#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/35/2223519.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_2223519_Fobs loop_ _publ_author_name 'Dong, Wen-Kui' 'Tong, Jun-Feng' 'Yao, Jian' 'Gong, Shang-Sheng' 'Wu, Jian-Chao' _publ_section_title ; 2,2'-[1,1'-(Octane-1,8-diyldioxydinitrilo)diethylidyne]diphenol ; _journal_coeditor_code PK2184 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2311 _journal_volume 65 _journal_year 2009 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 99.379 _cell_angle_gamma 90.000 _cell_length_a 12.9524 _cell_length_b 4.6667 _cell_length_c 37.7222 _exptl_crystal_F_000 888.00 _reflns_d_resolution_high 0.8406 _[local]_cod_data_source_file pk2184Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 081028a in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 268.37 _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+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 0.01 4.31 2.74 o 4 0 0 367.51 297.57 22.46 o 6 0 0 832.83 916.29 60.10 o 8 0 0 120.83 128.20 23.93 o 10 0 0 0.17 -3.55 14.96 o 12 0 0 957.99 1011.80 80.31 o 14 0 0 10.32 22.29 27.41 o 1 1 0 96.92 64.36 8.04 o 3 1 0 109.38 98.26 6.44 o 5 1 0 265.12 337.18 76.51 o 7 1 0 1598.93 1666.95 47.77 o 9 1 0 331.45 369.22 51.73 o 11 1 0 294.20 335.47 45.72 o 13 1 0 75.72 77.08 21.93 o 0 2 0 1448.22 1908.10 112.44 o 2 2 0 66.31 89.78 7.82 o 4 2 0 163.53 163.65 11.16 o 6 2 0 839.02 820.29 32.80 o 8 2 0 239.96 230.41 28.72 o 10 2 0 0.82 40.07 14.64 o 12 2 0 22.42 27.49 16.06 o 14 2 0 98.08 103.48 24.60 o 1 3 0 36.05 23.26 7.01 o 3 3 0 685.83 671.74 25.40 o 5 3 0 1917.75 1861.71 134.26 o 7 3 0 151.29 176.74 17.88 o 9 3 0 5.27 4.52 10.02 o 11 3 0 3.64 -7.17 11.98 o 0 4 0 281.83 534.15 50.55 o 2 4 0 0.23 -4.71 7.58 o 4 4 0 0.70 3.06 8.09 o 6 4 0 145.34 202.82 60.92 o 8 4 0 76.83 84.65 25.32 o 10 4 0 5.79 25.81 18.43 o 1 5 0 23.44 25.50 14.14 o 3 5 0 1.37 -2.03 6.76 o 5 5 0 7.46 2.73 12.16 o -15 1 1 0.20 -21.25 17.01 o -13 1 1 2.69 -22.60 15.07 o -11 1 1 7.99 27.34 15.94 o -9 1 1 5.00 18.17 16.73 o -7 1 1 4.17 34.38 10.03 o -5 1 1 557.51 530.85 21.80 o -3 1 1 8499.53 8157.62 278.34 o -1 1 1 4898.36 4655.80 181.82 o 1 1 1 4877.15 4944.10 126.61 o 3 1 1 534.45 459.14 18.27 o 5 1 1 858.59 970.30 