#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:04:45 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180955 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/35/2203585.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_2203585_Fobs loop_ _publ_author_name 'Xia, Chun-Nian' 'Hu, Wei-Xiao' 'Rao, Guo-Wu' _publ_section_title ; Ethyl 3-(3,4-dihydroxyphenyl)-2-propenoate ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o913 _journal_page_last o914 _journal_volume 60 _journal_year 2004 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 91.510 _cell_angle_gamma 90.000 _cell_length_a 6.6590 _cell_length_b 5.8110 _cell_length_c 25.9920 _exptl_crystal_F_000 440.00 _reflns_d_resolution_high 0.8357 _cod_data_source_file cv6303Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' HU29 10*12*14 2004.3.21 CMQ 26/50' _shelx_refln_list_code 4 _shelx_f_calc_maximum 145.15 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 1 0 0 1335.77 1341.05 3.13 o 2 0 0 1198.13 1182.69 7.38 o 3 0 0 789.09 771.82 4.19 o 4 0 0 58.77 63.77 2.49 o 5 0 0 196.87 201.32 3.12 o 6 0 0 965.48 955.92 16.72 o 7 0 0 40.37 41.68 1.03 o 1 1 0 1612.48 1469.89 11.12 o 2 1 0 110.69 98.48 1.58 o 3 1 0 269.99 275.86 2.34 o 4 1 0 1120.08 1163.52 14.33 o 5 1 0 339.07 346.17 4.08 o 6 1 0 106.56 106.23 1.62 o 7 1 0 5.58 5.92 0.61 o 0 2 0 15.61 9.70 0.43 o 1 2 0 43.21 48.71 1.82 o 2 2 0 442.85 503.18 19.72 o 3 2 0 41.42 37.76 2.17 o 4 2 0 634.93 665.75 13.24 o 5 2 0 309.51 304.61 6.30 o 6 2 0 50.77 50.04 1.28 o 7 2 0 0.05 0.51 1.47 o 1 3 0 0.96 2.96 0.35 o 2 3 0 221.01 206.54 7.33 o 3 3 0 57.64 50.24 2.50 o 4 3 0 1.08 1.60 1.09 o 5 3 0 1.84 1.33 0.73 o 6 3 0 30.22 30.30 1.18 o 7 3 0 2.98 3.49 1.54 o 0 4 0 5.21 4.50 0.62 o 1 4 0 171.74 163.67 2.68 o 2 4 0 511.67 533.97 10.29 o 3 4 0 2.04 3.13 0.61 o 4 4 0 270.32 264.15 6.34 o 5 4 0 24.19 24.53 1.03 o 6 4 0 64.14 66.09 3.03 o 1 5 0 56.17 53.59 1.09 o 2 5 0 23.55 23.82 0.72 o 3 5 0 0.97 -0.95 1.42 o 4 5 0 20.33 20.12 1.18 o 5 5 0 0.26 -2.72 2.84 o 0 6 0 808.66 877.29 10.78 o 1 6 0 16.91 17.33 0.78 o 2 6 0 9.38 10.56 1.04 o 3 6 0 28.30 