#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/33/2223307.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_2223307_Fobs loop_ _publ_author_name 'Koch, Pierre' 'Schollmeyer, Dieter' 'Laufer, Stefan' _publ_section_title ; 3-(4-Fluorophenyl)-2-(4-pyridyl)pyrido[2,3-b]pyrazine ; _journal_coeditor_code BT5066 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2546 _journal_volume 65 _journal_year 2009 _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 90.994 _cell_angle_gamma 90.000 _cell_length_a 9.7163 _cell_length_b 13.7937 _cell_length_c 10.8164 _exptl_crystal_F_000 624.00 _reflns_d_resolution_high 0.8205 _[local]_cod_data_source_file bt5066Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' pk03166a in P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 179.89 _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 1587.70 1652.38 45.12 o 2 0 0 14511.35 17585.86 131.57 o 3 0 0 670.86 703.84 8.31 o 4 0 0 1166.24 1220.04 17.10 o 5 0 0 51.18 55.96 1.32 o 6 0 0 216.33 207.29 8.06 o 7 0 0 54.60 49.49 1.39 o 8 0 0 14.23 15.63 0.45 o 9 0 0 69.11 68.70 3.65 o 10 0 0 111.96 107.73 5.62 o 11 0 0 37.77 39.84 2.59 o 1 1 0 2441.22 2401.96 75.87 o 2 1 0 2.64 0.86 0.16 o 3 1 0 162.54 177.16 2.42 o 4 1 0 50.60 53.71 0.67 o 5 1 0 75.49 92.08 1.05 o 6 1 0 2.49 10.65 4.78 o 7 1 0 60.79 63.00 2.34 o 8 1 0 1582.07 1532.99 83.03 o 9 1 0 414.56 408.02 17.37 o 10 1 0 37.17 37.66 2.79 o 11 1 0 254.79 261.28 21.92 o 0 2 0 51.30 58.74 0.74 o 1 2 0 595.67 535.03 9.00 o 2 2 0 8.91 6.86 0.28 o 3 2 0 5219.84 5362.02 208.72 o 4 2 0 140.35 198.35 31.38 o 5 2 0 3.90 1.84 0.15 o 6 2 0 0.02 0.89 0.33 o 7 2 0 42.63 48.37 2.23 o 8 2 0 1494.46 1481.37 72.08 o 9 2 0 8.13 10.94 2.89 o 10 2 0 126.78 120.38 7.71 o 11 2 0 51.52 49.72 3.63 o 1 3 0 14626.12 16796.20 346.09 o 2 3 0 5295.24 5546.34 98.83 o 3 3 0 0.13 2.26 1.16 o 4 3 0 203.62 210.75 1.88 o 5 3 0 67.69 81.65 1.31 o 6 3 0 1.59 5.96 1.52 o 7 3 0 99.33 95.15 5.42 o 8 3 0 0.15 0.28 1.06 o 9 3 0 19.28 25.80 8.99 o 10 3 0 11.64 12.66 1.36 o 11 3 0 0.60 0.38 0.21 o 0 4 0 86.24 100.95 1.32 o 1 4 0 4798.96 5106.29 86.54 o 2 4 0 780.92 760.67 11.81 o 3 4 0 1558.62 1601.03 19.72 o 4 4 0 388.08 392.63 4.21 o 5 4 0 101.27 104.90 1.39 o 6 4 0 3.47 2.61 0.56 o 7 4 0 828.58 802.46 33.61 o 8 4 0 1.00 1.44 0.49 o 9 4 0 