#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/61/2016105.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_2016105_Fobs loop_ _publ_author_name 'Delgado, Gerzon E.' 'Mora, Asilo\'e J.' 'Uzc\'ategui, Jorge' 'Bahsas, Ali' 'Brice\~no, Alexander' _publ_section_title ; (S)-5-Benzylimidazolidine-2,4-dione monohydrate ; _journal_coeditor_code SK3128 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o448 _journal_page_last o450 _journal_volume 63 _journal_year 2007 _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 99.048 _cell_angle_gamma 90.000 _cell_length_a 6.2293 _cell_length_b 6.2442 _cell_length_c 14.4746 _exptl_crystal_F_000 220.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file sk3128Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Alexander (Acido hidantoico de la l-fenilalanina)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 66.80 _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 2493.59 2674.27 9.20 o 2 0 0 703.97 763.73 3.19 o 3 0 0 50.13 53.01 0.70 o 4 0 0 40.89 48.35 0.78 o 5 0 0 39.45 40.71 0.86 o 6 0 0 22.41 24.54 0.80 o 7 0 0 0.20 0.40 0.52 o 1 1 0 606.95 600.22 2.45 o 2 1 0 280.54 279.75 1.56 o 3 1 0 700.68 749.48 3.49 o 4 1 0 104.40 103.49 1.15 o 5 1 0 98.53 100.87 1.31 o 6 1 0 6.76 5.67 0.55 o 7 1 0 0.32 0.74 0.49 o 0 2 0 485.68 539.04 2.41 o 1 2 0 582.87 571.90 2.59 o 2 2 0 306.17 318.80 1.84 o 3 2 0 128.07 128.88 1.21 o 4 2 0 3.66 4.94 0.43 o 5 2 0 105.96 105.15 1.39 o 6 2 0 30.48 27.43 0.88 o 7 2 0 1.00 -0.22 0.61 o 1 3 0 284.98 294.29 1.82 o 2 3 0 55.33 63.63 0.84 o 3 3 0 160.04 160.10 1.48 o 4 3 0 14.43 12.17 0.60 o 5 3 0 3.47 3.91 0.52 o 6 3 0 12.61 14.19 0.76 o 0 4 0 52.73 58.62 0.86 o 1 4 0 41.46 43.02 0.77 o 2 4 0 5.84 5.71 0.43 o 3 4 0 2.79 2.30 0.41 o 4 4 0 53.70 55.05 1.06 o 5 4 0 10.95 9.84 0.68 o 6 4 0 1.29 1.46 0.58 o 1 5 0 13.13 15.97 0.60 o 2 5 0 1.40 0.42 0.45 o 3 5 0 58.48 52.82 1.05 o 4 5 0 3.24 3.80 0.54 o 5 5 0 0.61 0.29 0.54 o 0 6 0 48.75 46.42 1.04 o 1 6 0 8.45 10.02 0.63 o 2 6 0 7.37 6.77 0.59 o 3 6 0 2.43 2.87 0.54 o 4 6 0 5.40 5.66 0.65 o 1 7 0 2.28 1.62 0.54 o 2 7 0 1.41 0.96 0.55 o -7 0 1 11.11 10.48 0.70 o -6 0 1 2.86 2.75 0.49 o -5 0 1 97.47 93.67 1.25 o -4 0 1 0.12 -0.01 0.32 o -3 0 1 322.19 362.53 2.05 o -2 0 1 18.84 21.55 0.40 o -1 0 1 449.89 501.50 2.00 o 1 0 1 720.82 696.24 2.69 o 2 0 1 1264.92 1248.87 4.85 o 3 0 1 61.88 62.24 0.77 o 4 0 1 79.28 80.27 1.00 o 5 0 1 109.18 107.75 1.35 o 6 0 1 12.27 15.07 0.70 o 7 0 1 11.25 10.80 0.74 o -7 1 1 3.02 2.59 0.62 o -6 1 1 42.59 44.31 1.01 o -5 1 1 3.63 3.61 0.48 o -4 1 1 18.76 20.90 0.55 o -3 1 1 53.19 47.26 0.69 o -2 1 1 230.90 216.95 1.32 o -1 1 1 556.13 526.99 2.21 o 0 1 1 2413.97 2304.50 9.68 o 1 1 1 359.70 395.73 1.79 o 2 1 1 205.54 201.12 1.28 o 3 1 1 185.67 217.56 1.54 o 4 1 1 36.72 34.34 0.70 o 5 1 1 4.41 6.10 0.53 o 6 1 1 14.26 14.54 0.67 o 7 1 1 0.42 -0.03 0.54 o -7 2 1 3.52 4.04 0.64 o -6 2 1 18.45 15.47 0.73 o -5 2 1 4.26 5.69 0.48 o -4 2 1 1.32 1.95 0.35 o -3 2 1 266.46 302.09 1.96 o -2 2 1 52.44 54.23 0.69 o -1 2 1 113.25 114.72 0.91 o 0 2 1 391.01 395.65 2.02 o 1 2 1 237.79 234.77 1.40 o 2 2 1 187.51 179.67 1.31 o 3 2 1 140.15 137.15 1.25 o 4 2 1 27.26 31.98 0.73 o 5 2 1 191.51 173.68 1.80 o 6 2 1 4.58 4.59 0.56 o -6 3 1 23.60 23.65 0.84 o -5 3 1 21.37 19.89 0.73 o -4 3 1 72.36 64.46 1.03 o -3 3 1 60.95 57.65 0.90 o -2 3 1 8.76 11.07 0.43 o -1 3 1 455.34 467.34 2.48 o 0 3 1 22.74 21.30 0.34 o 1 3 1 60.83 58.40 0.76 o 2 3 1 389.66 436.53 2.50 o 3 3 1 109.38 109.50 1.23 o 4 3 1 13.83 14.99 0.61 o 5 3 1 46.86 46.23 1.01 o 6 3 1 5.61 7.32 0.65 o -6 4 1 1.52 1.32 0.61 o -5 4 1 9.88 9.52 0.66 o -4 4 1 27.78 29.92 0.86 o -3 4 1 19.64 23.84 0.67 o -2 4 1 10.32 13.25 0.52 o -1 4 1 73.04 72.14 0.96 o 0 4 1 63.58 72.77 0.67 o 1 4 1 72.24 74.46 0.98 o 2 4 1 1.25 2.34 0.37 o 3 4 1 3.02 3.40 0.48 o 4 4 1 49.70 45.90 1.00 o 5 4 1 7.82 8.94 0.62 o 6 4 1 8.61 9.12 0.74 o -5 5 1 5.90 4.80 0.63 o -4 5 1 16.82 15.83 0.75 o -3 5 1 96.48 95.90 1.38 o -2 5 1 6.58 7.38 0.54 o -1 5 1 85.35 86.73 1.20 o 0 5 1 12.82 11.76 0.40 o 1 5 1 23.68 28.20 0.74 o 2 5 1 29.07 29.87 0.82 o 3 5 1 39.72 34.84 0.90 o 4 5 1 2.80 2.22 0.54 o 5 5 1 2.77 1.29 0.55 o -4 6 1 13.70 15.45 0.83 o -3 6 1 11.48 13.25 0.70 o -2 6 1 2.71 2.74 0.51 o -1 6 1 24.18 26.37 0.82 o 0 6 1 51.87 49.22 0.73 o 1 6 1 50.45 52.74 1.11 o 2 6 1 32.54 31.24 0.91 o 3 6 1 0.41 -0.53 0.53 o 4 6 1 0.29 0.38 0.55 o -2 7 1 7.86 8.22 0.68 o -1 7 1 1.89 2.29 0.56 o 0 7 1 1.17 1.15 0.39 o 1 7 1 1.86 1.95 0.55 o 2 7 1 0.51 0.61 0.54 o -7 0 2 12.83 10.66 0.70 o -6 0 2 29.95 31.39 0.87 o -5 0 2 48.00 50.07 0.93 o -4 0 2 235.53 244.08 1.80 o -3 0 2 148.35 163.46 1.26 o -2 0 2 266.28 323.10 1.68 o -1 0 2 226.01 190.86 0.99 o 0 0 2 53.77 51.55 0.27 o 1 0 2 112.37 62.38 0.54 o 2 0 2 31.44 19.02 0.40 o 3 0 2 10.21 6.83 0.35 o 4 0 2 127.05 121.75 1.27 o 5 0 2 117.56 118.31 1.42 o 6 0 2 1.31 0.93 0.47 o 7 0 2 11.61 12.19 0.74 o -7 1 2 17.73 19.58 0.86 o -6 1 2 7.85 9.85 0.64 o -5 1 