#------------------------------------------------------------------------------ #$Date: 2009-05-03 21:56:13 +0300 (Sun, 03 May 2009) $ #$Revision: 691 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2016479.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_2016479_Fobs loop_ _publ_author_name 'Trilleras, Jorge' 'Low, John N.' 'Cobo, Justo' 'Marchal, Antonio' 'Glidewell, Christopher' _publ_section_title ; Four products from the cyanoacetylation of pyrimidines: hydrogen-bonded dimers, \p-stacked hydrogen-bonded chains and hydrogen-bonded chains of edge-fused rings ; _journal_coeditor_code GA3078 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o149 _journal_page_last o154 _journal_volume 64 _journal_year 2008 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 116.956 _cell_angle_gamma 90.000 _cell_length_a 22.4880 _cell_length_b 5.0709 _cell_length_c 18.6139 _exptl_crystal_F_000 928.00 _reflns_d_resolution_high 0.7694 _[local]_cod_data_source_file ga3078IIsup3.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' jte73 R = 0.05' _shelx_refln_list_code 4 _shelx_F_calc_maximum 240.45 _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+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 4 0 0 13217.26 12302.03 96.44 o 6 0 0 15821.51 16062.02 126.17 o 8 0 0 5940.23 5660.16 48.53 o 10 0 0 6301.61 6712.11 71.10 o 12 0 0 3780.21 3898.51 49.09 o 14 0 0 1045.77 1302.05 25.78 o 16 0 0 135.24 131.55 10.24 o 18 0 0 34.67 24.21 8.95 o 20 0 0 1.43 19.67 15.58 o 22 0 0 727.08 742.78 33.73 o 24 0 0 26.07 31.66 20.87 o 26 0 0 14.83 -3.11 39.18 o 1 1 0 26.64 7.32 1.16 o 3 1 0 301.00 292.36 3.30 o 5 1 0 33.77 24.04 2.00 o 7 1 0 315.60 256.48 4.95 o 9 1 0 7389.97 7905.75 54.79 o 11 1 0 1777.88 1785.96 17.94 o 13 1 0 1047.72 964.99 13.46 o 15 1 0 884.40 856.72 15.01 o 17 1 0 18.11 17.71 6.34 o 19 1 0 590.64 555.00 16.37 o 21 1 0 174.42 157.00 14.49 o 23 1 0 325.98 233.93 17.83 o 25 1 0 85.14 44.20 17.12 o 0 2 0 252.97 295.48 5.53 o 2 2 0 6884.14 6699.40 38.30 o 4 2 0 3030.07 2992.25 19.66 o 6 2 0 63.89 62.88 2.76 o 8 2 0 2.29 0.35 2.82 o 10 2 0 38.37 26.99 3.65 o 12 2 0 189.27 145.00 6.46 o 14 2 0 137.58 145.19 9.52 o 16 2 0 16.25 5.94 5.76 o 18 2 0 63.46 56.92 9.52 o 20 2 0 75.70 56.41 15.43 o 22 2 0 725.73 719.02 30.42 o 24 2 0 482.58 492.80 34.78 o 1 3 0 9.35 7.40 2.50 o 3 3 