8.26 11.20 0.64 o 10 4 0 3.35 3.75 0.24 o 11 4 0 26.42 29.48 1.98 o 1 5 0 268.33 254.95 8.17 o 2 5 0 80.30 79.92 1.20 o 3 5 0 1529.41 1502.66 19.87 o 4 5 0 16.84 20.19 2.26 o 5 5 0 2301.33 2354.02 28.89 o 6 5 0 39.88 37.81 0.73 o 7 5 0 840.26 835.78 12.62 o 8 5 0 0.71 0.59 0.32 o 9 5 0 30.36 33.53 1.56 o 10 5 0 12.77 11.16 0.34 o 11 5 0 3.80 4.86 0.22 o 0 6 0 1246.48 1412.29 25.85 o 1 6 0 1395.70 1425.48 66.21 o 2 6 0 199.57 194.34 5.11 o 3 6 0 0.82 3.64 1.69 o 4 6 0 4.83 9.52 1.53 o 5 6 0 228.78 210.62 2.10 o 6 6 0 111.96 112.91 2.93 o 7 6 0 179.98 175.11 7.26 o 8 6 0 60.02 63.49 1.06 o 9 6 0 152.56 146.94 10.77 o 10 6 0 18.78 21.40 5.61 o 11 6 0 10.72 10.06 0.82 o 1 7 0 994.54 1046.31 26.34 o 2 7 0 273.94 313.14 14.68 o 3 7 0 1239.95 1317.14 18.21 o 4 7 0 1.93 2.21 0.21 o 5 7 0 18.72 21.49 0.82 o 6 7 0 80.40 82.45 3.77 o 7 7 0 280.71 291.14 12.26 o 8 7 0 2.90 2.46 0.48 o 9 7 0 13.41 14.11 0.64 o 10 7 0 13.29 10.11 1.62 o 0 8 0 46.34 55.05 1.12 o 1 8 0 474.78 502.15 4.12 o 2 8 0 146.99 155.99 5.34 o 3 8 0 1904.44 2029.01 52.57 o 4 8 0 234.27 232.04 2.30 o 5 8 0 329.90 322.78 11.43 o 6 8 0 316.70 317.17 6.06 o 7 8 0 31.75 31.10 1.40 o 8 8 0 9.08 8.12 0.33 o 9 8 0 14.61 14.94 0.39 o 10 8 0 9.59 9.67 0.28 o 1 9 0 3.76 44.52 41.13 o 2 9 0 204.93 230.69 2.82 o 3 9 0 26.02 26.43 2.18 o 4 9 0 480.81 496.87 8.71 o 5 9 0 114.58 111.11 5.50 o 6 9 0 7.91 7.90 0.35 o 7 9 0 116.35 113.61 4.44 o 8 9 0 0.02 1.07 0.99 o 9 9 0 0.77 0.96 0.27 o 10 9 0 1.95 1.63 0.15 o 0 10 0 634.25 654.54 7.60 o 1 10 0 31.77 33.76 0.69 o 2 10 0 0.02 3.05 1.73 o 3 10 0 3.88 5.24 0.30 o 4 10 0 481.66 476.17 15.07 o 5 10 0 118.67 123.53 1.59 o 6 10 0 9.31 10.20 0.62 o 7 10 0 4.05 3.64 0.34 o 8 10 0 1.29 1.33 0.20 o 9 10 0 0.00 0.68 0.16 o 1 11 0 55.05 57.32 0.98 o 2 11 0 221.85 237.05 6.20 o 3 11 0 188.14 206.25 3.47 o 4 11 0 85.53 87.10 3.16 o 5 11 0 102.23 90.61 3.50 o 6 11 0 226.84 208.44 12.86 o 7 11 0 131.11 116.59 6.00 o 8 11 0 49.60 51.19 2.37 o 0 12 0 1.50 1.62 0.35 o 1 12 0 1.27 7.43 3.59 o 2 12 0 271.30 273.91 10.68 o 3 12 0 145.55 154.70 4.89 o 4 12 0 13.54 14.82 1.16 o 5 12 0 0.01 -0.15 0.29 o 6 12 0 1.30 1.48 0.24 o 7 12 0 120.98 107.90 6.00 o 8 12 0 1.86 2.53 0.30 o 1 13 0 66.79 64.88 1.23 o 2 13 0 190.96 199.88 3.90 o 3 13 0 0.69 0.73 0.27 o 4 13 0 82.82 83.47 2.80 o 5 