#------------------------------------------------------------------------------ #$Date: 2009-05-13 10:52:48 +0300 (Wed, 13 May 2009) $ #$Revision: 717 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2221312.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_2221312_Fobs loop_ _publ_author_name 'Torre-Fern\'andez, Laura' 'Suero, Marcos G.' 'Garc\'ia-Granda, Santiago' _publ_section_title ; (1RS,2RS,3RS)-1,2-Dimethoxy-3-methyl-2-phenyl-1-(2-thienyl)cyclopropane ; _journal_coeditor_code CS2110 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o810 _journal_volume 65 _journal_year 2009 _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 128.395 _cell_angle_gamma 90.000 _cell_length_a 12.9924 _cell_length_b 9.7194 _cell_length_c 14.7960 _exptl_crystal_F_000 584.00 _reflns_d_resolution_high 0.7983 _[local]_cod_data_source_file cs2110Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' MGS565 in P2(1)/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 88.34 _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 0.46 1.48 0.13 o 3 0 0 5497.46 5878.36 43.60 o 4 0 0 6302.50 6781.48 169.93 o 6 0 0 665.44 582.70 2.97 o 7 0 0 184.76 205.22 4.32 o 8 0 0 33.61 21.76 0.75 o 9 0 0 30.60 24.63 0.62 o 10 0 0 34.52 37.16 1.07 o 11 0 0 0.87 0.72 0.73 o 12 0 0 28.37 -0.03 0.63 o 1 1 0 1478.08 1297.08 10.17 o 2 1 0 2909.21 2702.11 31.63 o 3 1 0 656.34 537.35 16.75 o 4 1 0 2352.95 2155.04 17.18 o 5 1 0 456.75 524.17 2.97 o 6 1 0 1599.40 1462.37 18.25 o 7 1 0 301.81 336.38 1.48 o 8 1 0 391.34 374.67 4.22 o 9 1 0 11.60 11.38 0.44 o 10 1 0 40.48 45.65 1.22 o 11 1 0 4.09 5.84 0.47 o 12 1 0 3.08 3.67 0.90 o 0 2 0 87.96 13.44 1.21 o 1 2 0 523.17 478.67 1.66 o 2 2 0 4745.53 5435.87 53.93 o 3 2 0 1828.04 1686.02 4.59 o 4 2 0 1770.53 1887.68 18.25 o 5 2 0 818.94 785.17 11.05 o 6 2 0 735.92 848.81 19.60 o 7 2 0 15.11 14.18 0.48 o 8 2 0 376.24 389.72 3.27 o 9 2 0 41.14 37.97 0.70 o 10 2 0 0.97 2.02 0.49 o 11 2 0 9.51 8.59 0.57 o 12 2 0 2.70 0.85 0.76 o 1 3 0 2049.28 1915.34 7.79 o 2 3 0 504.77 512.66 2.47 o 3 3 0 755.58 738.03 3.32 o 4 3 0 26.50 14.52 0.68 o 5 3 0 36.31 34.60 0.91 o 6 3 0 9.44 10.46 0.56 o 7 3 0 349.07 359.58 4.28 o 8 3 