0 1400.44 1454.99 16.45 o 5 3 0 9.93 6.62 3.82 o 7 3 0 28.70 20.84 5.51 o 9 3 0 372.40 363.13 9.15 o 11 3 0 44.64 31.56 5.28 o 13 3 0 1332.05 1425.82 20.65 o 15 3 0 224.61 223.85 11.17 o 17 3 0 60.09 25.86 10.97 o 19 3 0 1.89 -5.43 12.20 o 21 3 0 0.31 0.99 14.29 o 23 3 0 236.23 209.61 33.45 o 0 4 0 856.48 909.80 20.75 o 2 4 0 411.07 394.34 12.82 o 4 4 0 47.54 26.52 6.63 o 6 4 0 913.23 935.85 25.69 o 8 4 0 1533.77 1644.50 26.62 o 10 4 0 2551.32 3002.52 43.50 o 12 4 0 412.10 448.85 17.12 o 14 4 0 497.82 517.67 20.23 o 16 4 0 173.43 154.34 15.64 o 18 4 0 114.26 113.14 18.19 o 20 4 0 59.09 26.07 22.39 o 1 5 0 7.90 -7.95 7.95 o 3 5 0 800.03 880.16 24.03 o 5 5 0 880.22 981.99 38.64 o 7 5 0 11.06 6.01 10.64 o 9 5 0 4.47 9.17 10.22 o 11 5 0 125.76 116.91 17.71 o 13 5 0 136.28 139.06 18.50 o 15 5 0 124.10 97.53 19.82 o 0 6 0 58.99 11.21 17.50 o 2 6 0 12.35 0.35 10.43 o 4 6 0 19.35 -6.94 13.78 o 6 6 0 412.45 394.35 33.09 o 8 6 0 19.06 9.95 16.27 o 10 6 0 0.17 18.08 20.52 o -25 1 1 158.68 98.70 20.17 o -23 1 1 625.27 559.63 29.06 o -21 1 1 292.08 211.15 14.21 o -19 1 1 234.04 195.91 9.75 o -17 1 1 261.41 279.94 10.89 o -15 1 1 55.16 56.33 4.69 o -13 1 1 980.50 1091.74 14.86 o -11 1 1 885.46 892.57 11.57 o -9 1 1 10370.54 11007.77 72.18 o -7 1 1 183.42 160.87 3.61 o -5 1 1 112.71 92.50 2.55 o -3 1 1 66.59 52.91 1.57 o -1 1 1 89.37 109.67 1.80 o 1 1 1 4631.98 4208.88 24.62 o 3 1 1 33520.06 30597.75 187.74 o 5 1 1 95.84 124.86 2.90 o 7 1 1 63.51 82.94 3.07 o 9 1 1 3190.78 3301.68 26.31 o 11 1 1 247.76 260.91 6.38 o 13 1 1 81.97 81.46 5.41 o 15 1 1 645.69 644.82 20.32 o 17 1 1 231.88 230.92 10.58 o 19 1 1 368.90 294.00 13.07 o 21 1 1 26.94 -13.10 13.10 o 23 1 1 95.22 41.65 16.09 o 25 1 1 19.13 18.31 21.06 o -24 2 1 218.26 204.61 21.89 o -22 2 1 645.44 681.52 23.09 o -20 2 1 3.43 -1.46 9.91 o -18 2 1 53.75 32.28 9.75 o -16 2 1 90.58 54.97 6.11 o -14 2 1 167.63 183.56 7.82 o -12 2 1 840.61 901.84 12.41 o -10 2 1 638.41 640.65 9.69 o -8 2 1 824.59 806.76 9.83 o -6 2 1 1727.14 1779.73 14.52 o -4 2 1 200.67 186.91 3.55 o -2 2 1 148.63 126.24 3.14 o 0 2 1 1586.53 1425.27 10.27 o 2 2 1 1595.91 1515.05 12.10 o 4 2 1 3012.53 2888.72 20.14 o 6 2 1 12.91 16.37 2.71 o 8 2 1 0.37 -1.32 2.94 o 10 2 1 1083.30 1134.96 14.20 o 12 2 1 325.64 311.46 8.24 o 14 2 1 83.76 87.41 7.20 o 16 2 1 4.42 0.10 6.60 o 18 