#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:20:45 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180852 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/83/2018389.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_2018389_Fobs loop_ _publ_author_name 'Gerhardt, Valeska' 'Tutughamiarso, Maya' 'Bolte, Michael' _publ_section_title ; Conformational studies of hydantoin-5-acetic acid and orotic acid ; _journal_coeditor_code SK3419 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o92 _journal_page_last o98 _journal_volume 68 _journal_year 2012 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 112.366 _cell_angle_beta 97.263 _cell_angle_gamma 104.621 _cell_length_a 8.1110 _cell_length_b 8.9503 _cell_length_c 11.6804 _exptl_crystal_F_000 372.00 _reflns_d_resolution_high 0.8400 _cod_data_source_file sk3419IIbsup4.hkl _cod_data_source_block IIb #BEGIN Tags that were not found in dictionaries: _shelx_title ' vg4-a in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 186.36 _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 0 759.43 795.86 28.98 o 2 0 0 1034.55 811.81 187.78 o 3 0 0 183.42 204.55 15.17 o 4 0 0 545.58 603.12 29.18 o 5 0 0 12.77 24.35 14.09 o 7 0 0 57.89 64.92 40.04 o 8 0 0 19.05 5.34 21.23 o 9 0 0 0.00 6.15 25.43 o -9 1 0 13.68 61.01 52.32 o -8 1 0 8.47 8.46 22.07 o -7 1 0 198.78 206.99 25.20 o -6 1 0 83.41 107.38 18.56 o -5 1 0 319.03 371.64 24.81 o -4 1 0 445.14 451.36 23.62 o -3 1 0 329.46 369.01 19.25 o -2 1 0 1931.46 1788.43 63.34 o -1 1 0 151.60 138.44 6.86 o 0 1 0 976.32 900.85 27.56 o 1 1 0 2258.90 1788.06 178.54 o 2 1 0 3189.35 3151.38 109.65 o 3 1 0 1.29 15.82 8.99 o 4 1 0 191.32 205.72 21.06 o 5 1 0 1664.04 1638.04 81.18 o 6 1 0 15.75 30.01 27.73 o 7 1 0 5.54 0.71 16.42 o 8 1 0 56.80 39.03 24.07 o -9 2 0 11.14 -0.10 34.92 o -8 2 0 30.12 45.36 20.97 o -7 2 0 125.74 117.59 28.54 o -6 2 0 113.00 125.20 20.43 o -5 2 0 127.67 99.72 15.77 o -4 2 0 121.24 121.99 13.46 o -3 2 0 374.98 399.71 23.22 o -2 2 0 16.35 33.53 6.97 o -1 2 0 311.50 299.53 13.12 o 0 2 0 63.69 73.17 6.41 o 1 2 0 87.85 89.83 8.68 o 3 2 0 20.58 21.97 9.29 o 4 2 0 220.15 248.39 19.24 o 5 2 0 201.31 233.57 47.70 o 6 2 0 6.23 60.16 23.09 o 7 2 0 30.65 73.48 41.95 o 8 2 0 2.34 21.51 40.17 o -9 3 0 14.26 -1.50 20.73 o -8 3 0 10.82 28.63 29.95 o -7 3 0 0.28 20.69 18.61 o -6 3 0 108.91 121.49 18.84 o -5 3 0 