#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/47/2014725.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_2014725_Fobs loop_ _publ_author_name 'Bortoluzzi, Adailton J.' 'Joussef, Antonio C.' 'Silva, Luiz E.' 'Rebelo, Ricardo A.' _publ_section_title ; 4,5,6,8,9-Pentachloropyrimido[1,2-a][1,8]naphthyridin-10-one ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o1 _journal_page_last o3 _journal_volume 61 _journal_year 2005 _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 107.260 _cell_angle_gamma 90.000 _cell_length_a 16.4530 _cell_length_b 7.1730 _cell_length_c 22.3680 _exptl_crystal_F_000 1456.00 _reflns_d_resolution_high 0.8381 _[local]_cod_data_source_file sk1788Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title 4,5,6,8,9-Pentachloro-10-oxo-pyrimido-[1,2a]-1,8-naphthyridine _shelx_refln_list_code 4 _shelx_f_calc_maximum 393.89 _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 0 559.03 499.89 7.03 o 2 0 0 3552.26 3834.32 76.04 o 3 0 0 0.40 23.78 2.46 o 4 0 0 4123.19 3767.00 37.49 o 5 0 0 21.30 25.08 7.50 o 6 0 0 1936.68 2142.15 64.04 o 7 0 0 6501.72 6431.45 103.00 o 8 0 0 161.16 150.61 7.10 o 9 0 0 1265.75 1276.09 25.10 o 10 0 0 83.13 86.83 7.77 o 11 0 0 26065.94 26153.46 358.11 o 12 0 0 43860.47 42946.45 568.63 o 13 0 0 15929.39 15964.24 221.37 o 14 0 0 10318.23 10056.13 174.57 o 15 0 0 563.86 526.44 19.05 o 16 0 0 347.68 329.91 14.58 o 17 0 0 3458.45 3409.22 61.85 o 18 0 0 447.21 367.59 17.14 o 1 1 0 2199.66 1611.06 772.44 o 2 1 0 10616.14 9830.77 1637.06 o 3 1 0 8946.72 9270.26 360.87 o 4 1 0 5465.00 5117.76 46.54 o 5 1 0 16.81 37.16 8.66 o 6 1 0 2291.74 2455.49 106.06 o 7 1 0 490.99 473.63 21.62 o 8 1 0 1439.41 1450.84 66.72 o 9 1 0 650.76 671.55 13.87 o 10 1 0 2527.03 2543.43 57.88 o 11 1 0 8060.06 7992.17 264.30 o 12 1 0 860.99 881.47 37.52 o 13 1 0 2529.04 2539.93 135.24 o 14 1 0 4611.45 4550.31 201.78 o 15 1 0 37.83 45.05 31.23 o 16 1 0 809.16 829.08 63.32 o 17 1 0 92.34 107.86 12.21 o 18 1 0 364.99 395.37 19.38 o 0 2 0 100400.34 102561.28 1109.36 o 1 2 0 1385.94 537.96 820.76 o 2 2 0 659.00 338.28 320.78 o 3 2 0 462.15 308.86 236.76 o 4 2 0 5345.15 3786.74 1787.49 o 5 2 0 26597.85 20420.45 7236.73 o 6 2 0 4665.74 4111.33 738.82 o 7 2 0 7735.73 7698.04 614.79 o 8 2 0 5814.65 5849.45 312.54 o 9 2 0 9680.23 9496.72 