#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2213295.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_2213295_Fobs loop_ _publ_author_name 'Zeng, Xiang-Chao' _publ_section_title ; (RS)-2-[(Furan-2-carbonyl)amino]propionic acid ; _journal_coeditor_code FB2046 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2537 _journal_page_last o2539 _journal_volume 63 _journal_year 2007 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 104.146 _cell_angle_beta 94.137 _cell_angle_gamma 106.413 _cell_length_a 8.4240 _cell_length_b 10.1388 _cell_length_c 10.8220 _exptl_crystal_F_000 384.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file fb2046Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 10132m in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 101.58 _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 18.09 14.80 0.43 o 2 0 0 5019.06 4849.66 68.65 o 3 0 0 206.41 194.34 2.57 o 4 0 0 2830.53 2831.02 32.99 o 5 0 0 1.44 -0.21 0.43 o 6 0 0 95.09 87.12 3.06 o 7 0 0 243.43 231.19 4.50 o 8 0 0 28.94 25.47 1.36 o 9 0 0 59.96 62.53 2.26 o -9 1 0 278.37 284.98 5.67 o -8 1 0 50.99 55.92 1.91 o -7 1 0 429.90 457.68 11.39 o -6 1 0 0.09 0.40 0.36 o -5 1 0 64.26 79.08 1.40 o -4 1 0 118.05 117.83 2.12 o -3 1 0 897.09 915.18 13.16 o -2 1 0 565.19 529.18 7.72 o 0 1 0 8.76 7.13 0.26 o 1 1 0 375.35 332.04 4.03 o 2 1 0 275.51 255.69 3.23 o 3 1 0 13.61 14.03 0.46 o 4 1 0 21.07 18.11 0.59 o 5 1 0 22.60 24.00 0.73 o 6 1 0 3.21 1.80 0.64 o 7 1 0 22.58 21.93 1.21 o 8 1 0 8.57 9.02 1.16 o 9 1 0 4.05 1.78 1.62 o -9 2 0 12.52 10.37 5.87 o -8 2 0 154.79 77.58 3.19 o -7 2 0 136.06 75.00 2.90 o -6 2 0 59.21 69.21 1.63 o -5 2 0 247.09 249.09 4.26 o -4 2 0 249.87 273.84 4.39 o -3 2 0 2.96 0.80 0.23 o -1 2 0 861.11 833.49 9.90 o 0 2 0 110.79 103.07 1.40 o 1 2 0 5229.41 5235.90 61.05 o 2 2 0 77.23 81.10 2.05 o 3 2 0 77.02 81.11 1.98 o 4 2 0 225.80 253.28 3.47 o 5 2 0 538.54 530.05 6.78 o 6 2 0 52.77 52.23 1.89 o 7 2 0 255.19 275.66 5.32 o 8 2 0 21.11 17.94 1.32 o -6 3 0 164.97 175.06 3.24 o -5 3 0 11.32 11.73 0.64 o -4 3 0 887.52 1000.18 14.58 o -2 3 0 803.79 872.94 10.40 o -1 3 0 1260.54 1318.24 15.61 o 0 3 0 506.09 496.75 6.06 o 1 3 0 456.66 450.84 5.56 o 2 3 0 42.57 38.37 0.81 o 3 3 0 67.02 49.81 4.27 o 4 3 0 29.59 27.57 0.79 o 5 3 0 8.98 8.44 0.59 o 6 3 0 43.98 44.90 1.62 o 