29.03 0.90 o 4 6 0 0.33 0.35 1.61 o -7 1 1 51.04 60.62 1.26 o -6 1 1 789.24 839.88 15.42 o -5 1 1 0.05 0.54 1.18 o -4 1 1 436.77 451.90 3.91 o -3 1 1 154.04 168.07 2.14 o -2 1 1 331.74 326.00 4.38 o -1 1 1 1518.72 1398.55 11.36 o 0 1 1 3191.10 2808.51 37.75 o 1 1 1 97.65 104.43 3.31 o 2 1 1 17.72 18.18 0.39 o 3 1 1 163.28 179.93 5.21 o 4 1 1 162.41 178.00 2.64 o 5 1 1 139.78 136.20 3.54 o 6 1 1 19.20 18.40 0.74 o 7 1 1 100.10 110.93 2.26 o -7 2 1 14.78 15.49 1.16 o -6 2 1 83.77 82.75 2.58 o -5 2 1 26.34 29.12 1.04 o -4 2 1 86.38 89.63 2.65 o -3 2 1 294.75 258.81 4.11 o -2 2 1 391.55 430.63 4.48 o -1 2 1 1.10 1.11 0.95 o 0 2 1 247.44 223.07 2.82 o 1 2 1 1409.17 1355.89 6.91 o 2 2 1 315.42 341.24 3.97 o 3 2 1 403.37 412.67 4.97 o 4 2 1 546.75 543.42 6.44 o 5 2 1 304.75 294.58 5.62 o 6 2 1 2.95 1.04 2.04 o 7 2 1 0.25 0.75 2.26 o -7 3 1 2.83 3.70 2.41 o -6 3 1 2.19 2.32 2.09 o -5 3 1 54.87 52.32 1.65 o -4 3 1 0.58 0.90 1.59 o -3 3 1 101.94 100.67 2.73 o -2 3 1 2623.84 2868.53 13.16 o -1 3 1 22.55 25.02 0.69 o 0 3 1 288.47 261.10 3.79 o 1 3 1 257.34 230.40 3.61 o 2 3 1 326.87 342.27 4.80 o 3 3 1 45.85 48.56 1.33 o 4 3 1 0.02 0.32 1.61 o 5 3 1 76.08 67.45 1.44 o 6 3 1 6.87 8.60 0.94 o 7 3 1 1.24 2.84 2.41 o -6 4 1 70.46 71.71 2.32 o -5 4 1 0.62 -1.61 2.01 o -4 4 1 189.45 175.46 4.78 o -3 4 1 70.85 72.36 2.09 o -2 4 1 44.20 46.53 1.41 o -1 4 1 24.90 22.47 0.81 o 0 4 1 37.18 38.06 1.16 o 1 4 1 165.87 174.54 3.86 o 2 4 1 1.03 0.95 1.54 o 3 4 1 0.04 -1.68 1.68 o 4 4 1 47.90 44.03 1.26 o 5 4 1 3.37 2.64 2.19 o 6 4 1 27.30 24.94 1.31 o -5 5 1 0.22 0.13 2.33 o -4 5 1 18.95 16.31 1.08 o -3 5 1 12.84 9.15 0.91 o -2 5 1 1.64 0.76 1.84 o -1 5 1 20.50 20.94 0.96 o 0 5 1 135.22 140.03 4.10 o 1 5 1 85.42 84.46 2.61 o 2 5 1 0.19 1.41 1.83 o 3 5 1 73.02 68.89 2.12 o 4 5 1 9.74 9.88 0.97 o 5 5 1 0.30 -0.50 2.23 o -4 6 1 2.78 1.10 2.45 o -3 6 1 5.43 7.69 0.99 o -2 6 1 18.42 20.48 1.10 o -1 6 1 23.51 29.23 1.21 o 0 6 1 70.27 70.44 2.02 o 1 6 1 4.48 3.27 2.26 o 2 6 1 2.81 2.00 2.08 o 3 6 1 16.35 9.65 1.09 o 4 6 1 9.63 11.98 1.15 o -7 0 2 4.34 4.19 0.93 o -6 0 2 15.61 16.41 1.01 o -5 