#------------------------------------------------------------------------------ #$Date: 2009-05-05 17:46:52 +0300 (Tue, 05 May 2009) $ #$Revision: 697 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2219425.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_2219425_Fobs loop_ _publ_author_name 'Dong, Wen-Kui' 'He, Xue-Ni' 'Guan, Yong-Hong' 'Xu, Li' 'Ren, Zong-Li' _publ_section_title ; 6,6'-Dihydroxy-2,2'-[(propane-1,3-diyldioxy)bis(nitrilomethylidyne)]diphenol ; _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1810 _journal_volume 64 _journal_year 2008 _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 109.363 _cell_angle_gamma 90.000 _cell_length_a 27.8362 _cell_length_b 4.5949 _cell_length_c 13.8081 _exptl_crystal_F_000 728.00 _reflns_d_resolution_high 0.8406 _[local]_cod_data_source_file pv2099Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 080331e in C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 205.30 _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 0 228.19 197.51 6.06 o 4 0 0 22928.78 22077.57 484.58 o 6 0 0 816.83 894.43 14.63 o 8 0 0 139.84 128.99 5.07 o 10 0 0 700.20 615.90 21.09 o 12 0 0 30.53 40.09 6.46 o 14 0 0 11179.71 12659.04 158.64 o 16 0 0 69.79 76.10 6.57 o 18 0 0 3030.17 3278.33 51.43 o 20 0 0 0.25 19.88 16.30 o 22 0 0 0.96 10.53 14.31 o 24 0 0 0.29 -9.89 14.76 o 26 0 0 0.52 -8.65 17.59 o 28 0 0 232.95 194.68 21.22 o 30 0 0 75.78 151.21 32.45 o 1 1 0 3013.09 3014.01 41.41 o 3 1 0 4912.42 4935.77 148.75 o 5 1 0 36124.54 36239.05 871.03 o 7 1 0 4081.67 4259.80 40.48 o 9 1 0 18.53 36.93 11.28 o 11 1 0 1836.58 1905.05 21.60 o 13 1 0 3.97 6.50 5.30 o 15 1 0 911.40 963.17 14.32 o 17 1 0 195.36 189.60 8.62 o 19 1 0 357.86 370.54 12.22 o 21 1 0 23.36 32.61 10.10 o 23 1 0 608.20 599.89 17.07 o 25 1 0 196.05 191.19 13.88 o 27 1 0 14.19 21.40 14.26 o 29 1 0 12.33 -1.96 15.38 o 0 2 0 887.50 820.44 25.69 o 2 2 0 641.17 550.80 26.98 o 4 2 0 108.28 79.26 9.44 o 6 2 0 1422.63 1347.93 13.24 o 8 2 0 1179.82 1175.91 13.58 o 10 2 0 543.26 588.95 10.68 o 12 2 0 56.02 85.58 9.86 o 14 2 0 82.49 90.46 15.78 o 16 2 0 431.15 372.09 12.40 o 18 2 0 4.66 -5.81 7.62 o 20 2 0 8.92 -2.42 9.02 o 22 2 0 6.09 -13.22 8.81 o 24 2 0 109.47 173.18 17.43 o 26 2 0 30.86 39.00 12.87 o 28 2 0 36.94 