#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/66/2206684.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_2206684_Fobs loop_ _publ_author_name 'Arrieta, Antonio F.' 'Mostad., Arvid' _publ_section_title ; Weak hydrogen bonds in 5-(4-methoxyphenyl)-1-phenylpent-4-ene-1,3-dione ; _journal_coeditor_code ER6020 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3011 _journal_page_last o3013 _journal_volume 61 _journal_year 2005 _space_group_IT_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _cell_angle_alpha 90.000 _cell_angle_beta 92.910 _cell_angle_gamma 90.000 _cell_length_a 3.9754 _cell_length_b 9.7895 _cell_length_c 17.9575 _exptl_crystal_F_000 296.00 _reflns_d_resolution_high 0.7495 _[local]_cod_data_source_file er6020Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' sad in P2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 102.82 _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' 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 83.84 80.27 1.16 o 2 0 0 7.78 11.65 0.50 o 3 0 0 61.93 64.71 0.76 o 4 0 0 0.85 0.86 0.26 o 5 0 0 2.15 2.32 0.36 o 1 1 0 5827.59 5451.52 92.83 o 2 1 0 87.25 92.06 0.96 o 3 1 0 42.55 44.97 0.42 o 4 1 0 9.63 10.10 0.26 o 5 1 0 20.66 20.96 0.53 o 0 2 0 3506.91 3422.06 48.51 o 1 2 0 4609.73 4440.40 49.14 o 2 2 0 100.18 104.48 1.09 o 3 2 0 14.87 14.23 0.21 o 4 2 0 55.54 57.82 0.62 o 5 2 0 40.74 42.68 0.67 o 1 3 0 539.53 575.32 5.77 o 2 3 0 144.91 156.46 1.61 o 3 3 0 5.39 5.57 0.27 o 4 3 0 62.07 63.96 0.73 o 5 3 0 87.03 86.65 1.18 o 0 4 0 513.71 525.05 7.45 o 1 4 0 46.51 51.11 0.55 o 2 4 0 396.76 400.32 4.05 o 3 4 0 352.09 348.68 2.93 o 4 4 0 102.39 103.06 1.28 o 5 4 0 9.70 9.69 0.37 o 1 5 0 2.76 1.79 0.10 o 2 5 0 57.26 51.17 0.46 o 3 5 0 197.05 193.50 1.57 o 4 5 0 132.79 130.87 1.45 o 0 6 0 1.05 1.04 0.14 o 1 6 0 290.69 277.00 2.81 o 2 6 0 121.54 117.80 0.98 o 3 6 0 7.49 7.58 0.22 o 4 6 0 13.37 12.05 0.34 o 1 7 0 30.28 28.27 0.30 o 2 7 0 72.82 67.62 0.64 o 3 7 0 80.06 76.80 0.79 o 4 7 0 13.76 11.00 0.30 o 0 8 0 142.02 136.47 1.67 o 1 8 0 79.09 75.99 0.70 o 2 8 0 34.28 35.13 0.41 o 3 8 0 17.08 16.14 0.35 o 4 8 0 22.84 21.46 0.45 o 1 9 0 74.01 73.32 0.99 o 2 