#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:40:58 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181185 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/64/2226415.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_2226415_Fobs loop_ _publ_author_name 'Lewi\'nska, Agnieszka' _publ_section_title ; (2-Decanamidoethyl)dimethylamine N-oxide ; _journal_coeditor_code DS2034 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1731 _journal_volume 66 _journal_year 2010 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 79.550 _cell_angle_beta 86.380 _cell_angle_gamma 86.360 _cell_length_a 5.3780 _cell_length_b 8.1130 _cell_length_c 17.8010 _exptl_crystal_F_000 288.00 _reflns_d_resolution_high 0.8409 _cod_data_source_file ds2034Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' eda10 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 129.24 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -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 5.48 4.08 0.45 o 2 0 0 15.30 16.93 0.41 o 3 0 0 24.00 25.91 0.53 o 4 0 0 327.61 335.94 1.38 o 5 0 0 4.04 4.07 0.53 o 6 0 0 65.78 67.13 1.03 o -6 1 0 22.63 24.31 0.77 o -5 1 0 63.70 70.19 0.96 o -4 1 0 157.54 171.33 1.06 o -3 1 0 63.27 63.30 0.63 o -2 1 0 39.54 38.59 0.60 o -1 1 0 128.81 158.61 2.87 o 1 1 0 63.25 71.50 0.76 o 2 1 0 156.31 146.55 1.43 o 3 1 0 134.51 135.34 1.37 o 4 1 0 112.77 110.85 1.05 o 5 1 0 4.63 4.13 0.53 o 6 1 0 50.29 53.58 0.93 o -6 2 0 9.78 10.13 0.74 o -5 2 0 57.52 58.62 0.87 o -4 2 0 3.59 3.41 0.42 o -3 2 0 0.01 0.40 0.33 o -2 2 0 327.53 373.31 6.52 o -1 2 0 62.48 55.28 1.12 o 0 2 0 263.32 278.58 1.03 o 1 2 0 2.01 0.54 0.51 o 2 2 0 1246.14 1296.35 11.83 o 3 2 0 159.30 168.70 1.97 o 4 2 0 187.26 183.50 1.06 o 5 2 0 1.21 1.51 0.57 o 6 2 0 2.79 3.14 0.79 o -5 3 0 163.78 168.48 1.94 o -4 3 0 0.92 0.84 0.45 o -3 3 0 107.62 101.94 0.85 o -2 3 0 202.41 209.49 3.13 o -1 3 0 475.65 484.79 3.74 o 0 3 0 3.10 1.85 0.33 o 1 3 0 943.67 920.04 3.36 o 2 3 0 2.51 1.17 0.56 o 3 3 0 19.17 20.90 0.70 o 4 3 0 3.27 3.81 0.56 o 5 3 0 44.57 44.48 0.93 o 6 3 0 83.75 97.38 1.51 o -5 4 0 71.48 71.74 1.20 o -4 4 0 