188.82 o 7 1 1 390.46 407.23 16.78 o 9 1 1 2596.54 2548.87 133.83 o 11 1 1 1358.93 1242.87 63.74 o 13 1 1 38.52 31.82 18.76 o -14 2 1 4.39 14.55 18.81 o -12 2 1 162.60 177.11 25.38 o -10 2 1 773.67 684.38 35.17 o -8 2 1 91.91 143.26 18.10 o -6 2 1 2090.73 1921.69 66.03 o -4 2 1 821.56 870.79 32.56 o -2 2 1 212.56 166.74 9.51 o 0 2 1 1708.55 1506.70 64.14 o 2 2 1 996.19 970.19 40.92 o 4 2 1 1109.47 1082.19 38.99 o 6 2 1 2764.82 2468.21 82.53 o 8 2 1 10.96 5.25 8.37 o 10 2 1 317.95 251.79 22.63 o 12 2 1 2.75 2.38 13.27 o 14 2 1 55.03 61.69 24.09 o -11 3 1 0.25 -15.99 11.04 o -9 3 1 2.07 -3.96 9.42 o -7 3 1 5.20 17.42 9.83 o -5 3 1 2.41 68.92 12.14 o -3 3 1 0.03 129.32 52.46 o -1 3 1 70.11 32.57 8.01 o 1 3 1 17.20 3.90 5.61 o 3 3 1 4.14 7.43 5.84 o 5 3 1 13.01 79.81 14.76 o 7 3 1 36.22 26.59 11.56 o 9 3 1 0.43 -5.75 9.26 o 11 3 1 13.23 19.39 15.41 o -10 4 1 102.32 142.66 25.73 o -8 4 1 39.56 68.45 15.98 o -6 4 1 215.52 284.00 31.35 o -4 4 1 22.04 31.35 8.71 o -2 4 1 6.15 -10.94 7.29 o 0 4 1 32.64 85.58 28.33 o 2 4 1 71.04 71.21 14.65 o 4 4 1 47.29 52.12 10.81 o 6 4 1 91.33 138.08 22.25 o 8 4 1 0.05 -11.16 14.37 o 10 4 1 54.60 48.06 20.39 o -5 5 1 16.98 13.36 12.51 o -3 5 1 0.62 -3.11 6.79 o -1 5 1 31.14 37.07 15.04 o 1 5 1 90.59 95.28 19.95 o 3 5 1 2.99 -1.46 6.96 o 5 5 1 3.35 2.59 12.78 o -14 0 2 72.97 94.35 35.97 o -12 0 2 1434.65 1583.47 111.29 o -10 0 2 145.23 111.26 26.08 o -8 0 2 58.70 109.78 21.89 o -6 0 2 1100.69 981.96 63.86 o -4 0 2 1748.18 1584.31 92.41 o 2 0 2 21833.63 20273.33 719.68 o 4 0 2 2089.74 1954.76 74.57 o 6 0 2 2979.60 2720.21 103.74 o 8 0 2 95.45 91.19 13.76 o 10 0 2 892.71 766.60 63.29 o 12 0 2 33.33 64.55 30.85 o 14 0 2 163.72 208.06 46.22 o -15 1 2 67.89 60.91 22.59 o -13 1 2 11.84 -1.10 14.60 o -11 1 2 0.82 6.40 22.55 o -9 1 2 328.21 250.46 20.41 o -7 1 2 1926.50 1827.49 51.74 o -5 1 2 2851.01 2572.43 83.19 o -3 1 2 46.86 54.20 9.14 o -1 1 2 4402.06 4286.05 150.34 o 1 1 2 1891.15 2078.28 158.27 o 3 1 2 349.62 336.95 14.06 o 5 1 2 14053.82 15181.73 447.67 o 7 1 2 317.13 256.31 12.13 o 9 1 2 313.94 372.01 29.09 o 11 1 2 851.52 1002.36 44.16 o 13 1 2 31.71 51.67 20.29 o -14 2 2 22.98 17.29 18.05 o -12 2 2 343.61 267.04 24.36 o -10 2 2 940.55 819.80 36.81 o -8 2 2 275.29 262.88 