9 0 14.93 15.11 0.35 o 3 9 0 15.97 15.08 0.35 o 0 10 0 32.58 34.11 0.56 o 1 10 0 5.30 5.66 0.21 o 2 10 0 4.07 4.11 0.24 o 3 10 0 7.72 8.43 0.32 o 1 11 0 2.42 2.56 0.24 o 2 11 0 5.35 5.27 0.28 o 0 12 0 34.60 35.65 0.83 o 1 12 0 10.78 10.33 0.39 o 2 12 0 16.21 19.36 0.57 o -5 0 1 24.75 25.13 0.59 o -4 0 1 4.28 3.68 0.29 o -3 0 1 41.65 43.28 0.56 o -2 0 1 729.29 759.73 12.98 o -1 0 1 368.69 344.93 6.13 o 0 0 1 6.60 -0.02 0.02 o 1 0 1 474.92 471.46 6.69 o 2 0 1 105.91 106.64 1.56 o 3 0 1 54.32 53.27 0.99 o 4 0 1 28.42 27.37 0.54 o 5 0 1 9.94 9.56 0.45 o -5 1 1 19.43 19.43 0.43 o -4 1 1 17.40 17.67 0.32 o -3 1 1 49.65 52.63 0.46 o -2 1 1 894.31 910.75 9.91 o -1 1 1 10571.84 9824.64 185.20 o 0 1 1 146.95 148.95 1.65 o 1 1 1 1474.33 1429.39 14.30 o 2 1 1 117.61 115.91 1.12 o 3 1 1 17.36 18.33 0.25 o 4 1 1 2.91 2.32 0.18 o 5 1 1 11.56 12.00 0.35 o -5 2 1 1.85 2.06 0.29 o -4 2 1 20.89 21.97 0.35 o -3 2 1 20.41 21.26 0.28 o -2 2 1 1451.97 1444.55 14.43 o -1 2 1 2294.47 2165.92 21.61 o 0 2 1 2765.29 2703.40 28.45 o 1 2 1 1488.77 1425.37 18.52 o 2 2 1 46.09 45.83 0.51 o 3 2 1 10.97 10.99 0.21 o 4 2 1 40.11 40.80 0.50 o 5 2 1 5.64 5.73 0.52 o -5 3 1 45.99 47.19 0.92 o -4 3 1 72.82 70.39 0.74 o -3 3 1 100.66 98.58 0.89 o -2 3 1 2076.61 2112.47 21.10 o -1 3 1 318.20 329.89 3.33 o 0 3 1 403.05 396.74 4.80 o 1 3 1 219.29 211.59 2.15 o 2 3 1 371.24 393.82 3.98 o 3 3 1 106.88 104.19 0.92 o 4 3 1 12.26 12.14 0.30 o 5 3 1 45.44 47.06 0.77 o -5 4 1 36.75 36.17 0.67 o -4 4 1 20.78 21.95 0.37 o -3 4 1 11.56 13.03 0.49 o -2 4 1 741.72 759.64 7.62 o -1 4 1 917.58 961.91 9.64 o 0 4 1 28.67 34.47 0.42 o 1 4 1 59.30 68.71 0.73 o 2 4 1 358.31 365.43 3.70 o 3 4 1 94.07 91.54 0.85 o 4 4 1 78.47 79.56 0.88 o 5 4 1 3.05 3.23 0.31 o -4 5 1 68.59 70.75 0.82 o -3 5 1 572.47 568.88 4.74 o -2 5 1 6.53 7.05 0.18 o -1 5 1 22.99 22.41 0.29 o 0 5 1 149.08 155.92 1.59 o 1 5 1 164.11 176.03 1.80 o 2 5 1 14.98 10.77 0.17 o 3 5 1 9.19 8.61 0.27 o 4 5 1 41.90 42.91 0.74 o -4 6 1 50.05 50.87 0.60 o -3 6 1 43.89 42.40 0.46 o -2 6 1 68.52 74.67 0.65 o -1 6 1 187.27 199.16 2.26 o 0 6 1 61.35 67.24 0.72 o 1 6 1 40.33 44.01 0.50 o 2 6 1 279.80 276.81 2.10 o 3 6 1 266.14 