#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/74/2017479.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_2017479_Fobs loop_ _publ_author_name 'Gelbrich, Thomas' 'Zencirci, Neslihan' 'Griesser, Ulrich J.' _publ_section_title ; Hydrogen-bond motifs in N-monosubstituted derivatives of barbituric acid: 5-allyl-5-isopropyl-1-methylbarbituric acid (enallylpropymal) and 1,5-di(but-2-enyl)-5-ethylbarbituric acid ; _journal_coeditor_code JZ3168 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o55 _journal_page_last o58 _journal_volume 66 _journal_year 2010 _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 92.999 _cell_angle_gamma 90.000 _cell_length_a 10.2825 _cell_length_b 13.2972 _cell_length_c 10.3959 _exptl_crystal_F_000 568.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file jz3168IIsup3.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' s92 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 146.21 _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 5457.21 5598.17 234.16 o 4 0 0 57.27 30.50 12.16 o 6 0 0 323.80 302.57 21.79 o 8 0 0 271.28 323.48 25.10 o 10 0 0 15.40 30.92 28.82 o 12 0 0 91.98 96.43 22.88 o 2 1 0 233.56 224.92 10.99 o 3 1 0 311.96 335.43 11.48 o 4 1 0 420.17 429.90 17.17 o 5 1 0 301.86 277.65 23.10 o 6 1 0 27.89 0.00 15.51 o 7 1 0 38.10 61.14 14.22 o 8 1 0 43.84 6.64 16.54 o 9 1 0 27.40 17.64 13.93 o 10 1 0 57.74 67.23 14.00 o 11 1 0 320.93 339.93 26.11 o 12 1 0 3.62 65.84 45.33 o 1 2 0 3617.40 3763.29 96.34 o 2 2 0 275.92 320.03 12.59 o 3 2 0 1466.30 1581.28 40.11 o 4 2 0 2211.28 2079.47 54.54 o 5 2 0 36.66 37.94 12.22 o 6 2 0 114.23 153.78 12.43 o 7 2 0 143.82 159.11 15.60 o 8 2 0 21.42 0.00 13.23 o 9 2 0 136.42 91.44 33.79 o 10 2 0 61.82 47.26 14.90 o 12 2 0 0.52 20.73 33.87 o 2 3 0 5212.70 5041.07 100.50 o 3 3 0 566.72 585.65 18.02 o 4 3 0 639.20 642.90 20.07 o 5 3 0 191.00 185.35 15.73 o 6 3 0 3862.13 3886.86 95.24 o 7 3 0 9.84 2.47 9.65 o 8 3 0 122.01 82.15 17.14 o 9 3 0 0.76 0.00 15.45 o 10 3 0 39.32 28.10 19.69 o 0 4 0 478.18 470.91 26.56 o 1 4 0 4422.59 4539.49 99.10 o 2 4 0 1178.23 1248.55 24.33 o 3 4 0 81.96 89.57 11.75 o 4 4 0 60.40 65.18 11.89 o 5 4 0 1281.41 1287.90 45.16 o 6 4 0 83.26 112.38 14.51 o 7 4 0 20.00 56.24 18.80 o 8 4 0 