13 0 5.98 7.48 0.48 o 6 13 0 232.75 223.04 9.73 o 7 13 0 2.08 1.11 0.28 o 0 14 0 73.95 75.57 1.63 o 1 14 0 77.05 71.88 1.12 o 2 14 0 30.69 33.12 0.67 o 3 14 0 6.64 7.32 0.43 o 4 14 0 9.91 10.09 0.70 o 5 14 0 9.54 12.07 1.76 o 6 14 0 0.28 0.20 0.17 o 1 15 0 33.93 28.55 0.55 o 2 15 0 26.23 24.86 0.95 o 3 15 0 152.05 152.04 3.08 o 4 15 0 64.74 61.26 2.36 o 5 15 0 0.02 0.38 0.50 o 0 16 0 70.68 65.66 1.32 o 1 16 0 10.71 9.84 0.30 o 2 16 0 0.37 0.55 0.26 o 3 16 0 2.39 3.23 0.20 o -11 1 1 50.59 49.64 1.16 o -10 1 1 0.01 0.47 0.27 o -9 1 1 123.54 115.28 2.13 o -8 1 1 112.38 97.22 1.92 o -7 1 1 13.92 19.24 0.61 o -6 1 1 3.94 3.11 0.31 o -5 1 1 112.70 138.10 1.99 o -4 1 1 21.58 20.31 0.55 o -3 1 1 1067.18 1153.82 20.18 o -2 1 1 301.95 294.64 3.22 o -1 1 1 2814.03 2747.77 32.87 o 0 1 1 2613.60 1268.12 16.65 o 1 1 1 0.69 3.11 0.11 o 2 1 1 322.44 327.25 3.55 o 3 1 1 5.36 9.04 0.26 o 4 1 1 59.79 59.91 1.03 o 5 1 1 935.18 976.31 10.49 o 6 1 1 99.78 92.48 1.63 o 7 1 1 1077.05 1077.43 11.88 o 8 1 1 482.60 508.20 6.28 o 9 1 1 1576.13 1699.82 18.34 o 10 1 1 30.32 34.39 1.08 o 11 1 1 14.27 12.32 0.49 o -11 2 1 40.18 36.87 0.96 o -10 2 1 3.76 3.46 0.37 o -9 2 1 38.20 38.45 1.17 o -8 2 1 736.98 700.15 8.22 o -7 2 1 26.40 35.40 0.99 o -6 2 1 252.82 249.99 3.33 o -5 2 1 22.33 32.56 0.79 o -4 2 1 1858.16 1829.49 31.10 o -3 2 1 109.02 101.95 1.40 o -2 2 1 2914.73 3010.58 38.85 o -1 2 1 515.35 443.41 8.96 o 0 2 1 48.68 46.96 0.65 o 1 2 1 1479.71 1416.54 20.11 o 2 2 1 253.62 253.18 2.84 o 3 2 1 901.28 894.47 17.66 o 4 2 1 1.88 4.78 0.24 o 5 2 1 5.92 7.49 0.33 o 6 2 1 50.05 46.47 1.08 o 7 2 1 565.50 553.40 6.60 o 8 2 1 1590.54 1685.25 18.14 o 9 2 1 198.50 208.23 3.20 o 10 2 1 329.38 350.99 4.60 o 11 2 1 55.50 58.51 1.25 o -11 3 1 28.69 30.72 0.86 o -10 3 1 1.15 0.76 0.29 o -9 3 1 64.30 58.90 1.44 o -8 3 1 261.90 244.61 3.56 o -7 3 1 1.35 2.52 0.33 o -6 3 1 79.39 81.45 1.54 o -5 3 1 665.02 747.17 8.25 o -4 3 1 2011.11 2110.44 35.18 o -3 3 1 364.37 367.15 4.14 o -2 3 1 1290.63 1312.54 21.66 o -1 3 1 10732.61 11300.70 124.18 o 0 3 1 1487.36 1494.23 21.82 o 1 3 1 32361.37 39904.02 414.93 o 2 3 1 1323.07 1239.22 20.92 o 3 3 1 8.40 7.52 0.27 o 4 3 1 57.97 65.38 1.14 o 5 3 1 410.46 391.69 4.67 o 6 3 1 2.47 2.49 0.26 o 7 3 1 0.34 1.30 0.32 o 8 3 1 29.09 28.57 0.82 o 9 3 1 12.62 12.90 