#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/56/2215690.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_2215690_Fobs loop_ _publ_author_name 'Devi, S. Soundarya' 'Rajan, S. S.' 'Kumar, R. Mohan' 'Narasimhan, S.' _publ_section_title ; 1,2-Dihydrocedrelone ; _journal_coeditor_code WN2196 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3963 _journal_volume 63 _journal_year 2007 _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 95.330 _cell_angle_gamma 90.000 _cell_length_a 8.3020 _cell_length_b 10.1500 _cell_length_c 13.5600 _exptl_crystal_F_000 456.00 _reflns_d_resolution_high 0.8348 _[local]_cod_data_source_file wn2196Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' CEDRD in P21' _shelx_refln_list_code 4 _shelx_f_calc_maximum 90.94 _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+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 88.44 116.69 0.50 o 3 0 0 4.83 5.75 0.17 o 4 0 0 375.59 356.59 1.90 o 5 0 0 26.93 33.45 0.73 o 6 0 0 31.17 36.53 0.91 o 7 0 0 86.35 80.45 1.04 o 8 0 0 79.82 77.93 1.05 o 9 0 0 10.17 9.51 0.35 o 2 1 0 138.32 111.86 0.73 o 3 1 0 746.24 886.68 10.74 o 4 1 0 151.78 154.62 1.28 o 5 1 0 9.70 7.85 0.21 o 6 1 0 308.25 284.43 2.37 o 7 1 0 224.58 192.90 1.81 o 8 1 0 216.70 180.05 2.20 o 9 1 0 48.92 42.54 1.10 o 0 2 0 3264.91 3205.35 16.04 o 1 2 0 620.03 622.01 6.82 o 2 2 0 132.72 150.94 0.94 o 3 2 0 182.37 191.71 1.26 o 4 2 0 90.47 109.55 1.14 o 5 2 0 54.70 54.98 0.96 o 6 2 0 42.94 48.44 1.06 o 7 2 0 3.59 3.19 0.20 o 8 2 0 117.10 97.96 1.74 o 9 2 0 22.58 9.53 0.47 o 1 3 0 89.61 72.86 0.67 o 2 3 0 38.67 44.25 0.60 o 3 3 0 173.17 153.67 1.23 o 4 3 0 215.23 239.61 1.77 o 5 3 0 46.72 42.27 0.90 o 6 3 0 86.73 88.39 1.42 o 7 3 0 25.68 27.95 1.89 o 8 3 0 111.95 110.02 1.77 o 9 3 0 19.83 12.80 0.44 o 0 4 0 442.28 408.72 1.77 o 1 4 0 192.72 164.61 1.16 o 2 4 0 962.17 1028.05 3.19 o 3 4 0 345.52 373.43 2.11 o 4 4 0 155.13 181.79 1.66 o 5 4 0 212.00 270.26 2.28 o 6 4 0 106.46 114.86 1.66 o 7 4 0 34.48 37.97 0.74 o 8 4 0 13.80 14.53 0.44 o 9 4 0 1.33 0.32 0.44 o 1 5 0 115.26 98.62 1.05 o 2 5 0 169.78 158.93 1.41 o 3 5 0 234.55 245.62 1.90 o 4 5 0 52.54 49.27 0.97 