0 2.28 1.30 0.49 o 9 3 0 80.57 90.66 1.21 o 10 3 0 2.26 2.59 0.47 o 11 3 0 2.66 4.04 0.45 o 12 3 0 27.58 28.41 0.47 o 0 4 0 2021.19 2232.71 47.67 o 1 4 0 143.74 140.66 1.34 o 2 4 0 1569.31 1700.81 5.99 o 3 4 0 630.72 619.89 19.15 o 4 4 0 209.94 207.84 3.31 o 5 4 0 323.02 339.22 31.53 o 6 4 0 0.90 2.83 1.49 o 7 4 0 83.22 84.94 1.88 o 8 4 0 66.55 67.44 1.74 o 9 4 0 5.14 6.64 0.47 o 10 4 0 19.52 23.10 0.70 o 11 4 0 0.17 0.25 0.32 o 12 4 0 3.03 2.81 0.60 o 1 5 0 4.23 11.49 0.80 o 2 5 0 21.60 14.42 0.96 o 3 5 0 0.30 1.31 0.88 o 4 5 0 166.66 138.52 1.80 o 5 5 0 4.95 9.44 0.68 o 6 5 0 78.88 84.62 1.38 o 7 5 0 7.04 7.30 0.80 o 8 5 0 37.64 43.38 0.68 o 9 5 0 3.56 5.17 0.46 o 10 5 0 2.02 2.03 0.38 o 11 5 0 0.70 1.55 0.36 o 0 6 0 101.92 113.40 2.76 o 1 6 0 11.78 15.62 1.32 o 2 6 0 74.53 51.63 1.17 o 3 6 0 12.61 8.91 0.68 o 4 6 0 144.56 140.42 1.23 o 5 6 0 151.36 167.50 2.17 o 6 6 0 0.99 1.19 0.97 o 7 6 0 38.21 44.39 1.72 o 8 6 0 45.41 43.07 0.70 o 9 6 0 7.82 5.55 0.40 o 10 6 0 0.12 0.75 0.42 o 11 6 0 3.01 2.52 0.55 o 1 7 0 140.89 131.74 1.58 o 2 7 0 19.05 20.40 0.61 o 3 7 0 728.63 769.04 3.36 o 4 7 0 146.45 136.37 1.44 o 5 7 0 128.33 130.59 1.72 o 6 7 0 32.38 25.02 1.07 o 7 7 0 62.01 57.90 1.12 o 8 7 0 3.88 5.29 0.44 o 9 7 0 0.04 0.48 0.38 o 10 7 0 1.69 1.73 0.47 o 0 8 0 16.45 18.59 1.13 o 1 8 0 3.81 2.63 0.97 o 2 8 0 0.03 -0.12 0.32 o 3 8 0 51.82 48.69 0.96 o 4 8 0 94.76 96.53 1.53 o 5 8 0 49.97 55.48 1.71 o 6 8 0 19.60 24.22 1.29 o 7 8 0 1.13 1.43 0.71 o 8 8 0 0.01 0.09 0.46 o 9 8 0 2.00 0.92 0.99 o 1 9 0 514.14 542.13 14.26 o 2 9 0 0.04 0.58 0.75 o 3 9 0 1.05 2.04 0.96 o 4 9 0 80.66 85.56 2.12 o 5 9 0 10.75 12.79 1.08 o 6 9 0 21.55 20.96 0.78 o 7 9 0 4.80 4.54 0.53 o 8 9 0 16.63 15.35 0.81 o 0 10 0 45.94 59.88 1.76 o 1 10 0 11.96 9.37 0.84 o 2 10 0 13.71 16.77 2.08 o 3 10 0 47.97 51.92 1.58 o 4 10 0 6.02 8.54 0.94 o 6 10 0 0.05 0.22 0.64 o 7 10 0 28.31 20.11 0.64 o 1 11 0 59.48 58.67 2.58 o 2 11 0 15.29 12.10 6.39 o 3 11 0 21.38 17.86 0.76 o -12 1 1 0.87 0.49 0.49 o -11 1 1 16.54 16.53 0.47 o -10 1 1 0.04 0.13 0.14 o -9 1 1 10.39 9.51 0.49 o -8 1 1 10.69 10.35 0.43 o -7 1 1 15.42 15.77 0.73 o -6 1 1 296.30 310.29 1.96 o -5 1 1 