35.70 49.04 18.96 o 9 4 0 56.61 57.88 23.79 o 10 4 0 10.92 0.00 18.84 o 11 4 0 31.57 2.31 19.68 o 1 5 0 664.56 674.45 21.26 o 2 5 0 648.11 550.12 23.16 o 3 5 0 94.13 118.93 9.60 o 4 5 0 185.03 172.71 13.77 o 5 5 0 55.20 58.30 14.75 o 6 5 0 150.16 191.80 27.27 o 7 5 0 92.16 115.44 13.89 o 8 5 0 93.82 58.05 22.19 o 9 5 0 9.54 41.59 18.23 o 10 5 0 121.83 114.49 20.57 o 11 5 0 28.71 43.56 24.77 o 0 6 0 512.17 491.66 24.73 o 1 6 0 3608.15 3974.84 97.76 o 2 6 0 1115.54 1128.06 30.36 o 3 6 0 167.61 132.71 11.12 o 4 6 0 587.09 546.96 24.40 o 5 6 0 205.11 155.59 18.39 o 6 6 0 105.30 146.66 15.55 o 7 6 0 32.98 19.24 16.04 o 8 6 0 43.85 0.00 20.77 o 9 6 0 5.19 50.21 34.96 o 10 6 0 9.57 0.00 21.03 o 11 6 0 3.43 10.75 35.50 o 1 7 0 137.54 97.81 17.58 o 2 7 0 259.74 234.27 22.00 o 3 7 0 314.55 283.74 13.81 o 4 7 0 205.79 205.36 18.36 o 5 7 0 413.66 406.67 22.68 o 6 7 0 11.68 20.45 13.21 o 7 7 0 72.24 52.85 21.63 o 8 7 0 28.85 13.55 18.44 o 9 7 0 109.20 181.42 26.92 o 10 7 0 19.12 13.92 23.81 o 0 8 0 100.70 134.34 20.21 o 1 8 0 477.22 455.50 26.68 o 2 8 0 426.58 432.15 31.55 o 3 8 0 9.04 29.78 11.77 o 4 8 0 99.20 87.34 11.57 o 5 8 0 78.68 78.07 15.77 o 6 8 0 189.27 125.93 22.54 o 7 8 0 22.92 92.89 25.65 o 8 8 0 20.63 13.05 21.20 o 9 8 0 30.45 87.60 33.68 o 10 8 0 33.51 19.37 36.31 o 1 9 0 10.45 20.77 12.74 o 2 9 0 264.50 272.74 18.24 o 3 9 0 38.90 17.91 16.17 o 4 9 0 208.92 198.55 13.10 o 5 9 0 880.16 849.34 24.17 o 6 9 0 85.08 88.88 21.48 o 7 9 0 601.63 636.74 33.09 o 8 9 0 45.76 73.00 25.41 o 9 9 0 109.97 40.91 39.02 o 10 9 0 12.90 10.77 28.20 o 0 10 0 351.56 342.24 30.84 o 1 10 0 187.65 215.99 17.42 o 2 10 0 157.47 168.40 16.46 o 3 10 0 114.75 108.30 13.48 o 4 10 0 684.25 639.99 21.54 o 5 10 0 36.24 60.43 12.41 o 6 10 0 79.19 71.00 27.93 o 7 10 0 288.55 337.56 34.52 o 8 10 0 5.62 24.65 24.89 o 9 10 0 13.74 31.02 59.28 o 1 11 0 130.31 144.08 18.75 o 2 11 0 106.29 121.87 20.06 o 3 11 0 11.81 40.11 29.10 o 4 11 0 136.36 141.45 14.61 o 5 11 0 136.30 117.99 15.19 o 6 11 0 272.57 260.13 23.38 o 7 11 0 71.94 42.97 20.29 o 8 11 0 86.45 114.15 30.53 o 0 12 0 252.31 208.68 28.54 o 1 12 0 115.38 109.43 14.34 o 2 12 0 52.06 67.13 15.95 o 3 12 0 8.10 8.72 23.97 o 4 12 0 106.72 121.04 17.20 o 5 12 0 63.80 114.17 24.98 o 6 