#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:42:55 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181280 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/58/2235818.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_2235818_Fobs loop_ _publ_author_name 'Shoghpour, Samad' 'Keykha, Amir' 'Amiri Rudbari, Hadi' 'Rahimizadeh, Mohammad' 'Bakavoli, Mehdi' 'Pourayoubi, Mehrdad' 'Nicol\`o, Francesco' _publ_section_title ; 5-Amino-3-methyl-1,2-oxazole-4-carbonitrile ; _journal_coeditor_code GK2513 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2530 _journal_volume 68 _journal_year 2012 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 100.780 _cell_angle_gamma 90.000 _cell_length_a 3.8779 _cell_length_b 18.8518 _cell_length_c 8.2015 _exptl_crystal_F_000 256.00 _reflns_d_resolution_high 0.7828 _cod_data_source_file gk2513Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' POURAYOUBI1210_0m in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 89.43 _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+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' 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 14.79 16.49 0.87 o 4 0 0 10.39 10.30 1.03 o 1 1 0 439.69 423.97 3.55 o 2 1 0 344.08 381.23 3.95 o 3 1 0 36.22 36.76 1.01 o 4 1 0 1.85 2.25 0.47 o 1 2 0 3861.85 3648.59 29.73 o 2 2 0 329.70 315.59 3.78 o 3 2 0 2.36 2.06 0.39 o 4 2 0 0.12 0.13 0.40 o 1 3 0 3245.37 3220.13 31.96 o 2 3 0 10.48 5.61 0.43 o 3 3 0 0.06 -0.33 0.21 o 4 3 0 5.62 5.75 0.58 o 0 4 0 725.73 653.73 5.98 o 1 4 0 714.35 703.19 7.57 o 2 4 0 10.64 9.24 0.37 o 3 4 0 43.75 45.36 1.12 o 4 4 0 5.17 5.10 0.56 o 1 5 0 0.54 -0.16 0.18 o 2 5 0 50.02 42.52 0.90 o 3 5 0 38.61 35.39 0.96 o 4 5 0 0.03 -0.05 0.40 o 0 6 0 984.81 979.49 8.51 o 1 6 0 80.53 91.31 1.07 o 2 6 0 97.41 101.37 1.82 o 3 6 0 0.73 0.97 0.46 o 4 6 0 2.58 2.77 0.51 o 1 7 0 370.03 380.51 3.90 o 2 7 0 17.47 17.44 0.79 o 3 7 0 8.57 8.32 0.39 o 4 7 0 6.94 7.18 0.80 o 0 8 0 599.97 712.49 6.90 o 1 8 0 33.06 40.39 0.81 o 2 8 0 9.96 9.88 0.60 o 3 8 0 81.60 79.50 1.25 o 4 8 0 0.04 -0.02 0.46 o 1 9 0 751.87 781.48 8.61 o 2 9 0 23.33 22.90 0.85 o 3 9 0 0.39 0.44 0.46 o 4 9 0 6.01 5.76 0.64 o 0 10 0 36.41 44.15 0.95 o 1 10 0 36.23 40.00 1.29 o 2 10 0 139.60 141.01 2.45 o 3 10 0 6.37 6.74 0.48 o 4 10 0 1.99 1.59 0.51 o 1 11 0 271.78 292.85 3.59 o 2 11 0 101.42 96.56 1.93 o 3 11 0 24.70 27.47 0.96 o 4 11 0 2.40 2.46 0.60 o 0 12 0 392.42 420.79 5.64 o 1 12 0 193.40 202.86 2.35 o 2 12 0 89.65 90.95 2.87 o 3 12 0 40.51 38.62 1.29 o 4 12 0 3.30 3.90 0.61 o 1 13 0 18.00 17.96 0.56 o 2 13 0 0.50 0.56 0.44 o 