#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:42:18 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181278 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/56/2235611.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_2235611_Fobs loop_ _publ_author_name 'Fun, Hoong-Kun' 'Chia, Tze Shyang' 'Padaki, Mahesh' 'Isloor, Arun M.' 'Ismail, A. F.' _publ_section_title ; (2E)-3-(6-Methoxynaphthalen-2-yl)-1-[4-(methylsulfanyl)phenyl]prop-2-en-1-one ; _journal_coeditor_code RZ2777 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2277 _journal_page_last o2278 _journal_volume 68 _journal_year 2012 _space_group_IT_number 7 _symmetry_space_group_name_Hall 'P -2yc' _symmetry_space_group_name_H-M 'P 1 c 1' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 18.6118 _cell_length_b 15.0510 _cell_length_c 5.9227 _exptl_crystal_F_000 704.00 _reflns_d_resolution_high 0.7083 _cod_data_source_file rz2777Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' mo_nc9b_0m in Pc (100K)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 134.94 _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' 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 -7 0 -8 240.93 264.77 30.47 o -6 0 -8 65.13 87.98 14.82 o -5 0 -8 134.51 155.43 19.69 o -4 0 -8 191.47 209.73 23.20 o -3 0 -8 45.42 45.73 9.10 o 2 0 -8 79.30 112.17 14.09 o 3 0 -8 37.34 35.85 8.66 o 4 0 -8 161.35 196.19 22.72 o 5 0 -8 143.40 144.15 18.95 o 6 0 -8 82.55 98.20 15.40 o 7 0 -8 282.69 274.96 30.78 o -7 1 -8 151.98 174.22 15.73 o -6 1 -8 45.22 48.69 7.84 o -5 1 -8 15.26 12.49 5.57 o -4 1 -8 22.20 16.03 5.27 o -3 1 -8 44.96 32.98 9.11 o -2 1 -8 152.22 167.26 19.65 o -1 1 -8 75.04 86.23 12.60 o 0 1 -8 4.10 -0.77 5.80 o 1 1 -8 77.84 82.80 12.52 o 2 1 -8 112.31 121.33 15.74 o 3 1 -8 52.63 48.58 10.04 o 4 1 -8 25.76 29.01 5.58 o 5 1 -8 12.05 9.06 7.61 o 6 1 -8 31.19 30.04 7.04 o 7 1 -8 150.05 160.43 15.41 o -7 2 -8 2.73 -5.51 5.51 o -6 2 -8 4.22 7.63 5.53 o -5 2 -8 12.08 15.33 5.59 o -4 2 -8 41.40 34.32 10.51 o -3 2 -8 39.51 40.20 10.13 o -2 2 -8 14.35 14.37 7.63 o -1 2 -8 17.87 25.85 8.73 o 0 2 -8 1.55 7.29 7.11 o 1 2 -8 15.29 15.14 7.38 o 2 2 -8 11.85 8.27 7.15 o 3 2 -8 40.31 48.09 8.57 o 4 2 -8 48.10 50.53 11.56 o 5 2 -8 15.25 12.82 5.65 o 6 2 -8 5.59 -3.00 5.40 o -6 3 -8 89.40 90.16 10.01 o -5 3 -8 14.40 7.75 5.12 o -4 3 -8 40.88 45.99 12.12 o -3 3 -8 44.46 27.92 10.02 o -2 3 -8 43.62 46.01 10.92 o -1 3 -8 44.37 60.51 12.59 o 0 3 -8 