128.28 131.82 1.65 o -3 4 0 32.67 32.88 0.60 o -2 4 0 1012.13 1184.03 17.46 o -1 4 0 21.06 18.06 0.60 o 0 4 0 117.09 120.92 3.72 o 1 4 0 24.97 26.96 0.69 o 2 4 0 39.03 29.48 0.67 o 3 4 0 15.92 14.39 0.79 o 4 4 0 72.74 69.53 2.24 o 5 4 0 27.31 23.58 0.81 o -5 5 0 11.78 14.96 0.79 o -4 5 0 6.37 5.70 0.62 o -3 5 0 122.31 130.08 2.57 o -2 5 0 9.27 10.06 0.57 o -1 5 0 212.94 235.02 1.67 o 0 5 0 78.59 74.95 1.47 o 1 5 0 11.35 11.57 0.39 o 2 5 0 13.63 12.02 0.45 o 3 5 0 50.75 50.42 0.95 o 4 5 0 23.12 17.98 0.78 o 5 5 0 1.06 0.76 0.63 o -4 6 0 43.23 44.70 1.04 o -3 6 0 8.02 5.41 0.62 o -2 6 0 101.41 94.34 1.34 o -1 6 0 37.12 33.87 0.62 o 0 6 0 143.61 142.68 4.75 o 1 6 0 14.54 14.05 0.47 o 2 6 0 1.72 1.35 0.43 o 3 6 0 1.84 1.58 0.57 o 4 6 0 13.41 14.64 0.80 o 5 6 0 3.58 3.59 0.72 o -4 7 0 0.35 0.44 0.74 o -3 7 0 26.94 25.12 1.13 o -2 7 0 1.36 1.31 0.51 o -1 7 0 3.68 4.35 0.71 o 0 7 0 26.72 24.29 0.84 o 1 7 0 181.07 181.87 2.20 o 2 7 0 1.32 1.37 0.53 o 3 7 0 24.59 30.10 1.18 o 4 7 0 17.90 15.02 1.03 o -3 8 0 12.87 11.71 0.79 o -2 8 0 146.42 147.88 1.89 o -1 8 0 13.40 12.57 1.27 o 0 8 0 193.71 193.11 1.97 o 1 8 0 66.37 66.23 1.20 o 2 8 0 3.20 2.01 0.58 o 3 8 0 23.66 28.24 1.54 o -1 9 0 98.74 106.02 1.74 o 0 9 0 7.31 6.62 0.84 o 1 9 0 13.49 15.12 1.12 o 2 9 0 2.57 3.77 0.70 o -2 -9 1 0.69 1.26 0.73 o -1 -9 1 11.57 14.65 1.12 o 0 -9 1 57.88 58.46 1.34 o 1 -9 1 245.84 255.53 2.50 o -3 -8 1 13.85 10.70 0.93 o -2 -8 1 30.91 28.68 1.10 o -1 -8 1 31.99 30.16 0.86 o 0 -8 1 3.52 2.45 0.74 o 1 -8 1 1.42 1.41 0.78 o 2 -8 1 46.51 48.89 1.28 o 3 -8 1 5.08 4.31 0.68 o -4 -7 1 0.33 0.80 0.80 o -3 -7 1 1.03 1.20 0.68 o -2 -7 1 23.13 24.14 0.70 o -1 -7 1 62.64 60.58 0.97 o 0 -7 1 77.09 75.81 1.26 o 1 -7 1 130.91 135.04 1.63 o 2 -7 1 37.58 37.06 0.91 o 3 -7 1 0.62 0.23 0.63 o -5 -6 1 1.45 1.27 0.70 o -4 -6 1 22.80 18.05 0.81 o -3 -6 1 4.92 7.29 0.69 o -2 -6 1 26.80 23.88 0.67 o -1 -6 1 9.60 10.53 0.50 o 0 -6 1 36.55 33.10 0.84 o 1 -6 1 44.01 37.40 0.70 o 2 -6 1 176.00 164.57 1.69 o 3 -6 1 13.56 10.47 0.90 o 4 -6 1 18.37 16.73 0.81 o -5 -5 1 0.49 0.44 0.63 o -4 -5 1 27.27 22.15 0.75 o -3 -5 1 42.99 42.97 0.70 