2 112.20 113.48 1.38 o -4 1 2 1.34 2.63 0.37 o -3 1 2 30.36 40.30 0.64 o -2 1 2 152.73 154.06 1.08 o -1 1 2 204.00 204.35 1.13 o 0 1 2 214.15 195.77 0.73 o 1 1 2 348.22 339.46 1.65 o 2 1 2 72.88 76.73 0.77 o 3 1 2 32.23 30.96 0.60 o 4 1 2 11.07 9.70 0.46 o 5 1 2 21.32 19.74 0.67 o 6 1 2 13.02 13.16 0.68 o 7 1 2 0.22 0.29 0.51 o -7 2 2 4.18 3.39 0.59 o -6 2 2 2.04 1.33 0.52 o -5 2 2 6.95 4.44 0.49 o -4 2 2 32.21 30.43 0.70 o -3 2 2 50.06 52.01 0.77 o -2 2 2 382.89 410.97 2.20 o -1 2 2 201.95 190.17 1.24 o 0 2 2 3.67 7.07 0.22 o 1 2 2 138.16 154.19 1.11 o 2 2 2 479.07 472.63 2.47 o 3 2 2 71.48 70.96 0.91 o 4 2 2 49.78 47.93 0.87 o 5 2 2 68.25 61.98 1.11 o 6 2 2 2.10 1.55 0.51 o -6 3 2 29.93 29.34 0.95 o -5 3 2 65.91 64.11 1.13 o -4 3 2 92.91 88.74 1.21 o -3 3 2 8.21 10.61 0.48 o -2 3 2 57.48 58.35 0.81 o -1 3 2 84.96 84.20 0.91 o 0 3 2 204.46 225.33 1.09 o 1 3 2 61.06 62.20 0.80 o 2 3 2 102.26 109.51 1.13 o 3 3 2 1.78 1.68 0.37 o 4 3 2 87.34 83.94 1.20 o 5 3 2 32.74 31.18 0.89 o 6 3 2 0.49 0.77 0.52 o -6 4 2 0.42 0.88 0.54 o -5 4 2 1.48 0.81 0.50 o -4 4 2 20.18 22.22 0.72 o -3 4 2 32.72 33.22 0.81 o -2 4 2 8.56 11.04 0.51 o -1 4 2 150.64 156.42 1.44 o 0 4 2 3.38 2.83 0.25 o 1 4 2 23.98 20.03 0.57 o 2 4 2 19.67 15.78 0.56 o 3 4 2 39.51 44.69 0.90 o 4 4 2 60.17 51.70 1.06 o 5 4 2 6.74 6.47 0.61 o -5 5 2 5.03 4.08 0.61 o -4 5 2 5.38 3.08 0.59 o -3 5 2 11.91 12.10 0.61 o -2 5 2 16.11 19.20 0.68 o -1 5 2 160.33 160.13 1.64 o 0 5 2 17.47 18.63 1.10 o 1 5 2 70.91 74.55 1.14 o 2 5 2 83.11 86.45 1.27 o 3 5 2 10.79 9.41 0.62 o 4 5 2 9.76 9.15 0.66 o 5 5 2 1.06 0.92 0.55 o -4 6 2 4.18 4.34 0.62 o -3 6 2 18.53 19.88 0.80 o -2 6 2 3.12 3.09 0.55 o -1 6 2 3.29 3.24 0.53 o 0 6 2 13.90 14.41 0.48 o 1 6 2 36.24 36.75 0.97 o 2 6 2 11.44 12.77 0.66 o 3 6 2 1.73 0.90 0.54 o 4 6 2 3.19 2.67 0.63 o -2 7 2 6.98 7.23 0.70 o -1 7 2 0.12 1.45 0.51 o 0 7 2 10.04 12.52 0.85 o 1 7 2 2.75 2.08 0.54 o 2 7 2 6.63 6.11 0.70 o -7 0 3 1.24 1.41 0.55 o -6 0 3 0.95 1.32 0.47 o -5 0 3 12.12 13.25 0.60 o -4 0 3 353.55 377.89 2.37 o -3 0 3 348.23 361.51 2.07 o -2 0 3 555.18 630.91 2.79 o -1 0 3 736.58 814.97 3.20 o 0 0 3 257.71 335.19 1.50 o 1 0 3 16.29 7.54 0.28 o 2 0 3 603.56 540.22 2.58 o 3 0 3 450.81 512.31 2.73 o 4 0 3 29.31 29.81 0.67 o 5 0 3 41.71 43.07 0.91 o 6 0 3 0.33 0.86 0.45 o 7 0 3 9.11 10.31 0.72 o -7 1 3 12.15 13.73 0.81 o -6 1 3 3.96 4.94 0.53 o -5 1 3 89.51 87.60 1.22 o -4 1 3 49.16 54.04 0.85 o -3 1 3 40.85 44.81 0.68 o -2 1 3 1088.64 1108.40 4.48 