16.75 17.44 9.04 o 1 3 -8 36.86 29.06 9.80 o 2 3 -8 35.55 41.40 10.88 o 3 3 -8 42.43 38.12 10.95 o 4 3 -8 53.49 57.77 8.91 o 5 3 -8 19.33 16.26 5.87 o 6 3 -8 67.38 64.19 9.81 o -5 4 -8 104.28 91.37 10.40 o -4 4 -8 106.34 103.76 17.72 o -3 4 -8 23.45 24.24 9.94 o -2 4 -8 17.36 30.01 9.93 o -1 4 -8 71.23 72.35 13.97 o 0 4 -8 31.44 31.42 10.25 o 1 4 -8 68.05 61.70 12.88 o 2 4 -8 20.86 17.66 9.35 o 3 4 -8 21.93 12.21 9.40 o 4 4 -8 95.54 94.11 16.44 o 5 4 -8 89.97 103.85 9.42 o -4 5 -8 38.06 37.67 12.63 o -3 5 -8 44.30 35.78 11.56 o -2 5 -8 132.14 109.17 18.07 o -1 5 -8 134.07 142.64 21.23 o 0 5 -8 50.52 45.03 12.30 o 1 5 -8 144.46 126.63 19.21 o 2 5 -8 118.74 99.53 17.11 o 3 5 -8 47.76 42.67 12.51 o 4 5 -8 54.13 35.11 12.23 o 0 6 -8 25.13 32.18 11.29 o -14 1 -7 69.96 50.60 10.72 o -13 1 -7 53.98 54.60 10.81 o -12 1 -7 74.61 96.38 13.21 o -11 1 -7 99.34 91.68 12.63 o -10 1 -7 149.46 161.53 15.47 o -9 1 -7 45.66 59.82 14.24 o -8 1 -7 43.74 48.76 8.70 o -7 1 -7 40.36 47.48 7.72 o -6 1 -7 32.73 31.82 6.71 o -5 1 -7 37.52 39.39 6.59 o -4 1 -7 38.14 46.91 6.45 o -3 1 -7 52.36 63.25 10.55 o -2 1 -7 34.02 33.57 7.71 o -1 1 -7 28.54 23.06 6.69 o 0 1 -7 13.34 10.27 5.78 o 1 1 -7 34.58 44.20 8.44 o 2 1 -7 29.44 34.90 8.14 o 3 1 -7 67.11 74.73 11.60 o 4 1 -7 49.69 48.19 6.84 o 5 1 -7 42.17 34.08 6.38 o 6 1 -7 46.52 41.67 7.23 o 7 1 -7 30.11 36.09 7.38 o 8 1 -7 52.76 73.39 9.59 o 9 1 -7 69.02 79.94 10.72 o 10 1 -7 113.73 127.25 14.92 o 11 1 -7 109.09 106.88 13.28 o 12 1 -7 96.33 103.47 13.83 o 13 1 -7 69.94 72.85 11.86 o 14 1 -7 52.24 53.05 11.09 o -14 2 -7 66.10 74.07 12.33 o -13 2 -7 38.26 39.95 9.48 o -12 2 -7 179.46 191.61 17.73 o -11 2 -7 51.00 58.96 13.96 o -10 2 -7 73.79 84.12 11.73 o -9 2 -7 217.07 225.53 18.76 o -8 2 -7 170.81 170.49 21.26 o -7 2 -7 104.78 120.63 17.71 o -6 2 -7 159.97 207.86 17.65 o -5 2 -7 341.78 346.29 23.78 o -4 2 -7 183.98 160.00 18.81 o -3 2 -7 189.49 135.95 17.47 o -2 2 -7 229.72 215.05 24.00 o -1 2 -7 150.58 155.34 18.40 o 0 2 -7 180.06 205.43 22.70 o 1 2 -7 98.73 127.66 16.11 o 2 2 -7 226.28 240.78 26.20 o 3 2 -7 202.42 176.90 21.19 o 4 2 -7 143.73 140.57 12.64 o 5 2 -7 302.91 301.66 23.50 o 6 2 -7 205.22 221.92 17.85 o 7 2 -7 116.09 126.26 12.95 o 8 2 -7 131.48 113.57 13.32 o 9 2 -7 196.18 197.11 18.46 o 10 2 -7 106.33 98.47 12.29 o 11 2 -7 45.08 41.18 9.86 o 12 2 -7 143.50 146.20 17.40 o 13 2 -7 41.87 39.43 9.84 o -13 3 -7 21.88 28.95 8.97 o -12 3 -7 67.50 61.40 10.93 o -11 