731.09 731.69 70.36 o -4 3 0 721.13 753.19 33.46 o -3 3 0 222.92 177.51 43.56 o -2 3 0 20.79 29.95 8.01 o -1 3 0 650.03 669.23 23.44 o 0 3 0 24.08 29.40 6.71 o 1 3 0 87.96 88.26 8.45 o 2 3 0 8.94 14.66 8.35 o 3 3 0 176.46 223.49 36.89 o 4 3 0 82.01 84.35 15.84 o 5 3 0 0.09 3.46 25.08 o 6 3 0 3.90 9.98 29.64 o 7 3 0 223.46 170.02 48.98 o -9 4 0 1.89 -2.35 27.46 o -8 4 0 138.58 153.73 45.93 o -7 4 0 36.10 39.26 18.61 o -6 4 0 125.80 112.18 18.50 o -5 4 0 76.96 99.37 22.71 o -4 4 0 0.07 3.75 7.27 o -3 4 0 970.55 1030.07 41.19 o -2 4 0 44.97 63.80 8.82 o -1 4 0 435.84 465.36 33.60 o 0 4 0 291.93 323.23 15.54 o 1 4 0 69.13 79.13 13.14 o 2 4 0 10.39 9.63 10.73 o 3 4 0 18.98 20.31 23.93 o 4 4 0 240.08 212.33 35.43 o 5 4 0 73.66 46.76 30.28 o 6 4 0 17.39 -5.88 35.36 o -9 5 0 24.64 72.66 26.85 o -8 5 0 66.04 81.18 19.74 o -7 5 0 94.48 120.75 18.39 o -6 5 0 31.47 20.77 13.31 o -5 5 0 115.58 119.17 18.22 o -4 5 0 46.25 66.51 14.25 o -3 5 0 1.18 10.86 14.16 o -2 5 0 425.38 435.39 19.33 o -1 5 0 18.89 24.10 8.67 o 0 5 0 136.96 132.74 23.16 o 1 5 0 173.50 149.94 22.36 o 2 5 0 183.11 174.28 49.09 o 3 5 0 3.67 23.75 21.94 o 4 5 0 462.35 427.57 41.53 o 6 5 0 33.83 58.55 47.43 o -9 6 0 91.71 46.45 46.22 o -8 6 0 0.04 7.41 21.90 o -7 6 0 20.69 2.28 17.25 o -6 6 0 6.98 12.02 22.19 o -5 6 0 431.11 436.50 29.54 o -4 6 0 55.98 72.09 17.92 o -3 6 0 161.69 156.78 14.65 o -2 6 0 224.57 223.71 16.12 o -1 6 0 86.22 88.69 12.93 o 0 6 0 20.97 32.33 18.77 o 1 6 0 782.94 764.66 48.78 o 2 6 0 213.17 227.22 31.70 o 3 6 0 56.76 55.03 28.80 o 4 6 0 48.51 21.82 29.63 o 5 6 0 7.39 42.49 41.04 o -8 7 0 5.21 5.45 32.94 o -7 7 0 98.67 75.49 34.32 o -6 7 0 190.35 221.54 36.13 o -5 7 0 111.74 99.03 25.71 o -4 7 0 63.44 68.08 19.00 o -3 7 0 113.67 119.46 19.12 o -2 7 0 103.05 114.75 38.52 o -1 7 0 595.23 655.19 72.07 o 0 7 0 2523.51 2895.85 209.65 o 1 7 0 22.82 43.06 40.00 o 2 7 0 1.45 19.39 43.33 o 3 7 0 273.31 262.95 68.68 o 4 7 0 57.62 0.98 67.53 o -7 8 0 27.36 14.55 29.21 o -6 8 0 31.96 40.48 24.30 o -5 8 0 13.36 41.14 37.38 o -4 8 0 70.87 60.64 35.97 o -3 8 0 41.97 25.98 32.91 o -2 8 0 12.91 25.95 34.76 o -1 8 0 285.53 213.17 54.18 o 0 8 0 404.86 376.84 70.09 o -6 9 0 32.90 107.50 55.03 o -5 9 0 0.82 12.47 38.55 o -4 9 0 20.64 38.45 42.36 o -3 9 0 44.81 93.04 45.07 o -2 9 0 0.47 33.48 44.87 o -1 9 0 8.42 74.59 58.96 o 2 -10 1 1.08 19.22 51.93 o 3 -10 1 