o -1 1 3 1873.25 1717.50 6.31 o 0 1 3 3019.37 2869.88 15.06 o 1 1 3 364.73 364.23 1.81 o 2 1 3 81.79 82.22 0.83 o 3 1 3 57.72 56.63 0.80 o 4 1 3 44.68 46.40 0.83 o 5 1 3 23.59 26.32 0.78 o 6 1 3 3.15 1.64 0.54 o -7 2 3 1.61 1.77 0.55 o -6 2 3 6.13 5.68 0.55 o -5 2 3 51.57 49.75 0.98 o -4 2 3 17.08 15.26 0.56 o -3 2 3 16.70 15.54 0.48 o -2 2 3 209.76 222.15 1.50 o -1 2 3 46.27 39.95 0.57 o 0 2 3 162.22 164.37 0.81 o 1 2 3 223.19 246.42 1.53 o 2 2 3 62.16 54.71 0.75 o 3 2 3 1.24 3.19 0.35 o 4 2 3 0.77 1.21 0.38 o 5 2 3 13.85 11.72 0.64 o 6 2 3 4.39 5.50 0.55 o -6 3 3 28.13 28.60 0.93 o -5 3 3 81.35 74.91 1.25 o -4 3 3 78.97 72.68 1.10 o -3 3 3 45.62 46.67 0.81 o -2 3 3 69.25 76.18 0.93 o -1 3 3 77.12 78.58 0.89 o 0 3 3 36.65 36.12 0.44 o 1 3 3 313.45 325.83 2.02 o 2 3 3 39.34 42.49 0.73 o 3 3 3 45.69 45.35 0.84 o 4 3 3 86.39 92.48 1.29 o 5 3 3 12.48 12.49 0.67 o 6 3 3 8.37 8.61 0.68 o -6 4 3 5.71 6.08 0.60 o -5 4 3 6.10 6.05 0.59 o -4 4 3 21.81 21.81 0.76 o -3 4 3 0.27 -0.24 0.42 o -2 4 3 25.30 25.48 0.67 o -1 4 3 72.86 74.14 1.00 o 0 4 3 33.88 37.80 0.79 o 1 4 3 31.11 24.33 0.63 o 2 4 3 41.61 34.63 0.77 o 3 4 3 9.35 11.25 0.59 o 4 4 3 9.74 8.91 0.57 o 5 4 3 5.79 5.09 0.59 o -5 5 3 0.62 -0.05 0.56 o -4 5 3 9.88 10.18 0.63 o -3 5 3 38.57 38.00 0.95 o -2 5 3 39.97 42.34 0.94 o -1 5 3 18.62 21.21 0.68 o 0 5 3 8.78 9.18 0.38 o 1 5 3 45.05 45.06 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27.83 0.67 o 2 4 4 17.24 18.78 0.63 o 3 4 4 64.02 66.85 1.12 o 4 4 4 18.77 19.94 0.77 o 5 4 4 3.84 4.21 0.58 o -5 5 4 0.87 0.75 0.58 o -4 5 4 18.92 18.21 0.76 o -3 5 4 25.36 24.60 0.79 o -2 5 4 13.00 13.45 0.65 o -1 5 4 99.76 98.57 1.32 o 0 5 4 27.21 27.57 0.54 o 1 5 4 10.46 9.90 0.56 o 2 5 4 6.86 5.28 0.54 o 3 5 4 39.35 37.59 0.95 o 4 5 4 0.06 0.32 0.52 o -4 6 4 7.55 7.13 0.73 o -3 6 4 24.69 26.36 0.93 o -2 6 4 29.98 29.17 0.90 o -1 6 4 27.01 27.40 0.86 o 0 6 4 32.20 32.21 0.64 o 1 6 4 10.69 12.34 0.68 o 2 6 4 8.70 7.63 0.64 o 3 6 4 6.76 6.33 0.65 o -2 7 4 4.48 5.36 0.66 o -1 7 4 0.45 0.46 0.53 o 0 7 4 9.87 10.55 0.62 o 1 7 4 4.93 2.22 0.65 o -7 0 5 8.39 10.09 0.70 o -6 0 5 0.13 0.75 0.46 o -5 0 5 20.61 18.05 0.66 o -4 0 5 0.41 0.51 0.35 o -3 0 5 102.89 113.65 1.10 o -2 0 5 8.19 8.10 0.33 o -1 0 5 792.86 794.13 3.36 o 0 0 5 981.54 903.82 7.21 o 1 0 5 89.84 106.94 0.92 o 2 0 5 77.98 81.81 0.90 o 3 0 5 27.80 23.84 0.60 o 4 0 5 0.72 0.88 0.36 o 5 0 5 34.03 30.47 0.83 o 6 0 5 0.30 1.26 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