#------------------------------------------------------------------------------ #$Date: 2009-05-03 21:56:13 +0300 (Sun, 03 May 2009) $ #$Revision: 691 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2219032.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_2219032_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'-[(pentane-1,5-diyldioxy)bis(nitrilomethylidyne)]diphenol ; _journal_coeditor_code HG2427 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1600 _journal_page_last o1601 _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 100.354 _cell_angle_gamma 90.000 _cell_length_a 28.4390 _cell_length_b 4.6997 _cell_length_c 14.0843 _exptl_crystal_F_000 792.00 _reflns_d_resolution_high 0.8406 _[local]_cod_data_source_file hg2427Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 080609d in C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 228.84 _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 3.17 0.80 3.52 o 4 0 0 18362.94 19454.85 541.52 o 6 0 0 6716.32 6927.68 265.59 o 8 0 0 1133.21 1088.55 36.50 o 10 0 0 940.99 1012.00 35.48 o 12 0 0 86.68 92.18 8.66 o 14 0 0 2396.87 2562.29 66.20 o 16 0 0 7837.26 8435.87 251.92 o 18 0 0 663.20 747.64 28.10 o 20 0 0 2017.36 2029.51 72.34 o 22 0 0 6.30 32.45 14.71 o 24 0 0 0.37 -14.89 14.89 o 26 0 0 4.46 14.94 19.64 o 28 0 0 7.31 -23.05 20.65 o 30 0 0 149.06 182.83 42.00 o 32 0 0 19.87 26.31 33.57 o 1 1 0 5982.59 6066.70 165.52 o 3 1 0 1072.32 1138.88 88.13 o 5 1 0 52366.23 51319.93 2156.37 o 7 1 0 403.34 415.92 19.87 o 9 1 0 3292.11 3352.04 103.07 o 11 1 0 1954.73 2008.25 51.15 o 13 1 0 564.95 476.92 19.28 o 15 1 0 253.27 261.66 16.32 o 17 1 0 574.84 562.29 24.28 o 19 1 0 189.19 229.73 31.32 o 21 1 0 252.91 238.13 66.20 o 23 1 0 33.72 29.11 10.15 o 25 1 0 490.97 403.09 105.21 o 27 1 0 14.19 17.57 22.87 o 29 1 0 102.60 103.31 33.62 o 31 1 0 2.74 -14.73 23.32 o 0 2 0 988.50 939.32 48.88 o 2 2 0 351.42 320.40 25.61 o 4 2 0 0.02 0.83 5.56 o 6 2 0 1759.42 1729.35 46.65 o 8 2 0 142.06 139.44 11.90 o 10 2 0 15.52 24.44 11.08 o 12 2 0 528.49 529.68 28.62 o 14 2 0 345.71 324.87 24.15 o 16 2 0 8.51 20.42 12.23 o 18 2 0 145.26 163.53 28.92 o 20 2 0 31.32 5.78 11.53 o 22 2 0 0.58 -9.41 10.35 o 24 2 0 38.61 9.82 15.61 o 26 2 0 111.78 