#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/15/2221571.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_2221571_Fobs loop_ _publ_author_name 'Varbanov, Hristo' 'Buyukliev, Rossen' 'Bakalova, Adriana' 'Roller, Alexander' _publ_section_title ; 3-Amino-5-methyl-5-(4-pyridyl)hydantoin ; _journal_coeditor_code AT2752 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o953 _journal_volume 65 _journal_year 2009 _space_group_IT_number 88 _symmetry_space_group_name_Hall '-I 4ad' _symmetry_space_group_name_H-M 'I 41/a :2' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 12.8282 _cell_length_b 12.8282 _cell_length_c 22.9016 _exptl_crystal_F_000 1728.00 _reflns_d_resolution_high 0.7090 _[local]_cod_data_source_file at2752Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' HrVa001_I4(1)a in I4(1)/a' _shelx_refln_list_code 4 _shelx_F_calc_maximum 524.04 _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' '-y+3/4, x+1/4, z+1/4' 'y+3/4, -x+3/4, z+3/4' 'x+1/2, y+1/2, z+1/2' '-x+1, -y+1/2, z+1' '-y+5/4, x+3/4, z+3/4' 'y+5/4, -x+5/4, z+5/4' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'y-3/4, -x-1/4, -z-1/4' '-y-3/4, x-3/4, -z-3/4' '-x+1/2, -y+1/2, -z+1/2' 'x, y+1/2, -z' 'y-1/4, -x+1/4, -z+1/4' '-y-1/4, x-1/4, -z-1/4' 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 0 2 0 49954.65 41817.59 738.19 o 2 2 0 254.63 210.48 8.20 o -2 4 0 46411.90 45313.72 370.10 o 0 4 0 180745.17 166265.22 1429.67 o 2 4 0 36712.41 36827.40 311.56 o 4 4 0 2712.60 3047.15 51.04 o -4 6 0 3530.07 3940.30 51.86 o -2 6 0 2756.72 2785.08 60.52 o 0 6 0 39614.32 39303.26 333.62 o 2 6 0 11304.97 11833.84 124.46 o 4 6 0 233.23 263.25 24.06 o 6 6 0 133.65 200.35 20.13 o -6 8 0 6036.41 5870.17 86.26 o -4 8 0 8997.57 8870.84 107.55 o -2 8 0 2398.20 2342.50 54.89 o 0 8 0 580.38 604.76 21.46 o 2 8 0 21017.94 20000.38 195.99 o 4 8 0 969.04 895.92 28.26 o 6 8 0 7212.31 7328.19 106.09 o 8 8 0 2282.40 2523.59 65.61 o -8 10 0 1189.41 1115.46 53.32 o -6 10 0 36843.15 37522.16 426.60 o -4 10 0 4266.41 4234.43 95.04 o -2 10 0 22599.27 23435.79 265.83 o 0 10 0 1083.60 1205.80 36.62 o 2 10 0 1.64 36.89 13.18 o 4 10 0 3237.77 3885.84 67.68 o 6 10 0 2637.06 2345.75 104.24 o 8 10 0 759.23 912.43 50.86 o 10 10 0 1269.14 1298.79 62.50 o -10 12 0 95.93 75.47 48.13 