12 0 30.45 27.77 25.98 o 7 12 0 42.97 15.14 22.64 o 1 13 0 143.57 140.56 16.53 o 2 13 0 21.02 0.00 12.56 o 3 13 0 4.55 24.84 14.95 o 4 13 0 71.03 84.99 20.63 o 5 13 0 31.56 49.29 15.79 o 6 13 0 93.14 74.87 25.44 o 0 14 0 43.53 0.00 19.40 o 1 14 0 116.87 127.35 14.62 o 2 14 0 76.09 90.84 15.26 o 3 14 0 41.02 44.63 25.73 o 4 14 0 47.14 0.00 30.57 o 5 14 0 12.66 12.99 33.76 o 1 15 0 94.43 51.93 34.85 o 2 15 0 23.02 29.45 23.28 o 3 15 0 7.80 11.04 24.85 o -11 0 1 56.95 34.44 21.56 o -9 0 1 213.65 221.18 23.19 o -7 0 1 1556.00 1696.93 82.45 o -5 0 1 184.85 211.64 22.16 o -3 0 1 2303.35 2169.45 89.42 o 3 0 1 4651.71 5380.25 272.99 o 5 0 1 1923.68 2088.19 77.63 o 7 0 1 155.97 138.07 28.05 o 9 0 1 2.99 0.00 21.26 o 11 0 1 105.54 144.28 21.72 o -12 1 1 34.19 56.20 18.31 o -11 1 1 33.65 11.31 20.21 o -10 1 1 552.26 620.36 32.41 o -9 1 1 336.94 339.60 17.86 o -8 1 1 8.80 31.80 14.29 o -7 1 1 236.17 249.06 14.77 o -6 1 1 127.77 125.86 14.68 o -5 1 1 75.79 89.37 11.72 o -4 1 1 28.02 7.04 11.71 o -3 1 1 1910.27 2141.56 63.65 o -2 1 1 133.64 155.60 11.42 o -1 1 1 9.35 18.03 7.23 o 1 1 1 2183.84 2059.02 46.38 o 2 1 1 4085.18 3958.58 99.37 o 3 1 1 1576.13 1586.98 35.40 o 4 1 1 433.28 464.62 21.07 o 5 1 1 513.06 548.63 28.69 o 6 1 1 73.50 71.52 14.30 o 7 1 1 14.48 14.54 13.59 o 8 1 1 14.50 0.00 11.92 o 9 1 1 130.29 106.80 14.86 o 10 1 1 170.75 179.69 16.14 o 11 1 1 57.00 37.07 15.73 o 12 1 1 49.18 109.68 40.00 o -12 2 1 45.04 44.89 24.43 o -11 2 1 0.00 0.71 24.44 o -10 2 1 45.74 63.95 13.12 o -9 2 1 9.33 0.00 14.59 o -8 2 1 50.36 54.35 13.23 o -7 2 1 31.21 37.30 12.46 o -6 2 1 622.92 636.30 21.11 o -5 2 1 230.61 216.40 13.75 o -4 2 1 181.88 176.23 21.33 o -3 2 1 1612.09 1737.28 44.90 o -2 2 1 1918.09 863.17 462.44 o 0 2 1 5862.85 5555.54 114.26 o 1 2 1 3785.07 3737.33 95.15 o 2 2 1 622.32 593.57 16.35 o 3 2 1 878.69 949.19 21.93 o 4 2 1 138.34 112.68 7.89 o 5 2 1 9.83 23.14 10.48 o 6 2 1 24.59 10.99 10.27 o 7 2 1 366.14 401.98 24.11 o 8 2 1 1.06 13.12 25.78 o 9 2 1 69.83 26.54 12.80 o 10 2 1 45.87 48.64 19.26 o 11 2 1 1.85 0.00 15.35 o 12 2 1 0.32 73.94 44.30 o -12 3 1 9.32 53.33 50.29 o -11 3 1 29.84 54.21 31.22 o -10 3 1 5.78 2.94 14.23 o -9 3 1 169.05 161.88 21.29 o -8 3 1 15.94 34.81 17.15 o -7 3 1 669.45 676.31 