0 2 49.37 50.76 1.55 o -4 0 2 0.18 0.47 1.32 o -3 0 2 22.31 20.49 0.61 o -2 0 2 6607.76 6363.09 65.63 o -1 0 2 1155.44 1089.37 4.20 o 0 0 2 1074.99 1105.89 13.25 o 1 0 2 6315.01 6947.94 50.88 o 2 0 2 17.12 22.05 0.71 o 3 0 2 51.95 68.76 1.91 o 4 0 2 61.59 57.38 1.67 o 5 0 2 162.00 171.76 4.17 o 6 0 2 153.08 154.27 4.57 o 7 0 2 11.27 7.42 1.03 o -7 1 2 3.79 3.95 0.69 o -6 1 2 641.32 665.85 9.17 o -5 1 2 168.71 173.96 10.19 o -4 1 2 49.11 55.15 1.16 o -3 1 2 25.11 34.52 0.86 o -2 1 2 15.81 15.46 1.36 o -1 1 2 529.62 518.27 2.47 o 0 1 2 3123.90 2790.52 33.48 o 1 1 2 662.99 643.63 16.98 o 2 1 2 409.50 433.76 2.79 o 3 1 2 12.42 12.66 0.40 o 4 1 2 22.56 30.28 0.64 o 5 1 2 37.69 39.29 0.83 o 6 1 2 0.46 1.58 2.00 o 7 1 2 119.75 117.41 4.77 o -7 2 2 0.00 1.51 2.27 o -6 2 2 88.65 93.64 2.72 o -5 2 2 167.05 164.80 4.43 o -4 2 2 50.84 47.12 1.44 o -3 2 2 17.46 14.56 0.62 o -2 2 2 69.67 72.37 2.05 o -1 2 2 648.20 665.18 4.98 o 0 2 2 70.99 60.93 1.75 o 1 2 2 765.91 713.08 5.09 o 2 2 2 97.69 82.62 2.17 o 3 2 2 236.42 248.54 4.03 o 4 2 2 210.75 204.96 4.25 o 5 2 2 61.24 62.53 1.89 o 6 2 2 69.25 68.53 1.98 o 7 2 2 51.91 51.86 1.62 o -7 3 2 0.91 1.75 1.01 o -6 3 2 3.85 1.86 2.06 o -5 3 2 37.00 34.78 1.14 o -4 3 2 72.95 66.99 2.10 o -3 3 2 68.09 68.92 2.01 o -2 3 2 171.01 167.94 3.55 o -1 3 2 28.92 27.95 0.81 o 0 3 2 31.60 20.89 0.65 o 1 3 2 742.19 743.42 6.29 o 2 3 2 235.77 235.06 4.06 o 3 3 2 0.82 0.86 0.58 o 4 3 2 3.98 1.91 1.73 o 5 3 2 29.42 25.34 1.09 o 6 3 2 22.85 25.01 1.13 o 7 3 2 0.24 0.27 2.43 o -6 4 2 16.16 15.19 1.24 o -5 4 2 95.35 99.14 3.11 o -4 4 2 0.70 -1.12 1.84 o -3 4 2 6.13 1.18 2.00 o -2 4 2 12.95 10.09 0.77 o -1 4 2 23.78 23.34 0.82 o 0 4 2 645.78 613.87 6.70 o 1 4 2 39.78 35.05 1.15 o 2 4 2 0.79 1.18 1.48 o 3 4 2 0.63 2.48 1.70 o 4 4 2 0.80 1.19 0.76 o 5 4 2 22.02 23.18 1.11 o 6 4 2 49.46 50.02 1.55 o -5 5 2 2.01 0.39 2.16 o -4 5 2 26.18 20.53 1.10 o -3 5 2 1.15 0.94 2.01 o -2 5 2 9.59 10.72 0.89 o -1 5 2 6.80 7.00 0.82 o 0 5 2 449.31 473.54 7.11 o 1 5 2 15.57 13.84 0.91 o 2 5 2 1.00 0.47 1.66 o 3 5 2 123.79 105.05 3.12 o 4 5 2 79.80 83.51 2.31 o 5 5 