o 5 5 0 40.15 37.18 0.97 o 6 5 0 146.64 163.84 2.04 o 7 5 0 30.41 30.37 1.31 o 8 5 0 3.86 3.14 1.99 o 9 5 0 12.98 8.78 0.32 o 0 6 0 78.84 81.47 1.07 o 1 6 0 275.21 257.89 1.93 o 2 6 0 23.45 21.23 0.63 o 3 6 0 56.36 57.50 1.05 o 4 6 0 15.13 17.95 0.50 o 5 6 0 117.15 128.24 1.78 o 6 6 0 70.06 64.81 42.66 o 7 6 0 13.49 17.57 0.65 o 8 6 0 27.12 22.40 16.15 o 1 7 0 41.16 42.84 0.93 o 2 7 0 249.08 281.77 2.35 o 3 7 0 63.53 63.59 1.21 o 4 7 0 11.83 10.79 0.36 o 5 7 0 159.79 185.62 2.18 o 6 7 0 38.61 33.03 22.83 o 7 7 0 1.55 1.33 0.41 o 8 7 0 16.41 11.45 7.29 o 0 8 0 38.38 41.99 1.01 o 1 8 0 178.79 190.80 2.09 o 2 8 0 7.69 13.54 0.38 o 3 8 0 153.00 161.10 2.03 o 4 8 0 9.51 8.38 0.30 o 5 8 0 25.14 29.97 0.82 o 6 8 0 44.84 32.90 22.18 o 7 8 0 6.84 7.12 4.34 o 1 9 0 15.29 15.33 0.48 o 2 9 0 7.74 7.00 0.29 o 3 9 0 73.93 74.01 1.46 o 4 9 0 9.58 8.64 0.31 o 5 9 0 20.46 23.69 0.67 o 6 9 0 8.93 0.15 0.14 o 0 10 0 3.43 3.45 0.25 o 1 10 0 10.94 12.15 0.38 o 2 10 0 6.63 7.14 0.30 o 3 10 0 3.82 4.73 0.26 o 4 10 0 14.42 14.70 0.48 o 5 10 0 3.06 4.59 0.22 o 1 11 0 2.55 2.24 0.23 o 2 11 0 1.30 1.22 0.19 o 3 11 0 1.32 1.29 0.18 o 4 11 0 17.73 18.01 0.54 o 0 12 0 2.99 1.96 0.25 o 1 12 0 3.30 1.46 0.22 o -9 0 1 81.62 82.72 1.40 o -8 0 1 327.77 324.35 2.05 o -7 0 1 6.78 7.26 0.24 o -6 0 1 102.66 102.84 1.43 o -5 0 1 326.55 346.53 2.22 o -4 0 1 260.25 332.42 1.83 o -3 0 1 372.44 422.91 1.71 o -2 0 1 2376.97 3243.32 17.42 o -1 0 1 2314.97 2687.63 12.26 o 0 0 1 7.50 3.98 0.08 o 2 0 1 275.65 318.91 1.22 o 3 0 1 398.38 376.63 1.65 o 4 0 1 298.84 315.81 1.82 o 5 0 1 1.67 2.20 0.16 o 6 0 1 0.03 0.32 0.41 o 7 0 1 105.40 93.34 1.11 o 8 0 1 2.45 2.74 0.23 o 9 0 1 0.05 -0.09 0.48 o -9 1 1 17.57 16.92 0.52 o -8 1 1 9.00 8.79 0.41 o -7 1 1 44.99 49.00 0.95 o -6 1 1 225.62 241.93 2.18 o -5 1 1 4.33 4.49 0.20 o -4 1 1 30.45 30.05 0.60 o -3 1 1 2119.64 2809.14 20.05 o -2 1 1 766.12 917.50 9.02 o 0 1 1 5310.42 5770.80 478.56 o 1 1 1 1924.70 1979.88 11.49 o 2 1 1 55.40 51.94 0.52 o 4 1 1 435.33 428.66 2.15 o 5 1 1 580.49 597.97 3.00 o 6 1 1 251.93 229.20 2.15 o 7 1 1 205.75 176.90 1.69 o 8 1 1 12.21 12.00 0.39 o 9 1 1 0.19 0.24 0.44 o -9 2 1 43.69 29.30 