63.86 17.61 o 1 3 0 69.77 77.31 11.45 o 3 3 0 51.92 56.22 10.53 o 5 3 0 333.76 321.43 13.40 o 7 3 0 91.31 95.45 5.23 o 9 3 0 112.24 155.03 17.33 o 11 3 0 2.18 -3.48 7.10 o 13 3 0 926.42 844.96 20.44 o 15 3 0 361.71 310.43 13.08 o 17 3 0 565.12 466.86 16.07 o 19 3 0 17.48 15.30 9.99 o 21 3 0 32.65 58.67 13.07 o 23 3 0 19.18 27.62 11.76 o 25 3 0 8.45 3.55 11.62 o 0 4 0 7.44 17.39 13.57 o 2 4 0 0.20 7.75 12.67 o 4 4 0 688.33 614.25 18.72 o 6 4 0 124.45 113.37 11.00 o 8 4 0 360.34 332.27 17.57 o 10 4 0 1846.45 1640.40 55.13 o 12 4 0 97.14 152.09 20.92 o 14 4 0 135.59 228.91 24.79 o 16 4 0 10.93 25.74 14.28 o 18 4 0 106.59 151.73 48.74 o 20 4 0 2.79 -13.73 13.85 o 1 5 0 9.12 8.97 19.95 o 3 5 0 6.44 17.79 18.29 o 5 5 0 505.42 461.53 25.29 o 7 5 0 0.59 23.22 15.84 o 9 5 0 72.36 124.75 21.27 o 11 5 0 16.71 2.78 17.37 o -31 1 1 32.81 37.06 18.26 o -29 1 1 6.01 4.08 14.45 o -27 1 1 213.19 204.63 14.99 o -25 1 1 94.75 146.92 19.56 o -23 1 1 193.99 167.61 13.03 o -21 1 1 39.34 61.75 11.11 o -19 1 1 201.02 211.22 9.44 o -17 1 1 9.48 13.15 6.68 o -15 1 1 63.79 79.26 9.12 o -13 1 1 1005.93 1259.87 20.51 o -11 1 1 73.79 69.21 8.99 o -9 1 1 5310.50 6195.61 66.62 o -7 1 1 17.66 20.61 5.37 o -5 1 1 445.78 522.42 7.61 o -3 1 1 67.15 54.94 2.73 o -1 1 1 1140.41 1062.26 23.98 o 1 1 1 17074.35 15101.63 233.44 o 3 1 1 1775.47 1740.78 18.50 o 5 1 1 32619.11 31385.74 617.51 o 7 1 1 764.74 693.18 10.02 o 9 1 1 0.28 -1.97 2.86 o 11 1 1 190.52 205.78 10.58 o 13 1 1 840.87 806.85 12.76 o 15 1 1 66.27 85.51 9.70 o 17 1 1 55.03 123.03 11.79 o 19 1 1 1334.96 1300.56 26.64 o 21 1 1 216.68 180.69 9.78 o 23 1 1 31.46 32.01 11.25 o 25 1 1 86.29 118.93 18.83 o 27 1 1 0.15 -18.07 12.05 o 29 1 1 9.77 -10.21 15.49 o -28 2 1 73.54 132.43 21.00 o -26 2 1 15.86 21.38 11.33 o -24 2 1 38.47 42.13 12.54 o -22 2 1 256.49 234.07 11.73 o -20 2 1 10.66 -2.83 8.52 o -18 2 1 5.36 21.26 20.93 o -16 2 1 57.04 121.27 12.33 o -14 2 1 3.55 -0.12 5.80 o -12 2 1 133.26 123.41 7.08 o -10 2 1 165.14 158.63 5.25 o -8 2 1 85.29 88.14 2.81 o -6 2 1 902.05 835.07 13.08 o -4 2 1 47.77 33.87 6.81 o -2 2 1 577.40 574.68 14.60 o 0 2 1 1199.07 1273.45 24.25 o 2 2 1 51.25 67.02 9.04 o 4 2 1 345.69 340.73 8.24 o 6 2 1 679.86 712.32 10.04 o 8 2 1 987.39 879.44 11.48 o 10 2 1 4312.34 