3 13 0 3.33 2.96 0.59 o 4 13 0 14.99 15.77 0.95 o 0 14 0 70.29 83.66 1.62 o 1 14 0 97.51 92.52 1.36 o 2 14 0 124.07 119.50 3.04 o 3 14 0 3.60 2.87 0.58 o 1 15 0 10.88 13.58 0.67 o 2 15 0 64.95 61.67 1.63 o 3 15 0 8.42 9.07 0.83 o 0 16 0 1092.66 1007.92 12.94 o 1 16 0 52.87 51.47 1.15 o 2 16 0 52.78 52.28 1.68 o 3 16 0 4.82 4.78 0.72 o 1 17 0 1.05 0.40 0.33 o 2 17 0 18.23 16.63 0.82 o 3 17 0 20.96 23.18 1.27 o 0 18 0 48.17 49.62 1.71 o 1 18 0 210.50 198.98 3.54 o 2 18 0 0.55 0.62 0.39 o 3 18 0 1.02 0.45 0.58 o 1 19 0 76.13 75.68 1.55 o 2 19 0 19.09 19.73 0.90 o 0 20 0 1.10 0.02 0.57 o 1 20 0 24.20 25.05 1.34 o 2 20 0 5.81 8.01 1.10 o 1 21 0 5.87 6.18 0.77 o 2 21 0 0.20 -0.35 0.56 o 0 22 0 99.28 103.73 3.03 o 1 22 0 1.45 2.02 0.64 o 1 23 0 11.17 12.90 1.08 o 0 24 0 18.23 19.45 2.24 o -3 0 1 2.37 2.47 0.53 o -1 0 1 1017.92 1069.16 9.42 o 1 0 1 5794.30 5486.26 58.81 o 3 0 1 79.65 76.14 2.91 o -4 1 1 0.19 0.05 0.38 o -3 1 1 0.12 0.53 0.23 o -2 1 1 292.46 299.71 2.49 o -1 1 1 214.16 226.00 1.63 o 1 1 1 7997.75 7291.02 55.27 o 2 1 1 409.62 399.87 4.73 o 3 1 1 4.91 4.87 0.50 o 4 1 1 1.60 1.87 0.47 o -4 2 1 15.04 14.24 0.77 o -3 2 1 12.46 13.80 0.97 o -2 2 1 8.54 8.74 0.27 o -1 2 1 50.63 51.47 0.57 o 0 2 1 2946.51 2770.76 33.06 o 1 2 1 737.41 744.73 5.75 o 2 2 1 32.96 25.62 0.75 o 3 2 1 87.25 84.46 1.57 o 4 2 1 0.07 -0.25 0.39 o -4 3 1 6.76 6.67 0.58 o -3 3 1 0.21 0.19 0.23 o -2 3 1 104.33 104.18 1.15 o -1 3 1 121.23 118.89 1.13 o 0 3 1 263.84 237.63 1.76 o 1 3 1 21.00 18.81 0.53 o 2 3 1 1568.67 1530.58 16.65 o 3 3 1 85.21 82.90 1.87 o 4 3 1 0.04 -0.07 0.41 o -4 4 1 0.01 0.05 0.37 o -3 4 1 23.62 24.93 0.71 o -2 4 1 307.96 310.38 3.93 o -1 4 1 1581.02 1515.19 15.53 o 0 4 1 696.08 706.97 4.79 o 1 4 1 112.36 113.46 1.41 o 2 4 1 254.70 250.59 3.17 o 3 4 1 16.20 15.54 0.74 o 4 4 1 0.75 0.73 0.65 o -4 5 1 15.19 15.75 0.86 o -3 5 1 20.23 23.06 0.99 o -2 5 1 2.15 2.39 0.25 o -1 5 1 336.65 354.42 3.05 o 0 5 1 1421.09 1404.73 10.61 o 1 5 1 295.31 291.65 2.57 o 2 5 1 39.48 42.05 1.08 o 3 5 1 45.63 45.27 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11.84 10.93 0.66 o -1 10 1 21.25 28.30 0.60 o 0 10 1 396.51 453.33 3.85 o 1 10 1 2.28 3.23 0.35 o 2 10 1 73.66 75.57 1.65 o 3 10 1 5.28 6.56 0.60 o 4 10 1 3.89 3.83 0.61 o -4 11 1 8.80 8.46 0.71 o -3 11 1 19.27 18.88 0.78 o -2 11 1 0.26 0.53 0.41 o -1 11 1 543.90 558.13 5.62 o 0 11 1 78.74 68.17 0.84 o 1 11 1 11.10 13.47 0.60 o 2 11 1 83.70 86.42 1.83 o 3 11 1 11.23 11.77 0.74 o 4 11 1 16.67 18.69 1.02 o -4 12 1 1.08 1.21 0.68 o -3 12 1 6.60 6.00 0.53 o -2 12 1 98.63 94.80 1.91 o -1 12 1 75.88 77.73 1.15 o 0 12 