#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2211576.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_2211576_Fobs loop_ _publ_author_name 'Decken, Andreas' 'Botelho, Laura' 'Sadowy, Amber L.' 'Yadav, Paras N.' 'Gossage, Robert A.' _publ_section_title ; 2-(3-Nitrophenyl)-2-oxazoline ; _journal_coeditor_code RN2015 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o5414 _journal_page_last o5416 _journal_volume 62 _journal_year 2006 _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 95.584 _cell_angle_gamma 90.000 _cell_length_a 6.0910 _cell_length_b 19.7825 _cell_length_c 7.1119 _exptl_crystal_F_000 400.00 _reflns_d_resolution_high 0.7701 _[local]_cod_data_source_file rn2015Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' RG in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 146.84 _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 1770.72 1852.12 37.83 o 2 0 0 1322.06 1154.27 23.78 o 3 0 0 3720.62 3990.13 64.25 o 4 0 0 176.81 225.13 5.03 o 5 0 0 20.87 27.41 1.48 o 6 0 0 370.61 335.46 6.78 o 7 0 0 34.54 29.47 2.07 o 1 1 0 4744.99 4828.44 55.97 o 2 1 0 80.52 73.64 1.18 o 3 1 0 263.54 295.68 4.07 o 4 1 0 142.11 153.63 2.38 o 5 1 0 80.16 75.44 1.63 o 6 1 0 2.67 1.20 0.66 o 7 1 0 2.07 0.00 0.71 o 0 2 0 923.17 877.45 19.52 o 1 2 0 1960.16 1931.75 24.99 o 2 2 0 54.91 55.84 0.80 o 3 2 0 24.82 33.90 0.84 o 4 2 0 176.73 194.05 2.68 o 5 2 0 9.14 9.44 0.71 o 6 2 0 12.70 12.03 0.95 o 7 2 0 31.75 25.93 2.17 o 1 3 0 8665.01 8957.82 114.38 o 2 3 0 10.20 9.13 0.40 o 3 3 0 164.48 169.77 2.29 o 4 3 0 422.98 410.34 9.72 o 5 3 0 70.71 70.70 1.69 o 6 3 0 18.86 17.27 1.03 o 7 3 0 0.20 0.66 1.00 o 0 4 0 2244.79 2187.90 44.17 o 1 4 0 967.51 1017.86 13.18 o 2 4 0 1135.72 1250.61 16.33 o 3 4 0 44.98 49.65 0.93 o 4 4 0 110.63 100.58 1.81 o 5 4 0 9.02 10.73 0.88 o 6 4 0 22.44 23.06 1.09 o 7 4 0 25.16 23.30 1.70 o 1 5 0 134.73 131.70 2.51 o 2 5 0 768.84 784.29 14.68 o 3 5 0 102.26 105.80 1.76 o 4 5 0 22.94 25.52 1.02 o 5 5 0 88.17 83.30 2.23 o 6 5 0 3.87 3.27 1.05 o 7 5 0 0.73 1.26 1.37 o 0 6 0 1022.25 971.81 19.97 o 1 6 0 163.89 146.43 2.18 o 2 6 0 0.20 0.45 0.39 o 3 6 0 34.79 33.56 1.14 