#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/25/2012500.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_2012500_Fobs loop_ _publ_author_name 'Low, John Nicolson' 'Cobo, Justo' 'Insuasty, Braulio' 'Nogueras, Manuel' 'Salcedo, Angela' 'S\'anchez, Adolfo' _publ_section_title ; 2-(4-Bromophenyl)-1,2-dihydropyrimido[1,2-a]benzimidazol-4(3H)-one and 4-(4-methylphenyl)-3,4-dihydropyrimido[1,2-a]benzimidazol-2(1H)-one form hydrogen-bonded base-paired dimers ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o125 _journal_page_last o128 _journal_volume 58 _journal_year 2002 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 111.280 _cell_angle_gamma 90.000 _cell_length_a 6.8807 _cell_length_b 16.2254 _cell_length_c 13.3379 _exptl_crystal_F_000 688.00 _reflns_d_resolution_high 0.7707 _[local]_cod_data_source_file gg1087IVasup2.hkl _[local]_cod_data_source_block IVa #BEGIN Tags that were not found in dictionaries: _shelx_title ' 375 - SHELXL' _shelx_refln_list_code 4 _shelx_f_calc_maximum 172.42 _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+1/2' '-x, -y, -z' 'x, -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 1 0 0 1337.05 1198.86 53.53 o 2 0 0 1522.22 1262.44 42.16 o 3 0 0 8659.60 8511.25 243.90 o 4 0 0 223.23 261.95 31.19 o 5 0 0 2284.82 2430.14 359.92 o 6 0 0 1325.74 1624.25 384.25 o 7 0 0 664.11 831.38 123.10 o 1 1 0 23.49 33.91 3.47 o 2 1 0 365.29 319.48 17.54 o 3 1 0 176.92 179.56 9.41 o 4 1 0 568.07 554.95 17.95 o 5 1 0 128.79 130.34 18.75 o 6 1 0 448.56 524.77 48.88 o 7 1 0 152.62 162.58 14.34 o 1 2 0 12197.20 10708.59 384.34 o 2 2 0 3248.75 2669.59 77.23 o 3 2 0 1173.03 1153.30 32.33 o 4 2 0 124.36 128.65 14.58 o 5 2 0 3864.15 4433.03 477.23 o 6 2 0 283.73 286.43 32.68 o 7 2 0 19.16 29.91 11.97 o 1 3 0 29726.95 31114.04 1769.85 o 2 3 0 5165.80 5111.99 135.58 o 3 3 0 472.90 440.93 88.91 o 4 3 0 2619.48 2526.82 476.20 o 5 3 0 467.18 543.06 40.50 o 6 3 0 1149.29 1462.86 156.11 o 7 3 0 335.17 434.05 54.38 o 0 4 0 803.33 927.29 34.58 o 1 4 0 7889.47 8126.83 244.39 o 2 4 0 155.77 130.38 7.41 o 3 4 0 1.76 7.98 8.65 o 4 4 0 123.42 140.83 7.67 o 5 4 0 0.66 -6.06 6.06 o 6 4 0 107.49 121.59 9.36 o 7 4 0 0.40 -9.02 39.63 o 1 5 0 20316.91 20545.83 978.80 o 2 5 0 2794.26 2925.39 187.78 o 3 5 0 3471.42 3410.78 132.07 o 4 5 0 3531.51 4651.18 485.67 o 5 5 0 390.02 430.60 42.57 o 6 5 0 1357.74 1709.01 286.95 o 7 5 0 1790.47 1779.14 189.95 o 0 6 0 7508.02 8669.85 299.15 o 1 6 0 245.26 269.24 9.98 o 2 6 0 1552.18 1592.51 87.62 o 3 6 0 478.05 494.12 16.35 o 4 6 0 374.86 