270.39 2.30 o 4 6 1 78.89 74.52 1.06 o -4 7 1 8.90 6.88 0.26 o -3 7 1 5.19 5.94 0.21 o -2 7 1 140.32 137.71 1.31 o -1 7 1 58.05 57.24 0.54 o 0 7 1 89.52 84.19 0.76 o 1 7 1 128.74 131.55 1.09 o 2 7 1 19.26 20.63 0.26 o 3 7 1 156.19 157.63 1.47 o 4 7 1 34.09 35.15 0.49 o -4 8 1 2.21 2.34 0.26 o -3 8 1 3.90 4.24 0.20 o -2 8 1 2.33 1.96 0.15 o -1 8 1 24.36 23.37 0.36 o 0 8 1 96.19 98.29 0.83 o 1 8 1 128.87 120.35 1.12 o 2 8 1 269.47 279.78 2.51 o 3 8 1 10.87 11.92 0.30 o 4 8 1 19.48 20.52 0.45 o -3 9 1 19.43 20.38 0.38 o -2 9 1 2.86 2.87 0.19 o -1 9 1 40.51 42.78 0.52 o 0 9 1 82.72 78.34 0.75 o 1 9 1 72.51 73.78 0.74 o 2 9 1 17.39 18.40 0.66 o 3 9 1 65.19 67.01 0.77 o -3 10 1 6.22 5.60 0.28 o -2 10 1 21.44 23.16 0.43 o -1 10 1 41.89 43.32 0.54 o 0 10 1 93.96 93.64 0.85 o 1 10 1 4.78 3.86 0.20 o 2 10 1 12.42 12.78 0.36 o 3 10 1 66.22 65.94 0.99 o -2 11 1 68.81 69.38 0.87 o -1 11 1 3.20 2.96 0.21 o 0 11 1 41.87 41.95 0.47 o 1 11 1 5.92 5.82 0.24 o 2 11 1 1.48 0.91 0.25 o -2 12 1 24.97 26.28 0.81 o -1 12 1 53.18 55.68 0.85 o 0 12 1 7.02 7.69 0.28 o 1 12 1 5.17 5.86 0.27 o 2 12 1 12.07 16.83 0.54 o 0 13 1 0.57 0.32 0.31 o -5 0 2 15.76 16.28 0.52 o -4 0 2 5.92 6.19 0.32 o -3 0 2 68.35 78.37 0.90 o -2 0 2 17.46 24.81 0.43 o -1 0 2 996.64 953.91 13.50 o 0 0 2 30.32 31.64 0.57 o 1 0 2 22.07 20.06 0.33 o 2 0 2 0.09 0.31 0.13 o 3 0 2 170.16 171.87 1.70 o 4 0 2 26.48 27.68 0.56 o 5 0 2 4.52 4.42 0.38 o -5 1 2 19.23 19.82 0.47 o -4 1 2 73.61 73.97 0.81 o -3 1 2 0.52 0.72 0.11 o -2 1 2 305.13 316.96 3.20 o -1 1 2 771.66 747.54 7.50 o 0 1 2 1297.94 1253.14 13.66 o 1 1 2 241.43 223.05 2.37 o 2 1 2 88.23 84.11 0.88 o 3 1 2 25.94 26.07 0.29 o 4 1 2 2.39 3.19 0.19 o 5 1 2 36.52 36.18 0.62 o -5 2 2 70.61 71.02 0.92 o -4 2 2 30.72 31.88 0.65 o -3 2 2 201.04 210.07 1.81 o -2 2 2 906.48 969.52 9.71 o -1 2 2 530.79 546.12 5.49 o 0 2 2 1183.38 1141.76 12.42 o 1 2 2 366.42 364.96 4.08 o 2 2 2 69.08 74.60 0.79 o 3 2 2 12.52 12.12 0.22 o 4 2 2 42.99 45.14 0.54 o 5 2 2 0.58 0.73 0.29 o -5 3 2 12.51 12.72 0.43 o -4 3 2 2.13 1.80 0.30 o -3 3 2 765.11 762.56 6.42 o -2 3 2 567.00 570.96 5.94 o -1 3 2 428.89 465.84 4.68 o 0 3 2 17.88 19.89 0.23 o 1 