o 4 6 0 169.03 161.75 2.97 o 5 6 0 5.62 3.51 0.86 o 6 6 0 16.27 17.71 1.21 o 7 6 0 1.36 0.70 1.27 o 1 7 0 38.70 32.25 0.80 o 2 7 0 405.11 410.45 5.61 o 3 7 0 155.98 155.28 2.72 o 4 7 0 34.33 35.88 1.31 o 5 7 0 185.75 202.74 18.14 o 6 7 0 0.00 0.00 0.97 o 7 7 0 2.35 1.19 1.21 o 0 8 0 57.05 48.36 1.62 o 1 8 0 756.01 730.71 11.58 o 2 8 0 48.62 67.71 1.34 o 3 8 0 131.45 132.55 3.68 o 4 8 0 56.09 56.71 1.75 o 5 8 0 74.83 78.09 2.60 o 6 8 0 4.22 4.59 1.21 o 7 8 0 1.87 2.99 1.84 o 1 9 0 725.13 753.21 9.09 o 2 9 0 330.58 372.85 5.24 o 3 9 0 320.32 326.14 6.10 o 4 9 0 393.55 371.72 6.97 o 5 9 0 10.02 12.70 1.30 o 6 9 0 93.68 99.38 3.16 o 7 9 0 1.18 1.84 1.84 o 0 10 0 204.96 228.45 6.02 o 1 10 0 47.33 67.49 2.27 o 2 10 0 114.21 109.66 1.91 o 3 10 0 104.01 107.59 3.60 o 4 10 0 18.88 20.32 1.18 o 5 10 0 179.15 174.29 4.61 o 6 10 0 34.10 35.93 3.44 o 7 10 0 2.26 3.22 2.07 o 1 11 0 0.78 0.61 0.44 o 2 11 0 70.93 73.32 1.52 o 3 11 0 5.66 6.25 0.91 o 4 11 0 161.41 163.74 5.79 o 5 11 0 137.34 135.16 3.89 o 6 11 0 8.73 7.85 2.30 o 7 11 0 10.82 9.87 2.30 o 0 12 0 591.99 577.52 10.11 o 1 12 0 235.47 255.32 3.80 o 2 12 0 146.86 156.42 4.11 o 3 12 0 21.82 18.94 1.14 o 4 12 0 42.04 39.53 1.85 o 5 12 0 90.82 90.02 3.09 o 6 12 0 1.15 0.46 1.14 o 1 13 0 2.29 3.35 0.61 o 2 13 0 121.37 122.92 2.50 o 3 13 0 56.30 53.43 1.76 o 4 13 0 61.67 67.88 2.07 o 5 13 0 2.10 0.28 1.05 o 6 13 0 17.40 18.05 1.79 o 0 14 0 116.95 135.33 3.90 o 1 14 0 4.37 4.04 0.83 o 2 14 0 42.04 41.99 1.35 o 3 14 0 17.15 17.10 1.38 o 4 14 0 113.43 101.05 4.82 o 5 14 0 18.45 17.41 1.70 o 6 14 0 0.47 1.03 1.30 o 1 15 0 112.12 111.53 2.47 o 2 15 0 0.80 0.00 0.99 o 3 15 0 24.57 22.85 1.28 o 4 15 0 57.11 56.46 2.44 o 5 15 0 6.80 3.79 1.30 o 6 15 0 11.16 15.75 1.95 o 0 16 0 291.39 278.67 9.42 o 1 16 0 625.04 625.47 17.73 o 2 16 0 57.07 51.45 1.90 o 3 16 0 12.80 5.16 1.38 o 4 16 0 11.64 10.58 1.61 o 5 16 0 42.74 37.69 2.09 o 6 16 0 35.13 45.01 3.44 o 1 17 0 10.24 13.59 1.63 o 2 17 0 30.82 27.55 1.54 o 3 17 0 71.47 56.45 2.51 o 4 17 0 4.80 5.15 1.37 o 5 17 0 9.77 7.33 1.54 o 0 18 0 307.26 333.72 8.28 o 1 18 0 35.36 32.89 1.69 o 2 18 0 13.87 9.89 1.28 o 3 18 0 113.51 