4400.88 45.13 o 12 2 1 44.17 60.69 6.60 o 14 2 1 345.00 305.09 10.85 o 16 2 1 34.27 37.75 9.05 o 18 2 1 183.52 138.09 9.02 o 20 2 1 669.31 599.23 17.42 o 22 2 1 89.85 128.61 17.08 o 24 2 1 375.74 349.63 14.68 o 26 2 1 9.77 6.50 11.41 o 28 2 1 20.54 14.63 14.93 o -25 3 1 21.78 24.91 12.25 o -23 3 1 33.03 38.29 12.53 o -21 3 1 21.38 28.57 10.60 o -19 3 1 132.51 198.37 17.60 o -17 3 1 296.16 283.39 12.71 o -15 3 1 3.51 -4.63 8.22 o -13 3 1 5.36 0.11 8.30 o -11 3 1 325.36 310.58 11.89 o -9 3 1 107.14 138.69 25.27 o -7 3 1 33.87 35.60 10.40 o -5 3 1 112.72 96.03 6.38 o -3 3 1 112.58 96.10 9.12 o -1 3 1 5.39 7.10 7.23 o 1 3 1 420.95 438.12 11.70 o 3 3 1 112.33 99.09 4.94 o 5 3 1 2.98 -0.16 4.14 o 7 3 1 157.75 116.73 7.16 o 9 3 1 331.09 308.24 14.98 o 11 3 1 231.31 225.58 10.75 o 13 3 1 94.91 131.88 14.85 o 15 3 1 3581.93 3387.73 83.75 o 17 3 1 265.67 202.52 11.35 o 19 3 1 0.00 -7.74 8.48 o 21 3 1 34.59 39.33 12.00 o 23 3 1 10.31 13.55 13.14 o 25 3 1 42.89 46.56 18.91 o -20 4 1 70.32 85.39 16.39 o -18 4 1 8.14 -1.81 14.04 o -16 4 1 108.83 146.95 31.90 o -14 4 1 265.78 215.15 15.14 o -12 4 1 57.66 80.21 22.01 o -10 4 1 382.63 344.75 22.58 o -8 4 1 32.08 32.36 14.28 o -6 4 1 17.27 23.89 11.70 o -4 4 1 75.23 96.93 24.45 o -2 4 1 0.84 4.39 12.52 o 0 4 1 7.86 11.17 7.79 o 2 4 1 8.68 -2.82 7.00 o 4 4 1 37.50 26.65 9.75 o 6 4 1 145.46 123.96 11.68 o 8 4 1 1.17 23.60 13.53 o 10 4 1 729.57 625.57 24.06 o 12 4 1 1.63 -13.33 11.17 o 14 4 1 0.47 -0.02 11.57 o 16 4 1 10.84 11.52 14.47 o 18 4 1 60.25 104.09 21.27 o 20 4 1 54.66 72.70 21.41 o -13 5 1 66.16 94.17 21.20 o -11 5 1 1.02 -2.34 15.65 o -9 5 1 379.97 328.95 19.45 o -7 5 1 18.22 22.09 15.02 o -5 5 1 346.04 343.53 19.34 o -3 5 1 12.28 9.11 16.65 o -1 5 1 0.01 6.31 9.90 o 1 5 1 107.62 198.33 18.25 o 3 5 1 1.44 23.70 20.57 o 5 5 1 133.85 233.45 25.91 o 7 5 1 0.28 17.63 14.54 o 9 5 1 21.23 31.01 16.25 o 11 5 1 4.87 1.49 13.24 o -32 0 2 86.26 126.41 31.55 o -30 0 2 357.16 284.07 24.70 o -28 0 2 2.40 2.53 19.68 o -26 0 2 454.92 372.32 25.19 o -24 0 2 413.88 344.15 23.95 o -22 0 2 47.45 91.38 21.12 o -20 0 2 1639.41 1604.15 47.16 o -18 0 2 6047.45 6505.37 88.62 o -16 0 2 0.23 3.60 5.84 o -14 0 2 47.03 78.20 8.78 o -12 0 2 35.05 44.30 6.32 o -10 0 2 2161.09 2318.76 33.81 o -8 0 2 