397.79 62.42 o 5 6 0 661.77 696.71 99.03 o 6 6 0 38.68 55.07 22.01 o 7 6 0 0.81 -29.54 31.36 o 1 7 0 908.24 874.73 51.45 o 2 7 0 1734.60 1814.00 158.65 o 3 7 0 618.42 624.08 113.19 o 4 7 0 1387.30 1788.32 107.52 o 5 7 0 212.18 267.01 27.45 o 6 7 0 161.52 183.99 45.50 o 7 7 0 623.05 622.72 89.60 o 0 8 0 6326.20 5921.33 269.95 o 1 8 0 1924.51 2243.10 107.11 o 2 8 0 4510.42 4567.28 342.63 o 3 8 0 3718.47 4463.91 215.85 o 4 8 0 21.42 30.39 13.43 o 5 8 0 1519.96 1847.81 282.44 o 6 8 0 317.55 340.19 55.51 o 7 8 0 43.49 71.56 41.45 o 1 9 0 253.10 287.08 18.55 o 2 9 0 45.36 42.05 6.65 o 3 9 0 341.77 388.10 15.24 o 4 9 0 711.18 811.96 27.23 o 5 9 0 61.77 75.76 35.78 o 6 9 0 108.71 113.59 36.57 o 7 9 0 0.42 11.42 41.78 o 0 10 0 2500.64 2384.81 131.46 o 1 10 0 163.71 177.76 10.95 o 2 10 0 2456.23 2425.58 128.63 o 3 10 0 2111.80 2500.40 280.87 o 4 10 0 20.90 20.24 6.74 o 5 10 0 445.77 513.43 56.34 o 6 10 0 1270.50 1358.12 136.26 o 7 10 0 340.96 438.89 65.27 o 1 11 0 3814.01 4283.79 311.05 o 2 11 0 2163.73 2305.13 180.20 o 3 11 0 69.20 72.73 10.08 o 4 11 0 1158.94 1307.60 206.79 o 5 11 0 18.74 7.78 33.09 o 6 11 0 30.41 17.54 56.51 o 7 11 0 254.15 202.86 83.14 o 0 12 0 279.33 305.49 34.54 o 1 12 0 255.98 235.92 18.44 o 2 12 0 508.02 489.33 19.39 o 3 12 0 901.33 923.50 30.66 o 4 12 0 205.69 212.42 22.19 o 5 12 0 27.30 42.94 37.06 o 6 12 0 15.37 64.61 52.87 o 1 13 0 1603.08 1585.35 88.72 o 2 13 0 905.05 1049.23 49.20 o 3 13 0 108.20 113.82 12.60 o 4 13 0 695.01 740.02 45.47 o 5 13 0 294.09 254.40 52.87 o 6 13 0 512.38 507.72 80.91 o 0 14 0 4672.62 4999.09 322.57 o 1 14 0 174.16 198.96 14.82 o 2 14 0 243.06 249.55 19.45 o 3 14 0 11.85 -4.89 11.65 o 4 14 0 5.72 8.77 14.95 o 5 14 0 113.82 125.42 50.96 o 6 14 0 87.91 63.21 53.36 o 1 15 0 2064.19 2249.30 78.31 o 2 15 0 908.86 842.11 36.25 o 3 15 0 7.30 12.54 11.25 o 4 15 0 623.02 603.67 38.85 o 5 15 0 15.19 115.74 53.03 o 0 16 0 172.89 181.78 25.14 o 1 16 0 806.49 768.04 38.81 o 2 16 0 236.37 210.82 21.68 o 3 16 0 631.02 575.84 45.03 o 4 16 0 100.70 96.21 22.59 o 5 16 0 728.91 845.76 119.96 o 1 17 0 54.02 36.75 17.01 o 2 17 0 18.15 13.36 16.40 o 3 17 0 59.90 11.94 17.20 o 4 17 0 11.04 37.19 28.50 o 0 18 0 1439.35 1406.27 95.37 o 1 18 0 268.33 202.93 25.20 o 2 18 0 177.11 136.12 32.74 o 3 18 0 375.50 312.97 38.33 o 4 18 0 1.20 -15.69 24.66 o 1 19 0 708.50 537.62 94.27 o 2 19 0 108.29 95.78 40.91 o 3 19 0 58.11 14.11 21.47 o 0 20 0 168.14 160.83 49.64 o 1 20 0 121.54 87.94 31.92 o 2 20 0 237.79 122.15 38.65 o -7 1 1 245.51 262.57 25.82 o -6 1 1 2203.61 