o -2 -5 1 5.01 6.67 0.44 o -1 -5 1 6.24 6.47 0.38 o 0 -5 1 69.21 75.06 2.28 o 1 -5 1 199.69 223.98 1.63 o 2 -5 1 0.02 0.00 0.38 o 3 -5 1 7.34 4.02 0.58 o 4 -5 1 60.03 58.37 1.04 o 5 -5 1 8.20 9.14 0.79 o -5 -4 1 0.36 1.94 0.62 o -4 -4 1 25.28 21.71 0.99 o -3 -4 1 76.99 76.45 0.97 o -2 -4 1 0.44 0.49 0.42 o -1 -4 1 24.42 26.52 0.63 o 0 -4 1 2.75 2.44 0.39 o 1 -4 1 11.51 10.05 0.72 o 2 -4 1 64.87 70.24 1.25 o 3 -4 1 192.31 189.81 2.12 o 4 -4 1 336.96 333.42 6.90 o 5 -4 1 21.30 21.21 1.20 o -6 -3 1 4.80 5.09 0.83 o -5 -3 1 25.75 25.07 0.81 o -4 -3 1 40.94 42.15 0.81 o -3 -3 1 78.63 82.51 0.95 o -2 -3 1 274.56 280.16 2.15 o -1 -3 1 1143.53 1204.83 7.48 o 0 -3 1 5.75 4.58 0.57 o 1 -3 1 645.54 696.65 2.05 o 2 -3 1 17.91 14.81 0.55 o 3 -3 1 12.28 8.97 0.45 o 4 -3 1 0.72 0.57 0.45 o 5 -3 1 68.64 70.32 1.28 o -6 -2 1 0.89 0.31 0.81 o -5 -2 1 22.43 23.03 0.84 o -4 -2 1 179.57 178.19 1.67 o -3 -2 1 88.53 97.48 2.15 o -2 -2 1 1825.09 1936.26 37.99 o -1 -2 1 242.84 241.24 2.46 o 0 -2 1 0.01 0.72 0.51 o 1 -2 1 442.67 467.59 1.56 o 2 -2 1 0.29 0.18 0.41 o 3 -2 1 1.73 2.45 0.40 o 4 -2 1 106.20 111.46 0.93 o 5 -2 1 105.14 117.47 1.17 o 6 -2 1 28.22 29.97 0.84 o -6 -1 1 74.89 83.92 1.57 o -5 -1 1 33.05 32.60 0.70 o -4 -1 1 151.96 151.16 2.14 o -3 -1 1 1375.05 1441.38 9.33 o -2 -1 1 42.88 41.57 0.89 o -1 -1 1 2452.86 2612.48 8.69 o 0 -1 1 72.92 70.64 1.61 o 1 -1 1 14415.24 14949.27 36.57 o 2 -1 1 0.96 0.77 0.37 o 3 -1 1 214.43 213.10 3.33 o 4 -1 1 2.82 1.96 0.38 o 5 -1 1 604.02 629.51 2.45 o 6 -1 1 21.20 22.05 0.76 o -6 0 1 153.71 167.86 1.50 o -5 0 1 1.89 1.17 0.48 o -4 0 1 190.56 186.23 1.40 o -3 0 1 541.03 573.39 5.41 o -2 0 1 130.31 132.20 1.34 o -1 0 1 353.69 318.01 1.45 o 1 0 1 68.50 62.58 1.32 o 2 0 1 23.31 23.27 0.47 o 3 0 1 90.15 85.35 0.83 o 4 0 1 100.34 104.93 1.50 o 5 0 1 18.84 19.05 0.64 o 6 0 1 0.45 0.40 0.58 o -6 1 1 43.17 44.35 0.91 o -5 1 1 59.11 62.28 1.34 o -4 1 1 251.12 255.52 3.03 o -3 1 1 27.31 26.14 0.56 o -2 1 1 116.55 122.70 0.87 o -1 1 1 86.04 54.87 2.60 o 1 1 1 516.13 493.23 9.77 o 2 1 1 59.00 52.15 0.89 o 3 1 1 72.23 67.01 0.76 o 4 1 1 320.53 328.98 2.15 o 5 1 1 2.33 1.94 