#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2207482.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_2207482_Fobs loop_ _publ_author_name 'Tan, Bin' 'Fang, Hua' 'Huang, Rong-Bin' 'Wei, Zan-Bin' 'Jin, Li-Ren' _publ_section_title ; (3S,4S)-4-Amino-5-phenylpentane-1,3-diol ; _journal_coeditor_code CI6669 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o4382 _journal_page_last o4383 _journal_volume 61 _journal_year 2005 _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 95.379 _cell_angle_gamma 90.000 _cell_length_a 7.9600 _cell_length_b 5.4531 _cell_length_c 12.1420 _exptl_crystal_F_000 212.00 _reflns_d_resolution_high 0.8410 _[local]_cod_data_source_file ci6669Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' CI6669 C11 H17 N O2' _shelx_refln_list_code 4 _shelx_f_calc_maximum 48.08 _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 0 205.35 205.35 5.11 o 3 0 0 48.19 51.05 1.16 o 4 0 0 186.12 172.69 3.42 o 5 0 0 1.38 1.22 0.13 o 6 0 0 29.20 33.58 0.83 o 7 0 0 79.31 71.01 2.62 o 8 0 0 41.60 40.88 1.89 o 9 0 0 13.45 12.15 0.96 o 1 1 0 1430.77 1397.95 28.35 o 2 1 0 1940.39 1828.48 51.01 o 3 1 0 277.44 278.26 3.59 o 4 1 0 193.43 209.26 2.47 o 5 1 0 65.73 67.21 1.54 o 6 1 0 29.93 27.66 0.73 o 7 1 0 13.01 10.75 0.44 o 8 1 0 0.30 0.33 0.12 o 9 1 0 0.83 1.14 0.19 o 0 2 0 1220.04 1205.42 29.01 o 1 2 0 37.31 38.36 1.93 o 2 2 0 92.63 90.66 1.34 o 3 2 0 321.92 340.05 5.22 o 4 2 0 52.21 56.89 1.20 o 5 2 0 11.12 9.39 0.44 o 6 2 0 2.73 2.74 0.28 o 7 2 0 18.24 18.71 0.63 o 8 2 0 24.63 23.88 0.90 o 1 3 0 25.21 31.41 0.96 o 2 3 0 55.15 49.44 1.05 o 4 3 0 7.61 7.90 0.48 o 5 3 0 3.11 3.49 0.30 o 6 3 0 18.43 16.78 0.69 o 7 3 0 7.52 7.91 0.46 o 8 3 0 1.11 2.11 0.24 o 0 4 0 28.22 27.28 1.45 o 2 4 0 2.69 3.02 0.57 o 3 4 0 140.10 134.19 3.34 o 4 4 0 87.88 85.08 2.48 o 5 4 0 25.54 24.71 1.19 o 6 4 0 2.45 2.69 0.41 o 7 4 0 1.00 1.05 0.19 o 1 5 0 66.13 64.31 2.89 o 2 5 0 0.76 1.14 0.25 o 3 5 0 6.85 7.77 0.60 o 4 5 0 0.16 0.21 0.11 o 5 5 0 16.86 16.62 0.99 o 6 5 0 0.21 0.51 0.27 o 1 6 0 1.22 1.42 0.30 o 2 6 0 2.93 2.20 0.33 o 3 6 0 6.12 6.19 