49.43 65.09 3.29 o -4 1 1 348.87 413.20 2.47 o -3 1 1 0.62 0.46 0.18 o -2 1 1 469.72 614.53 6.09 o 0 1 1 1170.14 1570.55 19.02 o 2 1 1 1864.85 2143.40 28.89 o 3 1 1 4961.00 5106.67 12.88 o 4 1 1 25.90 33.16 4.51 o 5 1 1 2236.64 2269.02 9.77 o 6 1 1 2.67 1.15 0.39 o 7 1 1 421.76 436.27 5.20 o 8 1 1 6.09 6.87 0.43 o 9 1 1 64.59 63.11 0.82 o 10 1 1 0.42 0.99 0.49 o 11 1 1 0.16 0.69 0.35 o -12 2 1 0.16 -0.08 0.39 o -11 2 1 1.77 0.37 0.38 o -10 2 1 23.04 25.04 0.57 o -9 2 1 24.20 21.40 0.50 o -8 2 1 11.32 7.43 0.54 o -7 2 1 129.59 149.22 1.76 o -6 2 1 51.29 58.58 0.84 o -5 2 1 1597.57 1617.08 106.76 o -4 2 1 994.86 863.29 26.66 o -3 2 1 1882.33 1716.50 18.28 o -2 2 1 119.08 137.61 1.70 o -1 2 1 3406.49 3247.81 26.34 o 1 2 1 2842.07 2820.61 59.03 o 2 2 1 120.20 148.19 1.19 o 3 2 1 35.29 53.76 1.21 o 4 2 1 229.00 222.03 2.70 o 5 2 1 704.60 740.67 3.50 o 6 2 1 98.55 86.76 2.12 o 7 2 1 11.67 6.49 0.46 o 8 2 1 32.89 34.22 0.61 o 9 2 1 21.89 26.75 0.51 o 10 2 1 10.11 10.77 0.65 o 11 2 1 17.19 18.21 0.46 o -12 3 1 24.97 26.50 0.49 o -11 3 1 7.87 8.07 0.41 o -10 3 1 48.70 46.17 1.02 o -9 3 1 32.51 31.11 0.57 o -8 3 1 88.94 97.71 1.08 o -7 3 1 355.35 361.75 2.39 o -6 3 1 7.09 21.92 1.27 o -5 3 1 1.25 2.36 0.65 o -4 3 1 214.01 135.89 1.08 o -3 3 1 999.45 978.84 4.60 o -2 3 1 2009.44 1662.22 5.87 o -1 3 1 332.16 304.02 1.80 o 0 3 1 857.32 738.14 5.26 o 1 3 1 33.27 59.83 1.67 o 2 3 1 781.86 741.06 5.02 o 3 3 1 81.91 49.72 0.97 o 4 3 1 99.79 86.87 6.40 o 5 3 1 133.13 94.55 9.53 o 6 3 1 0.76 0.47 0.28 o 7 3 1 22.35 31.21 0.56 o 8 3 1 0.10 0.05 0.38 o 9 3 1 7.78 8.05 0.50 o 10 3 1 4.87 6.45 0.45 o 11 3 1 0.13 -0.02 0.60 o -12 4 1 0.30 0.43 0.32 o -11 4 1 4.62 5.48 0.43 o -10 4 1 7.52 6.79 0.50 o -9 4 1 2.18 3.48 0.44 o -8 4 1 777.79 808.35 6.76 o -7 4 1 5.91 6.29 0.53 o -6 4 1 605.18 637.68 2.69 o -5 4 1 123.18 132.13 8.90 o -4 4 1 673.42 721.74 6.51 o -3 4 1 1289.93 1473.55 7.98 o -2 4 1 1533.40 1689.26 5.81 o -1 4 1 506.07 577.59 2.58 o 0 4 1 1.20 2.47 0.69 o 1 4 1 33.22 25.38 1.10 o 2 4 1 35.52 31.59 1.24 o 3 4 1 4.12 8.93 0.65 o 4 4 1 404.35 361.43 9.48 o 5 4 1 33.71 33.44 0.87 o 6 4 1 10.01 9.99 0.45 o 7 4 1 0.41 0.08 0.25 o 8 4 1 10.88 