100.74 3.56 o 4 18 0 0.00 0.00 1.14 o 5 18 0 15.39 20.00 2.18 o 1 19 0 38.11 36.47 1.81 o 2 19 0 48.52 42.91 2.35 o 3 19 0 2.38 4.07 1.37 o 4 19 0 4.88 4.36 1.46 o 5 19 0 12.94 15.85 2.76 o 0 20 0 0.00 0.00 1.61 o 1 20 0 12.63 14.02 1.79 o 2 20 0 3.27 2.87 1.30 o 3 20 0 4.83 5.04 1.37 o 4 20 0 0.01 0.00 1.37 o 1 21 0 1.10 0.00 1.04 o 2 21 0 0.75 2.04 1.37 o 3 21 0 1.72 1.22 1.37 o 4 21 0 13.02 10.27 1.76 o 0 22 0 1.89 0.00 1.84 o 1 22 0 12.31 15.63 1.58 o 2 22 0 31.24 32.44 2.53 o 3 22 0 0.00 0.00 1.37 o 1 23 0 29.11 27.20 4.13 o 2 23 0 2.71 2.04 2.30 o 3 23 0 0.27 0.00 2.30 o 0 24 0 5.13 5.51 2.30 o 1 24 0 37.00 39.97 2.60 o 2 24 0 22.05 30.69 2.44 o 1 25 0 5.34 9.42 2.76 o -7 1 1 4.19 2.73 1.49 o -6 1 1 14.77 14.36 0.88 o -5 1 1 7.52 9.23 0.62 o -4 1 1 32.92 31.40 0.70 o -3 1 1 426.65 412.86 5.00 o -2 1 1 44.80 48.83 0.90 o -1 1 1 51.31 54.89 0.97 o 0 1 1 1.66 2.15 0.28 o 1 1 1 17.19 16.26 0.50 o 2 1 1 102.05 104.84 1.47 o 3 1 1 98.63 107.76 1.57 o 4 1 1 32.43 32.34 0.92 o 5 1 1 2.09 2.18 0.76 o 6 1 1 60.34 52.62 1.43 o 7 1 1 1.92 2.04 0.78 o -7 2 1 20.42 15.81 2.18 o -6 2 1 3.37 3.30 0.74 o -5 2 1 0.22 0.00 0.44 o -4 2 1 414.51 413.16 5.22 o -3 2 1 19.58 19.07 0.55 o -2 2 1 1.52 2.19 0.39 o -1 2 1 297.17 289.16 3.86 o 0 2 1 0.36 1.71 0.27 o 1 2 1 41.57 40.73 0.92 o 2 2 1 790.44 771.84 9.11 o 3 2 1 685.88 723.90 8.62 o 4 2 1 48.69 53.19 2.09 o 5 2 1 155.18 141.33 2.38 o 6 2 1 14.87 12.50 0.92 o 7 2 1 22.34 22.55 1.14 o -7 3 1 5.75 4.16 1.72 o -6 3 1 212.04 201.94 6.26 o -5 3 1 39.35 38.91 0.94 o -4 3 1 0.21 0.07 0.40 o -3 3 1 39.88 43.38 0.91 o -2 3 1 167.99 158.47 2.02 o -1 3 1 25.04 21.17 0.50 o 0 3 1 287.73 273.28 4.71 o 1 3 1 6.60 8.26 0.49 o 2 3 1 31.24 32.66 0.80 o 3 3 1 193.60 188.59 2.34 o 4 3 1 36.57 37.01 1.00 o 5 3 1 69.09 71.67 1.72 o 6 3 1 28.78 24.14 1.05 o 7 3 1 5.06 6.07 1.29 o -7 4 1 1.76 1.61 3.22 o -6 4 1 6.28 7.07 0.93 o -5 4 1 2.50 2.18 0.63 o -4 4 1 8.00 9.20 0.56 o -3 4 1 81.07 75.22 1.09 o -2 4 1 200.87 190.07 2.42 o -1 4 1 26.18 33.41 0.78 o 0 4 1 87.47 80.57 1.49 o 1 4 1 206.61 186.15 3.71 o 2 4 1 215.42 188.48 3.44 o 3 4 1 41.74 37.09 0.90 o 4 4 1 55.46 53.35 1.23 