490.74 o 10 2 0 25.48 32.47 7.04 o 11 2 0 11.69 17.84 16.26 o 12 2 0 7726.47 7821.74 395.38 o 13 2 0 1028.64 1037.26 31.50 o 14 2 0 21.22 17.50 13.44 o 15 2 0 755.87 768.53 38.40 o 16 2 0 4103.37 4146.56 141.82 o 17 2 0 163.51 181.67 13.44 o 18 2 0 1641.90 1576.08 46.79 o 1 3 0 1762.08 1793.54 378.58 o 2 3 0 2060.78 1868.21 765.20 o 3 3 0 2186.53 1809.20 550.08 o 4 3 0 1894.65 1407.28 498.72 o 5 3 0 210.96 225.59 39.99 o 6 3 0 535.24 510.97 38.48 o 7 3 0 359.06 334.09 9.62 o 8 3 0 444.00 503.37 11.41 o 9 3 0 87.30 96.84 8.35 o 10 3 0 4843.61 5000.82 117.50 o 11 3 0 155.56 156.56 10.12 o 12 3 0 688.93 726.24 15.77 o 13 3 0 1.36 -0.58 20.34 o 14 3 0 631.45 686.75 22.94 o 15 3 0 185.64 214.73 14.26 o 16 3 0 1571.40 1675.17 87.77 o 17 3 0 179.87 181.71 20.37 o 0 4 0 977.05 1150.38 34.69 o 1 4 0 1821.82 1943.91 263.19 o 2 4 0 4095.96 4181.88 1235.49 o 3 4 0 50.15 75.79 19.91 o 4 4 0 3232.30 2781.93 789.84 o 5 4 0 76.50 73.60 17.97 o 6 4 0 42.66 55.48 16.51 o 7 4 0 322.56 372.83 20.37 o 8 4 0 294.10 339.35 14.22 o 9 4 0 287.46 327.01 11.72 o 10 4 0 1030.90 1052.02 43.04 o 11 4 0 1604.27 1650.09 86.93 o 12 4 0 192.20 205.43 12.22 o 13 4 0 276.63 292.13 39.91 o 14 4 0 49.40 44.52 30.05 o 15 4 0 2425.14 2581.03 55.59 o 16 4 0 345.63 379.91 17.15 o 1 5 0 188.98 242.23 17.21 o 2 5 0 1381.38 1614.73 199.29 o 3 5 0 0.43 19.42 7.97 o 4 5 0 2576.02 2674.21 417.75 o 5 5 0 2228.70 2063.54 354.20 o 6 5 0 15.10 63.41 29.97 o 7 5 0 503.36 475.79 26.82 o 8 5 0 4413.68 4706.62 125.84 o 9 5 0 3561.71 4075.78 240.27 o 10 5 0 318.33 337.54 13.49 o 11 5 0 13.06 22.38 15.58 o 12 5 0 7.77 22.84 25.97 o 13 5 0 340.71 394.14 32.12 o 14 5 0 435.05 504.02 21.31 o 15 5 0 3.34 -30.08 44.19 o 0 6 0 385.25 473.51 21.01 o 1 6 0 232.20 333.74 51.27 o 2 6 0 60.37 74.16 27.70 o 3 6 0 82.95 111.36 11.11 o 4 6 0 0.57 6.79 25.55 o 5 6 0 13.97 -2.31 23.86 o 6 6 0 58.50 65.21 28.36 o 7 6 0 32.25 20.30 14.14 o 8 6 0 508.92 464.53 45.18 o 9 6 0 245.49 212.55 13.24 o 10 6 0 35.15 43.71 11.15 o 11 6 0 7.65 -6.23 28.44 o 12 6 0 187.69 208.36 14.28 o 13 6 0 92.06 117.30 13.95 o 1 7 0 2127.87 2779.53 53.13 o 2 7 0 79.00 134.36 31.02 o 3 7 0 220.80 276.03 37.29 o 4 7 0 422.77 452.93 67.05 o 5 7 0 1333.30 1372.81 220.46 o 6 7 0 67.76 55.31 12.93 o 7 7 0 1347.56 1415.85 178.49 o 8 7 0 1.34 8.15 16.62 o 9 7 0 163.63 