104.06 154.05 56.87 o -1 -9 1 150.47 22.79 55.60 o 0 -9 1 3.52 100.20 61.08 o 1 -9 1 261.87 269.28 61.24 o 2 -9 1 0.84 -4.44 35.43 o 3 -9 1 71.39 88.43 41.82 o 4 -9 1 30.66 57.08 44.58 o 6 -9 1 8.61 7.46 22.68 o -3 -8 1 42.84 11.57 71.63 o -1 -8 1 34.64 48.44 45.75 o 0 -8 1 121.21 115.29 51.26 o 1 -8 1 85.82 66.82 42.85 o 2 -8 1 326.39 354.65 55.40 o 3 -8 1 58.14 94.29 37.28 o 4 -8 1 15.69 33.76 28.86 o 5 -8 1 64.02 84.51 21.85 o 6 -8 1 97.82 43.90 32.17 o 7 -8 1 100.55 76.74 36.30 o -3 -7 1 7.34 2.46 50.29 o -2 -7 1 90.41 46.12 45.51 o -1 -7 1 0.56 13.58 37.14 o 0 -7 1 1738.61 1779.93 141.95 o 1 -7 1 1.77 6.39 29.47 o 2 -7 1 50.68 49.75 16.29 o 3 -7 1 104.21 102.04 19.87 o 4 -7 1 42.14 41.85 16.47 o 5 -7 1 61.44 60.13 27.90 o 6 -7 1 54.54 75.90 33.08 o 7 -7 1 5.73 -6.76 24.37 o 8 -7 1 9.39 25.95 32.47 o -5 -6 1 192.55 221.54 54.35 o -4 -6 1 15.08 11.99 31.63 o -3 -6 1 776.15 806.41 53.89 o -2 -6 1 105.58 97.60 25.30 o -1 -6 1 213.67 227.13 25.86 o 0 -6 1 363.51 403.25 26.36 o 1 -6 1 10.34 -5.01 15.36 o 2 -6 1 16.14 19.20 11.10 o 3 -6 1 122.53 145.13 15.79 o 4 -6 1 498.05 492.38 28.16 o 5 -6 1 108.01 108.86 17.76 o 6 -6 1 3.62 12.06 24.07 o 7 -6 1 106.46 121.77 34.11 o 8 -6 1 1.98 0.53 21.60 o 9 -6 1 26.58 29.98 36.81 o -6 -5 1 0.77 4.64 33.11 o -5 -5 1 107.04 96.68 35.60 o -4 -5 1 85.38 88.28 30.97 o -3 -5 1 1.93 44.27 22.93 o -2 -5 1 159.62 160.75 16.06 o -1 -5 1 55.31 44.92 11.37 o 0 -5 1 42.75 48.59 10.44 o 1 -5 1 0.04 9.46 13.24 o 2 -5 1 718.92 699.22 26.52 o 3 -5 1 12.79 25.80 16.40 o 4 -5 1 7.94 2.29 14.52 o 5 -5 1 24.07 29.96 14.57 o 6 -5 1 221.46 191.11 22.68 o 7 -5 1 146.57 147.88 24.51 o 8 -5 1 68.42 64.68 23.12 o 9 -5 1 81.26 95.43 30.99 o -7 -4 1 155.41 93.92 48.07 o -6 -4 1 76.84 45.95 39.73 o -5 -4 1 56.21 66.85 35.26 o -4 -4 1 66.81 76.81 25.33 o -3 -4 1 81.48 73.76 13.64 o -2 -4 1 13.58 11.31 9.52 o -1 -4 1 28.95 29.09 8.80 o 0 -4 1 2620.54 2604.94 116.91 o 1 -4 1 139.31 144.18 9.76 o 2 -4 1 648.50 662.95 27.50 o 3 -4 1 170.54 162.69 14.20 o 4 -4 1 16.78 5.46 9.96 o 5 -4 1 6.07 8.96 9.41 o 6 -4 1 62.80 67.71 14.89 o 7 -4 1 213.32 272.65 21.77 o 8 -4 1 23.75 23.68 17.84 o 9 -4 1 88.24 107.73 24.89 o -7 -3 1 6.45 21.41 35.09 o -6 -3 1 74.43 62.72 33.01 o -5 -3 1 29.32 26.23 35.70 o -4 -3 1 3.65 -1.96 11.08 o -3 -3 1 22.92 38.48 11.11 o -2 -3 1 38.67 45.31 9.26 o -1 -3 1 40.99 46.88 8.11 o 0 -3 1 628.05 