43.07 o -6 3 1 65.05 72.02 12.97 o -5 3 1 626.30 680.09 25.24 o -4 3 1 372.06 333.21 16.78 o -3 3 1 244.49 269.72 13.81 o -2 3 1 362.40 401.58 15.66 o -1 3 1 10904.60 10843.54 213.45 o 0 3 1 64.80 78.88 11.20 o 1 3 1 217.53 182.52 15.90 o 2 3 1 102.72 74.70 12.72 o 3 3 1 274.90 240.41 12.04 o 4 3 1 580.68 543.86 18.50 o 5 3 1 440.89 445.32 16.96 o 6 3 1 77.88 71.08 15.87 o 7 3 1 381.77 392.13 16.29 o 8 3 1 76.54 92.25 15.91 o 9 3 1 63.04 23.05 11.60 o 10 3 1 60.32 99.01 14.01 o 11 3 1 16.10 47.07 34.57 o -11 4 1 11.82 0.00 24.68 o -10 4 1 9.31 0.00 19.08 o -9 4 1 17.56 23.53 23.65 o -8 4 1 82.41 107.57 19.70 o -7 4 1 61.67 39.46 21.56 o -6 4 1 114.74 111.68 12.38 o -5 4 1 414.19 487.65 24.30 o -4 4 1 2683.90 2743.17 105.67 o -3 4 1 160.49 192.73 17.70 o -2 4 1 1368.73 1478.88 30.60 o -1 4 1 123.23 116.05 29.95 o 0 4 1 4397.86 4482.53 95.38 o 1 4 1 234.51 250.12 17.04 o 2 4 1 1368.97 1461.22 56.43 o 3 4 1 24.49 6.61 12.93 o 4 4 1 17.27 0.00 15.09 o 5 4 1 47.35 23.61 10.67 o 6 4 1 220.97 175.93 18.03 o 7 4 1 84.62 106.15 18.94 o 8 4 1 106.25 101.51 23.64 o 9 4 1 86.72 148.84 23.22 o 10 4 1 24.17 0.00 25.11 o 11 4 1 8.00 42.88 30.95 o -11 5 1 45.15 30.48 19.90 o -10 5 1 58.27 124.24 30.07 o -8 5 1 7.01 0.00 18.50 o -7 5 1 43.57 43.91 18.99 o -6 5 1 125.78 105.77 13.07 o -5 5 1 65.08 55.80 17.55 o -4 5 1 90.70 33.51 15.50 o -3 5 1 82.22 80.47 8.49 o -2 5 1 46.24 23.00 9.19 o -1 5 1 35.03 24.46 19.65 o 0 5 1 1039.80 1036.71 41.88 o 1 5 1 146.34 148.65 16.73 o 2 5 1 112.33 56.75 14.06 o 3 5 1 40.57 22.08 12.43 o 4 5 1 13.66 2.16 7.71 o 5 5 1 31.25 47.70 12.85 o 6 5 1 12.35 47.19 13.92 o 7 5 1 265.48 276.31 27.34 o 8 5 1 53.21 92.02 14.84 o 9 5 1 156.77 139.85 35.85 o 10 5 1 30.94 40.80 19.65 o 11 5 1 27.28 4.82 46.72 o -11 6 1 55.32 124.06 43.98 o -10 6 1 1.82 25.74 27.92 o -9 6 1 150.51 155.12 31.33 o -8 6 1 100.23 100.95 21.33 o -7 6 1 43.17 73.56 16.01 o -6 6 1 126.14 125.30 15.64 o -5 6 1 108.89 103.74 17.40 o -4 6 1 213.00 187.08 10.23 o -3 6 1 582.68 588.27 18.67 o -2 6 1 384.79 419.57 15.10 o -1 6 1 201.50 165.50 15.63 o 0 6 1 4865.08 5043.61 128.83 o 1 6 1 352.51 333.13 24.29 o 2 6 1 1009.02 1131.12 41.04 o 3 6 1 17.88 0.00 11.61 o 4 6 1 117.54 129.88 11.24 o 5 6 1 30.11 37.57 12.95 o 6 6 1 