#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:33:24 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181175 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/54/2225449.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_2225449_Fobs loop_ _publ_author_name 'Kaczmarek, Krzysztof' 'Wojciechowski, Jakub' 'Wolf, Wojciech M.' _publ_section_title ; (2S,4R)-4-Ammonio-5-oxopyrrolidine-2-carboxylate ; _journal_coeditor_code BT5187 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o831 _journal_page_last o832 _journal_volume 66 _journal_year 2010 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 5.9790 _cell_length_b 9.3665 _cell_length_c 11.3809 _exptl_crystal_F_000 304.00 _reflns_d_resolution_high 0.8162 _cod_data_source_file bt5187Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' I in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 87.12 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -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 2 0 0 2592.30 2306.21 51.42 o 1 1 0 494.53 488.39 10.84 o 2 1 0 144.59 145.29 0.93 o 3 1 0 506.75 544.56 4.00 o 4 1 0 295.31 304.20 3.45 o 0 2 0 1.17 3.99 0.16 o 1 2 0 120.12 97.23 0.80 o 2 2 0 212.62 250.69 1.63 o 3 2 0 45.08 49.95 0.45 o 4 2 0 12.24 14.95 0.20 o 5 2 0 22.21 22.70 0.34 o 1 3 0 616.79 552.63 3.49 o 2 3 0 641.55 656.87 4.81 o 3 3 0 504.59 508.60 4.25 o 4 3 0 35.11 36.41 0.37 o 5 3 0 196.49 192.66 1.39 o 6 3 0 58.82 58.34 0.50 o 0 4 0 1.02 0.52 0.04 o 1 4 0 48.10 42.63 0.29 o 2 4 0 179.24 208.35 1.76 o 3 4 0 14.62 11.42 0.14 o 4 4 0 43.45 41.52 0.42 o 5 4 0 0.00 0.39 0.06 o 6 4 0 13.58 15.99 0.17 o 1 5 0 878.54 936.22 6.27 o 2 5 0 469.08 497.30 7.32 o 3 5 0 91.66 96.09 0.89 o 4 5 0 87.58 82.99 0.43 o 5 5 0 110.56 120.46 0.71 o 6 5 0 10.50 8.68 0.11 o 0 6 0 5.05 4.30 0.12 o 1 6 0 211.80 216.80 2.26 o 2 6 0 119.24 120.20 1.09 o 3 6 0 43.23 45.75 0.34 o 4 6 0 203.73 204.14 1.18 o 5 6 0 90.76 98.95 0.62 o 6 6 0 33.56 36.13 0.69 o 1 7 0 74.48 79.52 0.88 o 2 7 0 167.39 153.81 1.02 o 3 7 0 30.86 27.77 0.20 o 4 7 0 11.55 11.26 0.13 o 5 7 0 15.09 11.83 0.10 o 0 8 0 143.98 130.91 1.11 o 1 8 0 104.50 93.79 0.64 o 2 8 0 8.24 5.98 0.10 o 3 8 0 288.75 279.30 2.30 o 4 8 0 39.17 38.98 0.27 o 5 8 0 28.37 25.03 0.16 o 1 9 0 220.04 219.78 1.82 o 2 9 0 5.05 3.68 0.10 o 3 9 0 33.90 34.42 0.33 o 4 9 0 3.24 4.61 0.12 o 0 10 0 25.97 25.19 0.38 o 1 10 0 0.84 0.98 0.05 o 2 10 0 4.79 5.03 0.08 o 3 10 0 10.98 11.54 0.13 o 1 11 0 4.04 4.20 0.10 o 1 0 1 143.43 127.49 2.83 o 2 0 1 715.65 711.57 5.37 o 3 0 1 40.30 