2679.33 275.98 o -5 1 1 89.55 70.25 7.40 o -4 1 1 1566.91 1464.76 39.49 o -3 1 1 6065.74 5411.33 110.77 o -2 1 1 651.89 567.29 15.00 o -1 1 1 6764.59 5899.49 150.29 o 1 1 1 2540.35 2700.02 287.78 o 2 1 1 23303.00 25783.88 3674.77 o 3 1 1 2123.93 2291.36 155.62 o 4 1 1 3251.45 3573.16 346.51 o 5 1 1 1715.88 1736.12 134.63 o 6 1 1 108.84 80.15 22.25 o 7 1 1 643.14 760.12 64.29 o -7 2 1 1213.38 1626.85 161.83 o -6 2 1 868.92 843.62 38.67 o -5 2 1 770.81 812.96 29.89 o -4 2 1 2045.43 1951.77 43.75 o -3 2 1 3348.69 3247.54 69.91 o -2 2 1 3010.86 2528.91 58.78 o -1 2 1 1011.03 982.04 23.92 o 0 2 1 445.94 463.85 13.06 o 1 2 1 4961.96 5460.02 331.50 o 2 2 1 586.00 613.06 65.37 o 3 2 1 5511.28 5744.19 458.01 o 4 2 1 614.77 679.05 92.74 o 5 2 1 302.55 353.44 55.40 o 6 2 1 369.49 436.71 78.42 o 7 2 1 317.23 304.65 39.98 o -7 3 1 29.74 36.37 20.38 o -6 3 1 1104.22 1156.44 87.23 o -5 3 1 165.09 142.41 13.00 o -4 3 1 644.52 564.39 17.28 o -3 3 1 29.61 31.52 6.33 o -2 3 1 315.79 352.78 16.83 o -1 3 1 2538.34 2515.57 64.36 o 0 3 1 5580.84 5370.98 192.66 o 1 3 1 7196.37 8134.72 358.89 o 2 3 1 2789.58 3374.29 508.30 o 3 3 1 2.37 3.95 2.72 o 4 3 1 34.43 31.96 4.31 o 5 3 1 814.68 841.29 76.75 o 6 3 1 1.47 -7.19 11.58 o 7 3 1 24.42 8.77 24.65 o -7 4 1 337.82 405.27 73.05 o -6 4 1 12.91 23.80 9.62 o -5 4 1 4614.28 5039.53 397.61 o -4 4 1 1269.48 1107.08 203.14 o -3 4 1 1346.03 1306.37 32.45 o -2 4 1 15847.63 14925.25 348.01 o -1 4 1 1644.02 1641.78 57.95 o 0 4 1 433.27 394.59 15.93 o 1 4 1 7831.73 8516.52 399.51 o 2 4 1 251.84 315.61 21.06 o 3 4 1 9830.84 10075.84 414.57 o 4 4 1 2728.67 2740.23 118.64 o 5 4 1 869.03 1133.11 182.05 o 6 4 1 1581.68 2037.82 309.33 o 7 4 1 59.32 66.19 34.00 o -7 5 1 257.05 233.06 27.06 o -6 5 1 243.09 234.68 37.33 o -5 5 1 985.09 1017.85 45.28 o -4 5 1 750.38 842.92 47.16 o -3 5 1 54.09 41.84 8.28 o -2 5 1 31.42 28.37 4.57 o -1 5 1 87.19 69.91 5.18 o 0 5 1 2078.00 2305.28 93.43 o 1 5 1 677.86 753.43 38.53 o 2 5 1 2089.82 2264.03 248.57 o 3 5 1 835.73 936.61 83.52 o 4 5 1 3.19 12.14 12.25 o 5 5 1 231.79 310.08 33.42 o 6 5 1 26.34 37.65 19.87 o 7 5 1 84.64 65.27 29.04 o -7 6 1 355.59 302.88 46.16 o -6 6 1 69.77 67.20 10.89 o -5 6 1 2033.46 2097.12 84.02 o -4 6 1 1352.70 1275.96 48.36 o -3 6 1 3287.65 3259.93 77.29 o -2 6 1 1427.31 1398.13 40.95 o -1 6 1 1414.48 1597.32 77.87 o 0 6 1 948.03 989.72 44.08 o 1 6 1 2518.19 2875.74 112.16 o 2 6 1 188.86 258.57 32.49 o 3 6 1 1976.40 2051.24 96.80 o 4 6 1 1885.80 1957.31 248.73 o 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159.26 