8504.27 8929.27 85.66 o -6 0 2 7249.30 7695.14 76.93 o -4 0 2 42149.73 49685.37 882.25 o -2 0 2 1.59 1.18 1.32 o 0 0 2 76.19 77.06 3.27 o 2 0 2 8285.07 8099.75 100.64 o 4 0 2 8938.73 9208.88 144.95 o 6 0 2 1958.85 2038.90 48.47 o 8 0 2 325.12 307.80 9.10 o 10 0 2 472.16 446.27 11.87 o 12 0 2 47.96 60.45 15.63 o 14 0 2 634.77 619.77 16.19 o 16 0 2 81.06 116.79 12.80 o 18 0 2 809.02 712.57 19.62 o 20 0 2 63.51 84.77 22.41 o 22 0 2 133.46 224.20 31.06 o 24 0 2 6.87 -5.57 16.85 o 26 0 2 0.02 -7.50 20.57 o 28 0 2 12.19 18.83 22.66 o -31 1 2 0.28 -9.78 14.11 o -29 1 2 47.11 48.78 16.65 o -27 1 2 205.12 166.37 15.20 o -25 1 2 91.88 142.30 19.45 o -23 1 2 522.95 495.48 15.21 o -21 1 2 7.24 18.68 8.45 o -19 1 2 71.34 101.65 11.26 o -17 1 2 65.88 93.82 16.97 o -15 1 2 722.06 678.27 10.60 o -13 1 2 7049.42 8017.78 72.87 o -11 1 2 416.07 441.69 10.35 o -9 1 2 650.45 576.48 11.29 o -7 1 2 7237.68 7500.56 68.04 o -5 1 2 52.70 60.95 5.49 o -3 1 2 0.51 1.31 1.66 o -1 1 2 710.80 721.03 11.02 o 1 1 2 34443.61 29299.44 347.32 o 3 1 2 4899.50 5036.10 94.08 o 5 1 2 8480.64 8423.31 66.47 o 7 1 2 2955.51 2994.82 30.59 o 9 1 2 17.70 24.32 4.27 o 11 1 2 98.76 103.18 4.70 o 13 1 2 48.67 63.15 6.60 o 15 1 2 95.72 93.19 5.24 o 17 1 2 276.94 268.73 11.57 o 19 1 2 7.62 14.18 8.33 o 21 1 2 4.86 30.29 11.83 o 23 1 2 158.96 224.57 18.99 o 25 1 2 89.57 109.63 18.64 o 27 1 2 38.05 50.18 17.25 o 29 1 2 3.12 -22.73 15.15 o -30 2 2 5.45 -0.57 15.81 o -28 2 2 45.69 63.75 18.48 o -26 2 2 196.21 182.91 11.53 o -24 2 2 2.56 -2.67 9.43 o -22 2 2 40.79 34.58 10.91 o -20 2 2 37.47 68.05 11.54 o -18 2 2 5.50 -1.45 7.06 o -16 2 2 10.41 9.95 7.21 o -14 2 2 561.17 597.46 14.91 o -12 2 2 1224.54 1153.26 21.05 o -10 2 2 15.31 15.26 3.78 o -8 2 2 2542.64 2722.80 30.12 o -6 2 2 13.03 27.75 5.49 o -4 2 2 1865.81 1799.28 24.91 o -2 2 2 0.03 -4.86 3.24 o 0 2 2 1044.94 1106.41 14.70 o 2 2 2 1174.81 1305.46 19.52 o 4 2 2 1659.02 1657.34 27.17 o 6 2 2 10119.47 10112.25 81.11 o 8 2 2 674.81 646.89 9.95 o 10 2 2 5303.12 5281.57 53.15 o 12 2 2 277.68 262.84 7.90 o 14 2 2 387.42 340.22 11.68 o 16 2 2 735.57 707.74 17.70 o 18 2 2 593.86 535.04 16.25 o 20 2 2 1338.33 1220.44 25.88 o 22 2 2 214.39 182.22 13.00 o 24 2 2 159.78 146.77 10.70 o 26 2 2 84.05 146.12 17.82 o -27 3 2 