0.88 o -8 2 1 69.84 71.36 1.47 o -7 2 1 59.83 65.36 2.01 o -6 2 1 59.12 57.38 1.13 o -5 2 1 190.18 228.55 1.88 o -4 2 1 140.70 188.62 1.47 o -3 2 1 238.57 258.46 1.46 o -2 2 1 335.39 310.07 1.35 o -1 2 1 241.01 189.65 0.91 o 0 2 1 8270.07 9475.42 521.78 o 1 2 1 1302.71 1351.30 10.74 o 2 2 1 491.61 527.51 1.80 o 3 2 1 217.66 230.41 1.42 o 4 2 1 67.38 73.41 0.96 o 5 2 1 82.29 65.31 1.05 o 6 2 1 77.06 67.61 1.23 o 7 2 1 116.54 113.35 1.24 o 8 2 1 143.30 119.22 1.87 o 9 2 1 22.52 13.50 0.43 o -9 3 1 23.62 17.46 0.52 o -8 3 1 17.42 20.61 0.64 o -7 3 1 0.30 1.46 0.22 o -6 3 1 36.67 41.96 1.01 o -5 3 1 31.05 37.26 0.85 o -4 3 1 33.93 40.14 0.76 o -3 3 1 19.06 18.14 0.48 o -2 3 1 545.58 586.44 2.11 o -1 3 1 2597.86 2555.57 17.88 o 0 3 1 543.76 420.64 10.96 o 1 3 1 2015.67 2087.41 16.00 o 2 3 1 957.72 1027.86 12.06 o 3 3 1 379.63 408.16 2.03 o 4 3 1 32.45 29.79 0.67 o 5 3 1 71.52 73.75 1.17 o 6 3 1 319.09 319.77 2.68 o 7 3 1 158.75 160.69 6.51 o 8 3 1 87.96 83.18 1.54 o 9 3 1 23.68 15.94 0.48 o -9 4 1 1.88 1.77 0.26 o -8 4 1 30.98 34.38 1.02 o -7 4 1 14.60 19.46 1.15 o -6 4 1 25.36 33.11 0.98 o -5 4 1 153.83 173.61 1.83 o -4 4 1 45.62 57.02 0.96 o -3 4 1 95.14 103.35 1.13 o -2 4 1 635.70 690.05 2.60 o -1 4 1 957.32 919.18 11.92 o 0 4 1 623.66 541.96 8.61 o 1 4 1 824.72 802.76 11.08 o 2 4 1 197.14 214.40 1.46 o 3 4 1 102.94 129.08 1.27 o 4 4 1 80.90 80.64 1.14 o 5 4 1 5.01 6.52 0.24 o 6 4 1 162.04 173.56 2.06 o 7 4 1 35.29 36.01 1.68 o 8 4 1 90.75 92.12 1.53 o 9 4 1 25.21 18.56 0.54 o -9 5 1 2.25 1.91 0.21 o -8 5 1 16.75 15.87 10.33 o -7 5 1 22.78 22.21 0.65 o -6 5 1 165.51 196.79 2.22 o -5 5 1 103.78 128.97 1.70 o -4 5 1 24.07 31.07 0.79 o -3 5 1 4.63 3.36 0.17 o -2 5 1 268.32 267.70 1.82 o -1 5 1 385.57 372.48 2.03 o 0 5 1 462.60 405.52 3.84 o 1 5 1 105.54 100.18 1.06 o 2 5 1 84.45 95.09 1.12 o 3 5 1 27.99 25.59 0.68 o 4 5 1 129.75 162.69 1.72 o 5 5 1 200.99 200.90 2.11 o 6 5 1 64.01 85.58 1.52 o 7 5 1 52.10 59.38 2.21 o 8 5 1 32.03 21.10 13.88 o -8 6 1 8.39 6.96 4.29 o -7 6 1 3.45 3.91 0.21 o -6 6 1 92.04 83.69 54.86 o -5 6 1 14.92 12.27 0.37 o -4 6 1 15.04 15.75 0.48 o -3 6 1 115.01 121.46 1.51 o -2 6 1 97.04 