#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:20:17 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180851 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/82/2018249.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_2018249_Fobs loop_ _publ_author_name 'Kirchner, Michael T.' 'Bl\"aser, Dieter' 'Boese, Roland' 'Thakur, Tejender S.' 'Desiraju, Gautam R.' _publ_section_title ; Weak C---H···O hydrogen bonds in anisaldehyde, salicylaldehyde and cinnamaldehyde ; _journal_coeditor_code FG3222 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o387 _journal_page_last o390 _journal_volume 67 _journal_year 2011 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 4.9702 _cell_length_b 9.0340 _cell_length_c 15.5439 _exptl_crystal_F_000 288.00 _reflns_d_resolution_high 0.8744 _cod_data_source_file fg3222Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' C8 H8 O2 in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 74.24 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -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 1 0 0.03 0.43 1.33 o 2 1 0 148.83 157.17 3.68 o 0 2 0 5020.50 5404.44 46.29 o 1 2 0 143.08 134.43 3.13 o 2 2 0 57.62 58.92 4.21 o 3 2 0 19.97 24.44 2.79 o 2 3 0 354.18 340.55 22.51 o 3 3 0 26.88 27.23 3.40 o 0 4 0 645.17 631.99 11.77 o 1 4 0 66.14 77.22 4.56 o 2 4 0 0.03 -1.53 1.53 o 3 4 0 0.37 -0.17 1.69 o 1 5 0 25.13 33.39 3.03 o 2 5 0 47.61 44.07 3.56 o 3 5 0 175.67 172.35 13.31 o 0 6 0 6.08 1.13 3.02 o 1 6 0 26.65 26.61 3.28 o 2 6 0 96.01 105.87 8.12 o 3 6 0 40.98 43.61 4.52 o 1 7 0 16.74 14.31 3.31 o 2 7 0 72.25 73.42 5.83 o 3 7 0 33.39 30.10 3.73 o 0 8 0 1.55 0.63 3.99 o 1 8 0 3.99 0.84 2.69 o 2 8 0 24.18 27.20 4.04 o 3 8 0 31.19 28.57 3.93 o 1 9 0 49.57 47.88 5.08 o 2 9 0 0.12 -0.96 2.60 o 0 10 0 1.01 3.83 4.51 o 1 10 0 17.93 11.57 3.88 o 1 0 1 206.11 204.05 6.69 o -2 1 1 30.75 37.76 2.24 o -1 1 1 434.18 376.79 30.19 o 0 1 1 6.05 6.63 0.64 o 1 1 1 435.46 264.96 177.67 o 2 1 1 30.58 29.16 2.14 o -3 2 1 132.30 125.41 4.62 o -2 2 1 35.64 35.76 4.12 o -1 2 1 221.23 219.63 5.17 o 0 2 1 1369.75 1452.33 23.60 o 1 2 1 221.66 227.21 24.50 o 2 2 1 35.68 36.31 1.86 o 3 2 1 132.29 147.60 5.17 o -3 3 1 156.20 155.67 7.29 o -2 3 1 227.62 225.95 4.66 o -1 3 1 718.58 757.63 24.91 o 0 3 1 988.18 994.62 9.15 o 1 3 1 718.35 776.05 9.16 o 2 3 1 227.76 276.71 20.49 o 3 3 1 155.87 157.17 12.21 o -3 4 1 19.00 20.32 2.40 