 1 1 102.14 106.82 1.07 o -5 1 1 141.50 135.93 1.16 o -4 1 1 106.01 85.41 0.85 o -3 1 1 1083.15 1003.84 5.28 o -1 1 1 2.61 4.99 0.11 o 0 1 1 457.76 424.84 1.50 o 2 1 1 1174.78 1120.63 11.48 o 3 1 1 2121.15 1939.21 6.37 o 4 1 1 739.49 738.30 5.25 o 5 1 1 303.14 349.90 1.66 o 6 1 1 13.69 15.83 0.42 o 7 1 1 112.03 126.63 1.43 o 8 1 1 89.78 86.28 1.55 o 9 1 1 178.26 167.73 2.33 o 10 1 1 6.01 7.56 0.53 o 11 1 1 17.36 16.92 0.78 o 12 1 1 1.75 2.63 0.24 o 13 1 1 1.06 0.87 0.10 o -14 2 1 3.86 3.92 0.17 o -13 2 1 0.01 0.08 0.09 o -12 2 1 2.26 2.96 0.27 o -11 2 1 11.54 10.15 0.62 o -10 2 1 12.02 12.32 0.53 o -9 2 1 62.42 62.34 1.13 o -8 2 1 7.08 6.81 0.38 o -7 2 1 95.29 80.66 1.11 o -6 2 1 31.00 27.52 0.49 o -5 2 1 752.03 719.36 6.73 o -4 2 1 122.65 122.61 0.78 o -3 2 1 2036.99 1721.45 5.46 o 0 2 1 1.22 2.22 0.07 o 2 2 1 333.68 330.32 1.48 o 3 2 1 127.73 148.96 1.01 o 4 2 1 1048.45 1052.92 6.54 o 5 2 1 100.71 127.07 1.28 o 6 2 1 227.54 217.59 2.16 o 7 2 1 21.47 32.26 0.76 o 8 2 1 1.09 0.65 0.19 o 9 2 1 32.24 35.35 0.88 o 10 2 1 140.44 146.25 2.28 o 11 2 1 214.77 229.27 2.34 o 12 2 1 41.85 44.67 0.72 o 13 2 1 3.98 4.84 0.19 o -13 3 1 33.37 34.13 0.65 o -12 3 1 0.13 0.25 0.09 o -11 3 1 1.61 1.41 0.20 o -10 3 1 2.39 3.62 0.24 o -9 3 1 21.42 21.75 0.55 o -8 3 1 12.21 11.52 0.79 o -7 3 1 25.59 29.44 0.87 o -6 3 1 100.55 107.25 1.15 o -5 3 1 1989.40 1964.57 10.56 o -4 3 1 163.68 159.43 1.79 o -3 3 1 2010.56 1873.59 7.13 o -2 3 1 44.94 38.73 0.50 o -1 3 1 1.11 0.58 0.09 o 0 3 1 387.16 397.36 2.60 o 1 3 1 1925.79 1750.70 3.95 o 2 3 1 24.45 23.05 0.38 o 3 3 1 7.36 8.06 0.28 o 4 3 1 352.17 354.94 2.05 o 5 3 1 321.51 351.28 2.23 o 6 3 1 4.71 4.58 0.32 o 7 3 1 10.14 7.05 0.65 o 8 3 1 7.53 6.97 0.28 o 9 3 1 239.01 246.40 2.04 o 10 3 1 276.52 293.29 2.63 o 11 3 1 102.97 102.19 1.52 o 12 3 1 14.04 11.42 0.39 o 13 3 1 0.35 0.39 0.06 o -13 4 1 6.59 6.78 0.31 o -12 4 1 0.22 0.17 0.07 o -11 4 1 30.46 31.34 0.65 o -10 4 1 42.43 43.88 0.81 o -9 4 1 0.00 0.13 0.10 o -8 4 1 24.16 