7 3 0 15.69 18.91 1.80 o 8 3 0 5.04 3.88 1.09 o -9 4 0 37.00 41.22 2.37 o -7 4 0 24.55 26.14 1.15 o -6 4 0 37.87 31.14 1.12 o -5 4 0 170.91 198.64 2.95 o -4 4 0 77.24 81.19 2.78 o -3 4 0 178.05 177.23 2.53 o -2 4 0 517.07 555.32 6.82 o -1 4 0 857.99 945.87 18.53 o 0 4 0 172.14 173.57 2.66 o 1 4 0 622.59 611.97 7.49 o 2 4 0 596.53 547.08 6.82 o 3 4 0 537.01 546.78 6.92 o 4 4 0 1.42 0.95 0.41 o 5 4 0 22.99 20.67 3.40 o 6 4 0 68.37 60.73 2.43 o 7 4 0 196.70 202.20 4.38 o -9 5 0 72.33 76.97 3.32 o -8 5 0 30.48 -0.76 1.10 o -7 5 0 61.34 75.74 1.97 o -6 5 0 292.75 307.64 4.39 o -4 5 0 326.52 319.78 5.24 o -3 5 0 447.99 470.26 8.68 o -2 5 0 73.19 66.28 1.17 o -1 5 0 55.16 60.31 1.52 o 0 5 0 446.52 413.36 5.85 o 1 5 0 327.98 363.45 4.72 o 2 5 0 507.59 509.22 9.42 o 3 5 0 246.85 272.19 3.84 o 4 5 0 59.28 56.72 1.31 o 5 5 0 0.09 1.12 0.71 o 7 5 0 1.60 1.07 1.59 o -9 6 0 0.32 1.80 1.26 o -8 6 0 2.79 4.23 2.78 o -7 6 0 143.47 133.14 2.46 o -6 6 0 145.19 153.67 2.81 o -5 6 0 227.10 205.89 3.15 o -4 6 0 122.57 125.07 2.08 o -3 6 0 21.79 23.27 0.71 o -2 6 0 62.20 56.27 1.59 o -1 6 0 843.01 869.08 13.18 o 0 6 0 111.13 123.78 2.63 o 1 6 0 21.01 17.75 1.15 o 2 6 0 1013.41 1022.24 15.48 o 3 6 0 11.81 14.64 1.01 o 4 6 0 21.88 24.25 1.24 o 5 6 0 104.59 102.25 4.11 o 6 6 0 5.37 4.24 1.77 o -9 7 0 54.21 64.93 3.07 o -8 7 0 9.50 11.34 3.63 o -7 7 0 19.61 14.60 1.90 o -6 7 0 22.54 25.65 0.99 o -5 7 0 25.36 23.34 2.51 o -4 7 0 11.71 11.23 1.56 o -3 7 0 15.68 13.10 1.73 o -2 7 0 792.96 771.40 12.39 o -1 7 0 38.03 36.36 1.34 o 0 7 0 52.90 49.55 1.61 o 1 7 0 82.25 83.73 2.20 o 2 7 0 1071.85 1098.33 16.77 o 3 7 0 45.46 47.94 1.73 o 4 7 0 20.98 19.99 1.27 o 5 7 0 6.64 6.09 1.76 o -8 8 0 51.30 19.23 2.03 o -7 8 0 45.87 46.72 1.82 o -6 8 0 29.80 30.23 2.42 o -5 8 0 5.83 6.17 2.03 o -4 8 0 25.34 24.28 1.23 o -3 8 0 237.14 253.04 4.85 o -2 8 0 1.07 1.24 0.65 o -1 8 0 0.97 1.16 0.62 o 0 8 0 161.11 172.05 3.71 o 1 8 0 654.99 651.40 10.91 o 2 8 0 9.93 12.85 1.71 o 3 8 0 44.20 44.92 1.78 o 4 8 0 1.20 0.49 1.44 o -8 9 0 29.24 30.40 1.67 o -7 9 0 2.83 2.61 2.10 o -6 9 0 148.08 152.18 3.61 o -5 9 0 21.72 26.45 1.44 o -4 9 0 2.58 2.17 1.26 o -3 9 0 5.46 6.44 0.93 o -2 9 0 9.08 5.55 0.96 o -1 9 0 8.18 4.59 0.87 o 0 9 0 128.66 133.27 3.43 o 1 9 0 74.39 66.68 2.25 o 2 9 0 2.72 2.62 0.97 o 3 9 0 0.03 0.02 1.20 o -7 10 