o -8 12 0 817.67 768.89 61.21 o -6 12 0 162.83 173.24 30.84 o -4 12 0 195.54 221.83 27.01 o -2 12 0 4498.21 4656.99 117.26 o 0 12 0 148.40 116.00 23.44 o 2 12 0 4569.89 4449.19 90.59 o 4 12 0 23.13 15.69 22.63 o 6 12 0 8567.79 8530.30 170.47 o 8 12 0 1261.82 1085.21 69.13 o 10 12 0 14.99 21.64 34.77 o 12 12 0 571.17 819.41 92.00 o -10 14 0 504.20 424.41 73.96 o -8 14 0 2831.28 2897.64 223.06 o -6 14 0 10220.05 10032.04 254.87 o -4 14 0 509.13 560.90 64.50 o -2 14 0 3727.82 3947.45 125.94 o 0 14 0 107.19 99.43 26.59 o 2 14 0 1243.82 1288.25 58.36 o 4 14 0 40.24 74.69 33.52 o 6 14 0 36.68 17.18 35.79 o 8 14 0 125.04 135.87 43.63 o 10 14 0 1182.64 1250.31 90.88 o -8 16 0 208.54 250.47 76.22 o -6 16 0 755.10 976.34 119.96 o -4 16 0 33.96 49.83 54.88 o -2 16 0 512.41 579.40 66.06 o 0 16 0 3.69 38.08 41.73 o 2 16 0 1727.67 1537.81 89.46 o 4 16 0 7920.91 9300.46 195.74 o 6 16 0 2539.32 2547.49 104.46 o 8 16 0 8556.04 9679.17 213.81 o 0 18 0 942.42 1154.11 101.42 o -1 2 1 17615.39 16321.10 86.75 o 1 2 1 4057.67 3434.31 37.06 o -2 3 1 53793.57 51783.88 291.35 o 0 3 1 14690.77 13790.27 81.64 o 2 3 1 99517.36 96588.41 505.87 o -3 4 1 10782.47 11593.33 77.05 o -1 4 1 342.62 313.78 7.02 o 1 4 1 21592.33 22526.57 142.24 o 3 4 1 29528.92 29828.59 181.51 o -4 5 1 487.50 442.54 15.21 o -2 5 1 11966.81 11880.48 78.00 o 0 5 1 32362.11 32676.16 201.47 o 2 5 1 754.14 738.09 13.68 o 4 5 1 12367.69 12770.10 92.00 o -5 6 1 5009.78 5097.07 50.40 o -3 6 1 1674.87 1693.83 21.06 o -1 6 1 5.49 16.83 4.87 o 1 6 1 45.91 82.72 6.86 o 3 6 1 6741.96 7317.33 61.09 o 5 6 1 1189.09 1150.95 23.77 o -6 7 1 3931.37 4256.27 47.62 o -4 7 1 48814.76 49012.10 301.36 o -2 7 1 5177.39 4834.48 44.66 o 0 7 1 1094.94 1277.24 27.61 o 2 7 1 28165.52 28268.82 185.12 o 4 7 1 19.29 27.91 6.81 o 6 7 1 34.47 61.73 10.05 o -7 8 1 54.69 52.02 11.37 o -5 8 1 13.52 4.57 7.37 o -3 8 1 12461.77 12347.90 88.13 o -1 8 1 134.76 127.93 9.21 o 1 8 1 121.08 119.54 8.91 o 3 8 1 492.01 420.92 14.50 o 5 8 1 1337.37 1279.29 25.39 o 7 8 1 6942.77 6550.58 74.20 o -8 9 1 3028.83 2852.84 52.41 o -6 9 1 0.00 7.80 10.34 o -4 9 1 5793.49 6003.92 58.70 o -2 9 1 4.98 5.13 7.55 o 0 9 1 2613.19 2718.09 33.58 o 2 9 1 243.03 370.26 13.91 o 4 9 1 578.61 611.13 18.82 o 6 9 1 379.88 419.71 21.12 o 8 9 1 1802.68 1728.26 