36.39 0.29 o 4 0 1 368.14 382.48 11.23 o -4 1 1 186.25 191.38 2.48 o -3 1 1 223.68 240.09 1.71 o -2 1 1 1848.75 1870.95 30.80 o -1 1 1 5682.76 5032.69 128.86 o 0 1 1 0.88 0.14 0.13 o 1 1 1 5679.52 3955.11 433.54 o 2 1 1 1849.29 1909.71 24.80 o 3 1 1 223.66 240.14 1.75 o 4 1 1 186.67 190.72 2.01 o -5 2 1 234.18 228.24 2.16 o -4 2 1 23.12 27.70 0.36 o -3 2 1 3.56 4.12 0.07 o -2 2 1 1887.93 1990.70 14.05 o -1 2 1 180.58 188.98 1.33 o 0 2 1 41.51 38.40 1.24 o 1 2 1 180.95 189.78 1.39 o 2 2 1 1891.52 1915.07 18.23 o 3 2 1 3.35 4.16 0.07 o 4 2 1 22.78 26.54 0.40 o 5 2 1 236.06 227.83 2.89 o -6 3 1 48.37 47.57 0.49 o -5 3 1 116.91 114.93 0.86 o -4 3 1 75.30 69.50 0.60 o -3 3 1 170.58 176.57 3.08 o -2 3 1 59.25 62.60 0.47 o -1 3 1 81.06 84.92 0.73 o 0 3 1 97.69 91.58 0.64 o 1 3 1 81.36 85.26 0.55 o 2 3 1 60.02 64.56 0.49 o 3 3 1 170.53 169.07 2.83 o 4 3 1 75.07 67.99 0.72 o 5 3 1 117.01 114.25 1.03 o 6 3 1 48.50 47.80 0.58 o -6 4 1 27.56 26.52 0.25 o -5 4 1 47.49 44.40 0.34 o -4 4 1 129.05 123.65 1.13 o -3 4 1 251.82 246.32 2.09 o -2 4 1 187.25 199.16 1.69 o -1 4 1 673.43 733.17 6.10 o 0 4 1 75.15 78.28 0.56 o 1 4 1 674.89 727.68 4.69 o 2 4 1 184.54 195.68 1.55 o 3 4 1 252.46 246.09 2.22 o 4 4 1 128.12 118.11 1.08 o 5 4 1 47.95 44.26 0.33 o 6 4 1 27.45 26.76 0.37 o -6 5 1 31.30 37.27 0.33 o -5 5 1 54.76 57.55 0.42 o -4 5 1 55.26 55.18 0.29 o -3 5 1 123.98 123.62 1.12 o -2 5 1 159.82 165.25 1.41 o -1 5 1 343.66 378.64 3.41 o 0 5 1 826.12 839.86 5.89 o 1 5 1 345.22 378.99 2.46 o 2 5 1 160.14 165.26 2.04 o 3 5 1 123.21 121.76 1.11 o 4 5 1 54.90 54.18 0.31 o 5 5 1 54.93 58.86 0.43 o 6 5 1 31.59 36.04 0.49 o -6 6 1 20.80 21.57 0.20 o -5 6 1 12.02 12.24 0.10 o -4 6 1 103.40 99.08 0.60 o -3 6 1 16.98 16.95 0.12 o -2 6 1 32.62 33.12 0.34 o -1 6 1 84.93 83.91 0.91 o 0 6 1 255.05 280.63 2.05 o 1 6 1 85.24 84.71 0.68 o 2 6 1 32.04 32.57 0.34 o 3 6 1 17.67 17.57 0.13 o 4 6 1 103.16 98.36 0.82 o 5 6 1 12.11 12.23 0.22 o 6 6 1 20.59 21.07 0.18 o -5 7 1 4.57 4.40 0.05 o -4 7 1 25.54 24.22 0.18 o -3 7 1 48.01 49.72 0.35 o -2 7 1 192.20 175.71 1.16 o -1 7 1 183.90 180.27 1.90 o 0 7 1 258.52 262.21 2.73 o 1 7 1 182.69 181.82 1.60 o 2 7 1 191.24 176.51 1.16 o 3 7 1 48.53 49.63 0.32 o 4 7 1 25.07 23.71 0.19 o 5 7 1 4.59 4.34 0.06 o -5 8 1 17.92 18.66 0.14 o -4 8 1 23.93 23.32 0.17 o -3 8 1 58.64 56.78 0.54 o -2 8 1 137.98 131.08 1.20 o -1 8 1 240.57 229.46 1.40 o 0 8 1 8.41 7.40 0.08 o 1 8 1 240.93 230.60 1.64 o 2 8 1 137.36 131.00 1.56 o 3 8 1 58.38 57.20 0.46 o 4 8 1 24.14 23.39 0.19 o 5 8 1 