1 160.29 158.44 1.60 o 1 12 1 134.81 145.72 2.05 o 2 12 1 50.60 45.59 1.61 o 3 12 1 3.06 4.32 0.70 o 4 12 1 1.75 2.04 0.55 o -4 13 1 2.59 1.86 0.61 o -3 13 1 20.49 21.19 1.06 o -2 13 1 34.50 30.08 1.07 o -1 13 1 59.50 70.56 1.10 o 0 13 1 229.32 225.82 2.36 o 1 13 1 71.06 73.70 1.30 o 2 13 1 59.13 59.69 1.53 o 3 13 1 53.58 55.62 2.10 o -4 14 1 0.46 -0.51 0.71 o -3 14 1 52.96 53.52 1.55 o -2 14 1 13.93 13.29 0.81 o -1 14 1 19.58 18.87 1.05 o 0 14 1 5.59 7.20 0.37 o 1 14 1 90.21 79.49 1.39 o 2 14 1 3.80 3.34 0.56 o 3 14 1 43.83 43.36 1.46 o -3 15 1 4.19 4.94 0.78 o -2 15 1 9.33 10.53 1.11 o -1 15 1 40.92 36.49 0.82 o 0 15 1 204.10 210.24 2.29 o 1 15 1 471.68 447.04 5.37 o 2 15 1 22.74 19.90 1.05 o 3 15 1 0.57 0.65 0.59 o -3 16 1 1.91 3.48 0.63 o -2 16 1 97.46 96.22 1.76 o -1 16 1 224.07 212.06 2.56 o 0 16 1 19.84 18.23 0.60 o 1 16 1 64.44 58.60 1.24 o 2 16 1 27.13 27.27 1.23 o 3 16 1 0.43 0.99 0.59 o -3 17 1 4.03 4.32 0.69 o -2 17 1 15.15 17.88 0.82 o -1 17 1 36.84 37.77 1.05 o 0 17 1 61.14 55.22 0.96 o 1 17 1 276.57 279.69 3.68 o 2 17 1 5.48 4.42 0.52 o 3 17 1 4.45 4.27 0.74 o -3 18 1 5.26 6.06 0.80 o -2 18 1 4.30 5.09 0.57 o -1 18 1 16.68 18.88 0.83 o 0 18 1 162.20 150.99 2.15 o 1 18 1 10.79 11.57 0.66 o 2 18 1 0.35 0.55 0.37 o 3 18 1 11.07 13.98 1.69 o -3 19 1 21.69 22.21 1.18 o -2 19 1 11.34 10.60 0.86 o -1 19 1 3.83 4.15 0.51 o 0 19 1 52.09 54.40 1.71 o 1 19 1 3.69 5.65 0.52 o 2 19 1 113.40 110.52 4.24 o -2 20 1 0.97 0.27 0.43 o -1 20 1 20.81 20.33 0.91 o 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6.71 0.64 o 4 11 2 0.66 0.24 0.55 o -4 12 2 0.75 0.94 0.56 o -3 12 2 13.76 13.53 0.71 o -2 12 2 33.86 34.36 1.07 o -1 12 2 44.16 53.31 1.06 o 0 12 2 267.70 271.09 3.41 o 1 12 2 29.61 30.13 0.99 o 2 12 2 24.17 24.19 1.00 o 3 12 2 34.26 33.27 1.22 o -4 13 2 1.39 0.99 0.60 o -3 13 2 0.82 0.30 0.51 o -2 13 2 8.98 8.96 0.75 o -1 13 2 151.03 133.39 1.71 o 0 13 2 1.13 1.92 0.34 o 1 13 2 1.84 1.53 0.31 o 2 13 2 6.59 5.12 0.63 o 3 13 2 11.17 11.55 0.80 o -4 14 2 6.40 7.72 1.23 o -3 14 2 8.75 9.13 0.66 o -2 14 2 108.69 110.43 2.19 o -1 14 2 0.02 0.13 0.24 o 0 14 2 7.27 8.69 0.55 o 1 14 2 219.09 223.10 2.93 o 2 14 2 214.78 208.81 3.57 o 3 14 2 21.41 20.73 1.01 o -3 15 2 0.00 -0.77 0.39 o -2 15 2 15.01 13.69 0.72 o -1 15 2 188.71 177.53 2.20 o 0 15 2 7.31 6.38 0.51 o 1 15 2 45.69 44.47 0.99 o 2 15 2 7.31 6.81 0.70 o 3 15 2 2.78 3.44 0.69 o -3 16 2 1.15 -0.12 0.66 o -2 16 2 0.25 0.24 0.38 o -1 16 2 78.53 77.49 1.50 o 0 16 2 44.11 41.77 1.06 o 1 16 2 1.55 1.41 0.33 o 2 16 2 70.73 70.47 1.83 o 3 16 2 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