3 2 235.59 252.07 2.55 o 2 3 2 118.04 128.11 2.10 o 3 3 2 71.36 73.03 0.68 o 4 3 2 47.48 48.86 0.60 o 5 3 2 27.63 29.26 0.82 o -5 4 2 14.31 13.17 0.45 o -4 4 2 232.41 225.37 2.09 o -3 4 2 318.67 328.65 2.63 o -2 4 2 267.57 274.12 3.11 o -1 4 2 115.22 123.25 1.27 o 0 4 2 68.25 76.49 0.80 o 1 4 2 80.47 85.77 0.90 o 2 4 2 223.10 231.22 2.36 o 3 4 2 111.16 107.71 0.97 o 4 4 2 102.25 102.52 1.48 o 5 4 2 2.18 2.14 0.85 o -4 5 2 44.33 43.53 0.66 o -3 5 2 298.93 298.09 2.52 o -2 5 2 123.45 131.26 2.01 o -1 5 2 95.34 105.55 1.10 o 0 5 2 403.04 474.83 5.02 o 1 5 2 145.63 143.76 1.48 o 2 5 2 77.05 74.88 0.61 o 3 5 2 281.86 277.65 2.35 o 4 5 2 8.55 9.30 0.29 o -4 6 2 171.48 159.45 1.40 o -3 6 2 47.98 47.99 0.54 o -2 6 2 104.83 98.89 0.88 o -1 6 2 8.13 10.10 0.19 o 0 6 2 168.28 204.87 2.09 o 1 6 2 13.35 17.83 0.26 o 2 6 2 343.24 327.23 2.63 o 3 6 2 35.14 34.20 0.41 o 4 6 2 25.06 25.69 0.45 o -4 7 2 53.22 50.80 0.61 o -3 7 2 33.13 32.05 0.40 o -2 7 2 19.76 16.48 0.26 o -1 7 2 8.31 8.26 0.19 o 0 7 2 44.19 45.47 0.47 o 1 7 2 697.08 717.96 5.67 o 2 7 2 270.70 266.37 2.26 o 3 7 2 33.21 33.09 0.64 o 4 7 2 69.78 69.28 0.99 o -4 8 2 2.69 3.27 0.25 o -3 8 2 1.06 0.73 0.21 o -2 8 2 9.60 8.66 0.20 o -1 8 2 2.44 2.22 0.14 o 0 8 2 297.46 293.48 2.49 o 1 8 2 220.95 217.14 1.97 o 2 8 2 346.09 348.27 3.31 o 3 8 2 3.82 4.70 0.22 o 4 8 2 2.08 1.05 0.26 o -3 9 2 29.36 30.22 0.45 o -2 9 2 2.26 2.34 0.19 o -1 9 2 7.12 7.85 0.26 o 0 9 2 23.51 22.46 0.30 o 1 9 2 314.34 311.22 2.79 o 2 9 2 0.98 0.82 0.20 o 3 9 2 26.17 26.05 0.50 o -3 10 2 9.54 9.98 0.40 o -2 10 2 4.64 4.11 0.21 o -1 10 2 89.87 85.93 0.93 o 0 10 2 15.52 14.49 0.27 o 1 10 2 29.89 29.21 0.42 o 2 10 2 30.97 32.14 1.02 o 3 10 2 4.88 4.97 0.27 o -2 11 2 37.65 39.42 0.60 o -1 11 2 116.75 112.01 1.18 o 0 11 2 12.90 13.45 0.38 o 1 11 2 21.55 22.88 0.41 o 2 11 2 7.81 9.83 0.42 o -2 12 2 11.38 11.50 0.45 o -1 12 2 41.73 44.72 0.60 o 0 12 2 9.70 9.81 0.27 o 1 12 2 4.60 5.65 0.28 o 2 12 2 44.47 48.07 0.86 o 0 13 2 5.93 6.34 0.36 o -5 0 3 3.53 3.99 0.53 o -4 0 3 13.16 14.78 0.45 o -3 0 3 76.59 84.85 0.97 o -2 0 3 48.43 49.18 0.95 o -1 0 3 493.05 515.71 7.31 o 0 0 3 170.09 177.21 2.52 o 1 0 3 97.27 