60.33 38.47 o 28 2 0 28.75 0.47 10.06 o 30 2 0 55.35 37.74 45.52 o 1 3 0 48.43 60.73 12.02 o 3 3 0 104.41 116.80 29.78 o 5 3 0 385.35 389.10 21.84 o 7 3 0 62.73 65.71 15.80 o 9 3 0 127.70 141.40 37.46 o 11 3 0 204.35 217.89 27.20 o 13 3 0 83.56 127.91 31.54 o 15 3 0 261.51 142.76 136.69 o 17 3 0 31.03 10.00 26.34 o 19 3 0 2.46 8.65 6.60 o 21 3 0 47.17 10.18 13.37 o 23 3 0 87.00 21.05 49.71 o 25 3 0 5.62 -2.61 6.91 o 27 3 0 1.73 -5.74 6.58 o 0 4 0 9.28 5.02 18.20 o 2 4 0 1.89 -16.12 10.75 o 4 4 0 478.65 324.63 149.87 o 6 4 0 112.67 78.60 57.63 o 8 4 0 2.45 -10.92 16.33 o 10 4 0 699.24 324.50 276.27 o 12 4 0 707.03 273.59 290.25 o 14 4 0 96.91 44.25 53.71 o 16 4 0 31.36 11.80 9.31 o 18 4 0 23.18 14.18 28.39 o 20 4 0 29.23 1.15 5.62 o 22 4 0 15.41 -2.78 5.53 o 1 5 0 0.06 31.85 41.22 o 3 5 0 154.71 310.47 63.66 o 5 5 0 215.10 214.82 136.21 o 7 5 0 268.68 201.75 119.08 o 9 5 0 24.43 4.32 16.41 o 11 5 0 4.91 8.75 9.99 o 13 5 0 27.91 -17.21 14.78 o -33 1 1 16.29 1.28 31.06 o -31 1 1 0.59 -10.19 25.29 o -29 1 1 236.72 204.44 42.58 o -27 1 1 154.97 111.96 62.62 o -25 1 1 103.17 124.98 31.97 o -23 1 1 126.47 139.77 21.84 o -21 1 1 102.92 144.51 38.82 o -19 1 1 60.44 89.15 17.12 o -17 1 1 25.84 19.66 10.73 o -15 1 1 80.46 125.43 14.16 o -13 1 1 1486.06 1729.97 51.25 o -11 1 1 934.28 1029.85 29.47 o -9 1 1 5208.14 5496.68 128.44 o -7 1 1 396.08 367.81 12.39 o -5 1 1 1289.86 1286.23 33.16 o -3 1 1 58.55 50.97 6.64 o -1 1 1 3299.12 3325.47 93.37 o 1 1 1 12291.27 12997.37 610.29 o 3 1 1 1300.66 1319.40 102.20 o 5 1 1 37696.05 38790.86 2077.76 o 7 1 1 4063.96 4277.66 127.65 o 9 1 1 1509.31 1460.34 37.94 o 11 1 1 431.06 432.85 15.03 o 13 1 1 78.29 82.56 10.04 o 15 1 1 465.57 425.41 31.65 o 17 1 1 53.52 35.16 15.42 o 19 1 1 7.68 0.21 8.35 o 21 1 1 1395.29 1195.47 127.00 o 23 1 1 76.22 84.09 14.76 o 25 1 1 7.15 -5.06 15.40 o 27 1 1 48.85 18.66 19.85 o 29 1 1 19.54 36.39 24.60 o 31 1 1 1.70 27.22 28.50 o -30 2 1 74.09 35.92 10.01 o -28 2 1 9.12 4.67 8.62 o -26 2 1 25.05 6.25 15.69 o -24 2 1 340.62 379.01 36.44 o -22 2 1 2.45 -7.11 14.08 o -20 2 1 0.98 5.54 13.20 o -18 2 1 27.63 28.59 14.07 o -16 2 1 0.62 -6.94 10.75 o -14 2 1 7.40 4.20 10.15 o -12 2 1 1.50 -0.68 11.09 o -10 2 1 141.53 158.36 24.65 o -8 