43.36 o -9 10 1 2173.81 2035.01 52.87 o -7 10 1 138.20 126.74 18.56 o -5 10 1 7462.34 7601.74 74.85 o -3 10 1 113.39 88.06 11.88 o -1 10 1 996.58 977.22 22.39 o 1 10 1 705.10 717.40 20.04 o 3 10 1 4824.58 4523.87 50.88 o 5 10 1 56.73 78.87 13.53 o 7 10 1 609.24 783.40 34.20 o 9 10 1 34.39 41.62 20.38 o -10 11 1 5.88 -4.07 23.85 o -8 11 1 72.25 41.25 20.05 o -6 11 1 1928.50 1910.87 42.28 o -4 11 1 93.73 98.84 15.73 o -2 11 1 206.89 170.28 15.17 o 0 11 1 424.01 491.53 19.99 o 2 11 1 1227.22 1214.62 28.32 o 4 11 1 944.14 904.01 27.59 o 6 11 1 48.40 33.28 17.74 o 8 11 1 394.37 427.50 32.17 o 10 11 1 85.05 33.97 21.97 o -11 12 1 138.82 110.04 33.33 o -9 12 1 2660.54 2722.76 78.12 o -7 12 1 3396.91 3461.77 77.51 o -5 12 1 1934.37 1805.33 45.50 o -3 12 1 1869.54 1830.01 42.83 o -1 12 1 346.74 391.77 21.07 o 1 12 1 4168.71 4343.41 59.94 o 3 12 1 480.17 354.36 20.56 o 5 12 1 398.46 364.21 27.38 o 7 12 1 0.40 -4.05 21.08 o 9 12 1 65.14 47.30 24.26 o 11 12 1 4.50 -26.70 26.70 o -12 13 1 116.34 73.36 42.90 o -10 13 1 19.90 23.04 35.56 o -8 13 1 98.39 87.84 32.15 o -6 13 1 78.61 46.22 22.88 o -4 13 1 489.60 462.11 27.29 o -2 13 1 3.28 37.25 17.19 o 0 13 1 5648.49 5542.98 71.67 o 2 13 1 144.42 175.98 19.64 o 4 13 1 2259.75 2092.15 53.20 o 6 13 1 5265.60 5225.37 102.52 o 8 13 1 377.03 372.24 38.07 o 10 13 1 24.69 15.52 29.68 o 12 13 1 2196.71 2283.05 93.92 o -11 14 1 13.82 -41.35 41.35 o -9 14 1 659.17 683.03 61.03 o -7 14 1 37.87 91.05 39.33 o -5 14 1 77.07 71.62 27.89 o -3 14 1 340.89 365.22 32.23 o -1 14 1 268.76 291.15 25.15 o 1 14 1 2051.87 2223.52 59.27 o 3 14 1 2291.92 2062.08 57.69 o 5 14 1 509.74 491.90 36.81 o 7 14 1 51.64 27.15 25.78 o 9 14 1 30.05 35.35 31.96 o 11 14 1 366.49 436.31 54.23 o -10 15 1 838.03 935.07 77.05 o -8 15 1 388.42 484.33 59.39 o -6 15 1 0.66 3.65 38.08 o -4 15 1 273.97 215.83 37.74 o -2 15 1 27.29 28.73 24.02 o 0 15 1 90.15 65.75 23.59 o 2 15 1 121.23 79.43 23.60 o 4 15 1 1726.25 1577.48 55.16 o 6 15 1 627.92 562.11 43.20 o 8 15 1 0.71 -23.89 28.65 o 10 15 1 11.22 23.38 35.75 o -7 16 1 2503.49 2619.90 109.77 o -5 16 1 2.36 -38.90 38.90 o -3 16 1 223.66 191.30 41.69 o -1 16 1 1.20 22.04 30.18 o 1 16 1 7.71 -6.13 25.22 o 3 16 1 3.86 15.66 26.00 o 5 16 1 3011.77 3055.21 80.45 o 7 16 1 28.87 91.78 33.02 o -6 17 1 