0 20.48 21.48 1.56 o -6 10 0 15.45 14.34 4.11 o -5 10 0 4.22 5.13 1.47 o -4 10 0 44.49 41.58 1.81 o -3 10 0 12.32 15.72 1.29 o -2 10 0 11.78 11.07 1.27 o -1 10 0 4.98 7.43 1.09 o 0 10 0 0.25 0.02 0.88 o 1 10 0 3.95 4.75 1.09 o 2 10 0 4.34 3.85 1.19 o -6 11 0 21.85 24.22 1.66 o -5 11 0 7.99 7.66 1.53 o -4 11 0 90.08 105.80 3.09 o -3 11 0 42.62 38.19 1.85 o -2 11 0 11.20 15.24 1.53 o -1 11 0 2.76 3.57 1.15 o 0 11 0 8.22 10.27 1.45 o 0 -11 1 1.44 1.33 1.02 o 1 -11 1 7.11 10.12 1.29 o 2 -11 1 12.76 16.18 1.56 o 3 -11 1 27.31 32.54 1.71 o 4 -11 1 1.40 -1.20 1.32 o 5 -11 1 3.43 4.12 1.12 o 6 -11 1 11.58 16.32 3.26 o -2 -10 1 22.64 22.13 1.49 o -1 -10 1 55.26 68.03 2.38 o 0 -10 1 27.56 23.78 1.43 o 1 -10 1 7.52 6.03 1.04 o 2 -10 1 59.78 57.39 2.06 o 3 -10 1 8.53 5.51 1.06 o 4 -10 1 1.67 2.01 0.96 o 5 -10 1 64.63 72.46 2.38 o 6 -10 1 2.30 2.65 1.36 o 7 -10 1 84.22 95.00 2.91 o -3 -9 1 13.86 16.12 1.46 o -2 -9 1 1.21 2.95 2.11 o -1 -9 1 41.79 41.54 1.74 o 0 -9 1 0.75 0.50 0.75 o 1 -9 1 16.40 15.75 1.13 o 2 -9 1 14.84 15.87 1.26 o 3 -9 1 138.14 145.84 3.38 o 4 -9 1 2.02 1.37 0.74 o 5 -9 1 75.53 78.89 2.38 o 6 -9 1 81.44 84.43 2.50 o 7 -9 1 0.02 0.63 0.92 o 8 -9 1 14.86 18.15 2.04 o -5 -8 1 2.17 2.70 1.70 o -4 -8 1 189.75 193.32 4.26 o -3 -8 1 40.68 33.81 1.55 o -2 -8 1 35.53 36.54 1.61 o -1 -8 1 6.82 7.34 1.57 o 0 -8 1 241.15 236.22 4.59 o 1 -8 1 0.31 0.09 0.67 o 2 -8 1 21.18 16.23 1.00 o 3 -8 1 2.45 1.65 0.77 o 4 -8 1 83.31 87.84 2.34 o 5 -8 1 71.51 77.03 2.19 o 6 -8 1 223.25 232.30 4.67 o 7 -8 1 25.76 10.28 1.78 o 8 -8 1 3.36 -0.87 1.23 o 9 -8 1 0.22 -1.90 1.50 o -5 -7 1 20.62 20.45 2.06 o -4 -7 1 60.73 64.86 2.05 o -3 -7 1 238.56 237.61 4.61 o -2 -7 1 189.77 187.45 3.80 o -1 -7 1 106.32 115.95 2.68 o 0 -7 1 0.63 -0.36 0.77 o 1 -7 1 5.15 4.82 0.69 o 2 -7 1 266.51 268.11 4.84 o 3 -7 1 294.73 309.08 5.43 o 4 -7 1 10.23 7.53 0.81 o 5 -7 1 0.07 0.57 0.60 o 6 -7 1 87.62 77.48 6.19 o 7 -7 1 9.74 8.46 1.86 o 8 -7 1 7.85 9.48 2.83 o 9 -7 1 0.00 -1.46 0.97 o -6 -6 1 58.43 59.39 3.20 o -5 -6 1 1.28 2.19 1.32 o -4 -6 1 38.01 35.62 1.40 o -3 -6 1 91.11 88.33 3.28 o -2 -6 1 237.84 244.11 4.44 o -1 -6 1 119.32 111.51 2.45 o 0 -6 1 53.77 57.41 2.27 o 1 -6 1 79.32 94.66 2.14 o 2 -6 1 924.48 895.39 16.01 o 3 -6 1 159.56 160.35 2.39 o 4 -6 1 240.46 270.90 3.77 o 5 -6 1 14.32 19.47 1.21 o 6 -6 1 