555.58 23.75 o 1 -3 1 46.55 52.36 6.59 o 2 -3 1 5.30 15.83 10.79 o 3 -3 1 543.78 571.45 25.52 o 4 -3 1 13.10 11.60 7.87 o 5 -3 1 592.38 559.97 29.72 o 6 -3 1 44.64 34.49 14.80 o 7 -3 1 243.50 244.40 26.20 o 8 -3 1 79.44 62.52 22.93 o 9 -3 1 24.27 59.50 20.80 o -8 -2 1 148.68 179.57 50.76 o -7 -2 1 47.87 30.74 26.56 o -6 -2 1 126.16 128.45 21.73 o -5 -2 1 182.22 189.32 20.91 o -4 -2 1 502.58 551.39 29.03 o -3 -2 1 168.72 202.78 14.94 o -2 -2 1 303.74 311.01 16.89 o -1 -2 1 2795.45 2524.87 77.33 o 0 -2 1 8.74 15.23 4.71 o 1 -2 1 6047.76 5708.19 193.37 o 2 -2 1 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1387.57 48.60 o 2 0 1 327.25 339.27 16.70 o 3 0 1 889.05 858.14 43.44 o 4 0 1 225.29 213.29 17.52 o 5 0 1 0.30 29.64 25.27 o 6 0 1 488.09 491.37 31.59 o 7 0 1 5.43 30.09 18.27 o 8 0 1 4.56 -9.17 18.47 o -9 1 1 93.57 86.25 27.94 o -8 1 1 13.96 14.64 19.75 o -7 1 1 115.10 109.81 21.86 o -6 1 1 44.74 42.86 17.88 o -5 1 1 1427.81 1449.95 58.67 o -4 1 1 5.21 7.50 14.45 o -3 1 1 5278.89 5220.10 180.29 o -2 1 1 16.96 10.65 8.64 o -1 1 1 3.73 1.81 3.44 o 0 1 1 1598.43 1619.89 4.02 o 1 1 1 813.22 802.04 97.36 o 2 1 1 18.13 18.98 7.04 o 3 1 1 186.19 190.00 14.90 o 4 1 1 33.02 50.97 13.30 o 5 1 1 0.01 36.16 18.89 o 6 1 1 4.73 34.32 16.47 o 7 1 1 43.71 10.99 32.30 o 8 1 1 6.56 47.19 45.81 o -9 2 1 23.36 31.36 28.50 o -8 2 1 26.67 -0.54 21.68 o -7 2 1 43.05 95.26 21.89 o -6 2 1 305.61 338.85 26.87 o -5 2 1 1374.68 1437.67 57.96 o -4 2 1 115.67 113.23 14.25 o -3 2 1 42.95 32.53 8.36 o -2 2 1 19.31 15.71 6.65 o -1 2 1 1127.55 1138.77 36.22 o 0 2 1 17.71 39.07 22.59 o 1 2 1 2.74 12.79 10.95 o 2 2 1 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256.74 50.52 o 6 4 1 21.46 21.21 0.46 o -9 5 1 1.32 3.13 28.94 o -8 5 1 89.76 141.79 27.57 o -7 5 1 19.40 35.78 18.15 o -6 5 1 165.71 179.39 21.75 o -5 5 1 407.57 360.38 28.23 o -4 5 1 8.77 8.88 9.74 o -3 5 1 99.22 94.37 12.40 o -2 5 1 539.39 599.08 24.69 o -1 5 1 179.90 174.56 13.42 o 0 5 1 18.01 18.99 15.93 o 1 5 1 5.63 2.86 16.96 o 2 5 1 2360.03 2342.69 4.83 o 3 5 1 27.03 24.71 25.25 o 4 5 1 0.96 183.06 67.97 o 5 5 1 23.48 21.78 32.74 o -9 6 1 0.11 -1.58 25.30 o -8 6 1 82.92 58.48 23.29 o -7 6 1 9.01 26.93 22.86 o -6 6 1 2.05 5.34 14.72 o -5 6 1 266.88 256.15 23.30 o -4 6 1 483.30 466.90 24.75 o -3 6 1 0.02 1.53 10.42 o -2 6 1 65.32 96.65 19.98 o -1 6 1 152.13 150.61 24.28 o 0 6 1 