11.33 16.30 12.93 o -25 3 2 0.00 -3.08 10.96 o -23 3 2 0.77 -2.38 9.76 o -21 3 2 3.36 -3.63 9.22 o -19 3 2 33.19 41.97 11.95 o -17 3 2 119.94 176.70 17.16 o -15 3 2 28.72 2.81 10.03 o -13 3 2 101.56 162.54 14.82 o -11 3 2 4.41 5.12 9.81 o -9 3 2 31.74 45.71 8.00 o -7 3 2 1008.56 979.18 19.18 o -5 3 2 50.73 56.17 8.64 o -3 3 2 2193.86 2059.91 53.57 o -1 3 2 2.34 8.37 5.87 o 1 3 2 261.08 237.07 7.44 o 3 3 2 18.64 18.12 6.14 o 5 3 2 0.05 -3.26 4.75 o 7 3 2 189.88 158.88 8.28 o 9 3 2 95.90 119.49 16.66 o 11 3 2 536.40 478.23 15.30 o 13 3 2 12.86 47.65 11.94 o 15 3 2 84.03 154.41 15.61 o 17 3 2 45.02 86.85 13.26 o 19 3 2 6.57 2.38 13.13 o 21 3 2 1.58 3.48 13.65 o 23 3 2 8.63 -2.73 14.51 o -22 4 2 35.77 26.99 14.05 o -20 4 2 6.09 -1.50 11.44 o -18 4 2 33.40 73.42 18.88 o -16 4 2 3.64 -7.43 11.41 o -14 4 2 122.88 157.99 33.31 o -12 4 2 57.27 90.05 17.64 o -10 4 2 57.96 89.16 17.03 o -8 4 2 903.68 815.34 48.72 o -6 4 2 16.13 42.78 18.43 o -4 4 2 0.14 3.04 6.46 o -2 4 2 15.15 17.22 8.13 o 0 4 2 42.59 61.36 8.44 o 2 4 2 34.57 52.69 9.98 o 4 4 2 41.92 53.69 13.34 o 6 4 2 422.13 410.36 19.27 o 8 4 2 1.89 15.95 19.95 o 10 4 2 42.15 73.34 17.18 o 12 4 2 3.48 -10.90 11.19 o 14 4 2 69.48 97.30 19.40 o 16 4 2 3.22 -9.13 12.98 o 18 4 2 0.12 7.61 14.73 o -9 5 2 402.52 368.74 20.58 o -7 5 2 12.84 28.32 17.22 o -5 5 2 81.35 129.66 66.73 o -3 5 2 152.32 205.97 43.55 o -1 5 2 2.85 4.27 9.79 o 1 5 2 26.30 76.17 26.19 o 3 5 2 51.55 54.81 23.01 o 5 5 2 42.91 82.11 19.06 o 7 5 2 2.05 5.14 14.24 o 9 5 2 87.40 105.32 20.86 o -31 1 3 37.17 25.12 16.53 o -29 1 3 4.37 -0.14 13.13 o -27 1 3 0.12 -0.51 12.52 o -25 1 3 646.19 604.59 21.98 o -23 1 3 7.81 5.81 9.05 o -21 1 3 290.44 278.11 11.00 o -19 1 3 963.49 824.48 17.79 o -17 1 3 1740.92 1742.19 27.07 o -15 1 3 638.92 639.59 10.37 o -13 1 3 4138.99 4542.67 43.79 o -11 1 3 1281.22 1244.29 15.53 o -9 1 3 109.24 117.86 5.71 o -7 1 3 4840.63 4849.95 36.19 o -5 1 3 4257.91 4255.96 31.96 o -3 1 3 111.20 97.92 3.02 o -1 1 3 733.89 743.57 10.57 o 1 1 3 23096.10 22982.94 320.72 o 3 1 3 32.82 51.24 3.48 o 5 1 3 581.77 630.97 8.67 o 7 1 3 2702.52 2853.09 30.00 o 9 1 3 46.62 48.96 5.50 o 11 1 3 175.30 162.81 5.91 o 13 1 3 78.57 75.55 4.86 o 15 1 3 170.69 168.58 6.73 o 17 1 3 30.25 37.53 9.26 o 19 1 3 196.13 