3 -7 127.18 146.09 15.64 o -10 3 -7 75.34 108.65 12.84 o -9 3 -7 68.79 69.68 10.55 o -8 3 -7 11.09 12.60 6.46 o -7 3 -7 62.16 48.93 12.25 o -6 3 -7 157.96 187.28 16.52 o -5 3 -7 96.63 87.09 9.97 o -4 3 -7 149.75 170.24 19.49 o -3 3 -7 29.66 43.28 10.10 o -2 3 -7 13.95 10.24 7.08 o -1 3 -7 30.76 19.23 7.80 o 0 3 -7 70.43 66.92 11.59 o 1 3 -7 44.46 49.02 10.61 o 2 3 -7 19.41 23.88 5.91 o 3 3 -7 39.27 51.83 11.38 o 4 3 -7 98.44 124.10 17.98 o 5 3 -7 128.90 115.38 11.21 o 6 3 -7 185.98 211.44 17.03 o 7 3 -7 66.94 54.09 8.64 o 8 3 -7 14.78 21.32 7.30 o 9 3 -7 93.00 88.62 11.43 o 10 3 -7 68.11 78.21 12.08 o 11 3 -7 129.15 121.40 14.93 o 12 3 -7 103.97 86.10 12.53 o 13 3 -7 26.21 27.08 9.07 o -13 4 -7 28.05 22.11 8.68 o -12 4 -7 8.21 17.06 7.97 o -11 4 -7 11.70 -1.82 7.40 o -10 4 -7 70.92 57.88 10.25 o -9 4 -7 26.57 29.74 10.42 o -8 4 -7 68.16 73.69 10.45 o -7 4 -7 63.78 68.95 12.26 o -6 4 -7 92.28 100.87 10.27 o -5 4 -7 25.50 21.43 5.92 o -4 4 -7 75.82 79.55 8.12 o -3 4 -7 6.04 1.29 6.99 o -2 4 -7 5.91 17.67 7.86 o -1 4 -7 31.15 38.36 10.14 o 0 4 -7 28.95 24.29 9.02 o 1 4 -7 46.79 35.60 10.13 o 2 4 -7 9.59 21.95 8.79 o 3 4 -7 6.57 18.66 6.24 o 4 4 -7 55.64 48.28 12.68 o 5 4 -7 30.67 29.98 6.59 o 6 4 -7 67.32 59.63 9.34 o 7 4 -7 72.36 76.82 17.23 o 8 4 -7 84.17 91.95 11.40 o 9 4 -7 18.84 26.68 9.11 o 10 4 -7 78.97 60.43 10.71 o 11 4 -7 15.52 2.54 7.40 o 12 4 -7 12.14 12.28 8.19 o 13 4 -7 23.06 24.00 9.43 o -12 5 -7 21.75 36.17 9.42 o -11 5 -7 3.69 9.04 7.20 o -10 5 -7 59.27 67.70 10.29 o -9 5 -7 17.08 25.97 8.07 o -8 5 -7 132.09 123.90 13.35 o -7 5 -7 39.38 45.88 8.23 o -6 5 -7 12.00 17.18 6.19 o -5 5 -7 19.73 30.06 6.56 o -4 5 -7 150.29 114.58 12.55 o -3 5 -7 99.55 100.47 16.07 o -2 5 -7 51.75 47.44 12.09 o -1 5 -7 85.19 94.86 15.35 o 0 5 -7 24.38 14.14 9.03 o 1 5 -7 80.13 72.51 14.07 o 2 5 -7 44.79 54.20 12.86 o 3 5 -7 87.21 84.75 10.87 o 4 5 -7 183.03 172.83 14.55 o 5 5 -7 23.27 31.96 7.01 o 6 5 -7 13.11 17.04 9.36 o 7 5 -7 25.18 30.45 8.58 o 8 5 -7 121.06 111.75 13.47 o 9 5 -7 24.35 24.29 8.04 o 10 5 -7 39.88 36.42 9.33 o 11 5 -7 5.14 11.20 7.65 o 12 5 -7 23.95 42.67 9.98 o -12 6 -7 68.65 90.66 12.60 o -11 6 -7 26.28 24.67 9.61 o -10 6 -7 72.26 59.54 10.32 o -9 6 -7 160.96 164.90 16.99 o -8 6 -7 115.51 116.00 12.57 o -7 6 -7 74.33 79.87 10.63 o -6 6 -7 81.78 92.24 11.12 o -5 6 -7 24.78 38.68 6.97 o -4 6 -7 141.33 124.97 13.29 o -3 6 -7 165.36 170.93 13.56 o -2 6 -7 11.53 12.65 4.91 o -1 6 -7 