110.17 1.33 o -1 6 1 131.00 106.67 1.26 o 0 6 1 247.67 235.85 4.83 o 1 6 1 53.27 63.32 0.99 o 2 6 1 36.91 40.76 0.84 o 3 6 1 244.77 259.63 2.19 o 4 6 1 17.08 22.93 0.66 o 5 6 1 35.51 37.85 1.04 o 6 6 1 118.56 101.61 69.08 o 7 6 1 24.00 25.81 0.55 o 8 6 1 13.95 10.74 6.69 o -8 7 1 6.45 6.63 3.96 o -7 7 1 32.09 33.78 0.85 o -6 7 1 55.59 42.32 29.57 o -5 7 1 41.95 47.38 1.15 o -4 7 1 201.40 226.79 2.32 o -3 7 1 29.42 34.54 0.91 o -2 7 1 8.66 10.47 0.32 o -1 7 1 7.12 4.97 0.21 o 0 7 1 10.73 10.66 0.23 o 1 7 1 84.10 85.38 1.28 o 2 7 1 41.29 45.97 1.00 o 3 7 1 100.65 99.50 1.51 o 4 7 1 140.87 152.72 1.93 o 5 7 1 131.00 136.91 1.87 o 6 7 1 8.09 7.74 4.52 o 7 7 1 6.40 7.82 0.21 o 8 7 1 7.41 8.64 5.56 o -7 8 1 22.58 17.04 11.52 o -6 8 1 58.06 46.07 31.40 o -5 8 1 18.23 17.13 0.50 o -4 8 1 54.92 56.10 1.23 o -3 8 1 45.00 54.72 1.22 o -2 8 1 2.58 3.48 0.23 o -1 8 1 103.11 108.41 1.60 o 0 8 1 51.11 51.98 0.79 o 1 8 1 96.93 93.40 1.48 o 2 8 1 10.94 11.41 0.34 o 3 8 1 15.37 17.34 0.51 o 4 8 1 36.04 37.22 1.05 o 5 8 1 11.88 19.75 0.62 o 6 8 1 7.38 8.10 4.81 o 7 8 1 26.28 13.23 12.03 o -6 9 1 11.54 0.01 0.15 o -5 9 1 3.29 2.32 0.23 o -4 9 1 10.32 9.81 0.32 o -3 9 1 94.42 110.97 1.72 o -2 9 1 25.59 28.03 0.82 o -1 9 1 19.80 19.33 0.59 o 0 9 1 17.58 17.44 1.32 o 1 9 1 24.00 26.73 0.81 o 2 9 1 30.73 30.59 0.85 o 3 9 1 32.09 33.95 1.00 o 4 9 1 23.61 28.68 0.79 o 5 9 1 36.17 41.77 0.98 o 6 9 1 5.19 -0.09 0.15 o -5 10 1 1.88 2.15 0.18 o -4 10 1 15.82 16.33 0.48 o -3 10 1 25.73 31.87 0.93 o -2 10 1 28.83 30.83 0.87 o -1 10 1 21.60 21.30 0.64 o 0 10 1 23.96 30.53 0.62 o 1 10 1 11.56 10.78 0.34 o 2 10 1 51.37 57.13 1.31 o 3 10 1 22.04 23.85 0.73 o 4 10 1 0.29 0.41 0.33 o 5 10 1 2.98 4.92 0.22 o -4 11 1 2.98 2.96 0.19 o -3 11 1 3.34 3.40 0.22 o -2 11 1 7.62 8.16 0.31 o -1 11 1 4.21 3.13 0.23 o 0 11 1 14.44 14.24 0.32 o 1 11 1 6.42 6.87 0.30 o 2 11 1 3.99 3.67 0.25 o 3 11 1 5.53 6.43 0.27 o 4 11 1 2.47 1.98 0.18 o -1 12 1 2.16 1.02 0.18 o 0 12 1 12.64 5.97 0.76 o 1 12 1 1.22 0.91 0.18 o -9 0 2 22.31 28.10 0.85 o -8 0 2 84.79 84.33 2.40 o -7 0 2 52.70 60.46 1.88 o -6 0 2 30.29 35.31 0.92 o -5 0 2 0.54 0.67 0.18 o -4 0 2 56.19 69.45 0.88 