o -5 9 1 53.94 55.34 14.22 o -4 9 1 3012.14 3429.87 196.60 o -3 9 1 3914.04 4010.96 167.29 o -2 9 1 536.60 594.74 57.74 o -1 9 1 1313.28 1278.98 77.87 o 0 9 1 6879.84 8057.13 347.61 o 1 9 1 7092.85 7779.81 301.37 o 2 9 1 2502.48 2635.95 192.52 o 3 9 1 451.16 468.17 31.06 o 4 9 1 2060.54 2470.40 230.49 o 5 9 1 1159.57 1445.43 178.00 o 6 9 1 3.04 11.58 38.72 o 7 9 1 381.82 265.90 60.81 o -7 10 1 120.86 53.44 47.74 o -6 10 1 22.50 -26.89 38.39 o -5 10 1 1031.70 1111.53 67.81 o -4 10 1 34.97 43.59 15.15 o -3 10 1 475.42 554.20 27.21 o -2 10 1 490.63 482.57 18.07 o -1 10 1 62.98 64.26 11.93 o 0 10 1 1495.66 1659.28 51.45 o 1 10 1 263.43 277.02 22.12 o 2 10 1 20.63 4.54 5.93 o 3 10 1 1583.56 1734.50 75.69 o 4 10 1 427.45 550.43 40.39 o 5 10 1 79.36 68.34 46.91 o 6 10 1 196.66 122.86 60.48 o 7 10 1 22.30 -34.50 49.89 o -7 11 1 141.76 134.52 71.15 o -6 11 1 11.17 -34.75 42.44 o -5 11 1 693.99 635.91 40.49 o -4 11 1 1536.75 1805.01 82.02 o -3 11 1 2045.92 2112.85 189.48 o -2 11 1 158.09 159.13 16.75 o -1 11 1 1253.49 1443.94 50.81 o 0 11 1 307.67 297.74 14.05 o 1 11 1 357.33 354.83 17.84 o 2 11 1 1229.85 1317.60 41.69 o 3 11 1 167.61 153.54 20.20 o 4 11 1 875.64 1022.42 61.51 o 5 11 1 391.19 374.69 60.89 o 6 11 1 113.56 115.82 47.16 o -6 12 1 34.32 34.91 62.05 o -5 12 1 1658.68 1733.33 76.41 o -4 12 1 753.56 835.88 52.64 o -3 12 1 1417.53 1498.69 127.17 o -2 12 1 2574.27 2597.30 128.03 o -1 12 1 294.04 328.88 24.16 o 0 12 1 4317.40 4456.79 131.66 o 1 12 1 4641.53 5387.16 308.21 o 2 12 1 706.18 751.81 26.45 o 3 12 1 4546.56 4543.04 186.19 o 4 12 1 284.80 295.00 31.17 o 5 12 1 147.26 133.94 45.34 o 6 12 1 299.84 264.82 83.06 o -6 13 1 8.91 1.99 68.09 o -5 13 1 67.08 66.28 22.63 o -4 13 1 10.96 7.65 10.67 o -3 13 1 224.14 219.66 16.65 o -2 13 1 923.81 986.43 81.65 o -1 13 1 864.85 847.47 31.92 o 0 13 1 90.67 74.58 11.93 o 1 13 1 103.29 92.11 15.63 o 2 13 1 378.61 424.44 18.45 o 3 13 1 419.32 433.88 53.65 o 4 13 1 499.83 497.39 27.55 o 5 13 1 70.20 130.47 57.33 o 6 13 1 23.10 -59.65 59.65 o -6 14 1 17.07 40.95 72.22 o -5 14 1 1520.61 1669.19 159.34 o -4 14 1 356.42 341.45 24.71 o -3 14 1 292.50 250.97 18.25 o -2 14 1 3278.04 3523.02 174.99 o -1 14 1 272.41 241.23 16.62 o 0 14 1 1245.98 1486.29 97.48 o 1 14 1 1845.38 2020.46 112.58 o 2 14 1 381.73 357.94 21.07 o 3 14 1 1586.35 1641.88 86.31 o 4 14 1 305.67 301.49 19.85 o 5 14 1 151.56 227.92 67.43 o -5 15 1 35.42 56.44 29.66 o -4 15 1 1569.59 1563.92 107.79 o -3 15 1 185.48 175.54 28.06 o -2 15 1 175.96 149.30 16.88 o -1 15 1 2372.06 