52.78 42.67 11.52 o 0 6 -7 26.07 30.34 5.81 o 1 6 -7 35.74 30.33 10.93 o 2 6 -7 12.66 26.05 5.56 o 3 6 -7 107.73 124.08 13.02 o 4 6 -7 172.51 165.23 11.85 o 5 6 -7 24.90 18.33 5.59 o 6 6 -7 70.08 88.02 11.22 o 7 6 -7 75.73 69.38 10.31 o 8 6 -7 94.73 75.76 11.57 o 9 6 -7 193.42 198.51 18.04 o 10 6 -7 82.03 71.62 11.26 o 11 6 -7 32.31 26.97 9.11 o 12 6 -7 45.62 55.04 11.53 o -11 7 -7 70.84 64.86 11.60 o -10 7 -7 46.57 53.64 9.94 o -9 7 -7 94.67 82.57 11.78 o -8 7 -7 43.05 48.13 9.25 o -7 7 -7 68.49 54.13 9.35 o -6 7 -7 167.68 168.69 15.24 o -5 7 -7 141.46 142.19 15.35 o -4 7 -7 205.29 220.23 16.84 o -3 7 -7 62.00 53.42 7.85 o -2 7 -7 32.48 29.34 6.83 o -1 7 -7 85.47 77.95 9.18 o 0 7 -7 67.34 68.77 8.76 o 1 7 -7 76.75 66.88 12.46 o 2 7 -7 50.95 60.88 8.12 o 3 7 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72.81 10.92 o -1 9 -7 115.01 83.81 11.77 o 0 9 -7 73.41 70.57 10.09 o 1 9 -7 138.94 122.99 13.18 o 2 9 -7 117.64 109.25 12.42 o 3 9 -7 85.16 69.10 11.01 o 4 9 -7 321.74 339.43 25.05 o 5 9 -7 47.67 44.90 9.84 o 6 9 -7 49.24 34.73 8.96 o 7 9 -7 11.27 17.66 7.82 o 8 9 -7 89.52 73.79 9.88 o -7 10 -7 71.92 94.76 12.65 o -6 10 -7 52.38 44.66 13.25 o -5 10 -7 53.58 41.06 9.40 o -4 10 -7 83.31 82.66 11.86 o -3 10 -7 128.39 120.59 30.71 o -2 10 -7 72.57 68.33 10.54 o -1 10 -7 38.94 40.36 8.60 o 0 10 -7 202.76 230.33 20.25 o 1 10 -7 42.37 36.66 11.60 o 2 10 -7 61.33 71.37 10.66 o 3 10 -7 110.53 104.84 13.33 o 4 10 -7 113.24 104.84 12.93 o 5 10 -7 64.70 73.96 11.34 o 6 10 -7 46.23 49.41 10.35 o 7 10 -7 64.88 60.18 11.63 o -4 11 -7 92.48 99.13 13.15 o -3 11 -7 40.29 27.21 8.59 o -2 11 -7 68.74 71.91 11.66 o -1 11 -7 127.14 116.28 13.89 o 0 11 -7 121.47 151.54 16.52 o 1 11 -7 99.25 78.93 12.46 o 2 11 -7 101.15 103.41 18.59 o 3 11 -7 37.98 46.38 9.82 o 4 11 -7 73.44 65.23 12.03 o -18 0 -6 119.10 127.10 24.62 o -17 0 -6 499.42 546.25 59.71 o -16 0 -6 214.41 234.45 33.08 o -15 0 -6 129.95 134.02 23.25 o -14 0 -6 51.14 48.72 13.71 o -13 0 -6 82.94 96.75 18.01 o -12 0 -6 94.12 138.41 21.56 o -11 0 -6 393.94 364.87 43.61 o -10 0 -6 324.67 330.44 36.22 o -9 0 -6 107.38 79.44 15.18 o -8 0 -6 130.08 190.04 22.37 o -7 0 -6 35.27 50.31 10.43 o -6 0 -6 212.56 194.33 25.18 o -5 0 -6 291.49 331.21 35.90 o -4 0 -6 828.85 814.16 69.26 o -3 0 -6 250.64 285.01 27.21 o 3 0 -6 236.34 258.85 27.32 o 4 0 -6 645.61 689.98 69.11 o 5 0 -6 346.74 382.55 36.19 o 6 0 -6 288.70 274.22 26.08 o 7 0 -6 27.02 31.35 9.52 o 8 0 -6 