165.56 33.41 o 10 7 0 105.43 82.11 13.76 o 0 8 0 94.14 89.77 21.17 o 1 8 0 16.61 57.21 20.37 o 2 8 0 1954.19 2606.62 218.93 o 3 8 0 5.73 -35.95 35.95 o 4 8 0 245.86 292.32 16.57 o 5 8 0 209.00 216.91 25.04 o 6 8 0 167.44 156.69 42.73 o -18 1 1 4.77 -43.31 43.31 o -17 1 1 559.95 617.67 24.67 o -16 1 1 422.28 423.41 20.63 o -15 1 1 647.77 719.91 22.92 o -14 1 1 8.68 17.13 25.21 o -13 1 1 38.87 -10.41 30.80 o -12 1 1 261.38 256.96 15.42 o -11 1 1 941.44 1003.94 29.91 o -10 1 1 0.01 -9.56 20.51 o -9 1 1 129.59 107.87 8.78 o -8 1 1 179.57 192.90 9.79 o -7 1 1 670.23 768.65 21.33 o -6 1 1 157.75 169.63 7.65 o -5 1 1 31673.07 31514.54 175.31 o -4 1 1 8661.39 9247.28 86.70 o -3 1 1 504.90 482.29 14.41 o -2 1 1 2340.82 2500.85 37.17 o -1 1 1 1290.57 1137.64 23.77 o 0 1 1 154.48 142.09 4.82 o 1 1 1 136.45 82.27 3.92 o 2 1 1 1857.91 876.49 24.51 o 3 1 1 5630.27 4464.98 57.72 o 4 1 1 4954.00 4316.28 62.93 o 5 1 1 25.68 32.32 5.55 o 6 1 1 3535.86 3189.75 64.64 o 7 1 1 844.65 703.59 20.51 o 8 1 1 496.08 492.12 13.17 o 9 1 1 18.83 3.57 19.81 o 10 1 1 2001.50 1828.22 46.22 o 11 1 1 53.87 -4.47 28.71 o 12 1 1 1006.56 869.57 26.84 o 13 1 1 368.55 312.47 17.44 o 14 1 1 3367.57 2754.31 68.13 o 15 1 1 357.77 295.92 18.22 o 16 1 1 403.03 353.17 18.88 o 17 1 1 67.26 86.74 15.89 o 18 1 1 690.82 505.91 24.43 o -18 2 1 745.06 794.72 28.94 o -17 2 1 168.50 210.34 20.24 o -16 2 1 1964.30 2048.54 54.58 o -15 2 1 29.49 -13.01 33.17 o -14 2 1 2641.68 2755.63 70.54 o -13 2 1 28.82 8.66 13.71 o -12 2 1 5546.82 5873.44 129.24 o -11 2 1 1232.91 1243.10 35.54 o -10 2 1 338.22 409.38 14.72 o -9 2 1 140.23 158.10 10.57 o -8 2 1 363.85 405.61 13.17 o -7 2 1 434.74 543.20 15.38 o -6 2 1 59.32 84.91 8.35 o -5 2 1 6240.23 6615.61 91.17 o -4 2 1 14477.07 15421.66 129.39 o -3 2 1 2100.41 2322.78 49.29 o -2 2 1 29613.27 30485.51 163.15 o 0 2 1 53929.18 50565.83 783.38 o 1 2 1 216.98 235.48 7.73 o 2 2 1 646.57 624.00 19.15 o 3 2 1 3103.93 3284.30 59.59 o 4 2 1 1373.38 1224.38 28.32 o 5 2 1 1801.70 2052.00 54.69 o 6 2 1 5246.80 5493.78 90.39 o 7 2 1 953.30 996.32 31.35 o 8 2 1 166.22 180.70 10.53 o 9 2 1 71.38 100.80 9.21 o 10 2 1 728.14 743.87 23.50 o 11 2 1 31855.04 31266.40 281.31 o 12 2 1 734.87 727.05 22.88 o 13 2 1 3287.95 3352.90 74.23 o 14 2 1 26.99 -27.89 38.34 o 15 2 1 460.41 474.14 21.17 o 16 