90.29 1.31 o 2 0 3 124.12 128.81 2.30 o 3 0 3 39.96 39.49 0.78 o 4 0 3 90.03 89.31 1.66 o 5 0 3 22.25 21.63 0.72 o -5 1 3 13.16 13.53 0.38 o -4 1 3 27.37 29.37 0.41 o -3 1 3 56.59 56.66 0.51 o -2 1 3 15.38 19.35 0.36 o -1 1 3 196.44 197.41 2.22 o 0 1 3 955.72 944.00 9.46 o 1 1 3 659.79 672.77 8.05 o 2 1 3 102.73 107.77 1.12 o 3 1 3 94.03 101.81 0.96 o 4 1 3 48.01 49.11 0.52 o 5 1 3 26.92 27.11 0.54 o -5 2 3 34.49 34.78 0.59 o -4 2 3 59.82 61.28 0.66 o -3 2 3 42.51 41.76 0.41 o -2 2 3 327.60 361.59 3.65 o -1 2 3 383.19 385.93 4.32 o 0 2 3 75.84 79.86 0.83 o 1 2 3 394.72 428.17 5.19 o 2 2 3 194.94 206.39 2.10 o 3 2 3 23.54 22.52 0.29 o 4 2 3 90.56 92.06 1.14 o 5 2 3 90.17 88.44 1.25 o -5 3 3 13.62 12.04 0.52 o -4 3 3 10.59 11.20 0.28 o -3 3 3 68.91 72.34 0.64 o -2 3 3 51.50 54.93 0.60 o -1 3 3 706.67 747.46 7.50 o 0 3 3 889.30 888.51 8.91 o 1 3 3 282.30 304.28 3.07 o 2 3 3 111.12 110.97 1.16 o 3 3 3 13.32 13.22 0.23 o 4 3 3 27.58 28.79 0.47 o 5 3 3 2.64 2.36 0.30 o -5 4 3 1.94 1.93 0.35 o -4 4 3 142.72 139.23 1.34 o -3 4 3 40.45 39.49 0.40 o -2 4 3 14.40 19.02 0.40 o -1 4 3 684.95 795.15 7.98 o 0 4 3 189.40 203.97 2.07 o 1 4 3 155.43 165.32 1.69 o 2 4 3 4.17 4.12 0.24 o 3 4 3 54.48 53.16 0.50 o 4 4 3 43.08 44.89 0.59 o -4 5 3 137.94 129.57 1.58 o -3 5 3 168.28 162.53 1.34 o -2 5 3 0.52 1.20 0.16 o -1 5 3 382.20 436.89 4.40 o 0 5 3 461.14 504.95 5.21 o 1 5 3 242.09 235.93 2.73 o 2 5 3 32.71 27.20 0.30 o 3 5 3 193.51 195.04 1.69 o 4 5 3 8.24 7.63 0.26 o -4 6 3 73.29 67.43 0.84 o -3 6 3 33.84 33.31 0.43 o -2 6 3 33.35 30.66 0.32 o -1 6 3 89.85 106.80 1.32 o 0 6 3 501.54 549.26 5.53 o 1 6 3 27.11 26.63 0.37 o 2 6 3 290.34 287.24 2.28 o 3 6 3 58.35 58.97 0.61 o 4 6 3 16.89 16.12 0.37 o -4 7 3 86.83 88.86 0.90 o -3 7 3 0.05 -0.06 0.16 o -2 7 3 50.24 45.48 0.47 o -1 7 3 37.90 37.88 0.42 o 0 7 3 30.30 40.75 0.41 o 1 7 3 278.88 265.29 2.24 o 2 7 3 117.90 115.52 0.99 o 3 7 3 17.08 17.88 0.36 o 4 7 3 4.04 3.48 0.28 o -4 8 3 1.32 0.91 0.23 o -3 8 3 31.05 30.49 0.43 o -2 8 3 0.77 1.03 0.15 o -1 8 3 0.69 0.49 0.14 o 0 8 3 65.21 63.41 0.57 o 1 8 3 369.67 353.41 3.20 o 2 8 3 66.37 65.25 0.72 o 3 8 3 17.93 19.62 0.43 o 4 8 3 11.49 12.05 