0.48 o 6 1 1 6.81 7.58 0.65 o -6 2 1 1.74 2.01 0.63 o -5 2 1 12.87 13.60 0.64 o -4 2 1 42.23 43.05 1.07 o -3 2 1 8.09 5.90 0.36 o -2 2 1 402.20 444.65 6.19 o -1 2 1 54.69 50.08 0.82 o 0 2 1 148.30 138.19 1.24 o 1 2 1 34.71 34.86 0.42 o 2 2 1 1965.45 1991.98 25.18 o 3 2 1 341.22 331.55 3.28 o 4 2 1 84.30 78.63 0.76 o 5 2 1 0.52 1.18 0.45 o 6 2 1 26.73 26.84 1.70 o -5 3 1 379.91 400.16 2.62 o -4 3 1 132.30 139.60 1.11 o -3 3 1 257.23 260.94 1.65 o -2 3 1 337.32 375.70 6.96 o -1 3 1 2517.91 2752.36 10.57 o 0 3 1 190.45 193.55 3.17 o 1 3 1 150.76 139.72 1.34 o 2 3 1 0.02 0.32 0.56 o 3 3 1 784.19 804.60 6.75 o 4 3 1 0.27 0.84 0.52 o 5 3 1 172.95 173.59 1.71 o 6 3 1 0.67 0.53 0.80 o -5 4 1 211.92 221.67 1.65 o -4 4 1 1.17 0.91 0.60 o -3 4 1 3.37 5.28 0.45 o -2 4 1 0.27 0.14 0.31 o -1 4 1 10.97 14.01 0.52 o 0 4 1 231.48 239.72 1.28 o 1 4 1 148.24 149.09 1.19 o 2 4 1 1662.63 1694.10 7.53 o 3 4 1 5.32 4.63 0.54 o 4 4 1 22.72 22.64 1.13 o 5 4 1 28.04 25.10 0.81 o -5 5 1 1.49 1.17 0.67 o -4 5 1 6.04 6.17 0.89 o -3 5 1 275.20 272.20 1.72 o -2 5 1 52.20 49.84 0.89 o -1 5 1 17.92 17.75 0.70 o 0 5 1 192.88 185.95 1.80 o 1 5 1 57.66 61.18 0.90 o 2 5 1 13.39 13.29 0.85 o 3 5 1 12.62 11.17 0.65 o 4 5 1 5.77 4.07 0.65 o 5 5 1 3.32 3.23 0.70 o -4 6 1 45.15 44.47 2.06 o -3 6 1 8.81 8.01 0.63 o -2 6 1 7.98 7.81 0.55 o -1 6 1 24.26 23.34 0.58 o 0 6 1 406.63 397.01 3.28 o 1 6 1 9.04 9.00 0.43 o 2 6 1 0.18 0.22 0.43 o 3 6 1 4.10 5.05 0.65 o 4 6 1 48.95 57.66 3.58 o 5 6 1 12.38 8.81 0.75 o -4 7 1 2.92 2.42 0.74 o -3 7 1 82.07 74.99 1.63 o -2 7 1 0.05 0.00 0.51 o -1 7 1 33.18 27.71 1.14 o 0 7 1 8.07 9.57 0.74 o 1 7 1 46.31 48.78 0.72 o 2 7 1 0.00 0.34 0.48 o 3 7 1 4.18 6.78 0.78 o 4 7 1 11.06 14.88 0.93 o -3 8 1 6.35 5.70 0.75 o -2 8 1 72.05 66.74 1.01 o -1 8 1 30.28 30.62 1.25 o 0 8 1 1.68 0.65 0.74 o 1 8 1 0.55 0.91 0.57 o 2 8 1 5.27 7.55 0.64 o 3 8 1 0.01 0.43 0.78 o -1 9 1 2.00 1.86 0.87 o 0 9 1 64.87 67.88 1.74 o 1 9 1 9.41 10.07 1.79 o 2 9 1 1.52 1.55 0.69 o -1 -9 2 0.09 0.54 1.43 o 0 -9 2 9.95 9.60 0.94 o 1 -9 2 84.90 84.07 1.61 o -3 -8 2 0.43 1.08 0.90 o -2 -8 2 104.49 108.73 1.95 o -1 -8 2 0.23 