2 1 160.08 183.31 10.74 o -6 2 1 1960.55 1997.53 66.29 o -4 2 1 34.13 22.49 7.07 o -2 2 1 358.64 324.06 25.40 o 0 2 1 1124.28 1174.73 85.20 o 2 2 1 23.35 35.66 7.46 o 4 2 1 93.37 99.20 10.03 o 6 2 1 1904.77 1679.12 95.10 o 8 2 1 32.49 39.69 11.15 o 10 2 1 6451.08 4906.61 1396.91 o 12 2 1 1450.10 969.79 340.30 o 14 2 1 317.20 239.55 70.09 o 16 2 1 631.51 377.89 157.37 o 18 2 1 6.22 -8.82 8.42 o 20 2 1 12.93 -0.78 30.28 o 22 2 1 720.85 424.07 247.48 o 24 2 1 9.53 3.98 9.59 o 26 2 1 177.85 117.57 38.03 o 28 2 1 7.30 4.20 14.12 o 30 2 1 4.82 -2.36 15.28 o -27 3 1 0.21 2.66 19.56 o -25 3 1 36.61 24.25 25.83 o -23 3 1 29.97 10.52 14.65 o -21 3 1 112.51 103.22 26.58 o -19 3 1 91.83 107.69 22.96 o -17 3 1 314.01 345.73 55.98 o -15 3 1 64.82 73.46 19.51 o -13 3 1 54.37 66.23 18.10 o -11 3 1 17.26 -1.02 13.25 o -9 3 1 41.38 40.38 23.35 o -7 3 1 89.01 113.91 28.84 o -5 3 1 86.43 96.73 14.80 o -3 3 1 1.40 -3.64 8.58 o -1 3 1 24.95 10.70 25.37 o 1 3 1 151.43 155.42 18.57 o 3 3 1 50.48 53.50 10.26 o 5 3 1 13.87 10.68 10.65 o 7 3 1 36.24 34.51 17.42 o 9 3 1 260.54 179.15 102.86 o 11 3 1 345.29 217.02 139.12 o 13 3 1 237.32 195.40 114.41 o 15 3 1 228.94 153.87 92.45 o 17 3 1 3094.73 1498.89 1113.58 o 19 3 1 301.61 210.05 172.90 o 21 3 1 0.16 -7.80 7.79 o 23 3 1 7.74 -12.76 8.50 o 25 3 1 94.30 38.37 23.68 o 27 3 1 24.59 12.47 11.42 o -22 4 1 83.26 23.41 31.24 o -20 4 1 0.04 -8.34 14.76 o -18 4 1 96.72 22.18 60.51 o -16 4 1 23.32 6.11 8.16 o -14 4 1 82.73 -4.00 29.03 o -12 4 1 282.10 405.25 60.19 o -10 4 1 37.55 88.48 37.62 o -8 4 1 7.40 27.83 18.90 o -6 4 1 88.17 52.67 30.68 o -4 4 1 89.86 96.80 38.48 o -2 4 1 1.06 -5.56 8.35 o 0 4 1 0.31 -16.12 10.74 o 2 4 1 29.17 5.92 31.64 o 4 4 1 2.90 -18.10 12.07 o 6 4 1 28.60 -7.61 12.28 o 8 4 1 494.00 324.77 170.47 o 10 4 1 18.99 6.76 15.77 o 12 4 1 877.48 461.49 299.13 o 14 4 1 0.05 -9.98 9.63 o 16 4 1 1.70 -4.68 7.15 o 18 4 1 0.00 -2.79 7.21 o 20 4 1 43.11 23.17 17.82 o 22 4 1 53.99 15.61 8.37 o -15 5 1 0.13 -0.96 9.55 o -13 5 1 88.42 68.19 109.74 o -11 5 1 0.09 -1.19 8.51 o -9 5 1 325.00 200.00 167.88 o -7 5 1 207.65 168.60 149.53 o -5 5 1 85.22 35.55 38.56 o -3 5 1 50.51 62.49 43.55 o -1 5 1 36.52 82.79 44.62 o 1 5 1 30.19 61.05 53.90 o 3 5 1 291.60 532.47 