o 5 4 1 52.91 46.91 2.22 o 6 4 1 73.72 69.73 1.84 o 7 4 1 4.69 3.27 1.10 o -7 5 1 17.05 16.32 1.60 o -6 5 1 4.33 4.16 2.18 o -5 5 1 50.26 51.67 1.31 o -4 5 1 8.51 8.79 0.70 o -3 5 1 77.04 80.40 1.30 o -2 5 1 260.42 225.76 3.42 o -1 5 1 84.93 74.22 1.09 o 0 5 1 89.48 103.49 1.84 o 1 5 1 150.00 137.36 2.32 o 2 5 1 20.42 20.49 0.71 o 3 5 1 132.56 137.43 2.41 o 4 5 1 0.46 2.18 0.97 o 5 5 1 199.87 203.90 9.99 o 6 5 1 23.74 22.84 1.54 o 7 5 1 17.60 21.95 1.50 o -7 6 1 66.93 67.32 2.23 o -6 6 1 156.35 160.35 4.78 o -5 6 1 513.03 524.69 8.30 o -4 6 1 12.40 12.90 0.83 o -3 6 1 119.50 126.61 3.08 o -2 6 1 1353.02 1492.46 21.63 o -1 6 1 115.27 112.59 1.42 o 0 6 1 327.48 287.01 4.77 o 1 6 1 306.82 296.24 4.59 o 2 6 1 28.88 34.66 0.94 o 3 6 1 193.78 179.39 9.41 o 4 6 1 164.43 175.11 4.38 o 5 6 1 66.43 65.85 3.44 o 6 6 1 13.44 15.93 1.54 o 7 6 1 13.80 10.54 1.43 o -7 7 1 14.00 18.63 1.58 o -6 7 1 283.57 292.08 12.62 o -5 7 1 87.50 89.70 2.02 o -4 7 1 69.44 67.73 1.60 o -3 7 1 388.45 415.12 6.51 o -2 7 1 765.18 865.51 11.32 o -1 7 1 12.06 11.73 0.50 o 0 7 1 36.38 38.02 1.32 o 1 7 1 2591.51 2756.55 39.50 o 2 7 1 695.23 730.61 10.82 o 3 7 1 78.29 81.76 2.87 o 4 7 1 796.67 797.47 16.95 o 5 7 1 710.23 715.20 19.18 o 6 7 1 31.52 33.92 1.86 o 7 7 1 7.32 6.69 1.27 o -7 8 1 1.91 2.76 1.84 o -6 8 1 4.18 4.86 1.27 o -5 8 1 447.40 454.53 9.24 o -4 8 1 427.32 416.30 7.59 o -3 8 1 109.79 113.09 2.51 o -2 8 1 621.91 638.26 10.26 o -1 8 1 1412.93 1523.74 19.65 o 0 8 1 277.51 246.71 5.59 o 1 8 1 1470.19 1648.21 23.83 o 2 8 1 944.90 1045.54 15.38 o 3 8 1 19.61 21.31 1.10 o 4 8 1 277.06 274.99 7.58 o 5 8 1 295.52 305.78 7.31 o 6 8 1 9.05 10.32 1.46 o 7 8 1 3.55 5.17 1.46 o -7 9 1 8.95 9.65 2.07 o -6 9 1 0.07 0.00 1.10 o -5 9 1 757.50 756.66 16.08 o -4 9 1 83.21 86.94 2.19 o -3 9 1 20.50 15.30 0.95 o -2 9 1 1951.87 2186.95 25.76 o -1 9 1 135.56 174.12 2.85 o 0 9 1 569.37 578.67 24.33 o 1 9 1 1252.39 1330.83 19.41 o 2 9 1 41.30 42.17 1.20 o 3 9 1 154.66 140.76 3.05 o 4 9 1 857.52 813.19 27.79 o 5 9 1 0.01 0.00 1.26 o 6 9 1 9.58 7.92 1.46 o 7 9 1 19.06 25.16 1.95 o -7 10 1 1.45 0.00 1.84 o -6 10 1 2.01 4.74 1.32 o -5 10 1 40.21 