2 1 299.73 259.36 14.80 o 20 2 1 1.79 -2.63 12.59 o 22 2 1 31.18 23.25 18.54 o 24 2 1 9.22 -20.57 23.42 o -23 3 1 335.28 344.09 24.15 o -21 3 1 120.32 66.03 17.30 o -19 3 1 4.69 -9.36 11.85 o -17 3 1 641.84 650.71 26.62 o -15 3 1 126.80 130.56 9.75 o -13 3 1 1492.84 1591.92 20.55 o -11 3 1 186.29 183.99 6.17 o -9 3 1 313.06 315.94 8.60 o -7 3 1 1181.25 1228.65 15.40 o -5 3 1 356.50 360.95 7.50 o -3 3 1 4965.71 5245.89 43.70 o -1 3 1 349.94 358.97 6.91 o 1 3 1 252.38 274.72 5.90 o 3 3 1 1276.02 1242.51 17.18 o 5 3 1 60.43 45.99 4.71 o 7 3 1 297.09 287.21 8.30 o 9 3 1 1562.51 1678.74 20.58 o 11 3 1 112.74 128.86 7.18 o 13 3 1 1600.98 1763.09 24.62 o 15 3 1 315.62 283.34 14.89 o 17 3 1 129.95 136.15 15.94 o 19 3 1 2.36 3.71 12.88 o 21 3 1 15.34 43.45 17.45 o -20 4 1 35.66 12.90 16.43 o -18 4 1 7.38 12.75 14.24 o -16 4 1 14.94 -1.97 16.01 o -14 4 1 0.46 -1.30 9.10 o -12 4 1 587.02 587.16 17.18 o -10 4 1 367.66 366.40 16.88 o -8 4 1 2238.81 2462.42 37.59 o -6 4 1 2837.52 3084.81 42.97 o -4 4 1 864.22 936.53 19.37 o -2 4 1 25.18 17.95 5.07 o 0 4 1 22.69 28.49 5.41 o 2 4 1 241.50 277.80 10.83 o 4 4 1 368.43 359.06 13.68 o 6 4 1 10555.05 12126.00 123.44 o 8 4 1 103.50 117.68 9.91 o 10 4 1 138.45 146.12 10.53 o 12 4 1 344.88 355.41 21.20 o 14 4 1 188.16 158.05 18.00 o 16 4 1 200.63 187.38 17.93 o 18 4 1 26.87 17.09 16.41 o 20 4 1 0.66 5.60 26.07 o -17 5 1 419.11 420.18 31.31 o -15 5 1 3.90 10.68 16.24 o -13 5 1 6.44 -4.16 15.53 o -11 5 1 61.75 71.75 13.76 o -9 5 1 23.62 8.32 9.61 o -7 5 1 408.31 407.34 16.94 o -5 5 1 105.91 103.83 12.67 o -3 5 1 692.43 669.16 19.52 o -1 5 1 944.64 978.82 22.06 o 1 5 1 204.07 176.09 14.05 o 3 5 1 21.71 5.15 8.69 o 5 5 1 853.09 971.30 23.26 o 7 5 1 7.44 -9.52 9.52 o 9 5 1 57.15 31.25 10.65 o 11 5 1 13.68 9.93 12.14 o 13 5 1 191.78 194.34 19.70 o 15 5 1 286.11 365.46 28.62 o -10 6 1 40.10 14.05 18.98 o -8 6 1 51.28 25.99 16.26 o -6 6 1 80.55 34.69 14.07 o -4 6 1 34.94 7.70 14.53 o -2 6 1 17.84 -5.53 11.53 o 0 6 1 0.73 -14.21 15.25 o 2 6 1 77.73 35.48 19.88 o 4 6 1 6.65 9.01 12.61 o 6 6 1 65.99 15.99 13.87 o 8 6 1 5.10 -14.26 15.77 o 10 6 1 0.01 -4.20 18.19 o -26 0 2 123.89 111.40 30.08 o -24 0 2 15.02 8.55 19.61 o -22 0 2 3.39 -8.58 16.78 o -20 0 2 193.32 164.64 14.87 o -18 0 2 235.48 227.07 13.20 o -16 0 2 584.95 517.55 15.77 o -14 0 2 1501.78 1660.68 