2 1 225.70 271.06 19.19 o 17 2 1 32.19 -3.96 42.03 o -17 3 1 1037.33 1136.63 35.43 o -16 3 1 269.53 298.02 20.86 o -15 3 1 109.47 108.84 16.78 o -14 3 1 8165.47 8099.47 172.28 o -13 3 1 499.40 522.15 21.40 o -12 3 1 63.05 89.81 12.94 o -11 3 1 128.99 142.25 14.33 o -10 3 1 2868.27 2907.04 62.97 o -9 3 1 113.58 108.38 11.69 o -8 3 1 175.25 176.35 12.08 o -7 3 1 4016.58 4171.63 91.32 o -6 3 1 805.18 658.14 19.85 o -5 3 1 10641.55 11170.71 134.01 o -4 3 1 6881.61 6884.14 101.66 o -3 3 1 13310.67 14382.76 140.93 o -2 3 1 1879.49 2379.81 58.97 o -1 3 1 5637.14 6669.10 93.19 o 0 3 1 225.61 243.24 9.67 o 1 3 1 233.63 192.36 9.24 o 2 3 1 2198.53 1821.65 53.14 o 3 3 1 101.95 64.25 8.39 o 4 3 1 458.93 477.17 15.93 o 5 3 1 1.08 3.15 16.39 o 6 3 1 86.03 64.64 9.32 o 7 3 1 13254.18 13049.30 160.58 o 8 3 1 2088.34 2141.07 50.26 o 9 3 1 1098.84 1095.41 33.52 o 10 3 1 5305.80 5365.05 117.62 o 11 3 1 4215.91 4292.08 111.99 o 12 3 1 682.25 699.24 22.84 o 13 3 1 2727.73 2775.36 69.96 o 14 3 1 391.13 419.44 20.78 o 15 3 1 14.86 14.33 35.85 o 16 3 1 410.00 435.87 22.37 o 17 3 1 660.04 668.55 27.85 o -16 4 1 1176.69 1335.12 42.92 o -15 4 1 478.47 516.71 24.90 o -14 4 1 756.48 736.06 26.14 o -13 4 1 3270.25 3246.31 81.81 o -12 4 1 231.01 270.01 18.02 o -11 4 1 10.81 24.16 12.12 o -10 4 1 4599.48 4664.91 118.55 o -9 4 1 1611.88 1705.04 52.17 o -8 4 1 1114.62 1204.68 34.96 o -7 4 1 316.18 338.65 15.30 o -6 4 1 1314.62 1409.67 42.15 o -5 4 1 7663.48 7757.64 127.88 o -4 4 1 5490.01 6465.01 113.70 o -3 4 1 48.61 59.24 10.18 o -2 4 1 3253.00 3826.88 84.49 o -1 4 1 3708.11 4823.09 93.58 o 0 4 1 161.12 193.83 12.16 o 1 4 1 1037.03 954.64 27.07 o 2 4 1 1173.53 990.73 32.67 o 3 4 1 1096.38 1075.60 35.54 o 4 4 1 7729.86 7328.44 120.26 o 5 4 1 319.13 355.35 14.26 o 6 4 1 10613.68 10482.07 152.89 o 7 4 1 61.87 57.10 11.46 o 8 4 1 403.90 449.00 17.25 o 9 4 1 2196.87 2338.94 58.89 o 10 4 1 152.69 159.34 14.72 o 11 4 1 204.67 220.40 16.08 o 12 4 1 363.83 381.38 20.43 o 13 4 1 390.85 429.85 21.64 o 14 4 1 227.69 253.07 19.46 o 15 4 1 1743.37 1928.05 57.41 o 16 4 1 411.56 490.92 25.83 o -15 5 1 242.83 278.09 22.02 o -14 5 1 1619.39 1604.55 53.99 o -13 5 1 1.70 7.34 35.19 o -12 5 1 445.33 452.19 22.14 o -11 5 1 638.05 724.45 24.47 o -10 5 1 32.10 47.82 13.63 o -9 5 1 764.06 864.95 25.09 o -8 5 1 492.78 