0.42 -29.53 44.22 o -4 17 1 1270.34 1349.55 80.41 o -2 17 1 2.29 -14.22 34.66 o 0 17 1 473.73 561.18 53.37 o 2 17 1 166.81 143.88 36.43 o 4 17 1 75.45 55.38 34.02 o 6 17 1 67.38 92.56 34.07 o -1 18 1 167.48 159.56 48.12 o 1 18 1 2750.32 2709.01 101.85 o 1 1 2 19932.59 14729.36 217.48 o 0 2 2 255.31 260.86 8.00 o 2 2 2 543.84 768.48 17.55 o -1 3 2 7496.78 7310.55 44.67 o 1 3 2 2939.21 3144.17 24.21 o 3 3 2 1390.29 1712.00 16.62 o -2 4 2 4582.15 4969.47 36.37 o 0 4 2 3.34 52.11 6.19 o 2 4 2 2971.71 3217.00 34.37 o 4 4 2 3967.95 3840.53 34.67 o -3 5 2 19098.50 19764.98 122.55 o -1 5 2 13110.40 12992.06 82.02 o 1 5 2 1.41 16.81 4.24 o 3 5 2 5759.88 6063.58 50.20 o 5 5 2 5417.67 5757.21 51.82 o -4 6 2 207.76 225.99 9.35 o -2 6 2 263.12 230.66 11.26 o 0 6 2 1010.17 1174.61 17.69 o 2 6 2 1307.49 1190.42 21.32 o 4 6 2 713.33 708.94 20.97 o 6 6 2 188.04 115.50 9.92 o -5 7 2 450.28 417.29 13.39 o -3 7 2 1408.27 1416.17 24.63 o -1 7 2 340.60 328.47 10.35 o 1 7 2 10412.47 11167.45 84.01 o 3 7 2 5737.86 6347.71 56.27 o 5 7 2 1328.73 1429.75 25.88 o 7 7 2 4886.47 5069.97 56.33 o -6 8 2 2.06 13.25 8.58 o -4 8 2 13.05 19.11 7.37 o -2 8 2 252.08 228.27 10.72 o 0 8 2 54.21 74.09 7.65 o 2 8 2 41.70 42.16 7.37 o 4 8 2 65.80 101.03 9.92 o 6 8 2 15.71 12.25 10.36 o 8 8 2 490.63 489.93 23.16 o -7 9 2 261.00 316.37 19.95 o -5 9 2 1459.06 1417.47 30.19 o -3 9 2 5715.89 5553.17 54.16 o -1 9 2 1750.60 1948.68 27.53 o 1 9 2 16.07 5.00 6.77 o 3 9 2 178.62 138.85 10.65 o 5 9 2 7282.81 7612.73 72.76 o 7 9 2 21.03 28.58 13.09 o 9 9 2 44.39 37.63 16.29 o -8 10 2 25.01 26.75 17.06 o -6 10 2 98.69 159.09 15.82 o -4 10 2 592.20 596.61 20.37 o -2 10 2 630.90 692.07 20.05 o 0 10 2 248.38 281.82 13.42 o 2 10 2 1071.71 1146.50 24.57 o 4 10 2 768.80 836.59 23.01 o 6 10 2 188.56 157.73 17.77 o 8 10 2 15.24 16.30 17.47 o 10 10 2 496.70 487.05 31.60 o -9 11 2 16.16 1.50 21.57 o -7 11 2 122.55 64.56 20.84 o -5 11 2 162.76 115.96 16.67 o -3 11 2 3142.64 3321.42 51.47 o -1 11 2 1271.37 1348.37 28.19 o 1 11 2 81.59 38.71 11.06 o 3 11 2 2313.20 2719.36 40.87 o 5 11 2 4439.58 4249.17 65.80 o 7 11 2 5882.80 5532.60 90.00 o 9 11 2 655.10 675.77 39.21 o 11 11 2 645.73 708.60 43.98 o -10 12 2 86.78 131.77 31.56 o -8 12 2 170.20 248.72 30.84 o -6 12 2 108.40 83.21 20.50 o -4 12 2 221.97 