0.55 o -9 0 1 17.85 18.36 1.21 o -8 0 1 46.23 43.24 1.94 o -7 0 1 192.08 175.56 5.32 o -6 0 1 9.40 9.05 0.37 o -5 0 1 44.16 42.80 0.93 o -4 0 1 19.87 20.81 0.99 o -3 0 1 219.46 227.08 3.41 o -1 0 1 227.08 222.03 3.23 o 1 0 1 1232.73 1105.03 77.28 o 2 0 1 0.99 1.63 0.22 o 3 0 1 761.63 791.30 13.89 o 4 0 1 162.24 192.69 3.65 o 5 0 1 7.88 7.53 0.34 o 6 0 1 56.29 54.86 1.46 o 7 0 1 2.76 3.17 0.43 o 8 0 1 38.53 37.07 1.79 o 9 0 1 5.91 5.60 0.60 o -9 1 1 9.47 9.26 0.56 o -8 1 1 2.38 2.69 0.29 o -7 1 1 10.70 12.96 0.46 o -6 1 1 55.15 56.40 1.11 o -5 1 1 10.12 10.21 0.29 o -4 1 1 6.35 6.29 0.17 o -3 1 1 1082.38 1067.25 11.77 o -2 1 1 197.43 186.72 3.84 o -1 1 1 1391.53 1337.62 18.93 o 0 1 1 2311.21 2053.98 77.00 o 1 1 1 539.03 529.81 5.89 o 2 1 1 57.25 57.73 0.95 o 3 1 1 60.93 54.85 0.84 o 4 1 1 315.61 337.22 5.15 o 5 1 1 21.75 13.22 0.89 o 6 1 1 42.50 40.49 1.24 o 7 1 1 49.13 41.86 1.10 o 8 1 1 16.62 15.19 0.74 o 9 1 1 6.32 7.88 0.52 o -9 2 1 8.88 8.44 1.02 o -8 2 1 2.81 2.68 0.25 o -7 2 1 27.33 22.92 0.70 o -6 2 1 1.30 1.26 0.17 o -5 2 1 34.80 31.55 1.51 o -4 2 1 83.94 81.40 1.64 o -3 2 1 36.52 38.59 0.92 o -2 2 1 172.60 184.11 3.40 o -1 2 1 29.10 24.39 0.76 o 0 2 1 670.61 683.16 15.78 o 1 2 1 33.66 37.80 0.78 o 2 2 1 352.76 358.36 5.25 o 3 2 1 16.65 12.58 0.43 o 4 2 1 132.28 137.74 2.41 o 5 2 1 33.28 28.94 1.01 o 6 2 1 6.62 6.24 0.35 o 7 2 1 40.90 38.28 1.10 o 8 2 1 18.67 19.45 0.76 o -8 3 1 4.39 4.23 0.31 o -7 3 1 10.26 12.28 0.52 o -6 3 1 11.95 12.73 0.58 o -5 3 1 6.76 6.49 0.39 o -4 3 1 37.58 36.20 1.01 o -2 3 1 61.76 62.76 1.26 o -1 3 1 110.74 127.31 2.20 o 0 3 1 206.80 217.16 4.15 o 1 3 1 47.03 48.14 1.04 o 2 3 1 2.82 3.43 0.19 o 3 3 1 45.91 37.05 5.31 o 4 3 1 91.93 88.85 1.79 o 5 3 1 26.35 26.29 0.82 o 6 3 1 12.47 12.76 0.70 o 7 3 1 29.30 26.69 0.95 o 8 3 1 0.61 0.73 0.12 o -7 4 1 2.58 3.48 0.33 o -6 4 1 5.69 6.38 0.53 o -5 4 1 22.95 23.34 1.13 o -4 4 1 27.80 25.45 1.14 o -3 4 1 191.12 203.06 4.55 o -1 4 1 1.88 2.30 0.29 o 0 4 1 42.31 40.00 1.17 o 1 4 1 51.90 50.70 1.18 o 2 4 1 34.23 32.89 1.16 o 3 4 1 7.54 7.39 0.50 o 4 4 1 10.94 10.54 