29.09 o -12 0 2 96.88 87.18 6.70 o -10 0 2 876.07 826.68 13.04 o -8 0 2 4290.66 4343.42 40.31 o -6 0 2 2775.96 2323.64 24.15 o 2 0 2 8141.89 7386.57 68.49 o 4 0 2 4516.61 4681.95 41.00 o 6 0 2 7747.17 7335.91 60.88 o 8 0 2 922.55 941.02 13.55 o 10 0 2 2287.97 2120.91 30.26 o 12 0 2 16622.41 17919.84 190.28 o 14 0 2 1504.05 1438.59 28.29 o 16 0 2 141.20 102.13 10.33 o 18 0 2 1714.82 1907.95 48.30 o 20 0 2 91.75 101.13 22.05 o 22 0 2 2193.82 2365.40 90.85 o 24 0 2 167.64 100.57 34.39 o -25 1 2 75.49 35.31 16.04 o -23 1 2 430.98 383.47 19.00 o -21 1 2 372.51 273.45 14.76 o -19 1 2 741.74 748.39 19.37 o -17 1 2 863.62 932.85 16.30 o -15 1 2 11.76 11.41 4.83 o -13 1 2 336.46 341.43 7.39 o -11 1 2 5595.37 6262.86 48.10 o -9 1 2 1194.12 1238.27 11.64 o -7 1 2 4520.83 4513.70 29.27 o -5 1 2 8616.12 8254.67 49.63 o -3 1 2 2176.39 1671.69 11.81 o -1 1 2 2512.77 2380.58 15.05 o 1 1 2 3292.26 3133.90 18.85 o 3 1 2 57817.00 54779.33 431.76 o 5 1 2 11768.01 11875.56 72.68 o 7 1 2 0.04 1.61 2.80 o 9 1 2 1775.27 1725.46 16.15 o 11 1 2 281.18 293.99 6.75 o 13 1 2 169.68 154.78 7.20 o 15 1 2 53.29 46.04 7.20 o 17 1 2 71.71 74.65 8.35 o 19 1 2 66.02 41.54 11.68 o 21 1 2 12.39 14.59 13.95 o 23 1 2 3.49 18.90 16.58 o -24 2 2 730.27 713.62 33.80 o -22 2 2 11.19 5.78 13.06 o -20 2 2 1395.72 1278.04 25.33 o -18 2 2 1040.84 1091.58 20.50 o -16 2 2 186.99 172.39 9.03 o -14 2 2 1174.72 1223.44 17.62 o -12 2 2 57.18 43.44 4.57 o -10 2 2 2565.35 2515.32 22.81 o -8 2 2 623.18 559.92 7.98 o -6 2 2 3564.16 3480.64 24.34 o -4 2 2 301.21 282.10 4.03 o -2 2 2 327.62 371.19 4.37 o 0 2 2 3627.01 3620.82 22.13 o 2 2 2 70.42 63.74 2.70 o 4 2 2 91.64 96.96 3.34 o 6 2 2 614.31 596.79 8.74 o 8 2 2 13.50 20.85 3.64 o 10 2 2 64.80 66.69 5.49 o 12 2 2 136.51 130.37 7.74 o 14 2 2 304.36 319.33 10.70 o 16 2 2 555.67 558.88 15.10 o 18 2 2 19.53 11.10 10.55 o 20 2 2 165.89 155.37 18.34 o 22 2 2 82.87 39.23 18.52 o -23 3 2 55.41 26.50 15.65 o -21 3 2 114.03 78.12 14.79 o -19 3 2 0.05 12.18 12.54 o -17 3 2 360.77 422.30 22.78 o -15 3 2 1008.93 1058.64 22.68 o -13 3 2 79.46 57.91 7.25 o -11 3 2 50.39 47.96 4.34 o -9 3 2 7.60 3.91 4.16 o -7 3 2 361.82 338.39 8.37 o -5 3 2 19.12 12.38 3.42 o -3 3 2 6948.19 7326.89 56.60 o -1 3 2 1368.77 1536.46 17.15 o 1 3 2 321.99 361.49 6.93 o 3 3 2 481.80 456.89 8.48 o 5 3 2 158.66 131.84 5.26 o 