164.03 19.90 o -2 12 2 178.93 207.39 18.34 o 0 12 2 392.81 369.40 19.69 o 2 12 2 999.29 942.27 30.68 o 4 12 2 241.11 171.59 20.54 o 6 12 2 14.25 32.21 19.57 o 8 12 2 130.30 135.40 28.77 o 10 12 2 16.88 11.48 26.51 o 12 12 2 23.96 -1.28 35.35 o -11 13 2 129.81 120.11 41.11 o -9 13 2 77.86 30.96 34.47 o -7 13 2 1855.30 1760.64 62.01 o -5 13 2 2010.42 1971.64 54.18 o -3 13 2 680.28 650.54 32.53 o -1 13 2 1643.94 1717.54 42.61 o 1 13 2 786.30 725.69 29.61 o 3 13 2 3696.88 3808.91 66.15 o 5 13 2 3347.67 3177.72 69.53 o 7 13 2 33.02 27.40 24.62 o 9 13 2 16.93 34.95 27.99 o 11 13 2 562.28 584.37 49.76 o -10 14 2 20.74 -13.18 36.98 o -8 14 2 18.19 53.99 37.13 o -6 14 2 286.00 287.83 35.14 o -4 14 2 3.17 -0.37 19.21 o -2 14 2 150.87 176.26 24.72 o 0 14 2 0.04 -17.62 17.62 o 2 14 2 130.15 109.07 20.50 o 4 14 2 3.22 -20.53 20.53 o 6 14 2 22.15 18.71 23.81 o 8 14 2 78.55 10.60 26.18 o 10 14 2 52.84 62.33 34.03 o -9 15 2 225.02 165.83 51.14 o -7 15 2 388.14 426.32 65.68 o -5 15 2 194.15 157.18 39.91 o -3 15 2 350.76 344.42 35.87 o -1 15 2 1122.03 1082.11 48.86 o 1 15 2 102.23 79.71 23.09 o 3 15 2 103.91 119.36 25.14 o 5 15 2 1423.19 1648.24 57.74 o 7 15 2 525.80 522.17 41.97 o 9 15 2 285.90 391.18 44.23 o -8 16 2 7.72 -6.42 45.87 o -6 16 2 281.58 205.01 51.10 o -4 16 2 31.03 13.94 35.79 o -2 16 2 8.45 -5.07 27.61 o 0 16 2 41.27 13.91 26.44 o 2 16 2 256.63 197.34 32.26 o 4 16 2 111.93 149.59 35.42 o 6 16 2 4.69 -10.90 28.94 o 8 16 2 104.88 139.79 36.12 o -5 17 2 6.04 25.22 45.26 o -3 17 2 46.49 -5.32 43.31 o -1 17 2 247.34 218.79 41.55 o 1 17 2 264.26 191.39 37.92 o 3 17 2 966.31 1178.47 59.37 o 5 17 2 28.60 60.81 34.04 o 0 18 2 147.39 102.00 45.15 o 0 1 3 7222.61 5870.85 128.95 o -1 2 3 59.64 71.75 4.41 o 1 2 3 4091.38 3988.92 28.78 o -2 3 3 35510.40 34343.63 189.24 o 0 3 3 23585.99 23886.03 129.27 o 2 3 3 19860.50 19317.54 136.78 o -3 4 3 1000.96 1066.42 18.72 o -1 4 3 1246.69 1358.89 14.66 o 1 4 3 2692.82 2901.35 25.26 o 3 4 3 3477.99 3227.92 44.60 o -4 5 3 14.75 31.95 4.92 o -2 5 3 479.63 649.35 12.89 o 0 5 3 249.24 253.25 9.54 o 2 5 3 26.43 62.26 5.34 o 4 5 3 314.41 264.24 9.65 o -5 6 3 729.08 716.15 14.73 o -3 6 3 16.17 52.15 7.69 o -1 6 3 1631.81 1905.46 21.39 o 1 6 3 5883.81 5923.10 47.92 o 3 6 3 6522.97 7332.79 57.28 o 5 6 3 14.15 