25.18 o -6 2 2 54.21 176.50 26.79 o -4 2 2 19.76 28.15 6.52 o -2 2 2 80.31 114.69 32.51 o 0 2 2 53.80 120.80 23.78 o 2 2 2 0.05 6.68 6.41 o 4 2 2 1484.81 1615.93 54.97 o 6 2 2 0.04 26.56 8.10 o 8 2 2 118.94 100.73 14.19 o 10 2 2 316.81 301.45 23.93 o 12 2 2 31.15 24.77 18.28 o 14 2 2 0.01 -1.26 15.07 o -11 3 2 7.16 5.67 12.43 o -9 3 2 45.17 49.31 13.72 o -7 3 2 87.67 144.84 16.94 o -5 3 2 15.28 21.90 12.77 o -3 3 2 3654.64 3736.85 127.39 o -1 3 2 78.54 88.16 10.60 o 1 3 2 1.39 -7.33 4.89 o 3 3 2 106.37 154.17 17.15 o 5 3 2 649.98 619.12 39.25 o 7 3 2 5.33 10.61 9.71 o 9 3 2 31.60 1.90 10.30 o 11 3 2 0.14 -3.32 13.37 o -10 4 2 141.56 148.66 22.09 o -8 4 2 10.72 40.60 14.53 o -6 4 2 1.81 29.01 12.53 o -4 4 2 3.00 -9.37 6.52 o -2 4 2 0.23 -9.90 7.19 o 0 4 2 128.57 192.44 103.80 o 2 4 2 1.33 4.42 10.09 o 4 4 2 183.36 194.56 16.99 o 6 4 2 23.52 39.75 16.40 o 8 4 2 22.20 10.46 15.76 o 10 4 2 61.25 61.39 21.10 o -5 5 2 7.39 11.72 13.87 o -3 5 2 1.44 -0.14 6.62 o -1 5 2 1.76 -2.47 13.06 o 1 5 2 55.98 69.59 16.92 o 3 5 2 19.83 14.12 9.49 o 5 5 2 89.03 71.67 17.56 o -15 1 3 82.83 121.92 28.51 o -13 1 3 12.23 9.35 16.58 o -11 1 3 187.53 182.01 25.52 o -9 1 3 262.48 224.78 27.72 o -7 1 3 164.08 247.86 15.16 o -5 1 3 246.66 304.82 20.10 o -3 1 3 110.64 96.75 6.94 o -1 1 3 6201.07 5665.35 247.30 o 1 1 3 3276.82 3162.92 92.97 o 3 1 3 70.57 64.47 4.49 o 5 1 3 509.65 682.41 117.27 o 7 1 3 738.43 684.40 25.60 o 9 1 3 1116.85 1030.02 51.99 o 11 1 3 3136.27 3083.58 116.68 o 13 1 3 8.85 20.67 17.52 o -14 2 3 97.11 88.55 22.00 o -12 2 3 21.48 40.67 16.35 o -10 2 3 27.30 63.28 23.65 o -8 2 3 1866.14 1584.67 87.19 o -6 2 3 2048.45 1889.39 65.00 o -4 2 3 7.05 10.54 3.35 o -2 2 3 79.69 90.73 7.80 o 0 2 3 190.48 169.37 12.17 o 2 2 3 768.66 708.92 23.20 o 4 2 3 858.23 947.91 29.33 o 6 2 3 746.95 690.23 29.03 o 8 2 3 3.73 -2.22 8.06 o 10 2 3 120.93 134.95 20.66 o 12 2 3 11.02 -2.82 13.59 o -11 3 3 0.41 -15.58 10.38 o -9 3 3 0.33 -10.72 9.10 o -7 3 3 0.71 19.62 10.21 o -5 3 3 4.07 14.75 10.80 o -3 3 3 17.95 156.47 37.14 o -1 3 3 121.14 96.42 11.01 o 1 3 3 34.01 19.81 6.74 o 3 3 3 0.00 2.29 5.58 o 5 3 3 28.24 65.72 11.25 o 7 3 3 14.53 12.79 9.74 o 9 3 3 1.55 -0.19 10.78 o 11 3 3 0.04 -11.56 13.60 o -10 4 3 12.13 21.98 15.15 o -8 4 3 209.38 292.06 26.84 o -6 4 3 351.98 366.60 36.18 o -4 4 3 0.00 -10.14 6.76 o -2 4 3 2.19 -2.78 7.99 o 0 4 3 10.59 15.76 10.60 o 2 4 3 89.12 45.64 19.21 o 4 4 3 44.63 56.89 15.38 o 6 4 3 61.28 120.98 24.59 o 8 4 3 3.47 3.48 16.07 o 10 4 3 0.04 16.71 17.71 o -5 5 3 7.22 -1.28 11.80 o -3 5 3 7.55 -1.09 7.08 o -1 5 3 9.56 17.44 13.68 o 1 5 3 35.18 47.19 16.01 o 3 5 3 27.61 12.74 7.61 o 5 5 3 18.60 18.49 13.27 o -14 0 4 0.21 -19.32 24.50 o -12 0 4 59.20 59.89 25.78 o -10 0 4 3.14 7.39 15.25 o -8 0 4 618.97 673.27 51.09 o -6 0 4 8612.46 9370.78 517.07 o -4 0 4 594.91 597.58 27.15 o -2 0 4 9199.72 8869.07 255.38 o 0 0 4 11243.13 11702.03 550.68 o 2 0 4 7153.80 7161.98 255.08 o 4 0 4 7.40 11.00 4.38 o 6 0 4 97.62 85.98 17.29 o 8 0 4 360.25 348.30 21.52 o 10 0 4 58.03 77.78 17.81 o 12 0 4 41.72 42.08 27.88 o 14 0 4 7.45 13.91 27.70 o -15 1 4 5.72 -0.31 17.91 o -13 1 4 109.32 127.59 24.34 o -11 1 4 30.52 25.24 14.61 o -9 1 4 9.81 6.31 7.93 o -7 1 4 1898.29 1796.89 65.49 o -5 1 4 1402.48 1416.51 48.56 o -3 1 4 257.68 282.06 12.20 o 1 1 4 26765.54 25907.92 833.97 o 3 1 4 172.38 176.50 9.27 o 5 1 4 2055.31 2586.50 80.90 o 7 1 4 122.19 151.85 9.45 o 9 1 4 1388.75 1312.92 51.20 o 11 1 4 0.04 117.84 22.90 o 13 1 4 79.55 53.69 21.52 o -14 2 4 11.48 -1.73 16.31 o -12 2 4 188.25 144.67 22.55 o -10 2 4 462.81 397.28 33.11 o -8 2 4 749.64 727.41 31.67 o -6 2 4 105.39 133.34 20.56 o -4 2 4 115.01 111.02 11.33 o -2 2 4 461.48 423.91 17.69 o 0 2 4 1.03 6.16 4.77 o 2 2 4 9.90 30.39 10.31 o 4 2 4 1572.17 1670.47 59.05 o 6 2 4 1171.92 1165.01 43.52 o 8 2 4 44.78 53.25 14.09 o 10 2 4 49.68 19.78 13.77 o 12 2 4 0.16 0.88 13.55 o -11 3 4 39.21 21.84 13.01 o -9 3 4 6.13 7.87 11.14 o -7 3 4 557.49 514.12 30.27 o -5 3 4 1165.64 1063.39 81.03 o -3 3 4 337.92 335.56 16.03 o -1 3 4 228.49 228.63 13.68 o 1 3 4 243.77 244.23 13.20 o 3 3 4 133.96 153.60 18.75 o 5 3 4 861.85 859.62 39.21 o 7 3 4 76.72 102.36 14.83 o 9 3 4 4.67 -12.12 10.58 o 11 3 4 1.47 2.80 15.11 o -10 4 4 12.87 33.32 15.16 o -8 4 4 133.13 173.76 21.36 o -6 4 4 42.81 79.05 14.75 o -4 4 4 17.71 9.27 7.67 o -2 4 4 28.00 27.24 10.15 o 0 4 4 2.13 7.64 9.44 o 2 4 4 9.55 -13.44 12.40 o 4 4 4 59.55 141.32 15.35 o 6 4 4 191.74 224.14 34.18 o 8 4 4 68.35 79.49 20.18 o 