17.98 18.81 0.15 o -4 9 1 25.28 25.73 0.23 o -3 9 1 11.44 12.78 0.15 o -2 9 1 12.84 13.46 0.31 o -1 9 1 179.49 180.49 1.51 o 0 9 1 191.98 179.95 1.24 o 1 9 1 180.68 182.98 1.26 o 2 9 1 12.86 13.04 0.16 o 3 9 1 11.34 12.15 0.26 o 4 9 1 25.60 25.93 0.20 o -3 10 1 32.46 33.37 0.31 o -2 10 1 72.49 74.46 0.65 o -1 10 1 32.06 32.86 0.32 o 0 10 1 53.92 60.09 0.54 o 1 10 1 31.95 32.29 0.26 o 2 10 1 73.50 75.90 0.66 o 3 10 1 32.38 33.43 0.36 o -1 11 1 5.33 6.03 0.08 o 0 11 1 0.58 0.19 0.03 o 1 11 1 5.29 5.75 0.41 o 0 0 2 175.20 164.80 5.21 o 1 0 2 3005.26 3146.07 69.44 o 2 0 2 166.37 180.85 1.32 o 3 0 2 563.16 600.51 4.46 o 4 0 2 0.03 0.14 0.04 o -5 1 2 12.05 11.32 0.31 o -4 1 2 41.56 43.69 0.67 o -3 1 2 114.92 127.07 1.05 o -2 1 2 64.72 71.11 0.46 o -1 1 2 1091.35 1087.42 9.72 o 0 1 2 1531.46 1453.62 32.22 o 1 1 2 1083.59 1058.54 8.55 o 2 1 2 64.90 70.48 0.48 o 3 1 2 117.08 128.96 1.11 o 4 1 2 41.47 43.79 0.43 o 5 1 2 12.41 11.21 0.39 o -5 2 2 42.97 40.21 0.30 o -4 2 2 49.75 49.77 0.67 o -3 2 2 267.53 290.88 2.06 o -2 2 2 283.39 280.45 1.98 o -1 2 2 2364.31 2467.47 17.38 o 0 2 2 447.37 459.23 4.26 o 1 2 2 2363.87 2256.32 30.63 o 2 2 2 282.03 281.27 2.62 o 3 2 2 269.46 295.48 2.23 o 4 2 2 49.52 49.65 0.58 o 5 2 2 42.69 40.36 0.40 o -6 3 2 15.33 17.64 0.34 o -5 3 2 6.57 6.57 0.19 o -4 3 2 75.59 77.41 0.90 o -3 3 2 880.35 910.52 6.55 o -2 3 2 647.51 704.21 4.93 o -1 3 2 1586.63 1669.21 11.80 o 0 3 2 32.18 33.09 0.21 o 1 3 2 1583.03 1583.99 11.49 o 2 3 2 650.75 695.74 5.17 o 3 3 2 881.51 917.48 6.82 o 4 3 2 74.94 75.19 0.89 o 5 3 2 6.47 6.27 0.08 o 6 3 2 15.42 17.87 0.32 o -6 4 2 43.02 47.42 0.37 o -5 4 2 7.19 7.82 0.12 o -4 4 2 132.68 128.24 0.96 o -3 4 2 70.63 67.34 0.63 o -2 4 2 37.83 39.74 0.37 o -1 4 2 359.03 375.64 3.15 o 0 4 2 30.61 26.52 0.23 o 1 4 2 359.93 369.63 2.35 o 2 4 2 38.15 39.91 0.34 o 3 4 2 70.90 67.17 0.65 o 4 4 2 132.49 127.64 0.92 o 5 4 2 7.37 7.97 0.11 o 6 4 2 43.04 46.89 0.35 o -6 5 2 10.76 12.04 0.11 o -5 5 2 49.16 50.44 0.37 o -4 5 2 264.55 261.70 1.32 o -3 5 2 33.49 32.46 0.34 o -2 5 2 161.01 160.10 1.37 o -1 5 2 77.71 75.74 0.72 o 0 5 2 274.52 305.78 2.27 o 1 5 2 77.21 76.63 0.81 o 2 5 2 160.37 156.49 1.25 o 3 5 2 33.45 32.11 0.44 o 4 5 2 263.80 254.67 1.79 o 5 5 2 48.87 49.90 0.69 o 6 5 2 10.62 11.65 0.11 o -6 6 2 10.12 10.19 0.11 o -5 6 2 43.04 42.14 0.32 o -4 6 2 56.36 55.48 0.53 o -3 6 2 101.65 91.53 0.46 o -2 6 2 12.35 12.45 0.16 o -1 6 2 1.28 1.37 0.06 o 0 6 2 8.70 9.52 0.68 o 1 6 2 1.26 1.33 0.08 o 2 6 2 12.51 12.72 0.13 o 3 6 2 102.07 91.77 0.86 