o -3 0 2 161.73 165.54 1.10 o -2 0 2 714.92 842.30 8.72 o -1 0 2 138.20 130.77 0.65 o 0 0 2 3.49 6.23 0.15 o 1 0 2 781.89 619.37 6.43 o 2 0 2 66.81 57.10 0.57 o 3 0 2 959.59 1040.57 12.33 o 4 0 2 6.25 5.23 0.16 o 5 0 2 91.22 87.56 1.19 o 6 0 2 88.09 77.99 1.30 o 7 0 2 0.84 1.16 0.34 o 8 0 2 174.42 161.41 1.43 o 9 0 2 3.42 -0.45 0.46 o -9 1 2 58.32 62.65 1.28 o -8 1 2 11.92 12.74 0.44 o -7 1 2 32.99 33.00 0.65 o -6 1 2 39.05 43.43 1.00 o -5 1 2 78.84 116.09 1.33 o -4 1 2 1102.23 1251.86 15.75 o -3 1 2 744.49 844.93 10.80 o -2 1 2 673.99 621.64 7.78 o -1 1 2 2178.47 1919.71 12.27 o 0 1 2 5490.27 6109.61 328.34 o 1 1 2 190.54 162.71 0.81 o 2 1 2 388.01 390.05 1.50 o 3 1 2 239.27 273.59 1.50 o 4 1 2 124.42 144.11 1.29 o 5 1 2 43.80 37.96 0.82 o 6 1 2 52.61 56.60 1.14 o 7 1 2 147.93 129.92 1.31 o 8 1 2 34.23 34.03 0.89 o 9 1 2 5.96 4.75 0.30 o -9 2 2 2.40 2.36 0.30 o -8 2 2 160.81 188.09 2.25 o -7 2 2 53.12 61.44 0.95 o -6 2 2 50.88 43.82 1.05 o -5 2 2 26.18 25.51 0.71 o -4 2 2 266.76 311.58 1.92 o -3 2 2 497.73 605.66 2.29 o -2 2 2 765.06 750.68 9.34 o -1 2 2 5072.04 4847.10 24.09 o 0 2 2 1524.99 1365.87 94.09 o 1 2 2 841.93 859.63 9.01 o 2 2 2 1056.87 1137.88 11.96 o 3 2 2 137.41 151.38 1.18 o 4 2 2 247.27 280.38 1.88 o 5 2 2 165.81 162.42 1.66 o 6 2 2 94.46 89.34 1.44 o 7 2 2 428.83 398.95 3.23 o 8 2 2 96.45 82.35 1.50 o 9 2 2 9.98 6.83 0.31 o -9 3 2 12.84 9.40 0.37 o -8 3 2 20.12 23.33 0.73 o -7 3 2 42.01 44.72 1.24 o -6 3 2 220.79 277.31 2.48 o -5 3 2 140.77 170.18 1.72 o -4 3 2 185.17 239.49 1.78 o -3 3 2 89.13 96.01 1.00 o -2 3 2 716.20 676.01 2.34 o -1 3 2 1723.20 1505.27 13.84 o 0 3 2 584.53 461.78 36.15 o 1 3 2 2372.31 2504.65 18.48 o 2 3 2 730.63 702.85 2.45 o 3 3 2 41.11 51.67 0.76 o 4 3 2 21.47 23.88 0.64 o 5 3 2 350.50 353.54 2.54 o 6 3 2 938.32 890.76 4.53 o 7 3 2 136.73 132.61 3.55 o 8 3 2 59.71 49.41 1.19 o 9 3 2 6.50 5.26 0.30 o -9 4 2 11.19 11.61 0.36 o -8 4 2 12.89 16.00 0.51 o -7 4 2 102.18 125.31 4.47 o -6 4 2 180.18 206.00 2.24 o -5 4 2 49.44 53.01 1.07 o -4 4 2 380.69 448.37 2.62 o -3 4 2 128.41 139.35 1.31 o -2 4 2 499.88 506.36 2.27 o -1 4 2 364.91 335.62 1.71 o 0 4 2 2125.06 1896.95 96.89 