497.13 20.39 o -7 5 1 15.24 -10.33 33.06 o -6 5 1 277.83 241.34 16.04 o -5 5 1 20.41 7.07 31.85 o -4 5 1 3205.27 3838.50 101.97 o -3 5 1 716.66 751.14 22.61 o -2 5 1 721.84 916.07 26.30 o -1 5 1 17.79 29.06 12.62 o 0 5 1 5458.19 6306.64 119.87 o 1 5 1 87.32 -2.14 30.84 o 2 5 1 1237.36 903.72 26.30 o 3 5 1 438.80 321.90 15.50 o 4 5 1 1058.10 738.01 20.39 o 5 5 1 103.57 122.13 13.09 o 6 5 1 3271.92 2439.01 60.56 o 7 5 1 868.36 719.32 22.84 o 8 5 1 5212.85 4954.69 125.12 o 9 5 1 1026.96 981.95 26.49 o 10 5 1 10.93 15.65 14.76 o 11 5 1 3015.03 2963.06 76.06 o 12 5 1 2069.45 2196.00 69.57 o 13 5 1 8.01 -37.64 38.38 o 14 5 1 6.52 4.00 43.00 o -13 6 1 611.20 743.21 29.37 o -12 6 1 640.69 683.08 27.85 o -11 6 1 591.46 677.06 26.10 o -10 6 1 247.55 277.47 19.42 o -9 6 1 340.49 360.75 21.56 o -8 6 1 64.96 70.19 15.07 o -7 6 1 565.24 601.62 23.62 o -6 6 1 263.31 320.51 20.28 o -5 6 1 2044.36 2275.24 64.29 o -4 6 1 457.28 546.31 22.65 o -3 6 1 623.70 872.18 25.21 o -2 6 1 3895.04 5378.84 127.60 o -1 6 1 871.22 1158.50 34.49 o 0 6 1 1210.90 1537.78 42.73 o 1 6 1 1784.82 1817.34 56.40 o 2 6 1 383.61 298.75 19.42 o 3 6 1 141.98 95.56 15.69 o 4 6 1 1734.75 1206.12 33.60 o 5 6 1 1044.19 684.79 23.77 o 6 6 1 70.18 80.21 14.26 o 7 6 1 90.87 25.05 36.24 o 8 6 1 106.40 98.74 17.13 o 9 6 1 1165.36 1026.70 29.09 o 10 6 1 479.12 504.43 23.66 o 11 6 1 270.13 314.72 21.33 o 12 6 1 1.97 -12.04 41.06 o 13 6 1 218.92 304.07 22.53 o -10 7 1 10.51 -40.94 48.44 o -9 7 1 139.27 136.15 20.59 o -8 7 1 160.56 163.15 19.42 o -7 7 1 1148.61 1240.46 36.75 o -6 7 1 2.03 -28.28 40.32 o -5 7 1 825.90 989.25 29.75 o -4 7 1 167.86 213.41 19.03 o -3 7 1 705.57 885.07 28.63 o -2 7 1 560.29 715.75 26.14 o -1 7 1 107.81 132.62 19.46 o 0 7 1 53.96 49.53 18.65 o 1 7 1 400.22 475.46 23.66 o 2 7 1 13.84 4.35 16.00 o 3 7 1 131.90 107.41 17.75 o 4 7 1 0.65 10.72 15.42 o 5 7 1 119.23 109.46 17.56 o 6 7 1 5.25 -45.10 45.10 o 7 7 1 449.72 351.35 23.77 o 8 7 1 851.25 709.07 28.28 o 9 7 1 340.42 298.68 21.71 o 10 7 1 239.75 184.55 21.60 o -6 8 1 33.03 41.10 19.89 o -5 8 1 239.42 336.24 25.91 o -4 8 1 966.78 1336.48 45.80 o -3 8 1 278.43 371.86 26.30 o -2 8 1 170.82 255.95 24.98 o -1 8 1 664.26 981.48 33.76 o 0 8 1 420.57 632.93 28.20 o 1 8 1 104.89 160.19 21.79 o 2 8 1 8.04 37.91 20.24 o 3 8 1 12.72 37.06 18.92 o 4 