o -2 4 1 0.62 3.45 2.24 o -1 4 1 76.38 77.70 3.56 o 0 4 1 85.28 91.93 3.67 o 1 4 1 76.73 77.02 3.59 o 2 4 1 0.62 -1.56 1.56 o 3 4 1 19.02 20.07 3.89 o -3 5 1 235.70 230.60 14.11 o -2 5 1 23.14 28.18 3.10 o -1 5 1 100.92 91.50 6.35 o 0 5 1 578.70 651.95 27.24 o 1 5 1 101.01 101.69 6.41 o 2 5 1 23.19 29.45 3.03 o 3 5 1 235.66 232.51 9.90 o -3 6 1 43.05 46.17 7.41 o -2 6 1 72.39 77.24 4.95 o -1 6 1 37.52 40.52 3.77 o 0 6 1 15.44 17.27 2.87 o 1 6 1 37.47 35.61 3.62 o 2 6 1 72.35 75.39 9.74 o 3 6 1 43.07 44.65 3.89 o -3 7 1 11.23 11.60 3.04 o -2 7 1 190.95 203.30 7.28 o -1 7 1 5.50 4.13 4.36 o 0 7 1 10.26 10.77 3.13 o 1 7 1 5.53 7.04 3.16 o 2 7 1 191.17 188.30 6.83 o 3 7 1 11.26 13.38 3.01 o -3 8 1 38.97 43.00 4.67 o -2 8 1 135.89 125.19 13.22 o -1 8 1 1.73 -1.56 2.49 o 0 8 1 41.28 44.47 4.60 o 1 8 1 1.72 0.55 2.68 o 2 8 1 135.95 131.71 6.37 o 3 8 1 38.96 41.86 4.39 o -2 9 1 35.77 33.46 4.57 o -1 9 1 2.17 0.57 2.94 o 0 9 1 6.69 7.15 3.30 o 1 9 1 2.18 1.75 2.80 o 2 9 1 35.83 31.54 9.04 o -1 10 1 15.82 17.38 4.03 o 0 10 1 4.53 2.99 3.09 o 1 10 1 15.80 14.76 3.78 o 0 0 2 190.85 171.20 3.37 o 1 0 2 15.44 13.83 6.35 o 2 0 2 116.89 114.01 4.38 o -3 1 2 70.02 67.45 3.09 o -2 1 2 304.68 294.44 17.91 o -1 1 2 2801.16 1848.12 651.95 o 0 1 2 2971.01 2969.04 38.93 o 1 1 2 2800.55 2457.85 139.31 o 2 1 2 305.32 304.78 15.12 o -3 2 2 24.90 25.71 2.90 o -2 2 2 117.58 112.06 11.16 o -1 2 2 2480.21 2513.61 183.71 o 0 2 2 182.90 198.89 11.58 o 1 2 2 2479.98 2622.16 62.13 o 2 2 2 117.64 104.76 10.50 o 3 2 2 24.92 32.81 3.49 o -3 3 2 135.09 130.95 9.89 o -2 3 2 550.95 610.91 39.08 o -1 3 2 132.20 143.91 7.28 o 0 3 2 1389.63 1583.07 222.51 o 1 3 2 132.20 128.02 9.32 o 2 3 2 551.33 598.47 59.84 o 3 3 2 135.14 146.28 18.47 o -3 4 2 77.41 29.94 36.80 o -2 4 2 60.91 56.96 7.75 o -1 4 2 173.72 173.44 6.21 o 0 4 2 659.28 684.16 34.50 o 1 4 2 173.69 171.11 4.71 o 2 4 2 61.18 58.51 3.40 o 3 4 2 77.52 34.99 42.87 o -3 5 2 71.45 74.50 8.91 o -2 5 2 43.01 44.37 3.53 o -1 5 2 140.93 143.24 12.28 o 0 5 2 218.20 225.20 6.21 o 1 5 2 140.93 132.09 7.54 o 2 5 2 42.93 44.58 3.66 o 3 5 2 71.54 72.59 4.97 o -3 6 2 87.17 86.89 7.93 o -2 6 2 21.10 21.83 3.31 o -1 6 2 31.12 36.18 3.63 o 0 6 2 35.16 36.34 3.74 o 1 6 2 31.17 27.08 3.41 o 2 6 2 21.04 15.72 4.27 o 3 6 2 87.27 94.57 4.91 o -3 7 2 51.47 52.02 4.56 o -2 7 2 41.46 38.28 4.03 o -1 7 2 22.73 24.93 3.67 o 0 7 2 0.05 0.35 2.45 o 1 7 2 22.66 