10.84 6.12 o -6 7 3 554.71 533.91 16.61 o -4 7 3 11075.89 12348.53 95.14 o -2 7 3 1353.43 1481.53 22.99 o 0 7 3 749.38 726.60 15.53 o 2 7 3 7973.75 8334.87 66.46 o 4 7 3 1472.40 1559.42 32.53 o 6 7 3 115.09 83.49 9.94 o -7 8 3 455.08 517.19 20.76 o -5 8 3 8.90 53.53 8.35 o -3 8 3 631.88 657.87 17.26 o -1 8 3 0.10 3.15 5.79 o 1 8 3 2.67 0.88 6.05 o 3 8 3 190.61 240.03 14.90 o 5 8 3 614.92 570.38 18.20 o 7 8 3 337.23 317.61 18.25 o -8 9 3 2187.91 2109.65 44.32 o -6 9 3 590.47 608.07 22.11 o -4 9 3 474.99 463.20 17.22 o -2 9 3 37.72 22.37 8.64 o 0 9 3 151.43 178.92 10.11 o 2 9 3 24.17 60.31 8.54 o 4 9 3 2059.99 2080.88 32.93 o 6 9 3 442.52 500.83 21.19 o 8 9 3 2927.46 2894.65 57.45 o -9 10 3 1652.08 1499.62 51.25 o -7 10 3 42.73 39.26 15.51 o -5 10 3 348.12 300.34 18.57 o -3 10 3 1576.32 1584.88 42.27 o -1 10 3 1111.92 1152.25 24.22 o 1 10 3 326.48 321.89 17.17 o 3 10 3 1427.84 1442.63 27.97 o 5 10 3 604.30 467.59 22.63 o 7 10 3 6.30 -3.10 14.86 o 9 10 3 0.60 32.60 18.09 o -10 11 3 535.68 410.22 39.28 o -8 11 3 3089.97 3153.80 70.76 o -6 11 3 377.23 382.42 24.55 o -4 11 3 293.99 206.14 18.76 o -2 11 3 6.31 10.84 11.71 o 0 11 3 4.12 7.50 9.83 o 2 11 3 1196.19 1314.34 27.97 o 4 11 3 42.37 12.77 12.20 o 6 11 3 90.70 77.88 18.89 o 8 11 3 6.76 17.24 19.03 o 10 11 3 223.69 208.17 31.77 o -11 12 3 3.46 -12.29 28.63 o -9 12 3 661.15 611.55 40.94 o -7 12 3 431.96 405.75 35.44 o -5 12 3 645.46 567.70 29.31 o -3 12 3 2014.17 1881.24 44.56 o -1 12 3 12.29 8.51 13.22 o 1 12 3 2957.41 2755.80 47.29 o 3 12 3 937.93 741.65 30.21 o 5 12 3 896.41 768.11 35.62 o 7 12 3 8.49 22.85 21.74 o 9 12 3 1183.52 1295.39 53.51 o 11 12 3 230.99 256.46 39.71 o -12 13 3 10.21 22.68 43.64 o -10 13 3 534.72 655.73 51.30 o -8 13 3 25.34 20.49 27.80 o -6 13 3 285.78 321.70 30.06 o -4 13 3 531.71 500.66 29.93 o -2 13 3 207.80 203.67 26.63 o 0 13 3 2818.93 2552.72 58.96 o 2 13 3 451.21 408.47 24.75 o 4 13 3 158.90 89.99 20.29 o 6 13 3 718.47 795.76 39.92 o 8 13 3 60.32 42.27 26.44 o 10 13 3 3.21 43.18 30.84 o 12 13 3 20.70 31.22 36.85 o -11 14 3 262.76 163.92 57.71 o -9 14 3 495.20 542.11 51.87 o -7 14 3 9.43 6.94 28.20 o -5 14 3 22.84 16.10 23.75 o -3 14 3 726.12 682.53 36.12 o -1 14 3 298.96 215.45 26.63 o 1 14 3 663.73 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