10.41 0.62 o 9 4 1 17.56 13.70 0.47 o 10 4 1 10.31 10.29 0.52 o 11 4 1 6.18 6.62 0.40 o -12 5 1 15.74 14.08 0.47 o -11 5 1 0.15 0.01 0.24 o -10 5 1 44.62 37.91 0.62 o -9 5 1 112.49 107.75 2.87 o -8 5 1 87.20 81.36 1.21 o -7 5 1 296.44 295.40 2.51 o -6 5 1 7.01 3.27 0.69 o -5 5 1 33.42 26.91 0.79 o -4 5 1 543.20 488.65 3.51 o -3 5 1 40.50 38.93 0.97 o -2 5 1 485.54 453.11 10.85 o -1 5 1 2792.02 3161.99 50.46 o 0 5 1 49.77 42.89 1.59 o 1 5 1 1238.11 1381.33 8.70 o 2 5 1 164.61 201.08 3.29 o 3 5 1 68.50 72.62 1.72 o 4 5 1 259.92 265.58 3.62 o 5 5 1 23.46 28.34 0.89 o 6 5 1 9.29 8.24 0.49 o 7 5 1 159.27 160.38 3.27 o 8 5 1 4.82 2.32 0.41 o 9 5 1 19.92 19.20 0.50 o 10 5 1 0.03 0.50 0.44 o 11 5 1 5.68 4.47 0.47 o -11 6 1 3.52 4.60 0.39 o -10 6 1 0.60 1.15 0.38 o -9 6 1 3.97 2.96 0.40 o -8 6 1 131.98 129.59 2.47 o -7 6 1 19.95 15.17 0.72 o -6 6 1 5.24 2.72 0.74 o -5 6 1 88.66 82.35 2.04 o -4 6 1 22.01 20.77 0.64 o -3 6 1 541.26 459.13 2.04 o -2 6 1 0.42 0.92 0.61 o -1 6 1 282.23 225.01 16.26 o 0 6 1 67.68 53.25 2.39 o 1 6 1 4.95 0.05 0.95 o 2 6 1 97.27 82.75 2.49 o 3 6 1 0.25 0.60 0.66 o 4 6 1 62.32 52.77 1.88 o 5 6 1 61.23 62.89 3.40 o 6 6 1 23.15 22.01 1.41 o 7 6 1 102.61 103.75 1.10 o 8 6 1 18.21 19.58 0.51 o 9 6 1 24.67 22.89 0.49 o 10 6 1 0.29 0.28 0.35 o -10 7 1 6.70 5.81 0.54 o -9 7 1 49.02 57.77 1.14 o -8 7 1 0.96 1.26 0.45 o -7 7 1 112.05 123.07 4.22 o -6 7 1 419.78 445.46 9.64 o -5 7 1 564.55 575.26 3.40 o -4 7 1 864.67 903.85 4.09 o -3 7 1 304.81 296.04 1.81 o -2 7 1 483.88 469.52 3.65 o -1 7 1 405.83 381.86 3.74 o 0 7 1 499.02 483.81 4.15 o 1 7 1 277.44 260.41 4.76 o 2 7 1 21.46 24.30 0.69 o 3 7 1 4.18 2.63 0.78 o 4 7 1 166.01 163.14 3.73 o 5 7 1 141.92 164.50 3.54 o 6 7 1 15.91 12.72 0.57 o 7 7 1 49.26 62.76 2.86 o 8 7 1 7.10 4.67 0.47 o 9 7 1 13.33 14.69 0.54 o -10 8 1 12.79 14.36 0.84 o -9 8 1 8.50 6.42 4.23 o -8 8 1 40.94 49.58 0.91 o -7 8 1 18.47 18.67 0.68 o -6 8 1 78.53 96.80 1.47 o -5 8 1 76.12 76.66 1.37 o -4 8 1 7.35 7.48 0.73 o -3 8 1 261.15 271.95 2.72 o -2 8 1 140.89 131.55 1.32 o -1 8 1 371.34 362.43 5.99 o 0 8 1 476.74 459.18 11.28 o 1 8 1 240.85 254.14 2.22 o 2 8 1 655.81 684.54 5.60 o 3 8 1 104.19 