o 1 4 2 718.17 697.21 2.52 o 2 4 2 26.75 27.00 0.57 o 3 4 2 329.92 312.78 2.01 o 4 4 2 55.25 67.44 1.06 o 5 4 2 187.16 188.32 1.98 o 6 4 2 316.41 339.61 2.86 o 7 4 2 11.05 10.12 0.27 o 8 4 2 26.90 24.06 0.73 o 9 4 2 38.42 26.05 0.71 o -9 5 2 2.36 1.71 0.23 o -8 5 2 8.13 7.18 4.79 o -7 5 2 19.90 22.10 0.46 o -6 5 2 21.65 29.14 0.83 o -5 5 2 102.85 129.71 1.70 o -4 5 2 41.56 48.85 0.99 o -3 5 2 618.66 625.75 3.08 o -2 5 2 118.36 113.64 1.22 o -1 5 2 100.38 106.19 1.11 o 0 5 2 369.96 338.38 9.50 o 1 5 2 137.20 149.54 1.33 o 2 5 2 0.90 0.96 0.12 o 3 5 2 664.57 681.25 3.29 o 4 5 2 14.81 15.37 0.48 o 5 5 2 352.18 395.22 2.99 o 6 5 2 108.24 109.98 1.70 o 7 5 2 42.31 40.50 2.39 o 8 5 2 1.63 1.12 0.89 o -8 6 2 0.91 0.95 0.71 o -7 6 2 11.73 14.28 0.42 o -6 6 2 26.23 20.19 13.20 o -5 6 2 115.38 124.52 1.75 o -4 6 2 21.33 19.23 0.58 o -3 6 2 130.33 128.46 1.56 o -2 6 2 457.90 445.25 2.70 o -1 6 2 102.65 105.45 1.28 o 0 6 2 323.41 316.28 9.76 o 1 6 2 275.96 251.28 1.95 o 2 6 2 34.23 35.42 0.80 o 3 6 2 64.65 73.22 1.21 o 4 6 2 30.79 30.22 0.89 o 5 6 2 23.36 22.69 0.66 o 6 6 2 142.88 114.55 73.88 o 7 6 2 72.39 70.35 0.96 o 8 6 2 27.29 19.47 13.74 o -8 7 2 15.85 13.92 9.38 o -7 7 2 8.34 7.73 0.21 o -6 7 2 5.75 9.18 5.30 o -5 7 2 34.28 33.60 0.98 o -4 7 2 82.46 86.36 1.48 o -3 7 2 6.72 3.75 0.23 o -2 7 2 77.66 77.29 1.28 o -1 7 2 15.15 15.88 0.47 o 0 7 2 29.22 26.95 0.53 o 1 7 2 46.54 46.80 0.97 o 2 7 2 255.97 265.36 2.34 o 3 7 2 1.32 2.86 0.23 o 4 7 2 33.18 29.89 0.80 o 5 7 2 22.28 21.40 0.59 o 6 7 2 9.61 10.53 5.95 o 7 7 2 8.65 8.58 0.22 o -7 8 2 1.24 2.05 1.39 o -6 8 2 2.65 2.50 1.50 o -5 8 2 71.08 79.89 1.45 o -4 8 2 39.21 43.12 1.13 o -3 8 2 24.18 28.11 0.79 o -2 8 2 63.68 66.60 1.31 o -1 8 2 11.45 9.63 0.29 o 0 8 2 142.34 142.93 4.07 o 1 8 2 59.30 62.43 1.25 o 2 8 2 42.81 52.93 1.18 o 3 8 2 98.48 105.40 1.67 o 4 8 2 4.70 5.77 0.29 o 5 8 2 3.54 4.42 0.26 o 6 8 2 5.07 4.15 2.53 o 7 8 2 2.95 2.53 1.74 o -6 9 2 16.17 -0.03 0.16 o -5 9 2 14.47 18.18 0.52 o -4 9 2 21.41 22.88 0.72 o -3 9 2 62.79 60.86 1.31 o -2 9 2 1.32 2.31 0.24 o -1 9 2 83.17 88.18 1.63 o 0 9 2 15.19 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