129.86 166.04 22.08 o 9 0 -6 113.40 117.93 17.02 o 11 0 -6 504.51 460.11 45.03 o 12 0 -6 99.08 141.89 21.99 o 13 0 -6 108.21 86.04 17.67 o 14 0 -6 65.64 58.70 15.59 o 15 0 -6 153.30 155.59 24.95 o 16 0 -6 221.19 298.80 35.51 o 17 0 -6 507.57 545.89 60.97 o 18 0 -6 139.05 164.67 27.42 o -18 1 -6 62.86 48.92 12.08 o -17 1 -6 85.85 100.47 14.62 o -16 1 -6 42.27 40.31 10.26 o -15 1 -6 43.54 57.42 10.77 o -14 1 -6 31.45 30.87 8.93 o -13 1 -6 187.96 203.42 17.99 o -12 1 -6 25.06 36.97 8.34 o -11 1 -6 103.44 129.08 13.98 o -10 1 -6 116.36 124.30 15.76 o -9 1 -6 19.05 17.01 6.41 o -8 1 -6 86.46 106.71 11.18 o -7 1 -6 61.45 44.64 7.43 o -6 1 -6 151.27 182.01 16.77 o -5 1 -6 755.54 788.66 49.36 o -4 1 -6 203.88 228.82 18.90 o -3 1 -6 229.86 248.16 25.19 o -2 1 -6 55.81 44.22 7.43 o -1 1 -6 82.77 87.62 11.43 o 0 1 -6 118.02 120.31 13.90 o 1 1 -6 80.99 89.75 11.36 o 2 1 -6 46.91 45.12 7.90 o 3 1 -6 242.45 240.42 25.13 o 4 1 -6 317.97 301.93 19.53 o 5 1 -6 615.97 689.27 49.30 o 6 1 -6 207.39 229.56 17.01 o 7 1 -6 81.78 64.81 8.32 o 8 1 -6 80.71 95.98 11.27 o 9 1 -6 14.47 16.80 6.58 o 10 1 -6 123.29 144.76 14.83 o 11 1 -6 100.80 112.56 13.73 o 12 1 -6 28.62 34.10 8.58 o 13 1 -6 135.66 138.35 17.07 o 14 1 -6 41.09 34.49 8.75 o 15 1 -6 44.90 59.07 11.53 o 16 1 -6 36.01 25.33 10.00 o 17 1 -6 75.49 71.77 13.94 o 18 1 -6 72.71 53.71 20.41 o -18 2 -6 20.54 17.81 9.93 o -17 2 -6 12.78 31.83 10.30 o -16 2 -6 29.66 12.30 8.45 o -15 2 -6 42.78 47.56 10.39 o -14 2 -6 10.67 10.52 7.36 o -13 2 -6 28.26 21.59 7.68 o -12 2 -6 8.87 2.76 6.30 o -11 2 -6 28.01 39.05 8.51 o -10 2 -6 23.94 16.78 6.79 o -9 2 -6 34.73 38.50 10.97 o -8 2 -6 23.49 28.92 6.66 o -7 2 -6 30.60 28.47 6.43 o -6 2 -6 72.35 76.82 8.79 o -5 2 -6 74.38 84.57 9.07 o -4 2 -6 38.23 36.59 7.64 o -3 2 -6 27.63 30.55 7.71 o -2 2 -6 54.59 38.13 7.98 o -1 2 -6 49.45 52.79 9.08 o 0 2 -6 11.33 12.16 3.91 o 1 2 -6 67.00 73.81 10.79 o 2 2 -6 51.63 55.67 9.24 o 3 2 -6 25.24 33.21 8.03 o 4 2 -6 37.50 33.20 5.65 o 5 2 -6 82.95 98.04 9.53 o 6 2 -6 54.78 73.04 8.76 o 7 2 -6 45.94 41.94 10.02 o 8 2 -6 23.81 22.11 6.69 o 9 2 -6 23.57 15.47 8.64 o 10 2 -6 22.46 20.47 7.13 o 11 2 -6 42.66 42.38 8.77 o 12 2 -6 12.99 15.41 7.15 o 13 2 -6 25.17 9.42 11.85 o 14 2 -6 12.69 13.64 10.88 o 15 2 -6 37.68 35.63 9.71 o 16 2 -6 21.62 14.18 8.68 o 17 2 -6 18.59 37.08 10.81 o 18 2 -6 23.26 15.97 10.15 o -17 3 -6 35.07 16.12 12.97 o -16 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