80.31 o 5 5 1 35.39 41.30 33.11 o 7 5 1 83.86 68.43 66.22 o 9 5 1 7.70 1.57 13.27 o 11 5 1 0.11 -2.07 11.32 o 13 5 1 6.44 8.84 10.63 o -32 0 2 199.14 193.39 45.31 o -30 0 2 5.19 6.24 25.29 o -28 0 2 349.72 384.44 51.44 o -26 0 2 114.57 142.16 32.50 o -24 0 2 109.77 142.38 29.94 o -22 0 2 1843.23 1886.44 69.86 o -20 0 2 657.76 680.67 53.92 o -18 0 2 4033.49 4448.30 137.19 o -16 0 2 883.65 897.79 36.42 o -14 0 2 951.13 897.68 35.09 o -12 0 2 388.72 405.05 19.21 o -10 0 2 959.31 992.62 34.92 o -8 0 2 14185.76 14476.60 406.15 o -6 0 2 15590.05 15409.75 369.58 o -4 0 2 42662.68 41322.06 951.50 o -2 0 2 3093.20 2893.62 150.62 o 0 0 2 386.46 367.74 12.96 o 2 0 2 1105.89 1057.38 32.58 o 4 0 2 13760.56 15007.02 414.59 o 6 0 2 4132.70 4408.69 104.87 o 8 0 2 1731.03 1720.91 44.72 o 10 0 2 102.12 115.11 8.52 o 12 0 2 481.73 453.15 17.18 o 14 0 2 19.98 18.27 6.91 o 16 0 2 556.57 529.27 20.80 o 18 0 2 1.10 1.76 7.40 o 20 0 2 797.38 748.64 28.03 o 22 0 2 2.56 -3.75 13.35 o 24 0 2 1.35 4.86 18.36 o 26 0 2 99.40 102.89 33.14 o 28 0 2 2.43 -18.73 23.48 o -33 1 2 0.49 -14.57 28.39 o -31 1 2 8.71 35.49 29.24 o -29 1 2 125.17 125.67 37.14 o -27 1 2 157.37 232.65 30.86 o -25 1 2 298.39 374.46 47.79 o -23 1 2 104.48 90.33 19.97 o -21 1 2 184.08 206.64 24.07 o -19 1 2 0.00 -8.34 13.58 o -17 1 2 689.17 646.13 24.50 o -15 1 2 75.91 105.12 15.94 o -13 1 2 8833.54 9721.62 224.73 o -11 1 2 286.80 265.79 12.54 o -9 1 2 2402.37 2359.58 45.39 o -7 1 2 9212.47 9056.89 179.81 o -5 1 2 20.11 32.97 4.05 o -3 1 2 217.26 182.61 7.84 o -1 1 2 2726.71 2582.30 61.77 o 1 1 2 14999.06 14564.99 262.51 o 3 1 2 23777.77 22775.05 574.90 o 5 1 2 1271.83 1214.38 51.67 o 7 1 2 6022.29 6302.65 332.79 o 9 1 2 2107.89 2062.45 101.52 o 11 1 2 36.73 34.22 6.10 o 13 1 2 120.31 140.49 11.73 o 15 1 2 25.78 20.12 6.66 o 17 1 2 52.21 42.48 12.72 o 19 1 2 146.42 153.81 22.15 o 21 1 2 15.44 10.54 10.47 o 23 1 2 0.08 -0.43 12.18 o 25 1 2 0.18 3.93 21.67 o 27 1 2 106.99 123.26 26.92 o 29 1 2 5.03 2.94 26.10 o 31 1 2 18.97 12.70 30.68 o -30 2 2 57.62 18.91 20.68 o -28 2 2 104.16 107.23 40.02 o -26 2 2 10.53 8.45 18.78 o -24 2 2 138.91 123.43 29.27 o -22 2 2 3.63 -20.14 14.88 o -20 2 2 27.21 29.94 15.90 o -18 2 2 21.51 33.45 14.54 o -16 2 2 135.80 202.30 