10 4 4 10.05 16.61 18.39 o -5 5 4 31.77 25.43 10.51 o -3 5 4 7.65 9.51 7.65 o -1 5 4 26.57 35.05 15.93 o 1 5 4 214.40 238.05 27.32 o 3 5 4 0.03 -0.18 7.28 o 5 5 4 21.31 12.69 21.77 o -15 1 5 5.21 13.42 20.01 o -13 1 5 217.10 273.07 29.58 o -11 1 5 244.41 239.21 22.26 o -9 1 5 25.56 28.69 9.61 o -7 1 5 706.39 723.86 29.55 o -5 1 5 11.01 16.21 7.13 o -3 1 5 4926.76 4856.43 196.00 o -1 1 5 35701.89 33521.30 1190.42 o 1 1 5 28329.18 27672.25 877.87 o 3 1 5 3983.16 4134.99 106.73 o 5 1 5 1541.30 1716.39 68.74 o 7 1 5 198.51 173.29 10.00 o 9 1 5 608.43 627.75 30.45 o 11 1 5 142.66 209.29 23.06 o 13 1 5 13.13 22.69 18.67 o -14 2 5 0.58 -4.46 16.36 o -12 2 5 70.65 91.98 20.09 o -10 2 5 1014.61 863.57 38.11 o -8 2 5 209.81 215.85 15.89 o -6 2 5 890.14 749.13 36.67 o -4 2 5 26.33 48.15 4.31 o -2 2 5 498.32 533.31 21.11 o 0 2 5 295.02 217.15 9.07 o 2 2 5 121.79 99.31 6.05 o 4 2 5 9507.69 9540.15 244.50 o 6 2 5 1643.49 1526.80 70.78 o 8 2 5 343.16 311.63 22.60 o 10 2 5 2.65 -13.91 23.54 o 12 2 5 6.68 4.29 13.07 o -11 3 5 3.03 -1.56 10.97 o -9 3 5 1.33 35.28 12.55 o -7 3 5 3.25 68.04 12.81 o -5 3 5 33.05 73.37 12.48 o -3 3 5 25.36 53.11 8.07 o -1 3 5 35.94 38.61 9.66 o 1 3 5 1.37 9.58 5.70 o 3 3 5 11.56 8.87 5.75 o 5 3 5 5.85 39.46 9.69 o 7 3 5 10.82 1.54 9.26 o 9 3 5 0.80 -11.01 10.72 o 11 3 5 2.11 -2.70 14.15 o -10 4 5 148.56 156.59 21.84 o -8 4 5 2.89 30.13 14.26 o -6 4 5 37.87 67.14 14.04 o -4 4 5 0.00 -9.06 6.90 o -2 4 5 0.94 -3.39 7.96 o 0 4 5 23.25 14.52 10.74 o 2 4 5 1.46 -4.07 5.92 o 4 4 5 615.78 578.69 106.80 o 6 4 5 51.15 84.39 18.83 o 8 4 5 56.30 64.97 18.55 o 10 4 5 0.72 7.47 16.99 o -5 5 5 12.74 5.12 9.41 o -3 5 5 0.03 1.28 7.81 o -1 5 5 285.99 244.64 23.04 o 1 5 5 190.44 213.62 51.38 o 3 5 5 57.27 32.24 20.08 o 5 5 5 9.04 6.98 21.01 o -14 0 6 2.09 -1.63 24.15 o -12 0 6 73.70 96.80 29.63 o -10 0 6 369.65 316.68 34.31 o -8 0 6 567.12 708.13 52.71 o -6 0 6 7019.30 7342.28 271.22 o -4 0 6 9153.11 8764.46 254.45 o -2 0 6 4131.56 4005.31 116.35 o 0 0 6 9941.43 10446.20 493.62 o 2 0 6 3.36 -3.93 2.84 o 4 0 6 5878.82 6014.02 218.12 o 6 0 6 2301.08 2172.87 116.47 o 8 0 6 11.60 9.66 12.28 o 10 0 6 300.63 409.32 28.46 o 12 0 6 1474.78 1453.84 105.97 o 14 0 6 87.96 134.75 43.07 o -15 1 6 117.11 134.17 28.97 