27.29 0.69 o -7 4 1 116.02 118.50 1.94 o -6 4 1 54.06 61.87 1.17 o -5 4 1 0.06 0.18 0.09 o -4 4 1 608.67 631.25 3.82 o -3 4 1 0.11 0.02 0.06 o -2 4 1 83.93 82.87 1.07 o -1 4 1 0.18 0.23 0.08 o 0 4 1 2.23 2.06 0.19 o 1 4 1 0.20 0.11 0.09 o 2 4 1 105.15 109.42 1.07 o 3 4 1 99.96 100.18 1.10 o 4 4 1 157.16 144.28 1.66 o 5 4 1 2.02 2.21 0.23 o 6 4 1 80.79 79.60 1.42 o 7 4 1 24.78 24.86 0.63 o 8 4 1 181.05 181.09 1.60 o 9 4 1 0.71 0.43 0.10 o 10 4 1 9.09 6.57 0.30 o 11 4 1 1.87 1.63 0.18 o 12 4 1 6.32 7.46 0.26 o -12 5 1 0.63 0.91 0.12 o -11 5 1 1.40 2.03 0.16 o -10 5 1 0.86 1.01 0.12 o -9 5 1 20.00 21.33 0.57 o -8 5 1 12.56 13.13 0.45 o -7 5 1 8.20 5.84 0.29 o -6 5 1 1.53 1.86 0.17 o -5 5 1 19.51 21.09 0.90 o -4 5 1 381.38 398.13 3.03 o -3 5 1 1.89 1.46 0.20 o -2 5 1 0.92 0.83 0.13 o -1 5 1 196.05 188.31 1.67 o 0 5 1 1.34 2.67 0.22 o 1 5 1 59.82 54.77 0.98 o 2 5 1 27.38 30.77 1.17 o 3 5 1 177.73 175.49 2.96 o 4 5 1 384.24 381.39 3.43 o 5 5 1 160.20 177.73 3.60 o 6 5 1 82.23 89.38 1.24 o 7 5 1 0.59 0.90 0.14 o 8 5 1 4.76 3.72 0.24 o 9 5 1 36.65 36.83 0.73 o 10 5 1 4.35 3.26 0.24 o 11 5 1 2.28 2.54 0.22 o 12 5 1 5.01 4.47 0.28 o -11 6 1 0.24 0.40 0.09 o -10 6 1 46.07 45.15 0.66 o -9 6 1 1.39 1.30 0.17 o -8 6 1 3.12 3.06 0.25 o -7 6 1 0.89 1.29 0.17 o -6 6 1 1.40 2.49 0.32 o -5 6 1 9.73 9.93 0.54 o -4 6 1 1.63 1.31 0.23 o -3 6 1 0.11 0.09 0.11 o -2 6 1 38.19 35.52 0.99 o -1 6 1 69.57 63.80 1.48 o 0 6 1 100.24 102.79 1.48 o 1 6 1 62.57 64.20 1.08 o 2 6 1 17.97 20.69 0.63 o 3 6 1 53.35 52.30 1.16 o 4 6 1 47.27 51.26 1.34 o 5 6 1 85.16 93.21 2.03 o 6 6 1 2.59 2.74 0.29 o 7 6 1 0.08 0.27 0.12 o 8 6 1 11.58 12.48 0.67 o 9 6 1 5.17 6.50 0.70 o 10 6 1 1.13 0.95 0.21 o 11 6 1 10.29 8.95 0.44 o -11 7 1 0.00 0.00 0.10 o -10 7 1 11.82 10.66 0.69 o -9 7 1 10.78 13.10 0.67 o -8 7 1 1.50 1.88 0.30 o -7 7 1 1.98 1.73 0.20 o -6 7 1 1.60 1.68 0.27 o -5 7 1 14.43 13.31 0.60 o -4 7 1 48.39 53.08 1.20 o -3 7 1 18.26 20.82 0.91 o -2 7 1 3.22 3.38 0.29 o -1 7 1 60.40 60.06 1.46 