43.71 o -14 2 2 345.42 325.86 24.97 o -12 2 2 937.71 940.71 33.98 o -10 2 2 15.24 17.00 9.63 o -8 2 2 3282.22 3690.60 91.63 o -6 2 2 133.73 147.99 10.86 o -4 2 2 1775.58 1738.92 48.04 o -2 2 2 316.34 300.57 16.85 o 0 2 2 380.91 362.47 19.35 o 2 2 2 863.76 888.77 61.64 o 4 2 2 138.50 170.14 13.08 o 6 2 2 5780.69 6007.84 235.45 o 8 2 2 4216.77 4117.12 100.47 o 10 2 2 4931.95 4680.42 181.12 o 12 2 2 2664.19 2431.16 190.72 o 14 2 2 52.74 77.08 15.10 o 16 2 2 477.15 361.01 76.68 o 18 2 2 639.51 517.33 44.99 o 20 2 2 44.75 39.28 12.93 o 22 2 2 1495.86 1154.26 193.53 o 24 2 2 8.50 3.42 12.47 o 26 2 2 317.66 253.04 46.77 o 28 2 2 0.02 8.90 17.47 o 30 2 2 50.66 23.68 67.61 o -27 3 2 2.15 -0.32 28.98 o -25 3 2 11.96 5.75 20.21 o -23 3 2 4.99 -9.48 19.06 o -21 3 2 0.08 -8.96 17.87 o -19 3 2 21.74 0.70 16.20 o -17 3 2 112.70 97.41 22.77 o -15 3 2 2.87 -5.10 15.45 o -13 3 2 110.21 84.64 20.37 o -11 3 2 96.07 105.23 37.76 o -9 3 2 3.79 -0.81 12.50 o -7 3 2 606.94 694.92 26.97 o -5 3 2 341.84 340.35 20.43 o -3 3 2 749.35 765.12 34.08 o -1 3 2 736.74 769.19 34.64 o 1 3 2 9.95 25.27 9.77 o 3 3 2 73.88 82.15 13.03 o 5 3 2 21.56 17.22 9.10 o 7 3 2 44.28 45.95 14.93 o 9 3 2 297.30 278.60 23.04 o 11 3 2 48.28 27.88 13.08 o 13 3 2 429.13 297.43 68.73 o 15 3 2 1440.02 964.86 374.35 o 17 3 2 270.53 223.54 102.30 o 19 3 2 29.44 14.95 12.38 o 21 3 2 18.14 -2.76 9.41 o 23 3 2 0.82 4.48 10.23 o 25 3 2 5.06 -2.67 11.74 o 27 3 2 3.95 -8.91 10.44 o -22 4 2 17.54 -2.29 32.18 o -20 4 2 0.56 -31.87 21.24 o -18 4 2 6.58 1.53 22.51 o -16 4 2 13.21 -22.42 19.79 o -14 4 2 12.62 -7.71 20.39 o -12 4 2 0.15 -4.90 18.62 o -10 4 2 167.64 181.31 30.42 o -8 4 2 747.92 747.29 66.20 o -6 4 2 67.68 49.50 35.62 o -4 4 2 1.93 -3.73 13.39 o -2 4 2 7.96 5.51 12.47 o 0 4 2 1.97 -17.59 11.73 o 2 4 2 58.41 32.94 20.58 o 4 4 2 28.39 -0.82 17.21 o 6 4 2 2.48 6.86 14.03 o 8 4 2 697.81 533.44 153.21 o 10 4 2 96.79 129.16 45.31 o 12 4 2 145.19 123.19 60.78 o 14 4 2 24.87 23.06 12.66 o 16 4 2 54.81 18.34 15.48 o 18 4 2 17.21 17.77 10.40 o 20 4 2 66.59 32.24 53.60 o 22 4 2 27.35 17.41 9.96 o -15 5 2 1.70 -1.09 16.38 o -13 5 2 21.80 12.11 6.53 o -11 5 2 1.83 6.23 6.96 o -9 5 2 191.92 88.36 125.11 o -7 5 2 30.61 19.53 10.57 o -5 5 2 12.87 2.51 16.54 