24.66 3.64 o 2 7 2 41.44 45.26 4.18 o 3 7 2 51.31 55.08 4.40 o -3 8 2 52.52 61.87 5.25 o -2 8 2 14.30 12.96 3.29 o -1 8 2 88.02 78.60 7.37 o 0 8 2 32.62 32.37 6.59 o 1 8 2 87.75 79.88 6.42 o 2 8 2 14.28 15.12 3.31 o 3 8 2 52.49 57.70 7.79 o -2 9 2 27.91 30.68 7.91 o -1 9 2 11.42 11.01 3.33 o 0 9 2 0.30 -1.45 2.57 o 1 9 2 11.42 10.74 3.28 o 2 9 2 27.85 24.37 3.99 o -1 10 2 2.22 -0.30 2.93 o 0 10 2 33.47 31.26 4.59 o 1 10 2 2.21 -1.39 2.78 o 1 0 3 5511.31 5378.82 135.86 o 2 0 3 17.61 18.86 1.08 o 3 0 3 7.00 6.82 1.17 o -3 1 3 18.68 15.37 2.29 o -2 1 3 154.25 158.56 3.98 o -1 1 3 4438.63 4191.99 167.61 o 0 1 3 86.37 79.87 4.13 o 1 1 3 4440.37 4145.38 53.34 o 2 1 3 154.17 179.58 14.91 o 3 1 3 18.68 18.40 2.45 o -3 2 3 37.50 35.60 2.59 o -2 2 3 9.37 7.59 2.18 o -1 2 3 181.98 177.72 12.48 o 0 2 3 332.30 307.92 17.55 o 1 2 3 181.84 176.39 14.13 o 2 2 3 9.38 3.25 3.75 o 3 2 3 37.50 34.99 2.37 o -3 3 3 28.03 31.47 2.50 o -2 3 3 402.23 443.78 6.69 o -1 3 3 76.21 77.81 5.32 o 0 3 3 9.05 10.68 1.78 o 1 3 3 76.23 72.77 3.12 o 2 3 3 402.78 441.20 53.82 o 3 3 3 28.04 30.57 4.51 o -3 4 3 96.46 48.29 39.85 o -2 4 3 31.71 35.57 5.32 o -1 4 3 127.26 129.93 13.34 o 0 4 3 72.13 66.93 7.78 o 1 4 3 127.19 124.46 5.59 o 2 4 3 31.75 31.56 2.78 o 3 4 3 96.74 62.07 33.26 o -3 5 3 131.30 129.33 5.23 o -2 5 3 15.48 17.30 2.72 o -1 5 3 157.17 162.03 13.55 o 0 5 3 0.34 2.20 2.51 o 1 5 3 157.45 161.49 6.54 o 2 5 3 15.47 17.92 2.80 o 3 5 3 131.20 125.17 7.94 o -3 6 3 27.25 28.67 3.45 o -2 6 3 41.09 39.67 3.95 o -1 6 3 191.64 181.33 8.87 o 0 6 3 4.00 2.23 2.31 o 1 6 3 191.70 180.76 6.21 o 2 6 3 41.15 47.03 4.15 o 3 6 3 27.28 29.82 3.37 o -3 7 3 54.47 61.73 4.79 o -2 7 3 33.11 37.72 8.31 o -1 7 3 54.29 51.07 4.58 o 0 7 3 29.05 29.55 3.91 o 1 7 3 54.35 54.92 4.76 o 2 7 3 33.22 35.32 3.92 o 3 7 3 54.49 69.17 11.22 o -3 8 3 29.47 35.55 4.40 o -2 8 3 27.17 25.38 3.89 o -1 8 3 66.55 63.95 6.33 o 0 8 3 5.99 4.81 2.82 o 1 8 3 66.55 65.41 5.60 o 2 8 3 27.15 26.83 3.87 o 3 8 3 29.46 30.29 4.02 o -2 9 3 11.95 7.55 3.38 o -1 9 3 4.46 3.23 2.85 o 0 9 3 15.69 14.80 3.59 o 1 9 3 4.43 1.59 2.75 o 2 9 3 11.98 11.51 3.44 o -1 10 3 2.63 5.84 3.40 o 0 10 3 10.47 12.19 3.73 o 1 10 3 2.63 1.23 3.00 o 0 0 4 196.50 190.38 5.39 o 1 0 4 3988.05 3858.31 28.29 o 2 0 4 8.52 9.94 0.91 o 3 0 4 57.55 56.49 2.00 o -3 1 4 23.96 24.41 1.58 o -2 1 4 898.21 539.87 273.42 o -1 1 4 156.28 155.33 4.03 o 0 1 4 1.68 4.15 