109.45 2.42 o 4 8 1 235.93 284.64 3.78 o 5 8 1 1.43 0.84 1.12 o 6 8 1 116.76 143.51 1.97 o 7 8 1 0.04 0.48 0.48 o 8 8 1 23.48 25.74 0.70 o 9 8 1 15.62 11.71 0.82 o -9 9 1 4.35 4.80 0.79 o -8 9 1 3.77 3.14 0.83 o -7 9 1 0.80 2.11 0.71 o -6 9 1 4.68 4.75 1.12 o -5 9 1 5.42 6.41 1.24 o -4 9 1 81.00 83.57 1.39 o -3 9 1 13.05 14.27 0.76 o -2 9 1 122.38 120.51 1.33 o -1 9 1 39.54 46.38 1.18 o 0 9 1 55.21 54.04 1.24 o 1 9 1 94.36 106.23 2.60 o 2 9 1 0.35 0.36 0.70 o 3 9 1 48.53 58.24 1.83 o 4 9 1 9.64 9.01 1.13 o 6 9 1 15.76 14.91 0.69 o 7 9 1 0.49 -0.01 0.34 o 8 9 1 9.06 7.90 0.79 o -7 10 1 2.05 1.42 0.64 o -6 10 1 26.84 30.00 0.72 o -5 10 1 0.24 0.28 1.24 o -4 10 1 6.06 4.20 1.02 o -3 10 1 32.80 34.92 2.78 o -2 10 1 0.35 1.09 0.69 o -1 10 1 30.12 27.01 0.88 o 0 10 1 0.05 0.47 1.14 o 1 10 1 2.94 2.75 0.78 o 2 10 1 46.64 53.20 4.36 o 3 10 1 14.27 13.51 1.04 o 5 10 1 5.34 4.73 0.66 o 6 10 1 0.93 0.55 0.64 o -4 11 1 18.16 20.65 0.76 o -3 11 1 19.96 25.34 0.94 o -2 11 1 35.27 27.25 13.32 o -1 11 1 43.03 43.86 1.29 o 0 11 1 8.27 7.66 0.69 o 1 11 1 0.61 1.53 0.67 o 2 11 1 0.20 -0.08 0.78 o -1 12 1 9.72 7.15 0.69 o -12 0 2 0.26 0.04 0.19 o -11 0 2 201.37 182.80 2.17 o -10 0 2 59.39 62.92 2.07 o -9 0 2 936.51 1009.61 4.65 o -8 0 2 27.55 31.34 1.81 o -5 0 2 112.50 115.39 6.96 o -4 0 2 7803.86 6900.90 48.45 o -3 0 2 889.34 839.42 23.46 o 1 0 2 4156.34 4644.75 41.93 o 2 0 2 4654.24 4764.01 49.47 o 3 0 2 99.10 85.26 1.83 o 4 0 2 54.79 67.44 1.00 o 5 0 2 684.54 568.11 3.18 o 6 0 2 26.36 21.78 0.53 o 7 0 2 1758.07 1663.84 4.79 o 8 0 2 30.22 39.33 1.10 o 9 0 2 236.45 216.84 2.80 o 10 0 2 26.75 23.26 0.69 o 11 0 2 21.66 -0.08 0.56 o -12 1 2 6.30 7.50 0.44 o -11 1 2 66.69 73.09 0.80 o -10 1 2 0.50 0.47 0.59 o -9 1 2 36.22 33.21 1.10 o -8 1 2 16.34 13.22 0.48 o -7 1 2 81.80 72.54 0.80 o -6 1 2 87.38 49.91 1.88 o -5 1 2 106.81 173.97 2.67 o -4 1 2 40.31 47.44 0.71 o -2 1 2 446.60 370.45 8.58 o -1 1 2 2521.17 2381.05 85.18 o 0 1 2 120.60 88.71 7.46 o 1 1 2 1581.86 1558.68 53.94 o 2 1 2 3970.67 4057.99 102.18 o 3 1 2 94.01 152.89 2.37 o 4 1 2 207.16 176.45 1.46 o 5 1 2 57.84 37.33 0.87 o 6 1 2 15.92 17.48 0.74 o 7 1 2 36.04 39.31 0.57 o 8 1 2 2.36 