203.21 160.90 42.07 o 1 6 1 270.41 304.05 32.99 o 2 6 1 729.71 651.83 192.42 o 3 6 1 33.25 13.68 28.96 o 4 6 1 0.81 0.81 0.09 o -8 7 1 2.63 11.19 27.59 o -7 7 1 21.26 33.84 32.17 o -6 7 1 3.82 -8.03 19.36 o -5 7 1 9.75 4.70 16.79 o -4 7 1 0.25 13.58 19.60 o -3 7 1 118.34 106.05 38.52 o -2 7 1 17.82 -7.50 26.49 o -1 7 1 0.10 20.80 36.84 o 0 7 1 83.39 59.26 44.47 o 1 7 1 160.34 179.93 58.92 o 2 7 1 26.83 27.01 0.52 o 3 7 1 95.58 239.32 81.28 o -7 8 1 10.76 40.05 24.27 o -6 8 1 31.69 46.09 23.40 o -5 8 1 34.87 56.33 41.24 o -4 8 1 1.63 14.38 29.98 o -3 8 1 162.72 143.46 43.33 o -2 8 1 6.84 6.93 0.26 o -1 8 1 9.29 59.53 45.75 o 0 8 1 48.04 22.76 45.85 o 1 8 1 0.85 -11.99 49.91 o 2 8 1 0.91 0.92 0.10 o -5 9 1 148.75 128.13 55.93 o -4 9 1 39.56 35.94 39.94 o -3 9 1 19.51 39.80 43.97 o -2 9 1 16.13 107.33 56.23 o -1 9 1 65.29 131.60 67.90 o 1 -10 2 5.92 39.83 56.00 o 2 -10 2 42.28 65.11 46.83 o 3 -10 2 230.22 266.96 59.03 o 4 -10 2 2.21 45.78 48.91 o 5 -10 2 4.62 46.69 47.05 o -2 -9 2 13.42 130.89 66.19 o -1 -9 2 178.53 227.43 67.02 o 0 -9 2 14.55 14.73 0.38 o 1 -9 2 13.12 3.96 37.55 o 2 -9 2 1577.60 1633.71 134.62 o 3 -9 2 34.79 29.71 32.37 o 4 -9 2 89.49 69.92 24.72 o 5 -9 2 13.35 22.21 48.20 o 6 -9 2 0.82 7.93 29.44 o 7 -9 2 2.21 8.13 30.15 o -3 -8 2 3.50 8.98 52.47 o -2 -8 2 9.87 10.10 0.32 o -1 -8 2 5.90 5.98 0.25 o 0 -8 2 1.02 1.04 0.10 o 1 -8 2 261.04 302.96 54.96 o 2 -8 2 144.69 155.85 22.60 o 3 -8 2 272.31 245.69 26.67 o 4 -8 2 45.51 35.79 20.40 o 5 -8 2 6.79 19.19 22.76 o 6 -8 2 0.04 0.04 0.02 o 7 -8 2 139.69 144.98 39.29 o 8 -8 2 17.30 28.54 39.67 o -4 -7 2 108.11 110.31 1.05 o -3 -7 2 35.98 36.02 0.60 o -2 -7 2 391.55 440.37 72.78 o -1 -7 2 29.52 27.86 40.57 o 0 -7 2 12.77 52.71 35.97 o 1 -7 2 311.28 288.87 25.64 o 2 -7 2 8.57 10.55 16.70 o 3 -7 2 1.79 3.59 16.47 o 4 -7 2 130.01 128.77 26.73 o 5 -7 2 78.72 114.68 28.34 o 6 -7 2 6.79 26.39 25.27 o 7 -7 2 10.03 -8.27 27.13 o 8 -7 2 0.08 0.09 0.03 o -5 -6 2 2.72 2.82 0.17 o -4 -6 2 3.08 -12.77 27.13 o -3 -6 2 10.96 -0.24 22.66 o -2 -6 2 568.79 583.32 41.02 o -1 -6 2 94.46 94.24 15.33 o 0 -6 2 0.15 16.24 23.02 o 1 -6 2 142.77 100.45 44.34 o 2 -6 2 29.73 11.36 12.58 o 3 -6 2 0.00 5.05 17.75 o 4 -6 2 5.24 3.56 16.94 o 5 -6 2 49.16 39.01 16.06 o 6 -6 2 6.31 6.20 0.25 o 7 -6 2 10.77 10.64 0.33 o 8 -6 2 7.06 7.07 0.27 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