78.88 85.11 1.74 o 7 -6 1 21.69 19.68 0.91 o 8 -6 1 0.31 -0.42 1.65 o 9 -6 1 26.99 34.41 1.67 o -7 -5 1 9.74 5.55 1.76 o -6 -5 1 8.93 4.58 3.45 o -5 -5 1 0.83 0.57 0.48 o -4 -5 1 175.59 150.59 2.69 o -3 -5 1 11.24 15.24 0.65 o -2 -5 1 18.11 14.99 0.71 o -1 -5 1 387.85 356.62 4.60 o 0 -5 1 222.05 259.76 4.38 o 1 -5 1 146.39 125.70 2.46 o 2 -5 1 67.57 62.12 1.08 o 3 -5 1 71.95 83.18 1.42 o 4 -5 1 240.24 214.49 11.77 o 5 -5 1 49.39 49.67 1.28 o 6 -5 1 30.36 38.41 1.08 o 7 -5 1 291.15 288.47 5.31 o 8 -5 1 63.94 61.62 1.99 o 9 -5 1 32.82 32.28 1.62 o -8 -4 1 1.08 0.33 1.13 o -7 -4 1 25.12 21.11 1.34 o -6 -4 1 204.06 213.56 6.34 o -5 -4 1 0.58 1.26 0.44 o -4 -4 1 105.52 128.10 2.12 o -3 -4 1 17.25 15.26 0.60 o -2 -4 1 4038.70 4250.19 50.88 o -1 -4 1 68.02 55.61 0.99 o 0 -4 1 92.71 98.19 1.92 o 1 -4 1 2407.81 2311.49 32.99 o 2 -4 1 1.65 1.77 0.25 o 3 -4 1 29.37 39.31 1.56 o 4 -4 1 652.25 704.38 8.67 o 5 -4 1 187.76 144.90 2.30 o 6 -4 1 1.19 5.82 1.24 o 7 -4 1 0.15 -0.47 0.62 o 8 -4 1 65.72 62.30 2.01 o 9 -4 1 0.08 0.11 0.93 o -8 -3 1 0.88 0.04 0.97 o -7 -3 1 1.70 0.51 0.81 o -6 -3 1 10.42 6.30 0.84 o -5 -3 1 1.36 1.62 0.51 o -4 -3 1 0.73 0.66 0.35 o -3 -3 1 0.90 1.22 0.31 o -2 -3 1 36.40 32.31 0.73 o -1 -3 1 3101.90 3199.66 37.20 o 0 -3 1 687.09 755.04 11.05 o 1 -3 1 715.23 634.85 7.66 o 2 -3 1 61.17 77.50 1.48 o 3 -3 1 556.31 663.71 8.07 o 4 -3 1 190.87 223.11 3.07 o 5 -3 1 7.88 10.52 0.69 o 6 -3 1 26.44 26.54 0.81 o 7 -3 1 0.00 0.11 0.61 o 8 -3 1 116.56 119.54 2.97 o 9 -3 1 17.89 22.59 1.44 o -8 -2 1 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592.03 9.77 o -6 0 1 7.48 7.48 0.55 o -5 0 1 878.44 891.67 10.84 o -4 0 1 335.26 328.90 4.93 o -3 0 1 1342.81 1433.07 16.84 o -2 0 1 7.66 5.24 0.39 o -1 0 1 780.39 726.40 8.86 o 0 0 1 94.21 83.06 1.81 o 1 0 1 8664.51 8330.46 303.37 o 2 0 1 53.25 51.65 0.88 o 3 0 1 702.50 683.12 8.22 o 4 0 1 497.14 466.88 5.82 o 5 0 1 1019.36 1067.70 13.30 o 6 0 1 18.00 17.74 1.81 o 7 0 1 19.71 14.71 1.03 o 8 0 1 80.06 81.98 2.46 o 9 0 1 3.46 2.45 1.14 o -9 1 1 20.72 15.85 1.74 o -8 1 1 355.65 372.77 6.75 o -7 1 1 339.33 361.91 6.40 o -6 1 1 290.53 281.61 3.93 o -5 1 1 30.55 33.19 0.83 o -4 1 1 14.48 14.61 0.51 o -3 1 1 0.30 -0.24 0.22 o -2 1 1 693.88 691.74 8.27 o -1 1 1 521.58 553.08 8.11 o 0 1 1 1084.69 939.96 62.18 o 1 1 1 2296.12 2209.38 