2356.92 107.76 o 0 15 1 389.77 486.82 24.45 o 1 15 1 78.94 98.31 19.48 o 2 15 1 3115.78 3059.78 130.15 o 3 15 1 303.14 297.23 23.61 o 4 15 1 122.70 137.73 73.67 o 5 15 1 530.65 609.73 95.47 o -5 16 1 104.30 54.19 77.44 o -4 16 1 99.60 79.57 22.26 o -3 16 1 125.21 107.88 20.65 o -2 16 1 245.61 189.43 36.77 o -1 16 1 80.00 67.77 17.36 o 0 16 1 1258.19 1255.79 53.99 o 1 16 1 395.18 387.70 26.00 o 2 16 1 9.32 -8.86 15.15 o 3 16 1 405.32 365.85 32.04 o 4 16 1 38.37 13.65 42.77 o 5 16 1 16.94 -27.80 67.59 o -4 17 1 1409.68 1436.23 96.59 o -3 17 1 1304.79 1301.73 79.00 o -2 17 1 157.97 127.27 26.14 o -1 17 1 1050.57 1028.89 51.14 o 0 17 1 1386.58 1380.91 65.04 o 1 17 1 2029.39 2033.28 92.82 o 2 17 1 612.29 548.49 49.64 o 3 17 1 6.77 -23.30 23.30 o 4 17 1 949.10 941.31 95.76 o -4 18 1 4.00 11.33 58.74 o -3 18 1 25.13 27.22 45.01 o -2 18 1 251.31 223.54 67.26 o -1 18 1 51.41 46.93 17.20 o 0 18 1 11.40 -3.17 16.95 o 1 18 1 108.77 109.72 24.32 o 2 18 1 13.29 13.53 27.27 o 3 18 1 363.05 348.11 40.75 o 4 18 1 0.55 100.77 89.18 o -3 19 1 529.57 378.32 43.64 o -2 19 1 28.17 28.11 26.68 o -1 19 1 1087.30 916.51 159.05 o 0 19 1 485.95 390.88 39.55 o 1 19 1 269.91 263.96 37.21 o 2 19 1 393.61 361.53 43.12 o 3 19 1 35.06 42.33 22.89 o -2 20 1 489.74 381.84 40.74 o -1 20 1 119.37 85.65 38.27 o 0 20 1 344.66 284.59 39.88 o 1 20 1 359.80 374.20 107.96 o 2 20 1 158.85 131.21 53.86 o 0 21 1 0.55 -0.59 75.58 o -7 0 2 842.08 846.75 72.64 o -6 0 2 1252.39 1311.50 78.06 o -5 0 2 1884.28 1867.53 75.47 o -4 0 2 4073.36 3908.52 117.96 o -3 0 2 32.91 23.97 7.57 o -2 0 2 11255.87 10860.71 339.20 o -1 0 2 4568.54 4094.47 153.35 o 0 0 2 12.65 29.66 8.19 o 2 0 2 461.70 577.34 39.96 o 3 0 2 139.56 219.90 16.71 o 4 0 2 4389.37 4865.94 611.43 o 5 0 2 21.06 19.32 25.07 o 6 0 2 750.89 872.35 102.26 o -7 1 2 10.79 18.42 14.69 o -6 1 2 433.20 388.84 18.63 o -5 1 2 655.44 620.75 33.46 o -4 1 2 14.01 8.45 10.72 o -3 1 2 1796.77 1698.29 41.48 o -2 1 2 6.20 3.62 3.60 o -1 1 2 10.13 10.77 2.97 o 0 1 2 1968.20 1747.44 45.10 o 1 1 2 11092.07 10413.99 565.23 o 2 1 2 2523.58 2801.90 65.45 o 3 1 2 365.13 338.85 51.09 o 4 1 2 330.08 337.79 14.84 o 5 1 2 363.18 393.65 98.24 o 6 1 2 76.67 68.65 12.72 o 7 1 2 175.59 149.12 19.17 o -7 2 2 769.93 867.90 56.67 o -6 2 2 264.09 270.40 15.43 o -5 2 2 158.80 130.67 23.74 o -4 2 2 7659.23 7592.36 167.97 o -3 2 2 65.02 52.31 6.78 o -2 2 2 1830.06 1693.88 38.55 o -1 2 2 190.68 212.18 7.32 o 0 2 2 12980.77 11014.14 289.68 o 1 2 2 49.21 55.24 3.34 o 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