2.23 0.42 o 9 1 2 83.03 83.07 1.07 o 10 1 2 0.10 0.16 0.42 o 11 1 2 1.81 1.19 1.04 o -13 2 2 4.51 5.78 0.44 o -12 2 2 14.22 15.35 0.46 o -11 2 2 52.79 57.85 1.07 o -10 2 2 1.20 0.41 0.43 o -9 2 2 212.97 219.59 2.07 o -8 2 2 431.85 421.53 6.67 o -7 2 2 14.14 7.98 0.84 o -6 2 2 598.08 511.98 16.25 o -5 2 2 661.94 629.63 9.16 o -4 2 2 2543.46 2099.15 26.86 o -3 2 2 2853.76 2603.70 27.03 o -2 2 2 9.93 76.85 1.36 o -1 2 2 1350.97 1149.89 58.81 o 0 2 2 1048.20 1439.81 5.38 o 1 2 2 656.35 439.86 4.33 o 2 2 2 230.81 188.61 2.41 o 3 2 2 46.88 98.44 1.84 o 4 2 2 147.42 125.67 1.23 o 5 2 2 4.50 12.15 0.56 o 6 2 2 1.05 2.98 0.39 o 7 2 2 16.18 14.97 0.45 o 8 2 2 1.25 2.02 0.43 o 9 2 2 34.71 36.42 0.87 o 10 2 2 16.50 22.91 0.50 o 11 2 2 9.79 8.79 0.51 o -13 3 2 0.67 1.47 0.40 o -12 3 2 26.75 30.30 0.59 o -11 3 2 5.43 5.59 0.45 o -10 3 2 21.76 28.29 1.04 o -9 3 2 212.73 209.93 2.08 o -8 3 2 225.37 243.07 1.52 o -7 3 2 512.86 490.54 7.08 o -6 3 2 580.23 614.86 5.53 o -5 3 2 311.22 247.93 8.32 o -4 3 2 14.01 19.65 0.52 o -3 3 2 2324.27 2454.73 118.88 o -2 3 2 382.33 332.93 11.87 o -1 3 2 1183.14 1175.76 18.05 o 0 3 2 23.20 31.47 1.15 o 1 3 2 85.86 77.01 2.08 o 2 3 2 22.98 19.51 2.06 o 3 3 2 46.26 66.23 4.28 o 4 3 2 106.15 117.12 12.49 o 5 3 2 13.69 16.46 0.66 o 6 3 2 1.03 1.38 0.43 o 7 3 2 53.23 46.91 0.72 o 8 3 2 10.47 8.19 0.48 o 9 3 2 1.17 2.64 0.41 o 10 3 2 1.12 0.61 0.52 o 11 3 2 2.86 1.35 0.48 o -13 4 2 2.65 2.50 0.36 o -12 4 2 8.22 11.56 0.38 o -11 4 2 30.79 35.49 0.69 o -10 4 2 3.31 1.95 0.44 o -9 4 2 129.80 133.14 1.75 o -8 4 2 26.93 23.88 0.50 o -7 4 2 267.64 269.23 1.60 o -6 4 2 36.89 43.31 1.22 o -5 4 2 76.96 59.89 2.31 o -4 4 2 163.41 171.66 5.73 o -3 4 2 82.65 105.12 2.53 o -2 4 2 248.41 227.71 3.51 o -1 4 2 258.88 340.18 20.62 o 0 4 2 69.73 56.84 1.71 o 1 4 2 137.77 170.76 2.90 o 2 4 2 21.60 18.93 0.75 o 3 4 2 9.25 15.46 1.59 o 4 4 2 55.65 63.53 1.75 o 5 4 2 1.08 1.53 0.51 o 6 4 2 35.31 30.70 0.57 o 7 4 2 2.74 2.40 0.48 o 8 4 2 17.35 15.30 0.47 o 9 4 2 6.83 7.70 0.45 o 10 4 2 0.91 0.33 0.38 o -12 5 2 1.99 3.79 0.38 o -11 5 2 1.92 1.92 0.41 o -10 5 2 7.51 10.47 0.50 o -9 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