8 1 58.66 74.00 19.38 o 5 8 1 92.61 94.74 20.67 o 6 8 1 750.18 616.70 28.16 o -19 0 2 2669.66 2809.62 86.08 o -18 0 2 912.60 942.29 29.56 o -17 0 2 666.12 645.98 24.90 o -16 0 2 126.59 137.82 14.88 o -15 0 2 1070.02 1143.47 37.99 o -14 0 2 833.69 881.81 28.12 o -13 0 2 800.41 796.08 27.07 o -12 0 2 9723.35 10043.36 157.51 o -11 0 2 5054.73 5126.31 107.83 o -10 0 2 35.11 24.67 7.92 o -9 0 2 14703.47 16021.88 164.08 o -8 0 2 671.28 641.98 19.77 o -7 0 2 1213.24 1240.77 29.41 o -6 0 2 46477.39 51681.64 901.66 o -5 0 2 2138.32 2032.34 42.88 o -4 0 2 740.02 714.93 17.05 o -3 0 2 4397.40 4832.37 50.58 o -2 0 2 298.19 276.22 8.62 o -1 0 2 6554.78 7175.36 44.05 o 0 0 2 3234.94 3512.94 30.65 o 1 0 2 3790.84 3594.20 36.24 o 2 0 2 1368.61 1395.33 27.58 o 3 0 2 19709.23 19540.96 114.79 o 4 0 2 1141.66 1156.44 32.71 o 5 0 2 14674.63 14352.11 122.94 o 6 0 2 51019.21 47178.63 240.91 o 7 0 2 687.44 684.48 20.63 o 8 0 2 2534.37 2406.69 64.44 o 9 0 2 4758.26 4505.34 93.50 o 10 0 2 23614.08 22562.01 218.46 o 11 0 2 432.32 381.88 15.77 o 12 0 2 3989.52 3999.82 105.11 o 13 0 2 39.71 28.24 11.61 o 14 0 2 256.16 237.69 16.51 o 15 0 2 4672.09 4619.66 131.76 o 16 0 2 135.09 143.03 18.53 o 17 0 2 9917.61 9925.59 208.05 o 18 0 2 1933.88 1923.04 59.24 o -18 1 2 114.87 126.32 18.10 o -17 1 2 1593.08 1691.52 52.63 o -16 1 2 1.04 24.01 12.62 o -15 1 2 208.52 207.08 15.81 o -14 1 2 666.65 692.36 22.06 o -13 1 2 474.60 541.57 19.27 o -12 1 2 1701.03 1727.30 50.19 o -11 1 2 12606.10 12713.22 168.43 o -10 1 2 1610.34 1677.15 42.26 o -9 1 2 5187.42 5556.82 99.95 o -8 1 2 96.08 98.63 8.93 o -7 1 2 1796.26 2008.61 53.61 o -6 1 2 36252.71 35802.01 202.19 o -5 1 2 18821.54 18706.96 134.32 o -4 1 2 1117.36 1109.13 31.35 o -3 1 2 5286.43 5432.48 60.56 o -2 1 2 6.03 7.54 3.65 o -1 1 2 1199.05 1209.50 25.21 o 0 1 2 1283.79 1349.85 26.80 o 1 1 2 28481.17 29316.37 484.00 o 2 1 2 1420.55 1494.46 32.75 o 3 1 2 7696.52 8141.15 80.37 o 4 1 2 488.03 503.70 14.26 o 5 1 2 55.02 62.31 5.98 o 6 1 2 26334.77 25390.86 182.26 o 7 1 2 11306.38 11340.30 131.33 o 8 1 2 73.70 86.04 8.62 o 9 1 2 249.06 248.18 11.54 o 10 1 2 710.29 676.98 19.62 o 11 1 2 641.06 629.05 20.32 o 12 1 2 412.49 371.12 17.83 o 13 1 2 1878.59 1781.21 56.71 o 14 1 2 4564.75 4343.90 122.63 o 15 1 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