1.13 o 1 1 4 156.47 154.11 5.27 o 2 1 4 899.28 900.50 20.28 o 3 1 4 23.86 24.70 1.99 o -3 2 4 23.19 36.92 9.69 o -2 2 4 166.08 294.92 88.30 o -1 2 4 593.01 606.66 39.59 o 0 2 4 506.96 461.89 21.02 o 1 2 4 593.89 664.53 111.99 o 2 2 4 166.27 174.12 9.87 o 3 2 4 23.20 27.90 2.35 o -3 3 4 72.88 70.10 4.01 o -2 3 4 192.62 187.58 14.64 o -1 3 4 36.85 32.86 3.89 o 0 3 4 2.29 3.55 1.40 o 1 3 4 36.80 37.02 2.64 o 2 3 4 192.80 176.59 17.03 o 3 3 4 72.99 58.45 16.43 o -3 4 4 29.97 34.34 4.50 o -2 4 4 151.11 157.61 20.34 o -1 4 4 379.62 379.15 37.15 o 0 4 4 1.20 1.43 1.50 o 1 4 4 379.80 375.77 24.73 o 2 4 4 151.02 155.20 4.95 o 3 4 4 29.98 33.04 3.39 o -3 5 4 37.33 41.53 3.73 o -2 5 4 205.35 204.21 9.41 o -1 5 4 186.76 186.03 15.19 o 0 5 4 8.39 8.86 2.25 o 1 5 4 186.73 181.26 5.71 o 2 5 4 205.60 192.60 16.25 o 3 5 4 37.31 37.03 3.59 o -3 6 4 18.44 19.34 3.06 o -2 6 4 78.96 81.39 9.80 o -1 6 4 62.26 67.36 10.54 o 0 6 4 1.31 1.34 2.28 o 1 6 4 62.48 66.47 4.47 o 2 6 4 78.81 69.82 8.22 o 3 6 4 18.42 17.74 3.04 o -3 7 4 45.19 49.55 4.49 o -2 7 4 83.15 83.76 11.33 o -1 7 4 152.87 160.10 10.84 o 0 7 4 30.37 28.21 3.89 o 1 7 4 152.75 158.03 7.83 o 2 7 4 83.19 83.83 5.12 o 3 7 4 45.24 52.76 4.53 o -3 8 4 3.39 4.76 3.01 o -2 8 4 14.34 16.22 3.42 o -1 8 4 43.91 41.81 4.54 o 0 8 4 0.00 -2.33 2.33 o 1 8 4 43.88 43.39 4.53 o 2 8 4 14.30 15.34 5.52 o 3 8 4 3.38 1.91 2.66 o -2 9 4 12.94 11.15 3.55 o -1 9 4 10.12 7.56 3.29 o 0 9 4 6.95 4.42 3.63 o 1 9 4 10.14 5.95 3.11 o 2 9 4 12.87 10.26 4.85 o 0 10 4 6.44 7.38 3.44 o 1 0 5 227.39 227.88 3.66 o 2 0 5 591.48 601.89 8.17 o 3 0 5 68.85 70.53 3.52 o -3 1 5 0.07 0.18 1.12 o -2 1 5 268.40 257.22 4.97 o -1 1 5 132.68 127.38 4.01 o 0 1 5 270.55 255.40 4.48 o 1 1 5 132.30 127.06 3.28 o 2 1 5 268.21 254.06 4.01 o 3 1 5 0.07 -0.94 1.44 o -3 2 5 28.67 29.65 2.46 o -2 2 5 386.48 376.73 29.96 o -1 2 5 751.09 756.86 57.75 o 0 2 5 411.85 406.44 16.19 o 1 2 5 751.24 747.55 65.06 o 2 2 5 386.24 377.48 15.17 o 3 2 5 28.67 27.89 3.83 o -3 3 5 12.20 9.08 3.43 o -2 3 5 282.54 263.24 26.53 o -1 3 5 231.31 234.78 21.46 o 0 3 5 188.88 179.52 14.29 o 1 3 5 231.47 235.62 17.30 o 2 3 5 282.83 270.35 19.48 o 3 3 5 12.26 12.48 6.48 o -3 4 5 5.35 7.64 2.49 o -2 4 5 85.81 84.13 9.61 o -1 4 5 665.67 675.37 62.66 o 0 4 5 9.66 9.69 2.89 o 1 4 5 665.93 655.94 47.96 o 2 4 5 85.89 85.01 5.93 o 3 4 5 5.36 7.41 3.57 o -3 5 5 8.91 9.96 2.60 o -2 5 5 97.41 92.65 