o 0 7 1 96.98 96.00 1.50 o 1 7 1 1.89 3.70 0.38 o 2 7 1 16.99 19.77 0.82 o 3 7 1 10.30 9.39 0.50 o 4 7 1 29.53 32.55 1.17 o 5 7 1 10.83 7.63 0.40 o 6 7 1 1.81 2.13 0.21 o 7 7 1 9.54 9.75 0.63 o 8 7 1 0.73 0.88 0.26 o 9 7 1 2.16 1.98 0.26 o 10 7 1 7.22 5.23 0.39 o -9 8 1 0.17 0.11 0.10 o -8 8 1 0.08 0.13 0.12 o -7 8 1 5.07 5.36 0.34 o -6 8 1 3.00 4.01 0.32 o -5 8 1 0.40 0.62 0.20 o -4 8 1 5.99 6.33 0.42 o -3 8 1 9.59 8.89 0.51 o -2 8 1 3.97 3.83 0.25 o -1 8 1 81.29 83.80 1.26 o 0 8 1 32.40 32.50 0.78 o 1 8 1 0.15 0.15 0.13 o 2 8 1 4.18 5.09 0.38 o 3 8 1 37.15 39.20 1.02 o 4 8 1 12.93 13.68 0.61 o 5 8 1 2.38 2.37 0.26 o 6 8 1 0.01 -0.03 0.13 o 7 8 1 0.02 0.18 0.13 o 8 8 1 4.48 4.19 0.33 o 9 8 1 0.02 0.01 0.09 o -8 9 1 4.29 4.72 0.42 o -7 9 1 1.39 1.02 0.13 o -6 9 1 6.35 6.82 0.48 o -5 9 1 2.72 2.41 0.29 o -4 9 1 12.82 13.94 0.70 o -3 9 1 3.25 3.13 0.36 o -2 9 1 13.39 13.76 0.72 o -1 9 1 5.44 4.71 0.31 o 0 9 1 18.47 15.02 0.60 o 1 9 1 1.13 0.67 0.14 o 2 9 1 12.64 14.79 0.60 o 3 9 1 53.84 55.36 1.11 o 4 9 1 3.69 4.08 0.37 o 5 9 1 6.34 5.52 0.40 o 6 9 1 26.25 24.18 0.72 o 7 9 1 10.19 8.60 0.60 o -5 10 1 3.57 3.42 0.21 o -4 10 1 22.07 21.19 0.56 o -3 10 1 5.86 6.11 0.73 o -2 10 1 0.03 -0.11 0.11 o -1 10 1 0.00 -0.10 0.10 o 0 10 1 0.22 0.18 0.10 o 1 10 1 0.62 0.94 0.16 o 2 10 1 25.51 26.11 0.65 o 3 10 1 3.31 2.92 0.22 o 4 10 1 0.04 -0.10 0.10 o 5 10 1 1.69 1.65 0.27 o -14 0 2 1.10 0.92 0.13 o -12 0 2 9.80 10.49 0.88 o -10 0 2 887.56 871.74 7.61 o -8 0 2 1124.97 1037.73 4.71 o -6 0 2 280.56 282.02 2.41 o -2 0 2 1252.51 988.89 4.48 o 0 0 2 530.33 474.44 1.60 o 2 0 2 126.81 109.07 1.25 o 4 0 2 625.08 603.88 3.04 o 6 0 2 1068.13 1142.06 5.01 o 8 0 2 66.29 61.39 2.28 o 10 0 2 0.09 -0.09 0.20 o 12 0 2 9.15 8.91 0.51 o -14 1 2 9.17 9.66 0.37 o -13 1 2 36.51 37.41 0.86 o -12 1 2 10.04 10.57 0.51 o -11 1 2 0.54 0.72 0.22 o -10 1 2 7.22 7.74 0.35 o -9 1 2 136.80 124.23 1.31 o -8 1 2 267.10 257.58 2.02 o -7 1 2 59.71 72.16 0.88 o -6 1 2 27.99 19.42 0.35 o -5 1 2 14.05 