7 3 2 430.35 463.05 9.80 o 9 3 2 5847.21 6184.55 56.17 o 11 3 2 172.99 146.57 8.50 o 13 3 2 893.06 855.05 18.47 o 15 3 2 88.82 85.54 11.26 o 17 3 2 0.01 8.51 14.31 o 19 3 2 27.82 7.44 15.73 o 21 3 2 33.38 21.33 18.22 o -20 4 2 41.98 0.40 14.99 o -18 4 2 79.98 54.63 13.44 o -16 4 2 58.83 30.91 10.87 o -14 4 2 8.38 12.35 9.40 o -12 4 2 133.07 155.24 11.47 o -10 4 2 183.41 188.72 10.01 o -8 4 2 104.50 109.36 11.37 o -6 4 2 15.75 34.03 17.81 o -4 4 2 248.63 270.21 15.19 o -2 4 2 0.71 7.20 5.38 o 0 4 2 570.71 543.75 12.38 o 2 4 2 400.17 382.36 15.36 o 4 4 2 1017.43 1057.98 19.00 o 6 4 2 279.67 291.42 16.01 o 8 4 2 2118.05 2431.25 35.35 o 10 4 2 0.66 1.65 8.58 o 12 4 2 5.85 -4.39 10.03 o 14 4 2 79.64 50.52 13.92 o 16 4 2 780.39 899.91 34.27 o 18 4 2 1268.59 1550.08 42.07 o -17 5 2 67.42 39.40 20.45 o -15 5 2 63.27 35.40 15.17 o -13 5 2 30.32 31.10 14.21 o -11 5 2 204.84 191.54 13.75 o -9 5 2 24.65 12.50 10.05 o -7 5 2 1620.00 1772.79 44.81 o -5 5 2 1916.54 2264.17 42.25 o -3 5 2 7.92 3.38 8.49 o -1 5 2 53.78 34.96 8.28 o 1 5 2 53.49 25.78 8.77 o 3 5 2 16.15 13.10 8.55 o 5 5 2 129.39 129.14 13.03 o 7 5 2 53.01 30.42 10.78 o 9 5 2 531.40 520.39 19.79 o 11 5 2 3.12 -6.96 12.66 o 13 5 2 0.08 9.73 17.00 o 15 5 2 28.82 7.84 17.65 o -10 6 2 47.03 16.09 16.78 o -8 6 2 3.74 -12.02 15.09 o -6 6 2 76.45 25.27 20.60 o -4 6 2 442.06 460.53 32.03 o -2 6 2 386.54 403.07 33.16 o 0 6 2 185.13 83.73 23.33 o 2 6 2 75.72 63.16 20.18 o 4 6 2 86.09 74.78 18.91 o 6 6 2 327.02 229.09 25.39 o 8 6 2 242.81 249.91 24.09 o -27 1 3 33.04 -15.09 22.11 o -25 1 3 54.44 21.93 14.37 o -23 1 3 360.11 311.94 16.21 o -21 1 3 16.72 15.24 10.19 o -19 1 3 354.78 332.75 11.81 o -17 1 3 57.40 54.81 7.07 o -15 1 3 510.80 518.54 12.22 o -13 1 3 126.69 136.09 6.38 o -11 1 3 6.68 46.29 5.39 o -9 1 3 1547.64 1509.95 14.43 o -7 1 3 245.56 231.00 3.90 o -5 1 3 5351.43 5397.26 32.68 o -3 1 3 3199.12 3355.47 21.78 o -1 1 3 12045.40 11660.80 62.43 o 1 1 3 47899.52 44090.45 253.26 o 3 1 3 33564.55 33043.68 192.47 o 5 1 3 2115.83 2103.66 17.05 o 7 1 3 2085.05 2070.16 17.86 o 9 1 3 2192.98 2185.64 20.68 o 11 1 3 158.24 172.96 5.94 o 13 1 3 185.77 192.72 10.11 o 15 1 3 1396.03 1476.58 24.53 o 17 1 3 16.99 10.51 9.34 o 19 1 3 7.32 20.47 11.89 o 21 1 3 4.93 4.83 13.81 o 23 1 3 2.55 3.65 18.43 o -26 2 3 74.50 29.29 30.36 o -24 2 3 1986.29 