o -3 5 2 133.14 241.21 62.92 o -1 5 2 2.90 7.39 70.92 o 1 5 2 2.36 58.11 51.98 o 3 5 2 62.90 126.58 48.51 o 5 5 2 0.08 -8.05 23.72 o 7 5 2 1.13 -3.53 18.88 o 9 5 2 1.36 -3.81 15.46 o 11 5 2 50.26 25.95 14.69 o 13 5 2 2.26 -10.89 11.90 o -33 1 3 57.68 0.05 31.11 o -31 1 3 2.15 3.79 29.19 o -29 1 3 0.04 8.23 27.06 o -27 1 3 229.22 234.86 32.42 o -25 1 3 171.26 171.06 26.68 o -23 1 3 319.28 353.27 46.45 o -21 1 3 33.76 18.16 13.23 o -19 1 3 301.35 287.46 20.66 o -17 1 3 2916.94 2992.14 68.73 o -15 1 3 69.80 73.67 9.88 o -13 1 3 2798.86 2906.19 64.26 o -11 1 3 916.22 883.07 23.34 o -9 1 3 297.97 267.58 9.21 o -7 1 3 5669.87 5570.11 112.98 o -5 1 3 836.12 808.46 20.42 o -3 1 3 2280.07 2138.86 44.74 o -1 1 3 3304.34 3207.34 67.10 o 1 1 3 6928.65 6715.37 121.81 o 3 1 3 11408.42 11706.51 288.83 o 5 1 3 960.16 958.57 28.35 o 7 1 3 18.70 21.14 4.90 o 9 1 3 3031.45 3404.99 153.55 o 11 1 3 7.48 9.34 5.31 o 13 1 3 487.04 488.29 16.98 o 15 1 3 28.26 9.17 6.77 o 17 1 3 362.28 388.36 69.60 o 19 1 3 1.17 -10.54 8.72 o 21 1 3 0.55 0.43 11.76 o 23 1 3 682.98 673.02 31.18 o 25 1 3 430.01 490.08 133.01 o 27 1 3 241.19 266.82 36.43 o 29 1 3 40.08 12.27 29.19 o 31 1 3 48.29 91.47 38.69 o -30 2 3 39.10 60.88 26.82 o -28 2 3 2.30 15.01 21.85 o -26 2 3 16.47 -12.17 17.32 o -24 2 3 52.05 19.76 17.65 o -22 2 3 301.81 278.78 34.45 o -20 2 3 10.40 -6.84 13.90 o -18 2 3 42.32 39.41 15.60 o -16 2 3 459.22 409.78 29.47 o -14 2 3 217.10 230.95 31.99 o -12 2 3 5632.13 5963.80 123.57 o -10 2 3 50.20 68.93 15.56 o -8 2 3 4264.64 4417.60 115.37 o -6 2 3 30.65 3.69 5.34 o -4 2 3 11.78 -4.26 5.30 o -2 2 3 1522.50 1539.76 59.19 o 0 2 3 46.33 66.38 11.26 o 2 2 3 1284.21 1300.38 81.56 o 4 2 3 416.52 525.75 39.86 o 6 2 3 479.58 431.96 44.28 o 8 2 3 8511.63 8613.16 585.26 o 10 2 3 509.61 485.86 31.79 o 12 2 3 1.99 -1.62 8.80 o 14 2 3 199.96 231.37 33.76 o 16 2 3 143.52 135.39 19.05 o 18 2 3 2547.95 2336.42 71.54 o 20 2 3 516.10 440.90 26.35 o 22 2 3 105.11 90.11 16.81 o 24 2 3 12.27 -14.56 13.26 o 26 2 3 5.38 3.43 15.13 o 28 2 3 29.50 49.71 26.04 o -27 3 3 6.93 6.21 23.19 o -25 3 3 8.19 7.48 21.95 o -23 3 3 79.70 63.31 27.75 o -21 3 3 372.04 472.41 44.00 o -19 3 3 80.21 65.47 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