119.63 154.98 18.07 o 7 6 1 230.08 208.97 22.31 o 8 6 1 30.69 14.00 15.01 o 9 6 1 117.11 93.91 14.73 o 10 6 1 23.39 30.01 19.52 o 11 6 1 2.53 2.53 20.72 o -10 7 1 1.24 0.00 20.04 o -9 7 1 59.46 38.93 20.56 o -8 7 1 46.26 38.60 19.58 o -7 7 1 11.12 13.80 14.31 o -6 7 1 112.82 125.32 17.14 o -5 7 1 54.52 24.48 13.04 o -4 7 1 126.23 126.95 11.22 o -3 7 1 15.28 2.17 10.63 o -2 7 1 255.63 234.28 16.72 o -1 7 1 209.04 232.63 22.21 o 0 7 1 105.91 60.69 12.82 o 1 7 1 717.06 736.13 31.70 o 2 7 1 168.29 215.54 18.96 o 3 7 1 210.78 195.00 18.84 o 4 7 1 66.76 60.02 17.64 o 5 7 1 18.12 15.20 8.89 o 6 7 1 18.05 46.58 15.46 o 7 7 1 42.15 15.54 15.42 o 8 7 1 26.19 27.37 17.77 o 9 7 1 0.73 14.84 20.26 o 10 7 1 105.15 113.23 78.59 o -10 8 1 60.70 0.00 34.37 o -9 8 1 5.55 6.13 21.89 o -8 8 1 70.42 60.84 41.64 o -7 8 1 25.74 0.00 19.13 o -6 8 1 9.34 4.37 17.26 o -5 8 1 398.70 354.23 19.24 o -4 8 1 154.69 128.68 15.49 o -3 8 1 185.37 174.72 22.00 o -2 8 1 22.74 7.67 16.30 o -1 8 1 521.39 585.12 39.36 o 0 8 1 193.77 214.83 40.22 o 1 8 1 437.80 464.84 41.60 o 2 8 1 110.29 107.26 18.62 o 3 8 1 125.87 139.33 12.77 o 4 8 1 40.95 45.92 11.69 o 5 8 1 17.81 9.91 12.40 o 7 8 1 0.99 14.10 17.87 o 8 8 1 75.01 108.16 19.63 o 9 8 1 30.84 13.40 23.07 o 10 8 1 19.85 55.64 50.61 o -10 9 1 5.44 0.00 23.10 o -9 9 1 37.07 3.18 67.87 o -8 9 1 79.94 55.24 18.25 o -7 9 1 37.99 44.24 16.07 o -6 9 1 606.94 591.93 25.97 o -5 9 1 111.36 108.17 15.92 o -4 9 1 507.61 441.48 26.81 o -3 9 1 240.03 282.17 25.19 o -2 9 1 59.52 47.39 15.21 o -1 9 1 60.91 43.70 16.22 o 0 9 1 26.73 7.61 16.46 o 1 9 1 81.26 83.01 27.76 o 2 9 1 118.58 73.96 17.44 o 3 9 1 432.61 373.97 18.06 o 4 9 1 40.34 34.29 12.39 o 5 9 1 231.90 222.86 10.71 o 6 9 1 1179.35 1217.72 66.01 o 7 9 1 6.16 0.00 67.25 o 8 9 1 82.86 0.00 30.45 o 9 9 1 15.54 2.40 20.14 o -9 10 1 25.57 11.45 39.99 o -8 10 1 7.18 21.65 20.33 o -7 10 1 99.33 75.82 18.08 o -6 10 1 19.71 0.00 23.45 o -5 10 1 1580.68 1450.58 37.82 o -4 10 1 97.01 66.05 14.94 o -3 10 1 377.11 378.40 16.95 o -2 10 1 38.01 59.56 25.59 o -1 10 1 16.96 20.41 15.91 o 0 10 1 244.77 239.91 15.29 o 1 10 1 412.20 417.25 21.73 o 2 10 1 1.61 4.78 17.58 o 3 10 1 13.81 11.93 14.13 o 4 10 1 10.39 0.00 14.75 o 5 10 1 289.77 264.14 16.17 o 6 10 1 55.71 