2 49.95 55.55 1.71 o -4 6 2 1.60 0.97 2.25 o -3 6 2 2.84 2.28 2.22 o -2 6 2 16.65 20.33 1.10 o -1 6 2 18.32 23.90 1.19 o 0 6 2 0.46 1.44 2.20 o 1 6 2 149.89 156.37 4.43 o 2 6 2 3.50 4.49 0.88 o 3 6 2 0.39 1.63 0.94 o -7 1 3 95.85 103.92 2.18 o -6 1 3 70.72 72.76 1.54 o -5 1 3 152.59 143.07 2.76 o -4 1 3 35.51 36.86 0.77 o -3 1 3 98.34 102.76 2.00 o -2 1 3 1132.71 1077.83 13.98 o -1 1 3 524.21 494.73 5.32 o 0 1 3 149.10 146.15 2.37 o 1 1 3 840.88 832.41 4.31 o 2 1 3 152.64 150.93 1.78 o 3 1 3 58.90 59.78 2.05 o 4 1 3 38.56 37.26 1.14 o 5 1 3 11.45 11.46 1.08 o 6 1 3 2.55 1.89 1.31 o 7 1 3 81.41 78.35 1.64 o -7 2 3 0.99 -0.48 2.09 o -6 2 3 102.57 97.23 2.98 o -5 2 3 31.03 30.49 1.03 o -4 2 3 75.54 82.33 2.17 o -3 2 3 109.39 121.30 3.00 o -2 2 3 392.56 409.50 4.44 o -1 2 3 236.43 232.49 3.13 o 0 2 3 0.52 1.05 0.99 o 1 2 3 452.25 458.52 4.18 o 2 2 3 283.42 301.24 3.79 o 3 2 3 1.03 1.54 1.23 o 4 2 3 37.85 37.64 0.98 o 5 2 3 605.16 602.35 7.73 o 6 2 3 7.49 7.81 0.90 o 7 2 3 54.80 58.88 1.84 o -7 3 3 6.16 7.49 1.12 o -6 3 3 0.18 -1.33 1.93 o -5 3 3 16.50 13.91 0.99 o -4 3 3 0.32 -1.69 1.69 o -3 3 3 60.32 63.98 1.77 o -2 3 3 124.23 122.67 3.04 o -1 3 3 630.52 603.94 5.82 o 0 3 3 35.71 36.95 1.13 o 1 3 3 1.35 -0.15 1.29 o 2 3 3 307.99 290.21 4.41 o 3 3 3 9.95 9.64 0.69 o 4 3 3 54.40 50.11 1.65 o 5 3 3 617.65 606.07 8.35 o 6 3 3 0.22 0.93 2.07 o 7 3 3 9.85 10.55 1.12 o -6 4 3 55.05 60.92 1.94 o -5 4 3 54.91 55.86 1.71 o -4 4 3 188.99 155.87 4.61 o -3 4 3 122.93 120.91 3.35 o -2 4 3 22.40 15.77 0.85 o -1 4 3 145.07 138.81 3.64 o 0 4 3 5.65 7.15 0.68 o 1 4 3 180.73 184.70 4.00 o 2 4 3 12.00 14.18 0.78 o 3 4 3 27.16 22.55 0.96 o 4 4 3 10.02 11.85 0.88 o 5 4 3 55.89 55.16 1.78 o 6 4 3 17.23 19.50 1.25 o -5 5 3 0.90 1.97 2.22 o -4 5 3 1.02 -1.57 2.14 o -3 5 3 0.12 2.71 1.83 o -2 5 3 13.68 13.36 0.89 o -1 5 3 52.31 54.23 1.60 o 0 5 3 109.67 121.45 3.52 o 1 5 3 2.01 1.62 1.81 o 2 5 3 3.04 2.37 1.79 o 3 5 3 5.83 6.54 0.91 o 4 5 3 54.15 54.00 1.46 o 5 5 3 7.27 7.51 1.13 o -3 6 3 0.00 1.02 2.21 o -2 6 3 1.52 2.85 2.18 o -1 6 3 218.30 240.00 6.00 o 0 6 3 143.67 144.89 4.26 o 1 