0.63 o 5 4 1 26.27 26.64 1.74 o 6 4 1 11.50 10.61 0.94 o 7 4 1 14.00 13.43 0.75 o -6 5 1 2.50 2.28 0.36 o -5 5 1 9.43 9.49 0.69 o -4 5 1 29.44 28.65 1.93 o -3 5 1 11.77 11.49 0.74 o -2 5 1 18.36 17.54 0.93 o -1 5 1 78.43 75.16 2.22 o 0 5 1 24.94 25.90 1.49 o 1 5 1 38.92 40.75 1.38 o 2 5 1 11.13 9.81 0.62 o 3 5 1 2.96 3.81 0.70 o 4 5 1 8.06 7.38 0.62 o 5 5 1 5.26 6.08 0.88 o -3 6 1 19.42 19.94 1.57 o -2 6 1 17.16 18.51 0.99 o -1 6 1 11.50 12.04 0.83 o 1 6 1 3.74 3.12 0.42 o 2 6 1 0.27 0.51 0.15 o 3 6 1 7.16 6.70 0.59 o -9 0 2 10.04 12.45 0.94 o -8 0 2 12.55 12.47 0.89 o -7 0 2 18.75 18.47 1.06 o -6 0 2 100.96 104.02 1.90 o -5 0 2 68.03 63.63 1.25 o -4 0 2 19.33 20.19 0.53 o -3 0 2 76.84 79.84 1.37 o -2 0 2 1412.84 1374.31 19.34 o -1 0 2 231.46 225.28 3.34 o 0 0 2 419.05 393.77 6.98 o 1 0 2 11.82 10.37 0.44 o 2 0 2 0.02 0.09 0.04 o 3 0 2 797.02 831.85 14.62 o 4 0 2 64.07 63.95 1.44 o 6 0 2 6.32 6.60 0.60 o 7 0 2 60.21 53.43 2.19 o 8 0 2 5.38 6.87 0.68 o 9 0 2 7.57 8.36 0.79 o -9 1 2 9.53 9.69 0.57 o -8 1 2 4.79 5.09 0.38 o -7 1 2 102.90 93.48 2.01 o -6 1 2 32.91 31.72 0.75 o -5 1 2 3.62 4.12 0.15 o -4 1 2 394.19 421.06 4.40 o -3 1 2 1230.50 1272.74 12.73 o -2 1 2 628.21 619.82 6.91 o -1 1 2 327.91 322.24 4.06 o 0 1 2 1866.94 1668.97 23.09 o 1 1 2 498.46 493.70 5.50 o 2 1 2 50.64 49.40 0.76 o 3 1 2 66.99 73.38 1.30 o 4 1 2 233.01 231.43 3.09 o 5 1 2 243.09 235.81 4.75 o 6 1 2 31.19 30.32 0.81 o 7 1 2 1.57 2.60 0.62 o 8 1 2 34.73 32.38 1.54 o 9 1 2 19.59 19.98 1.23 o -8 2 2 3.68 4.51 0.30 o -7 2 2 8.76 10.32 0.44 o -6 2 2 16.09 16.11 0.60 o -5 2 2 36.81 37.60 0.87 o -4 2 2 56.50 54.97 1.08 o -3 2 2 87.82 97.65 1.34 o -2 2 2 56.08 59.68 1.11 o -1 2 2 241.94 257.57 3.89 o 0 2 2 507.86 529.00 11.83 o 1 2 2 32.51 31.77 0.60 o 2 2 2 63.23 73.25 0.99 o 3 2 2 170.15 179.15 2.46 o 4 2 2 0.04 0.29 0.07 o 5 2 2 20.87 20.08 0.83 o 6 2 2 25.97 23.35 0.74 o 7 2 2 9.37 7.88 0.41 o 8 2 2 31.02 30.35 1.00 o -8 3 2 0.35 0.63 0.10 o -7 3 2 11.87 10.31 0.58 o -6 3 2 56.88 56.20 1.69 o -5 3 2 68.25 65.86 1.37 o -4 3 2 65.69 62.80 1.82 o -3 3 2 478.70 495.75 9.39 o -2 