0.42 o -3 9 3 14.37 15.95 0.36 o -2 9 3 13.31 12.70 0.28 o -1 9 3 97.68 91.14 0.84 o 0 9 3 349.06 338.68 2.82 o 1 9 3 120.81 119.02 1.13 o 2 9 3 34.28 34.83 0.47 o 3 9 3 1.45 1.00 0.22 o -3 10 3 7.76 9.32 0.36 o -2 10 3 48.47 46.96 0.59 o -1 10 3 11.15 11.07 0.38 o 0 10 3 341.54 337.96 2.83 o 1 10 3 95.70 97.10 0.95 o 2 10 3 32.86 35.96 0.55 o 3 10 3 1.14 1.60 0.28 o -2 11 3 45.70 45.19 0.59 o -1 11 3 92.93 90.99 0.99 o 0 11 3 91.76 90.82 0.91 o 1 11 3 16.39 16.85 0.39 o 2 11 3 5.33 6.45 0.29 o -2 12 3 22.86 24.19 0.60 o -1 12 3 42.26 42.91 0.59 o 0 12 3 5.30 5.67 0.25 o 1 12 3 5.41 5.68 0.42 o -5 0 4 35.44 39.82 0.80 o -4 0 4 12.63 14.26 0.56 o -3 0 4 34.24 39.85 0.62 o -2 0 4 50.96 49.66 0.77 o -1 0 4 18.05 17.63 0.29 o 0 0 4 115.73 111.03 2.55 o 1 0 4 358.63 365.37 8.18 o 2 0 4 79.55 85.35 1.27 o 3 0 4 169.03 173.63 2.09 o 4 0 4 68.48 67.97 0.93 o 5 0 4 0.10 -0.20 0.38 o -5 1 4 2.62 2.39 0.27 o -4 1 4 5.28 6.46 0.27 o -3 1 4 47.13 50.49 0.51 o -2 1 4 159.10 160.34 1.64 o -1 1 4 107.42 108.68 1.21 o 0 1 4 103.72 102.96 1.27 o 1 1 4 148.46 144.60 1.62 o 2 1 4 562.45 561.81 6.34 o 3 1 4 192.72 204.35 1.72 o 4 1 4 28.03 28.95 0.38 o 5 1 4 23.06 25.27 0.62 o -5 2 4 3.63 4.61 0.31 o -4 2 4 14.19 13.77 0.30 o -3 2 4 113.94 125.66 1.04 o -2 2 4 333.08 357.00 3.92 o -1 2 4 414.42 414.54 4.63 o 0 2 4 60.81 63.92 1.07 o 1 2 4 24.27 22.36 0.26 o 2 2 4 125.48 142.14 2.13 o 3 2 4 31.44 31.06 0.44 o 4 2 4 9.84 11.03 0.45 o 5 2 4 8.68 9.19 0.54 o -5 3 4 32.10 31.75 1.00 o -4 3 4 3.25 3.51 0.23 o -3 3 4 76.35 82.36 0.67 o -2 3 4 208.68 237.18 2.99 o -1 3 4 235.83 268.54 4.22 o 0 3 4 628.90 644.00 7.45 o 1 3 4 1.34 1.54 0.08 o 2 3 4 17.39 20.74 0.32 o 3 3 4 41.70 45.00 0.52 o 4 3 4 60.27 60.79 0.68 o 5 3 4 0.36 0.72 0.29 o -5 4 4 5.20 4.79 0.37 o -4 4 4 15.06 13.14 0.31 o -3 4 4 4.20 4.17 0.15 o -2 4 4 426.10 492.66 5.53 o -1 4 4 461.02 479.11 7.14 o 0 4 4 59.68 68.07 0.78 o 1 4 4 38.60 40.90 0.46 o 2 4 4 63.62 62.91 0.58 o 3 4 4 152.04 148.05 1.22 o 4 4 4 16.61 17.11 0.36 o -4 5 4 2.95 2.53 0.21 o -3 5 4 88.04 83.40 0.77 o -2 5 4 107.08 114.45 1.15 o -1 5 4 1.13 0.43 0.09 o 0 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