6 3 11.85 12.55 1.01 o 2 6 3 14.30 14.33 1.02 o 3 6 3 0.30 1.78 2.16 o -7 0 4 0.20 -0.45 2.13 o -6 0 4 47.88 49.91 1.49 o -5 0 4 160.44 168.57 4.17 o -4 0 4 162.81 154.30 3.52 o -3 0 4 319.51 289.05 3.81 o -2 0 4 620.81 627.65 4.58 o -1 0 4 467.95 422.46 3.04 o 0 0 4 327.74 345.94 2.32 o 1 0 4 95.54 90.33 1.64 o 2 0 4 12.28 19.16 0.69 o 3 0 4 5855.58 6757.27 86.43 o 4 0 4 108.14 115.05 3.12 o 5 0 4 16.34 16.58 0.84 o 6 0 4 14.90 19.41 1.00 o 7 0 4 9.57 10.34 1.00 o -7 1 4 17.85 16.92 0.80 o -6 1 4 248.55 252.56 6.51 o -5 1 4 7.81 8.91 0.55 o -4 1 4 255.03 256.02 5.88 o -3 1 4 133.88 131.87 3.73 o -2 1 4 1729.40 1705.45 22.01 o -1 1 4 9094.35 8339.56 145.17 o 0 1 4 1415.66 1397.82 35.36 o 1 1 4 2968.77 2890.95 55.36 o 2 1 4 6.81 3.70 0.36 o 3 1 4 184.21 202.76 2.91 o 4 1 4 648.98 667.56 4.84 o 5 1 4 1050.28 1016.30 6.77 o 6 1 4 63.50 65.63 1.40 o 7 1 4 47.60 44.88 1.04 o -7 2 4 0.54 -2.27 2.27 o -6 2 4 63.17 62.69 1.89 o -5 2 4 12.85 14.72 0.91 o -4 2 4 4.77 1.70 1.66 o -3 2 4 17.04 20.85 0.69 o -2 2 4 144.96 135.34 2.75 o -1 2 4 1284.00 1180.67 6.78 o 0 2 4 646.64 559.75 4.51 o 1 2 4 3739.46 3694.42 11.89 o 2 2 4 710.18 769.42 6.04 o 3 2 4 11.55 17.10 0.65 o 4 2 4 42.32 43.32 1.24 o 5 2 4 1184.78 1176.45 10.92 o 6 2 4 57.75 55.17 1.70 o 7 2 4 31.72 32.21 1.36 o -7 3 4 21.12 21.60 1.34 o -6 3 4 0.07 0.94 2.02 o -5 3 4 0.69 -0.19 2.00 o -4 3 4 36.72 41.84 1.28 o -3 3 4 226.66 203.42 4.23 o -2 3 4 13.54 13.38 0.67 o -1 3 4 168.00 169.31 3.33 o 0 3 4 126.44 109.37 2.69 o 1 3 4 53.61 55.99 1.54 o 2 3 4 31.30 25.72 0.78 o 3 3 4 1.21 2.05 1.51 o 4 3 4 0.61 0.49 1.82 o 5 3 4 24.72 24.18 1.14 o 6 3 4 22.88 23.75 1.17 o 7 3 4 5.03 6.83 1.09 o -6 4 4 41.04 45.02 1.55 o -5 4 4 4.37 5.03 0.91 o -4 4 4 62.72 48.41 1.52 o -3 4 4 74.23 71.00 2.20 o -2 4 4 76.82 73.20 2.14 o -1 4 4 18.74 23.58 0.84 o 0 4 4 33.02 31.05 0.96 o 1 4 4 280.32 290.91 5.03 o 2 4 4 26.57 30.09 0.93 o 3 4 4 13.07 13.36 0.85 o 4 4 4 8.84 6.84 0.87 o 5 4 4 299.03 304.30 6.54 o 6 4 4 15.10 13.84 1.23 o -5 5 4 0.82 2.92 0.97 o -4 5 4 73.28 66.45 2.05 o -3 5 4 24.73 28.69 1.13 o -2 5 4 24.15 25.23 1.00 