3 2 1.54 0.97 0.12 o -1 3 2 5.62 5.73 0.27 o 0 3 2 286.39 308.55 5.69 o 1 3 2 278.83 314.93 4.86 o 2 3 2 5.38 4.83 0.20 o 3 3 2 34.06 34.28 0.89 o 4 3 2 41.24 37.06 0.97 o 5 3 2 10.79 10.27 0.48 o 6 3 2 15.21 13.52 0.57 o 7 3 2 56.53 50.42 1.96 o 8 3 2 16.99 17.63 0.77 o -7 4 2 3.09 3.43 0.40 o -6 4 2 18.25 17.93 0.81 o -5 4 2 5.89 5.69 0.54 o -4 4 2 78.99 79.59 2.30 o -2 4 2 173.25 171.19 3.55 o -1 4 2 35.80 31.79 0.85 o 0 4 2 37.57 40.55 1.19 o 1 4 2 3.95 4.17 0.41 o 2 4 2 53.46 60.61 1.74 o 3 4 2 23.59 22.01 0.95 o 4 4 2 8.29 7.87 0.76 o 5 4 2 7.57 7.65 0.84 o 6 4 2 1.80 1.80 0.25 o 7 4 2 2.59 3.07 0.34 o -5 5 2 4.31 4.13 0.64 o -4 5 2 0.73 0.40 0.15 o -3 5 2 73.46 72.52 2.25 o -2 5 2 2.30 2.86 1.02 o -1 5 2 25.07 27.85 0.85 o 0 5 2 24.71 24.06 0.92 o 1 5 2 19.68 18.42 0.92 o 2 5 2 12.52 11.72 0.69 o 3 5 2 1.22 1.33 0.36 o 4 5 2 6.07 6.73 0.74 o 5 5 2 1.81 1.71 0.31 o -3 6 2 7.06 6.32 1.00 o -2 6 2 10.36 9.64 1.00 o -1 6 2 2.51 2.87 0.62 o 0 6 2 4.89 5.43 0.70 o 1 6 2 3.45 3.40 0.77 o 2 6 2 0.63 0.77 0.30 o 3 6 2 0.80 0.77 0.22 o -9 0 3 10.69 13.28 0.96 o -8 0 3 25.22 25.28 1.36 o -7 0 3 50.96 54.97 2.15 o -6 0 3 250.15 248.55 3.97 o -5 0 3 71.89 67.09 1.32 o -4 0 3 94.77 89.84 1.59 o -3 0 3 6.36 6.14 0.23 o -2 0 3 429.95 444.03 6.42 o -1 0 3 47.46 43.82 0.98 o 0 0 3 1575.11 1447.78 40.58 o 1 0 3 1825.09 1699.78 48.88 o 2 0 3 194.73 196.06 3.65 o 3 0 3 369.02 403.74 7.29 o 4 0 3 100.99 97.19 2.05 o 5 0 3 5.20 6.67 1.11 o 6 0 3 24.67 27.81 1.40 o 7 0 3 2.13 2.96 0.49 o 8 0 3 119.66 119.17 4.13 o 9 0 3 4.44 4.17 0.51 o -9 1 3 1.01 1.45 0.36 o -8 1 3 17.36 16.22 0.85 o -7 1 3 20.39 20.06 0.59 o -6 1 3 111.97 103.59 4.59 o -5 1 3 11.35 11.76 0.36 o -4 1 3 321.21 328.24 3.50 o -3 1 3 684.66 720.96 7.32 o -2 1 3 1426.91 1431.62 15.71 o -1 1 3 19.27 19.38 0.69 o 0 1 3 255.83 267.40 3.90 o 1 1 3 12.59 11.68 0.27 o 2 1 3 146.00 141.36 1.93 o 3 1 3 117.05 121.79 1.72 o 4 1 3 146.23 141.80 2.02 o 5 1 3 123.78 121.15 2.17 o 6 1 3 14.67 15.41 0.70 o 7 1 3 34.65 33.86 1.19 o 8 1 3 30.99 35.81 1.30 o -8 2 3 3.30 4.34 0.35 o -7 2 3 1.41 1.16 0.15 o -6 2 