12.27 0.26 o -4 1 2 406.06 386.27 1.89 o -3 1 2 179.96 201.94 0.84 o -2 1 2 32.91 45.20 0.31 o -1 1 2 477.36 445.85 2.78 o 0 1 2 15.68 22.17 0.32 o 1 1 2 33.45 28.84 0.45 o 2 1 2 328.87 314.94 3.08 o 3 1 2 569.99 571.29 2.90 o 4 1 2 1356.26 1396.63 6.22 o 5 1 2 585.76 675.10 2.50 o 6 1 2 838.30 888.43 3.61 o 7 1 2 10.22 6.72 0.32 o 8 1 2 56.12 64.09 1.13 o 9 1 2 42.91 47.33 1.24 o 10 1 2 87.96 89.87 1.75 o 11 1 2 1.68 1.42 0.16 o 12 1 2 6.18 5.77 0.26 o 13 1 2 7.13 8.50 0.34 o -14 2 2 45.77 49.66 0.61 o -13 2 2 29.14 33.96 0.82 o -12 2 2 0.30 0.14 0.07 o -11 2 2 72.00 70.63 1.09 o -10 2 2 166.47 165.27 1.66 o -9 2 2 192.74 193.63 1.98 o -8 2 2 0.01 0.36 0.11 o -7 2 2 367.68 380.63 3.17 o -6 2 2 19.05 12.75 0.40 o -5 2 2 134.40 141.73 1.20 o -4 2 2 848.29 802.45 3.17 o -3 2 2 44.06 45.90 0.32 o 2 2 2 676.16 659.75 6.57 o 3 2 2 1.17 1.75 0.14 o 4 2 2 363.48 338.34 1.84 o 5 2 2 281.92 247.76 1.95 o 6 2 2 44.60 49.55 0.82 o 7 2 2 4.70 3.28 0.23 o 8 2 2 296.83 284.95 2.11 o 9 2 2 73.34 83.45 1.36 o 10 2 2 110.31 111.55 1.57 o 11 2 2 4.31 4.24 0.24 o 12 2 2 8.26 8.38 0.29 o 13 2 2 8.02 7.94 0.31 o -14 3 2 12.47 15.28 0.36 o -13 3 2 12.50 15.03 0.44 o -12 3 2 2.16 2.76 0.22 o -11 3 2 0.01 0.01 0.08 o -10 3 2 116.49 122.14 1.22 o -9 3 2 37.08 35.43 0.62 o -8 3 2 4.75 4.38 0.36 o -7 3 2 668.23 658.73 7.24 o -6 3 2 14.79 17.13 0.51 o -5 3 2 0.23 0.30 0.06 o -4 3 2 306.75 348.13 1.92 o -3 3 2 273.58 263.09 1.33 o -2 3 2 432.25 443.40 1.87 o -1 3 2 95.32 82.17 0.63 o 0 3 2 1769.52 1601.32 9.92 o 1 3 2 0.01 0.85 0.09 o 2 3 2 199.42 182.91 1.44 o 3 3 2 239.62 287.41 1.85 o 4 3 2 102.54 109.74 1.23 o 5 3 2 271.58 277.35 2.28 o 6 3 2 9.57 8.98 0.58 o 7 3 2 4.21 2.54 0.21 o 8 3 2 67.04 76.59 1.14 o 9 3 2 3.54 2.42 0.19 o 10 3 2 1.79 2.05 0.18 o 11 3 2 22.19 20.33 0.48 o 12 3 2 0.12 0.17 0.08 o -13 4 2 15.21 15.18 0.40 o -12 4 2 0.34 0.23 0.07 o -11 4 2 1.95 2.46 0.19 o -10 4 2 0.00 0.10 0.08 o -9 4 2 0.48 0.44 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