8.39 30.89 o 7 10 1 52.80 0.00 51.56 o 8 10 1 84.00 17.01 29.08 o 9 10 1 40.92 97.03 34.14 o -7 11 1 134.73 117.65 23.21 o -5 11 1 269.58 235.52 25.23 o -4 11 1 38.43 51.67 24.61 o -3 11 1 94.23 110.43 16.44 o -2 11 1 60.81 66.73 15.12 o -1 11 1 1.21 21.76 21.29 o 0 11 1 65.24 98.00 15.88 o 1 11 1 2.83 0.69 16.65 o 2 11 1 17.73 9.83 12.83 o 3 11 1 17.12 12.76 22.46 o 4 11 1 53.36 14.94 13.34 o 5 11 1 37.57 37.75 18.10 o 6 11 1 147.50 135.74 23.25 o 8 11 1 59.70 87.74 58.38 o -7 12 1 7.61 17.13 31.45 o -6 12 1 54.72 16.20 16.45 o -5 12 1 12.81 26.10 20.57 o -4 12 1 218.79 214.61 16.68 o -3 12 1 171.16 180.21 21.43 o -2 12 1 14.25 0.00 14.12 o -1 12 1 154.90 144.20 25.29 o 0 12 1 135.08 121.84 22.70 o 1 12 1 6.24 9.14 25.59 o 2 12 1 94.66 69.34 17.48 o 3 12 1 47.05 44.30 16.82 o 4 12 1 127.31 75.65 20.20 o 5 12 1 4.81 16.66 13.88 o 6 12 1 13.49 0.00 17.75 o 7 12 1 41.16 156.93 57.66 o -6 13 1 12.37 21.07 23.58 o -5 13 1 75.86 31.55 11.83 o -4 13 1 17.24 34.89 12.64 o -3 13 1 19.48 0.00 17.44 o -2 13 1 81.37 63.30 25.38 o -1 13 1 36.80 88.19 23.59 o 0 13 1 55.21 28.95 24.66 o 1 13 1 237.65 258.64 58.27 o 2 13 1 25.14 0.00 15.70 o 3 13 1 115.00 116.42 17.15 o 4 13 1 21.82 0.00 23.36 o 5 13 1 40.88 17.27 17.67 o 6 13 1 44.65 0.00 32.24 o -5 14 1 0.96 17.84 38.20 o -4 14 1 196.62 208.47 22.84 o -3 14 1 56.91 32.75 18.31 o -2 14 1 0.13 7.32 15.51 o -1 14 1 45.00 53.76 15.30 o 0 14 1 133.68 152.23 24.14 o 1 14 1 114.82 162.39 26.64 o 2 14 1 91.30 130.57 28.25 o 3 14 1 60.28 48.64 22.38 o 4 14 1 2.58 0.00 21.85 o 5 14 1 38.20 124.87 61.92 o -3 15 1 65.53 82.83 23.56 o -2 15 1 8.43 0.00 21.97 o -1 15 1 16.93 0.00 32.31 o 0 15 1 51.53 81.96 71.19 o 1 15 1 83.31 96.85 34.62 o 2 15 1 45.71 65.23 30.57 o 3 15 1 29.93 96.03 26.08 o -12 0 2 55.47 38.45 29.02 o -10 0 2 257.90 290.88 38.63 o -8 0 2 364.92 331.73 32.67 o -6 0 2 161.23 122.72 27.60 o -4 0 2 1695.24 1684.99 69.62 o -2 0 2 21377.45 22739.81 794.79 o 0 0 2 11994.55 11096.84 256.49 o 2 0 2 12385.99 12678.89 308.65 o 4 0 2 2225.44 2337.14 123.96 o 6 0 2 176.17 146.42 19.37 o 8 0 2 37.44 63.83 23.61 o 10 0 2 57.17 43.18 26.18 o -12 1 2 47.52 80.17 66.31 o -11 1 2 156.63 82.79 18.61 o -10 1 2 22.93 42.56 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