o 4 6 2 56.10 55.42 0.70 o 5 6 2 42.82 40.60 0.66 o 6 6 2 10.34 10.05 0.11 o -5 7 2 23.52 20.49 0.17 o -4 7 2 27.22 26.16 0.19 o -3 7 2 103.07 105.49 0.66 o -2 7 2 26.94 26.27 0.21 o -1 7 2 69.96 64.73 0.74 o 0 7 2 92.15 84.76 0.94 o 1 7 2 69.68 65.25 0.82 o 2 7 2 27.03 26.80 0.24 o 3 7 2 103.46 106.53 1.65 o 4 7 2 27.71 26.58 0.25 o 5 7 2 23.79 20.07 0.33 o -5 8 2 2.38 2.27 0.04 o -4 8 2 47.18 49.45 0.29 o -3 8 2 11.80 12.11 0.11 o -2 8 2 146.57 144.49 1.01 o -1 8 2 93.83 84.74 0.51 o 0 8 2 67.16 65.04 0.46 o 1 8 2 93.93 87.57 0.96 o 2 8 2 146.25 143.67 2.17 o 3 8 2 11.62 11.75 0.15 o 4 8 2 47.91 50.65 0.38 o 5 8 2 2.41 2.33 0.05 o -4 9 2 50.06 53.28 0.41 o -3 9 2 14.71 16.16 0.16 o -2 9 2 7.38 7.03 0.11 o -1 9 2 32.37 34.51 0.34 o 0 9 2 6.57 7.56 0.12 o 1 9 2 32.74 36.05 0.29 o 2 9 2 7.33 7.05 0.10 o 3 9 2 14.68 15.93 0.56 o 4 9 2 49.39 54.16 0.50 o -3 10 2 13.62 14.11 0.15 o -2 10 2 42.99 44.49 0.41 o -1 10 2 27.37 29.43 0.29 o 0 10 2 58.80 60.09 0.54 o 1 10 2 27.40 30.66 0.39 o 2 10 2 42.73 43.29 0.67 o 3 10 2 13.65 14.04 0.16 o -1 11 2 3.26 3.69 0.06 o 0 11 2 67.74 63.33 0.82 o 1 0 3 161.53 167.34 1.49 o 2 0 3 15.85 18.24 0.16 o 3 0 3 441.84 467.92 3.48 o 4 0 3 128.55 121.09 1.55 o 5 0 3 18.38 19.15 0.24 o -6 1 3 26.98 23.98 0.51 o -5 1 3 32.64 27.86 0.27 o -4 1 3 115.78 118.81 1.12 o -3 1 3 61.82 66.90 0.65 o -2 1 3 27.21 25.09 0.32 o -1 1 3 699.55 724.42 6.03 o 0 1 3 197.78 185.84 3.30 o 1 1 3 698.54 714.19 4.62 o 2 1 3 27.13 24.68 0.21 o 3 1 3 62.08 68.46 0.71 o 4 1 3 116.00 119.24 1.28 o 5 1 3 32.57 28.44 0.47 o 6 1 3 26.84 24.88 0.51 o -6 2 3 75.40 73.98 0.75 o -5 2 3 52.71 53.20 0.49 o -4 2 3 266.23 252.57 2.32 o -3 2 3 26.71 24.98 0.73 o -2 2 3 594.89 624.60 4.19 o -1 2 3 720.12 726.37 4.68 o 0 2 3 1135.79 1105.44 8.18 o 1 2 3 720.36 700.80 5.86 o 2 2 3 595.87 618.27 4.72 o 3 2 3 26.22 26.99 0.57 o 4 2 3 266.99 259.69 2.23 o 5 2 3 52.80 52.66 0.50 o 6 2 3 75.16 73.87 1.24 o -6 3 3 4.37 4.30 0.08 o -5 3 3 158.60 156.09 1.88 o -4 3 3 4.65 5.28 0.10 o -3 3 3 66.98 65.60 0.56 o -2 3 3 163.82 164.21 1.17 o -1 3 3 415.74 427.96 2.76 o 0 3 3 181.09 196.59 1.80 o 1 3 3 417.50 421.51 6.04 o 2 3 3 163.62 166.33 1.30 o 3 3 3 66.57 63.88 0.93 o 4 3 3 4.72 5.44 0.13 o 5 3 3 158.60 155.10 1.03 o 6 3 3 4.26 4.06 0.07 o -6 4 3 2.73 3.02 0.05 o -5 4 3 35.65 34.36 0.36 o -4 4 3 33.54 30.85 0.22 o -3 4 3 162.26 175.24 1.27 o -2 4 3 45.61 45.28 0.34 o -1 4 3 22.94 22.91 0.19 o 0 4 3 1160.40 1206.81 12.41 o 1 4 3 23.42 22.81 0.26 o 2 4 3 45.62 45.41 0.46 o 3 4 3 160.98 174.65 