o -1 5 4 229.55 245.15 5.33 o 0 5 4 62.96 67.56 1.98 o 1 5 4 0.05 2.17 1.63 o 2 5 4 65.16 54.84 1.62 o 3 5 4 253.33 254.33 5.81 o 4 5 4 4.33 5.00 0.93 o 5 5 4 47.46 52.21 1.57 o -3 6 4 0.37 3.71 2.07 o -2 6 4 55.28 57.17 1.73 o -1 6 4 11.15 11.75 1.09 o 0 6 4 94.65 106.10 3.01 o 1 6 4 4.52 5.64 0.94 o 2 6 4 1.61 0.72 2.15 o 3 6 4 78.72 76.17 2.25 o -7 1 5 34.74 32.83 0.92 o -6 1 5 290.85 298.87 4.36 o -5 1 5 0.29 -0.42 1.16 o -4 1 5 13.57 11.36 0.49 o -3 1 5 230.64 258.53 2.68 o -2 1 5 0.02 0.00 1.52 o -1 1 5 21069.01 20738.73 99.54 o 0 1 5 982.01 925.86 30.27 o 1 1 5 366.20 386.60 2.41 o 2 1 5 1699.16 1595.96 85.00 o 3 1 5 1695.36 1736.49 29.36 o 4 1 5 80.78 81.48 1.78 o 5 1 5 211.11 205.26 9.54 o 6 1 5 5.36 5.97 1.66 o 7 1 5 32.46 31.75 0.89 o -7 2 5 0.04 0.64 2.14 o -6 2 5 8.30 9.43 0.98 o -5 2 5 116.74 108.92 3.10 o -4 2 5 38.06 42.11 1.21 o -3 2 5 18.73 20.86 0.72 o -2 2 5 291.05 282.39 3.82 o -1 2 5 1196.65 1138.55 6.84 o 0 2 5 1371.07 1277.57 6.91 o 1 2 5 226.26 225.36 3.16 o 2 2 5 6.16 7.27 0.53 o 3 2 5 235.21 244.09 4.01 o 4 2 5 243.85 234.16 4.64 o 5 2 5 489.39 466.25 7.14 o 6 2 5 216.30 216.40 5.50 o 7 2 5 0.34 2.19 1.96 o -7 3 5 20.98 18.42 1.30 o -6 3 5 15.46 13.45 1.08 o -5 3 5 576.64 552.44 7.94 o -4 3 5 53.22 51.75 1.43 o -3 3 5 20.32 22.15 0.82 o -2 3 5 377.36 355.57 4.90 o -1 3 5 13.30 12.53 0.62 o 0 3 5 112.13 106.68 2.74 o 1 3 5 2465.33 2573.92 12.06 o 2 3 5 65.23 57.18 1.75 o 3 3 5 6.36 2.78 1.67 o 4 3 5 325.30 318.56 5.71 o 5 3 5 126.66 125.97 3.79 o 6 3 5 31.17 26.96 1.22 o 7 3 5 0.74 0.00 2.22 o -6 4 5 20.11 24.49 1.32 o -5 4 5 2.57 3.20 1.97 o -4 4 5 42.32 42.79 1.34 o -3 4 5 155.42 145.09 4.17 o -2 4 5 14.03 13.03 0.78 o -1 4 5 364.96 336.33 5.37 o 0 4 5 218.82 222.49 4.44 o 1 4 5 8.63 7.01 0.71 o 2 4 5 0.00 -1.58 1.58 o 3 4 5 62.25 55.72 1.73 o 4 4 5 32.81 27.55 1.08 o 5 4 5 191.36 189.42 5.45 o 6 4 5 56.05 55.63 1.77 o -5 5 5 2.83 3.32 2.32 o -4 5 5 39.34 29.91 1.21 o -3 5 5 32.69 34.62 1.19 o -2 5 5 34.41 30.52 1.13 o -1 5 5 379.18 385.83 6.52 o 0 5 5 12.29 11.78 0.86 o 1 5 5 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