2389.28 51.83 o -22 2 3 297.98 254.91 17.25 o -20 2 3 1.94 20.38 8.34 o -18 2 3 1668.59 1692.11 28.36 o -16 2 3 24.69 18.92 6.84 o -14 2 3 23.37 13.47 7.65 o -12 2 3 814.21 848.48 12.07 o -10 2 3 6552.88 7279.36 56.94 o -8 2 3 1999.87 2116.31 18.95 o -6 2 3 2723.15 2695.47 19.33 o -4 2 3 125.65 97.79 2.65 o -2 2 3 6769.20 6569.22 39.71 o 0 2 3 2792.45 2938.15 18.66 o 2 2 3 61.60 49.18 2.60 o 4 2 3 37.65 72.23 3.26 o 6 2 3 3002.08 2853.77 24.47 o 8 2 3 8.71 -1.27 4.34 o 10 2 3 187.70 168.75 8.24 o 12 2 3 915.50 951.70 19.12 o 14 2 3 104.50 107.45 9.28 o 16 2 3 59.02 76.64 9.20 o 18 2 3 78.69 44.13 14.57 o 20 2 3 11.90 14.26 15.11 o 22 2 3 28.60 50.30 22.26 o -23 3 3 468.64 481.02 22.73 o -21 3 3 1.65 -4.85 12.44 o -19 3 3 118.39 69.48 15.06 o -17 3 3 0.22 12.93 8.82 o -15 3 3 518.82 505.62 16.46 o -13 3 3 3.76 -3.64 6.01 o -11 3 3 14.76 15.90 5.08 o -9 3 3 189.93 185.04 7.30 o -7 3 3 28.71 26.84 3.98 o -5 3 3 445.64 445.35 8.57 o -3 3 3 15.77 116.34 24.20 o -1 3 3 768.27 873.88 12.31 o 1 3 3 134.30 108.26 4.50 o 3 3 3 237.03 206.29 5.81 o 5 3 3 220.68 225.73 7.71 o 7 3 3 99.64 88.32 5.93 o 9 3 3 6477.40 6938.45 65.23 o 11 3 3 401.48 384.03 12.73 o 13 3 3 410.37 415.17 14.71 o 15 3 3 1062.81 1205.98 31.65 o 17 3 3 94.39 121.04 16.79 o 19 3 3 119.60 134.93 18.87 o 21 3 3 2.51 -10.62 20.21 o -22 4 3 25.50 36.47 19.81 o -20 4 3 7.46 7.33 14.03 o -18 4 3 11.70 2.42 11.79 o -16 4 3 82.83 101.26 13.19 o -14 4 3 105.42 83.08 10.34 o -12 4 3 34.83 45.70 8.26 o -10 4 3 154.54 180.36 12.79 o -8 4 3 145.97 145.97 10.01 o -6 4 3 12.24 1.81 5.96 o -4 4 3 284.83 266.89 8.96 o -2 4 3 120.18 119.71 7.29 o 0 4 3 442.26 456.95 11.70 o 2 4 3 22.78 26.12 6.68 o 4 4 3 732.05 794.61 15.84 o 6 4 3 176.34 165.41 10.17 o 8 4 3 829.42 896.22 19.89 o 10 4 3 255.91 237.76 12.65 o 12 4 3 100.43 86.75 12.86 o 14 4 3 225.80 220.90 18.36 o 16 4 3 10.85 11.26 16.54 o 18 4 3 136.10 144.70 20.85 o -17 5 3 83.41 22.63 24.61 o -15 5 3 0.64 5.00 14.85 o -13 5 3 387.54 390.41 26.18 o -11 5 3 273.28 311.44 15.53 o -9 5 3 629.75 709.60 21.48 o -7 5 3 211.35 218.78 12.97 o -5 5 3 4769.55 5745.62 96.44 o -3 5 3 481.92 516.73 16.82 o -1 5 3 71.93 76.34 9.45 o 1 5 3 82.17 51.73 9.27 o 3 5 3 81.80 60.69 10.91 o 5 5 3 74.89 62.03 9.67 o 7 5 3 26.06 17.21 10.66 o 9 5 3 50.22 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