3 187.81 185.37 2.92 o -5 2 3 67.23 64.83 1.25 o -4 2 3 301.19 296.68 3.60 o -3 2 3 582.20 619.92 9.30 o -2 2 3 32.60 29.39 0.59 o -1 2 3 79.03 82.83 1.26 o 0 2 3 319.36 334.89 4.93 o 1 2 3 36.05 38.80 0.71 o 2 2 3 90.14 102.34 1.33 o 3 2 3 115.79 110.95 1.63 o 4 2 3 32.82 31.75 0.83 o 5 2 3 93.07 87.02 1.74 o 6 2 3 25.98 23.68 0.76 o 7 2 3 9.42 8.79 0.44 o 8 2 3 5.24 6.02 0.76 o -8 3 3 6.43 6.68 0.37 o -7 3 3 36.34 34.28 0.95 o -6 3 3 34.58 29.93 0.84 o -5 3 3 120.71 117.25 2.40 o -4 3 3 7.25 8.48 0.44 o -3 3 3 38.15 40.56 0.83 o -2 3 3 68.67 67.17 1.18 o -1 3 3 167.23 186.72 2.66 o 0 3 3 155.79 163.21 2.69 o 1 3 3 185.62 204.84 2.88 o 2 3 3 26.44 28.26 0.66 o 3 3 3 9.59 10.10 0.42 o 4 3 3 5.70 5.79 0.32 o 5 3 3 49.89 46.94 1.20 o 6 3 3 14.99 13.59 0.58 o 7 3 3 4.69 4.34 0.32 o -7 4 3 5.51 6.19 0.71 o -6 4 3 33.68 32.94 1.90 o -5 4 3 30.89 30.76 1.41 o -4 4 3 3.41 4.10 0.41 o -3 4 3 194.63 201.94 3.67 o -2 4 3 5.67 6.44 0.29 o -1 4 3 26.21 24.96 0.65 o 0 4 3 4.67 5.92 0.57 o 1 4 3 23.87 23.22 0.73 o 2 4 3 2.60 2.57 0.35 o 3 4 3 0.44 0.82 0.18 o 4 4 3 71.94 62.97 2.57 o 5 4 3 35.97 33.16 1.05 o 6 4 3 6.99 6.24 0.39 o -5 5 3 4.30 4.49 0.60 o -4 5 3 4.43 5.08 0.90 o -3 5 3 2.95 3.12 0.47 o -2 5 3 29.11 26.67 1.34 o -1 5 3 22.44 21.27 0.74 o 0 5 3 7.97 9.05 0.44 o 1 5 3 18.71 17.46 1.05 o 2 5 3 14.61 10.76 0.65 o 3 5 3 13.09 13.14 0.76 o 4 5 3 2.52 2.43 0.38 o 5 5 3 8.34 7.17 0.55 o -3 6 3 0.48 1.13 0.59 o -2 6 3 1.77 1.69 0.38 o -1 6 3 4.27 4.01 0.50 o 0 6 3 0.71 1.13 0.43 o 1 6 3 0.22 0.29 0.14 o 2 6 3 6.53 7.52 0.59 o -9 0 4 1.41 2.21 0.40 o -8 0 4 0.03 0.36 0.17 o -7 0 4 27.32 30.84 1.06 o -6 0 4 425.23 430.43 6.54 o -5 0 4 2.86 3.31 0.25 o -4 0 4 66.99 73.20 1.37 o -3 0 4 33.94 37.02 0.78 o -2 0 4 187.21 181.97 2.81 o -1 0 4 0.09 0.47 0.12 o 0 0 4 561.75 557.77 24.67 o 1 0 4 1306.98 1259.32 21.94 o 2 0 4 19.14 20.33 0.61 o 3 0 4 218.47 232.73 4.39 o 4 0 4 73.26 72.14 1.65 o 5 0 4 74.28 76.78 1.79 o 6 0 4 0.02 0.04 0.15 o 7 0 4 0.14 0.49 0.19 o 8 0 4 21.59 22.24 1.34 o -9 1 4 15.92 17.11 1.32 o -8 1 4 15.20 15.11 0.61 o -7 1 4 11.19 9.37 