191.07 10.06 o 21 1 3 1128.20 1045.92 23.09 o 23 1 3 183.47 149.93 10.67 o 25 1 3 166.34 135.95 12.87 o 27 1 3 69.84 78.31 19.87 o -30 2 3 320.51 316.39 25.17 o -28 2 3 6.29 0.45 13.68 o -26 2 3 0.21 -6.93 9.08 o -24 2 3 37.73 42.90 11.71 o -22 2 3 274.30 204.44 10.71 o -20 2 3 72.91 103.78 12.69 o -18 2 3 57.87 94.52 16.17 o -16 2 3 371.72 353.18 11.88 o -14 2 3 93.17 105.54 10.66 o -12 2 3 4957.64 5129.80 61.18 o -10 2 3 2.07 7.08 4.22 o -8 2 3 4020.39 4580.95 52.34 o -6 2 3 90.51 74.58 3.92 o -4 2 3 223.82 185.57 5.05 o -2 2 3 1491.51 1523.46 18.79 o 0 2 3 585.28 569.13 11.93 o 2 2 3 1644.00 1843.67 38.74 o 4 2 3 50.18 70.05 4.78 o 6 2 3 10367.75 9909.97 88.75 o 8 2 3 5.56 10.87 4.16 o 10 2 3 613.15 595.81 11.87 o 12 2 3 19.96 20.66 6.08 o 14 2 3 81.73 130.14 12.79 o 16 2 3 3017.04 2928.31 42.67 o 18 2 3 134.95 156.99 38.36 o 20 2 3 12.72 41.52 11.29 o 22 2 3 13.91 26.25 10.70 o 24 2 3 79.83 118.05 21.29 o 26 2 3 28.49 18.56 17.00 o -27 3 3 31.61 42.51 14.26 o -25 3 3 0.11 -3.21 9.98 o -23 3 3 1.82 -3.24 9.34 o -21 3 3 363.54 303.52 13.77 o -19 3 3 63.53 86.15 13.70 o -17 3 3 567.11 516.98 22.26 o -15 3 3 26.10 32.72 10.23 o -13 3 3 0.13 4.96 12.98 o -11 3 3 63.15 73.43 13.31 o -9 3 3 8.37 7.66 6.44 o -7 3 3 738.91 703.96 13.61 o -5 3 3 13.99 21.66 6.09 o -3 3 3 3123.39 3183.64 35.64 o -1 3 3 21.05 27.15 5.72 o 1 3 3 41.35 60.18 8.12 o 3 3 3 47.69 47.04 7.60 o 5 3 3 17.42 24.02 6.70 o 7 3 3 3.49 5.76 7.10 o 9 3 3 46.69 58.27 14.58 o 11 3 3 6088.90 5693.06 90.60 o 13 3 3 275.75 254.25 15.80 o 15 3 3 221.52 178.99 14.13 o 17 3 3 56.53 72.60 20.05 o 19 3 3 10.73 5.87 15.38 o 21 3 3 54.02 85.05 19.90 o 23 3 3 10.30 -8.65 14.00 o -22 4 3 8.96 -0.88 12.14 o -20 4 3 33.04 25.42 20.30 o -18 4 3 3.94 -8.78 12.15 o -16 4 3 0.99 1.71 12.63 o -14 4 3 66.86 96.74 23.70 o -12 4 3 108.70 182.01 29.47 o -10 4 3 44.76 56.06 11.72 o -8 4 3 55.80 86.18 12.69 o -6 4 3 0.46 -0.46 7.98 o -4 4 3 12.09 11.08 6.59 o -2 4 3 22.46 37.00 8.07 o 0 4 3 12.87 8.06 7.15 o 2 4 3 19.69 36.73 12.27 o 4 4 3 14.89 34.81 11.73 o 6 4 3 145.20 131.07 12.67 o 8 4 3 61.57 89.68 17.95 o 10 4 3 145.81 226.68 35.90 o 12 4 3 76.82 111.52 20.29 o 14 4 3 31.67 25.84 15.50 o 16 4 3 216.25 176.72 15.52 o 18 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