43.02 1.61 o -4 10 1 101.75 99.74 2.46 o -3 10 1 116.62 124.79 4.96 o -2 10 1 9.85 9.95 0.88 o -1 10 1 232.49 260.20 3.73 o 0 10 1 3.63 2.31 0.54 o 1 10 1 777.56 859.40 12.77 o 2 10 1 91.46 82.98 1.84 o 3 10 1 24.05 21.72 1.18 o 4 10 1 483.57 454.24 10.23 o 5 10 1 0.63 0.00 1.15 o 6 10 1 27.89 26.37 1.86 o 7 10 1 3.63 3.67 2.07 o -7 11 1 3.90 0.00 1.84 o -6 11 1 8.44 12.04 2.24 o -5 11 1 36.80 37.97 2.02 o -4 11 1 29.85 26.24 1.42 o -3 11 1 10.28 11.49 0.86 o -2 11 1 144.92 138.01 2.39 o -1 11 1 10.74 12.62 0.65 o 0 11 1 68.69 69.37 1.61 o 1 11 1 53.15 44.25 1.29 o 2 11 1 317.43 326.18 5.28 o 3 11 1 14.64 12.25 1.37 o 4 11 1 20.24 21.44 1.54 o 5 11 1 11.62 11.34 1.54 o 6 11 1 0.02 0.00 1.21 o -6 12 1 20.80 20.03 1.48 o -5 12 1 3.50 3.04 0.97 o -4 12 1 39.00 37.79 1.58 o -3 12 1 38.10 38.34 1.50 o -2 12 1 232.46 242.20 4.44 o -1 12 1 402.89 409.05 6.48 o 0 12 1 371.29 375.00 5.97 o 1 12 1 740.70 720.14 10.91 o 2 12 1 33.23 30.44 1.17 o 3 12 1 8.28 10.83 1.37 o 4 12 1 9.69 12.72 1.54 o 5 12 1 16.49 16.20 1.62 o 6 12 1 0.21 0.00 1.30 o -6 13 1 0.16 0.99 1.00 o -5 13 1 21.98 21.04 1.82 o -4 13 1 55.90 63.19 1.98 o -3 13 1 98.31 95.71 2.52 o -2 13 1 46.40 49.86 1.49 o -1 13 1 105.09 109.18 2.30 o 0 13 1 3.71 4.62 0.95 o 1 13 1 52.56 53.17 2.09 o 2 13 1 48.45 48.41 1.72 o 3 13 1 139.44 141.51 4.06 o 4 13 1 1.47 0.04 1.05 o 5 13 1 39.28 34.18 2.02 o 6 13 1 47.65 53.45 2.99 o -6 14 1 1.11 1.30 1.06 o -5 14 1 9.72 9.55 1.23 o -4 14 1 0.05 0.00 0.74 o -3 14 1 53.11 55.75 1.90 o -2 14 1 45.53 48.25 1.47 o -1 14 1 26.01 22.36 1.17 o 0 14 1 1.42 0.37 0.86 o 1 14 1 86.33 87.54 2.68 o 2 14 1 68.94 62.01 2.03 o 3 14 1 0.37 1.17 1.05 o 4 14 1 36.63 31.61 1.86 o 5 14 1 0.72 1.13 1.21 o 6 14 1 16.33 19.82 1.95 o -6 15 1 2.28 3.00 1.72 o -5 15 1 2.20 0.51 0.97 o -4 15 1 73.39 69.58 2.21 o -3 15 1 8.72 9.19 1.08 o -2 15 1 53.99 53.35 1.63 o -1 15 1 254.04 253.91 5.21 o 0 15 1 15.53 16.40 1.09 o 1 15 1 138.15 133.74 3.51 o 2 15 1 40.49 46.39 2.49 o 3 15 1 50.09 41.80 2.11 o 4 15 1 32.94 28.90 2.07 o 5 15 1 7.43 7.63 2.87 o 6 15 1 6.17 3.90 2.30 o -6 16 1 30.45 35.60 3.22 o -5 16 1 14.50 14.77 1.45 o -4 16 1 0.13 0.00 