0.38 o -6 1 4 29.89 30.84 0.64 o -5 1 4 48.77 47.82 0.74 o -4 1 4 40.81 43.96 0.66 o -3 1 4 105.63 119.00 1.40 o -2 1 4 54.25 61.95 0.97 o -1 1 4 108.02 109.99 1.81 o 0 1 4 380.57 385.85 5.57 o 1 1 4 38.57 38.81 0.58 o 2 1 4 204.45 207.06 2.76 o 3 1 4 5.53 6.13 0.26 o 4 1 4 34.07 32.09 0.64 o 5 1 4 64.25 60.41 1.29 o 6 1 4 16.79 15.40 0.57 o 7 1 4 5.24 5.68 0.43 o 8 1 4 14.05 15.51 0.79 o -8 2 4 23.61 22.49 0.71 o -7 2 4 5.54 7.18 0.51 o -6 2 4 237.48 221.51 4.16 o -5 2 4 41.97 38.96 0.88 o -4 2 4 79.90 65.70 2.80 o -3 2 4 20.71 17.94 0.65 o -2 2 4 117.91 134.53 1.94 o -1 2 4 28.44 28.14 0.56 o 0 2 4 74.08 76.64 1.39 o 1 2 4 126.52 133.13 1.70 o 2 2 4 73.71 78.09 1.08 o 3 2 4 23.42 25.28 0.55 o 4 2 4 62.51 62.74 1.34 o 5 2 4 44.26 40.60 1.03 o 6 2 4 12.79 12.18 0.60 o 7 2 4 1.31 1.10 0.16 o 8 2 4 41.04 45.79 2.73 o -8 3 4 1.29 2.02 0.23 o -7 3 4 78.03 68.22 1.78 o -6 3 4 13.05 13.86 1.05 o -5 3 4 96.37 94.80 2.05 o -4 3 4 1.42 1.48 0.20 o -3 3 4 7.27 7.67 0.29 o -2 3 4 33.53 29.94 1.12 o -1 3 4 78.56 84.13 1.39 o 0 3 4 84.51 86.07 1.62 o 1 3 4 1.30 1.00 0.15 o 2 3 4 27.87 27.41 0.62 o 3 3 4 29.87 29.52 0.82 o 4 3 4 16.08 13.94 0.55 o 5 3 4 18.98 17.52 0.65 o 6 3 4 2.37 2.87 0.29 o 7 3 4 16.97 15.25 0.86 o -7 4 4 3.87 5.88 0.69 o -6 4 4 5.98 5.93 0.60 o -5 4 4 1.77 2.29 0.40 o -4 4 4 0.66 1.20 0.38 o -3 4 4 110.82 111.80 2.98 o -2 4 4 127.54 127.72 3.98 o -1 4 4 0.09 0.50 0.10 o 0 4 4 3.62 4.16 0.29 o 1 4 4 4.94 4.14 0.24 o 2 4 4 3.66 3.29 0.40 o 3 4 4 11.84 11.57 1.04 o 4 4 4 3.41 4.24 0.43 o 5 4 4 84.14 78.73 2.49 o 6 4 4 4.81 4.62 0.48 o -5 5 4 13.39 15.24 0.99 o -4 5 4 8.13 6.60 0.62 o -3 5 4 7.05 7.21 0.61 o -2 5 4 6.25 5.83 0.51 o -1 5 4 18.44 20.85 0.77 o 0 5 4 2.34 2.00 0.23 o 1 5 4 1.70 2.39 0.35 o 2 5 4 3.93 4.49 0.43 o 3 5 4 9.18 9.23 0.74 o 4 5 4 7.54 6.20 0.55 o 5 5 4 1.65 2.32 0.37 o -2 6 4 1.92 2.44 0.40 o -1 6 4 3.28 4.01 0.50 o 0 6 4 0.11 0.68 0.23 o 1 6 4 2.70 2.95 0.40 o 2 6 4 6.22 5.80 0.46 o -9 0 5 22.24 22.39 1.34 o -8 0 5 1.05 1.62 0.30 o -7 0 5 0.12 0.50 0.29 o -6 0 5 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