31.52 o 2 1 1 700.28 857.36 10.19 o 3 1 1 597.44 574.39 7.01 o 4 1 1 205.35 195.63 2.74 o 5 1 1 77.00 84.27 3.24 o 6 1 1 162.34 169.76 3.55 o 7 1 1 19.13 21.93 1.26 o 8 1 1 75.53 81.35 2.51 o 9 1 1 30.90 34.91 1.81 o -8 2 1 0.00 -0.40 0.78 o -7 2 1 212.07 198.02 3.06 o -6 2 1 89.32 94.16 1.71 o -5 2 1 76.63 88.01 1.55 o -4 2 1 701.03 780.01 9.47 o -3 2 1 1.56 6.75 0.36 o -2 2 1 1982.73 2005.98 39.51 o -1 2 1 140.17 94.59 6.07 o 0 2 1 6626.67 6492.20 65.96 o 1 2 1 5865.32 5980.28 69.77 o 2 2 1 454.03 480.10 7.22 o 3 2 1 1052.57 1122.27 13.38 o 4 2 1 10.63 12.76 0.53 o 5 2 1 228.94 209.64 4.05 o 6 2 1 640.49 630.70 11.24 o 7 2 1 27.12 27.23 1.41 o 8 2 1 57.02 51.70 2.03 o -10 3 1 58.44 65.72 3.34 o -9 3 1 48.49 51.21 2.92 o -8 3 1 0.00 -0.20 0.99 o -7 3 1 0.43 0.96 0.46 o -6 3 1 381.31 400.07 5.34 o -5 3 1 1.70 0.49 0.31 o -4 3 1 337.66 332.06 4.38 o -3 3 1 119.30 128.58 2.38 o -2 3 1 2053.43 2193.87 25.63 o -1 3 1 1750.34 1757.69 20.61 o 0 3 1 1439.69 1449.62 17.05 o 1 3 1 160.35 165.75 2.32 o 2 3 1 0.03 0.28 0.27 o 3 3 1 457.52 425.38 6.80 o 4 3 1 48.22 45.54 1.06 o 5 3 1 150.81 137.61 3.02 o 6 3 1 58.73 58.11 3.03 o 7 3 1 0.67 -0.33 0.85 o 8 3 1 0.01 -0.86 0.99 o -10 4 1 7.87 7.33 1.81 o -9 4 1 33.26 36.59 2.46 o -8 4 1 1.35 0.35 0.79 o -7 4 1 45.72 53.05 1.32 o -6 4 1 74.37 87.51 1.69 o -5 4 1 287.79 296.44 4.12 o -4 4 1 177.90 190.59 8.91 o -3 4 1 690.37 749.20 11.17 o -2 4 1 12.51 19.85 0.74 o -1 4 1 1205.32 1276.72 15.14 o 0 4 1 32.09 39.89 0.90 o 1 4 1 2027.54 1998.63 35.20 o 2 4 1 591.97 633.17 7.85 o 3 4 1 2.10 1.25 0.54 o 4 4 1 78.35 79.48 5.58 o 5 4 1 10.11 11.01 0.93 o 6 4 1 13.52 15.82 1.64 o 7 4 1 13.59 7.81 1.21 o -9 5 1 3.26 1.72 1.40 o -8 5 1 240.67 245.70 6.96 o -7 5 1 120.93 110.31 2.11 o -6 5 1 149.98 159.86 2.66 o -5 5 1 9.61 6.80 1.15 o -4 5 1 66.72 69.51 1.38 o -3 5 1 73.27 73.57 1.37 o -2 5 1 85.32 91.21 1.54 o -1 5 1 91.47 106.20 1.69 o 0 5 1 2.20 2.20 0.32 o 1 5 1 195.09 204.92 2.93 o 2 5 1 112.96 112.34 1.91 o 3 5 1 77.81 73.94 1.51 o 4 5 1 475.22 501.86 6.67 o 5 5 1 25.82 22.89 1.25 o 7 5 1 11.95 8.77 2.06 o -9 6 1 0.11 -1.17 1.27 o -8 6 1 67.99 73.42 2.14 o -7 6 1 3.06 0.97 0.60 o -6 6 1 4.29 3.15 1.11 o -5 6 1 42.52 37.53 1.07 o -4 6 1 34.69 32.03 0.92 o -3 6 1 86.03 87.45 1.59 o -2 6 1 36.85 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