4.77 o -1 5 5 10.57 9.86 3.16 o 0 5 5 28.69 28.17 3.09 o 1 5 5 10.63 8.30 2.46 o 2 5 5 97.47 91.15 5.95 o 3 5 5 8.84 7.03 4.17 o -3 6 5 3.51 3.22 2.42 o -2 6 5 113.27 98.64 7.46 o -1 6 5 43.79 44.59 4.55 o 0 6 5 214.01 213.51 8.25 o 1 6 5 43.77 46.03 4.08 o 2 6 5 113.37 107.35 5.49 o 3 6 5 3.47 3.30 2.40 o -3 7 5 10.08 8.76 3.00 o -2 7 5 65.94 66.21 7.04 o -1 7 5 86.26 82.38 5.57 o 0 7 5 8.81 9.81 3.20 o 1 7 5 86.30 85.74 10.43 o 2 7 5 65.84 67.74 4.82 o 3 7 5 10.07 14.03 3.18 o -3 8 5 7.03 7.72 3.11 o -2 8 5 2.74 1.12 2.71 o -1 8 5 28.23 32.56 4.25 o 0 8 5 2.53 2.18 2.87 o 1 8 5 28.24 32.09 4.26 o 2 8 5 2.74 2.54 2.80 o 3 8 5 7.05 6.58 3.07 o -2 9 5 8.21 7.88 4.05 o -1 9 5 26.28 27.49 4.44 o 0 9 5 9.30 7.53 3.78 o 1 9 5 26.23 21.32 4.13 o 2 9 5 8.20 6.48 4.66 o 1 0 6 57.89 67.58 5.95 o 2 0 6 26.50 25.13 1.65 o 3 0 6 4.15 2.78 1.00 o -3 1 6 47.55 27.20 16.20 o -2 1 6 1150.17 1113.22 30.07 o -1 1 6 203.98 203.74 6.90 o 0 1 6 59.94 59.59 2.40 o 1 1 6 204.19 203.84 5.93 o 2 1 6 1150.58 1117.05 44.42 o 3 1 6 47.49 28.49 12.66 o -3 2 6 42.26 37.96 2.94 o -2 2 6 492.09 478.93 29.25 o -1 2 6 117.28 119.99 8.03 o 0 2 6 118.72 110.60 3.15 o 1 2 6 117.65 122.68 4.52 o 2 2 6 492.25 504.52 16.84 o 3 2 6 42.22 44.04 3.30 o -3 3 6 8.21 8.83 3.19 o -2 3 6 69.37 69.12 7.04 o -1 3 6 254.96 261.34 19.73 o 0 3 6 54.46 44.90 3.06 o 1 3 6 255.27 258.77 12.04 o 2 3 6 69.45 66.48 5.83 o 3 3 6 8.29 8.57 2.46 o -3 4 6 12.66 8.60 3.63 o -2 4 6 61.18 64.95 6.39 o -1 4 6 37.27 37.73 3.33 o 0 4 6 45.43 51.58 3.55 o 1 4 6 37.28 36.95 3.22 o 2 4 6 61.20 65.49 8.01 o 3 4 6 12.62 13.99 4.61 o -3 5 6 9.57 8.43 5.81 o -2 5 6 258.55 256.14 29.95 o -1 5 6 3.22 4.17 2.82 o 0 5 6 276.92 262.77 35.14 o 1 5 6 3.23 4.71 2.44 o 2 5 6 258.87 242.51 13.93 o 3 5 6 9.61 11.49 2.60 o -3 6 6 4.36 0.32 4.62 o -2 6 6 16.80 17.18 3.32 o -1 6 6 55.53 51.82 4.55 o 0 6 6 243.71 241.60 32.71 o 1 6 6 55.65 50.22 4.36 o 2 6 6 16.83 16.42 3.24 o 3 6 6 4.36 1.01 3.40 o -3 7 6 1.54 2.03 2.56 o -2 7 6 14.45 17.03 3.54 o -1 7 6 89.19 83.64 5.96 o 0 7 6 98.11 94.24 5.59 o 1 7 6 89.30 88.01 6.35 o 2 7 6 14.49 12.99 3.13 o 3 7 6 1.53 0.68 2.56 o -3 8 6 19.25 20.74 3.88 o -2 8 6 0.47 -0.17 2.52 o -1 8 6 11.20 10.95 3.32 o 0 8 6 140.14 141.88 19.96 o 1 8 6 11.17 12.91 3.38 o 2 8 6 0.47 -0.72 2.50 o 3 8 6 19.25 17.06 3.56 o -2 9 6 15.74 20.32 4.64 o -1 9 6 0.10 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