0.44 0.62 o 0 -8 2 0.03 0.16 0.74 o 1 -8 2 245.59 241.87 5.47 o 2 -8 2 12.54 12.77 1.02 o -4 -7 2 1.12 1.94 0.80 o -3 -7 2 106.04 112.07 1.28 o -2 -7 2 27.49 25.26 1.48 o -1 -7 2 4.59 3.39 0.57 o 0 -7 2 39.29 42.44 1.23 o 1 -7 2 0.18 0.00 0.71 o 2 -7 2 94.29 95.23 1.50 o 3 -7 2 60.96 58.92 1.77 o -4 -6 2 311.70 323.16 7.42 o -3 -6 2 2.41 3.86 0.49 o -2 -6 2 33.10 29.71 1.40 o -1 -6 2 33.15 33.39 0.91 o 0 -6 2 40.47 37.66 0.87 o 1 -6 2 9.37 9.10 0.67 o 2 -6 2 140.76 133.93 2.59 o 3 -6 2 37.94 33.15 1.18 o 4 -6 2 64.22 59.84 1.39 o -5 -5 2 4.26 3.23 0.66 o -4 -5 2 188.16 168.73 2.25 o -3 -5 2 9.96 10.63 0.46 o -2 -5 2 27.95 31.34 0.63 o -1 -5 2 7.92 7.92 0.45 o 0 -5 2 36.93 37.72 1.16 o 1 -5 2 83.53 85.74 1.13 o 2 -5 2 6.74 6.31 0.43 o 3 -5 2 104.36 103.88 1.45 o 4 -5 2 99.40 104.11 2.49 o 5 -5 2 11.20 10.01 1.03 o -5 -4 2 28.89 27.84 0.86 o -4 -4 2 0.40 0.46 0.52 o -3 -4 2 23.24 23.03 0.53 o -2 -4 2 131.59 132.62 2.87 o -1 -4 2 168.34 169.80 3.48 o 0 -4 2 75.12 70.65 1.20 o 1 -4 2 11.77 12.80 0.53 o 2 -4 2 2.02 1.27 0.36 o 3 -4 2 161.35 143.74 1.44 o 4 -4 2 290.69 297.33 1.85 o 5 -4 2 9.10 9.07 0.70 o -6 -3 2 0.07 0.32 0.80 o -5 -3 2 83.01 77.82 1.10 o -4 -3 2 109.97 112.33 2.12 o -3 -3 2 11.49 11.17 0.49 o -2 -3 2 39.36 43.95 0.69 o -1 -3 2 1057.45 1094.00 11.30 o 0 -3 2 23.10 24.37 0.76 o 1 -3 2 360.71 405.86 2.47 o 2 -3 2 153.42 179.31 2.31 o 3 -3 2 85.10 77.68 0.78 o 4 -3 2 19.44 18.56 1.12 o 5 -3 2 0.01 0.46 0.59 o -6 -2 2 116.62 137.53 1.75 o -5 -2 2 6.20 6.69 0.83 o -4 -2 2 144.34 145.30 2.09 o -3 -2 2 62.80 68.89 1.32 o -2 -2 2 960.13 1033.31 3.62 o -1 -2 2 210.42 210.65 1.24 o 0 -2 2 53.59 40.27 1.34 o 1 -2 2 67.35 75.38 0.83 o 2 -2 2 255.80 297.39 4.83 o 3 -2 2 49.56 46.89 0.67 o 4 -2 2 116.88 123.25 1.39 o 5 -2 2 1.92 1.80 0.54 o 6 -2 2 142.43 146.41 1.81 o -6 -1 2 0.00 1.39 0.70 o -5 -1 2 20.30 22.89 1.04 o -4 -1 2 18.43 21.40 0.46 o -3 -1 2 509.66 522.17 6.68 o -2 -1 2 769.20 831.95 3.01 o -1 -1 2 1150.80 1202.79 4.37 o 0 -1 2 402.93 402.12 5.82 o 1 -1 2 156.99 152.33 1.79 o 2 -1 2 396.46 412.34 4.21 o 3 -1 2 233.12 243.78 2.59 o 4 -1 2 18.99 18.13 0.43 o 5 -1 2 7.45 