o -13 1 6 7.01 47.63 19.55 o -11 1 6 0.56 -3.17 21.21 o -9 1 6 32.28 29.67 9.73 o -7 1 6 201.54 200.59 14.49 o -5 1 6 32.66 25.38 5.69 o -3 1 6 457.26 426.06 16.09 o -1 1 6 16081.92 16060.77 404.35 o 1 1 6 10969.92 10484.44 342.46 o 3 1 6 2074.49 2022.81 84.08 o 5 1 6 5357.12 5880.95 152.35 o 7 1 6 39.68 25.06 8.34 o 9 1 6 75.26 115.09 17.51 o 11 1 6 605.36 634.72 47.54 o 13 1 6 67.26 68.10 22.47 o -14 2 6 10.64 12.09 18.22 o -12 2 6 8.85 -5.07 10.78 o -10 2 6 227.37 260.09 21.04 o -8 2 6 685.69 608.68 29.22 o -6 2 6 10.86 28.67 10.46 o -4 2 6 36.04 59.14 6.38 o -2 2 6 1523.51 1465.01 45.08 o 0 2 6 17.13 14.30 4.43 o 2 2 6 1.73 2.93 3.64 o 4 2 6 72.29 239.65 42.41 o 6 2 6 633.19 615.85 26.91 o 8 2 6 34.99 40.02 12.66 o 10 2 6 43.73 9.35 12.03 o 12 2 6 0.32 -9.59 13.10 o -11 3 6 0.11 5.24 12.46 o -9 3 6 715.79 704.78 33.90 o -7 3 6 1532.69 1378.33 60.00 o -5 3 6 258.11 243.07 15.70 o -3 3 6 1544.47 1515.11 50.23 o -1 3 6 227.05 206.96 16.98 o 1 3 6 308.84 313.69 15.31 o 3 3 6 7.85 2.23 5.80 o 5 3 6 469.82 494.04 23.93 o 7 3 6 25.65 8.78 10.54 o 9 3 6 12.37 7.06 14.40 o 11 3 6 12.85 2.04 12.60 o -10 4 6 56.52 88.22 18.71 o -8 4 6 69.80 107.17 23.12 o -6 4 6 44.03 32.34 13.24 o -4 4 6 4.44 -7.64 6.85 o -2 4 6 0.42 4.38 8.66 o 0 4 6 3.62 0.60 9.09 o 2 4 6 0.78 3.89 6.18 o 4 4 6 19.00 72.95 18.13 o 6 4 6 277.23 264.48 26.16 o 8 4 6 17.55 9.68 16.23 o 10 4 6 46.70 93.07 34.11 o -5 5 6 1.95 -5.27 8.12 o -3 5 6 2.56 -5.06 6.77 o -1 5 6 144.26 171.64 23.50 o 1 5 6 15.21 70.22 17.84 o 3 5 6 34.94 10.13 18.28 o 5 5 6 22.57 20.37 22.76 o -15 1 7 59.79 85.46 24.53 o -13 1 7 1038.49 955.00 82.09 o -11 1 7 1.51 -9.19 11.21 o -9 1 7 24.89 32.44 9.69 o -7 1 7 116.49 95.58 10.90 o -5 1 7 1427.13 1526.85 51.81 o -3 1 7 79.87 87.61 4.86 o -1 1 7 14281.28 14208.21 409.79 o 1 1 7 41780.00 40582.71 1013.88 o 3 1 7 689.57 636.75 27.37 o 5 1 7 712.01 832.04 38.73 o 7 1 7 174.61 158.11 9.37 o 9 1 7 1295.48 1216.30 48.48 o 11 1 7 106.61 159.29 20.65 o 13 1 7 16.15 15.51 21.24 o -14 2 7 33.39 18.08 17.55 o -12 2 7 0.01 -5.75 11.48 o -10 2 7 260.39 265.49 19.54 o -8 2 7 1458.47 1328.11 50.03 o -6 2 7 275.11 283.35 15.69 o -4 2 7 376.71 377.13 11.85 o -2 2 7 995.02 982.89 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