1.70 o 4 4 3 33.52 30.89 0.22 o 5 4 3 35.65 34.47 0.37 o 6 4 3 2.81 3.31 0.06 o -6 5 3 84.56 87.64 0.60 o -5 5 3 6.99 7.17 0.09 o -4 5 3 57.96 53.16 0.38 o -3 5 3 67.31 58.84 0.50 o -2 5 3 59.60 62.95 0.52 o -1 5 3 82.64 90.91 0.75 o 0 5 3 28.07 26.04 0.55 o 1 5 3 82.31 88.49 1.15 o 2 5 3 60.36 64.20 0.71 o 3 5 3 67.05 59.99 0.48 o 4 5 3 58.51 53.29 0.31 o 5 5 3 7.07 7.32 0.13 o 6 5 3 84.60 88.74 1.49 o -6 6 3 8.14 7.69 0.13 o -5 6 3 3.16 3.34 0.06 o -4 6 3 65.07 69.84 0.50 o -3 6 3 204.89 195.54 0.88 o -2 6 3 35.61 34.13 0.31 o -1 6 3 201.02 213.34 2.23 o 0 6 3 134.07 146.08 3.00 o 1 6 3 200.89 210.18 2.07 o 2 6 3 35.94 35.07 0.30 o 3 6 3 204.66 194.44 1.65 o 4 6 3 65.75 70.55 0.78 o 5 6 3 3.21 3.31 0.05 o 6 6 3 8.06 7.70 0.14 o -5 7 3 0.87 1.03 0.07 o -4 7 3 13.78 12.91 0.11 o -3 7 3 2.48 2.77 0.09 o -2 7 3 99.29 95.48 0.51 o -1 7 3 319.59 302.01 3.26 o 0 7 3 18.38 16.82 0.25 o 1 7 3 320.16 307.31 4.70 o 2 7 3 99.89 97.72 0.48 o 3 7 3 2.32 2.57 0.12 o 4 7 3 13.65 12.24 0.22 o 5 7 3 0.91 1.01 0.03 o -4 8 3 14.68 15.03 0.13 o -3 8 3 58.65 55.32 0.35 o -2 8 3 50.69 50.30 0.39 o -1 8 3 111.88 102.68 1.20 o 0 8 3 508.54 479.44 4.40 o 1 8 3 111.90 102.98 1.21 o 2 8 3 50.64 51.83 0.39 o 3 8 3 57.92 55.41 0.41 o 4 8 3 14.87 15.42 0.15 o 5 8 3 15.29 16.41 0.46 o -4 9 3 1.52 1.86 0.05 o -3 9 3 27.30 25.39 0.21 o -2 9 3 18.30 16.90 0.30 o -1 9 3 29.06 27.16 0.36 o 0 9 3 20.84 18.07 0.30 o 1 9 3 28.74 26.90 0.54 o 2 9 3 18.17 16.92 0.32 o 3 9 3 27.45 26.72 0.44 o 4 9 3 1.49 1.76 0.04 o -3 10 3 0.93 1.16 0.04 o -2 10 3 1.08 1.37 0.04 o -1 10 3 28.46 29.58 0.29 o 0 10 3 4.40 5.07 0.09 o 1 10 3 28.23 29.75 0.29 o 2 10 3 1.05 1.45 0.13 o 3 10 3 0.95 1.02 0.07 o -1 11 3 19.46 20.19 0.23 o 0 11 3 0.65 0.92 0.03 o 0 0 4 1499.98 1433.52 16.53 o 1 0 4 160.67 193.72 2.11 o 2 0 4 87.98 78.42 0.66 o 3 0 4 298.30 285.32 3.55 o 4 0 4 5.94 6.81 0.18 o 5 0 4 10.40 10.78 0.22 o 6 0 4 2.42 2.21 0.07 o -6 1 4 2.33 2.39 0.07 o -5 1 4 39.31 37.85 0.49 o -4 1 4 60.02 55.30 0.67 o -3 1 4 25.95 24.69 0.43 o -2 1 4 407.91 415.62 3.47 o -1 1 4 24.71 26.58 0.35 o 0 1 4 7589.88 7100.70 256.99 o 1 1 4 24.42 28.09 0.35 o 2 1 4 407.81 403.72 3.68 o 3 1 4 26.01 25.85 0.56 o 4 1 4 59.63 54.19 0.76 o 5 1 4 38.87 36.95 0.59 o 6 1 4 2.28 2.57 0.25 o -6 2 4 5.82 5.50 0.10 o -5 2 4 150.35 145.86 1.64 o -4 2 4 45.39 45.27 0.47 o -3 2 4 45.66 41.05 0.42 o -2 2 4 1013.61 1112.57 9.54 o -1 2 4 80.45 78.13 0.66 o 0 2 4 94.23 86.42 1.19 o 1 2 4 80.25 77.37 0.83 o 2 2 4 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