7.18 0.55 o 6 -1 2 22.29 22.97 0.79 o -6 0 2 24.50 27.29 1.47 o -5 0 2 0.00 0.10 0.45 o -4 0 2 7.13 6.87 0.61 o -3 0 2 718.26 725.64 6.03 o -2 0 2 412.33 416.31 3.00 o -1 0 2 81.39 85.79 1.49 o 1 0 2 36.01 36.09 0.56 o 2 0 2 133.86 134.31 1.58 o 3 0 2 105.30 102.64 1.84 o 4 0 2 21.73 21.54 0.94 o 5 0 2 269.10 282.83 1.66 o 6 0 2 47.49 50.84 0.97 o -6 1 2 113.75 119.50 2.41 o -5 1 2 1.74 1.56 0.53 o -4 1 2 5.67 4.91 0.39 o -3 1 2 109.66 103.22 1.19 o -2 1 2 29.44 32.61 0.63 o -1 1 2 139.61 137.36 5.73 o 0 1 2 37.39 34.95 0.51 o 1 1 2 564.46 590.52 2.15 o 2 1 2 254.37 252.17 1.17 o 3 1 2 0.95 0.50 0.26 o 4 1 2 57.39 63.01 0.75 o 5 1 2 4.27 3.84 0.49 o 6 1 2 9.61 10.42 0.78 o -6 2 2 38.36 39.36 0.92 o -5 2 2 9.62 9.47 0.59 o -4 2 2 883.57 910.59 4.39 o -3 2 2 37.89 34.92 0.67 o -2 2 2 14.77 18.11 0.76 o -1 2 2 906.31 908.52 7.08 o 0 2 2 14656.12 15145.51 77.05 o 1 2 2 1740.23 1839.42 19.57 o 2 2 2 928.33 946.95 12.72 o 3 2 2 103.07 97.48 1.56 o 4 2 2 679.34 682.74 4.35 o 5 2 2 3.43 3.57 0.45 o 6 2 2 3.29 2.50 0.59 o -5 3 2 42.49 42.94 1.46 o -4 3 2 710.63 744.79 3.57 o -3 3 2 147.01 147.87 1.70 o -2 3 2 751.07 806.33 3.60 o -1 3 2 194.00 181.95 2.04 o 0 3 2 177.03 176.14 1.60 o 1 3 2 248.24 237.36 3.26 o 2 3 2 30.41 28.83 0.90 o 3 3 2 742.18 730.58 2.67 o 4 3 2 7.64 6.12 0.54 o 5 3 2 156.73 157.66 1.45 o 6 3 2 0.00 0.00 0.78 o -5 4 2 14.79 14.53 0.64 o -4 4 2 177.44 180.84 1.65 o -3 4 2 0.25 0.83 0.50 o -2 4 2 51.63 49.08 0.71 o -1 4 2 122.33 112.60 1.42 o 0 4 2 242.96 243.83 1.29 o 1 4 2 285.03 271.45 3.73 o 2 4 2 1012.00 1047.34 7.47 o 3 4 2 3.30 2.96 0.52 o 4 4 2 0.05 0.06 0.54 o 5 4 2 0.03 0.00 0.60 o -5 5 2 7.69 6.75 0.73 o -4 5 2 39.63 37.91 1.19 o -3 5 2 253.99 251.22 1.66 o -2 5 2 4.77 6.99 0.44 o -1 5 2 39.64 41.40 0.56 o 0 5 2 216.50 212.43 1.90 o 1 5 2 155.99 152.93 1.37 o 2 5 2 29.13 26.05 0.69 o 3 5 2 5.72 4.49 0.54 o 4 5 2 0.07 0.00 0.65 o 5 5 2 35.82 31.58 1.21 o -4 6 2 37.12 39.81 1.22 o -3 6 2 30.47 25.80 0.89 o -2 6 2 19.52 26.73 1.02 o -1 6 2 2.73 2.51 0.40 o 0 6 2 348.39 357.36 3.36 o 1 6 2 6.46 7.98 0.50 o 2 6 2 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