0.88 o -3 16 1 55.01 41.26 2.09 o -2 16 1 200.94 205.30 14.24 o -1 16 1 153.62 164.69 3.84 o 0 16 1 1591.28 1548.31 22.90 o 1 16 1 99.40 94.98 2.29 o 2 16 1 6.36 3.40 0.97 o 3 16 1 113.82 101.63 3.41 o 4 16 1 32.58 24.23 1.86 o 5 16 1 8.54 10.46 1.62 o -5 17 1 1.70 3.60 1.75 o -4 17 1 63.44 52.10 2.51 o -3 17 1 29.24 23.73 1.70 o -2 17 1 25.35 19.42 2.18 o -1 17 1 1210.74 1247.85 21.65 o 0 17 1 270.33 274.24 6.50 o 1 17 1 198.44 206.66 4.55 o 2 17 1 184.70 150.65 3.67 o 3 17 1 44.62 38.65 5.05 o 4 17 1 7.26 6.37 1.46 o 5 17 1 26.55 35.21 2.35 o -5 18 1 6.64 11.11 1.70 o -4 18 1 4.66 4.23 1.37 o -3 18 1 40.05 31.58 2.02 o -2 18 1 98.12 102.47 6.43 o -1 18 1 0.02 2.60 1.06 o 0 18 1 63.40 69.25 2.01 o 1 18 1 200.76 183.61 4.24 o 2 18 1 18.32 15.54 1.37 o 3 18 1 1.58 0.61 1.21 o 4 18 1 2.13 5.50 1.38 o 5 18 1 3.30 8.20 1.62 o -5 19 1 0.46 2.53 2.07 o -4 19 1 3.28 2.88 1.37 o -3 19 1 20.63 21.44 1.86 o -2 19 1 73.67 74.60 3.22 o -1 19 1 94.99 100.58 3.63 o 0 19 1 44.03 48.39 2.03 o 1 19 1 42.18 43.95 2.04 o 2 19 1 0.01 0.08 0.93 o 3 19 1 0.58 0.00 1.21 o 4 19 1 28.38 30.34 2.53 o -4 20 1 0.60 1.35 1.27 o -3 20 1 0.00 0.00 1.49 o -2 20 1 48.00 56.53 3.22 o -1 20 1 12.05 14.67 1.50 o 0 20 1 199.82 217.42 4.95 o 1 20 1 4.61 4.98 1.19 o 2 20 1 2.86 2.86 1.37 o 3 20 1 2.24 1.38 1.30 o 4 20 1 2.91 5.57 1.54 o -4 21 1 1.10 0.00 1.30 o -3 21 1 15.70 20.86 1.86 o -2 21 1 4.76 5.93 1.54 o -1 21 1 16.82 20.02 1.72 o 0 21 1 3.60 5.83 1.54 o 1 21 1 0.53 0.00 1.06 o 2 21 1 2.67 3.12 1.61 o 3 21 1 22.99 22.26 2.02 o 4 21 1 0.09 0.00 2.07 o -3 22 1 12.93 15.78 1.95 o -2 22 1 25.50 25.60 2.19 o -1 22 1 1.06 1.08 1.14 o 0 22 1 15.31 19.04 2.02 o 1 22 1 45.72 52.94 3.10 o 2 22 1 24.73 29.14 4.25 o 3 22 1 10.29 15.28 2.02 o -3 23 1 2.35 2.76 2.07 o -2 23 1 0.11 0.00 1.37 o -1 23 1 44.16 53.05 2.99 o 0 23 1 13.29 21.21 2.19 o 1 23 1 0.00 1.38 1.84 o 2 23 1 9.40 11.95 1.95 o 3 23 1 4.27 6.89 2.76 o -2 24 1 18.64 21.87 2.64 o -1 24 1 0.72 1.15 2.07 o 0 24 1 19.71 27.92 2.76 o 1 24 1 7.89 7.81 1.95 o 2 24 1 2.86 2.07 2.30 o -1 25 1 17.56 23.88 3.44 o 0 25 1 1.87 2.69 1.60 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