0.58 o 10 3 1 26.20 28.26 0.77 o 11 3 1 64.18 59.22 1.23 o -11 4 1 17.01 19.73 0.56 o -10 4 1 0.00 0.25 0.35 o -9 4 1 294.30 271.43 3.84 o -8 4 1 870.07 822.05 9.49 o -7 4 1 930.63 867.83 9.84 o -6 4 1 343.97 331.44 4.24 o -5 4 1 742.72 757.91 8.41 o -4 4 1 404.96 433.48 5.00 o -3 4 1 1476.64 1541.80 27.36 o -2 4 1 83.04 70.66 1.08 o -1 4 1 3352.08 3439.65 45.04 o 0 4 1 839.27 895.55 16.58 o 1 4 1 2139.05 2348.14 33.38 o 2 4 1 1885.28 1860.38 29.37 o 3 4 1 3.55 1.89 0.19 o 4 4 1 2919.92 3125.69 47.92 o 5 4 1 60.41 71.58 1.35 o 6 4 1 15.01 16.28 0.55 o 7 4 1 23.86 23.28 0.72 o 8 4 1 344.19 350.21 4.67 o 9 4 1 1.41 1.80 0.35 o 10 4 1 1.78 2.55 0.35 o 11 4 1 9.97 10.90 0.43 o -11 5 1 0.01 0.65 0.22 o -10 5 1 15.28 14.84 0.55 o -9 5 1 209.48 190.40 2.96 o -8 5 1 272.11 285.99 4.01 o -7 5 1 483.03 459.76 5.75 o -6 5 1 37.75 31.15 0.95 o -5 5 1 284.08 292.90 3.77 o -4 5 1 1166.88 1148.76 12.26 o -3 5 1 314.23 285.68 3.46 o -2 5 1 3561.45 3554.99 49.74 o -1 5 1 13.89 14.84 0.44 o 0 5 1 5521.12 6057.57 74.29 o 1 5 1 0.57 2.28 0.18 o 2 5 1 12.79 11.19 0.34 o 3 5 1 46.60 50.06 0.98 o 4 5 1 3599.90 3824.73 57.34 o 5 5 1 32.38 29.84 0.86 o 6 5 1 581.59 532.33 6.36 o 7 5 1 26.49 29.21 0.80 o 8 5 1 567.57 554.37 6.79 o 9 5 1 5.96 6.37 0.43 o 10 5 1 39.24 45.76 1.14 o 11 5 1 0.01 0.66 0.23 o -11 6 1 0.57 1.09 0.21 o -10 6 1 0.37 0.69 0.26 o -9 6 1 37.05 34.34 1.07 o -8 6 1 258.51 238.49 3.51 o -7 6 1 0.07 0.76 0.33 o -6 6 1 277.03 280.96 3.83 o -5 6 1 1430.04 1458.94 15.61 o -4 6 1 323.30 314.90 3.95 o -3 6 1 1683.86 1741.00 32.73 o 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1.48 o -7 10 1 410.06 375.40 4.88 o -6 10 1 1.67 3.52 0.41 o -5 10 1 1427.01 1391.85 15.24 o -4 10 1 34.62 34.35 0.90 o -3 10 1 28.27 32.52 1.01 o -2 10 1 9.95 14.57 0.56 o -1 10 1 3.62 12.25 0.51 o 0 10 1 89.48 88.76 1.71 o 1 10 1 324.26 353.22 4.56 o 2 10 1 102.42 117.70 2.08 o 3 10 1 276.06 291.11 3.98 o 4 10 1 321.44 335.32 4.50 o 5 10 1 649.06 671.36 7.98 o 6 10 1 0.15 0.81 0.28 o 7 10 1 0.01 -0.05 0.40 o 8 10 1 1.80 1.59 0.29 o 9 10 1 2.03 0.99 0.22 o -8 11 1 3.02 4.23 0.35 o -7 11 1 18.11 15.68 0.57 o -6 11 1 18.29 16.41 0.65 o -5 11 1 359.34 336.23 4.54 o -4 11 1 132.76 140.27 2.44 o -3 11 1 201.03 203.63 3.12 o -2 11 1 144.54 145.47 2.45 o -1 11 1 3.84 2.65 0.34 o 0 11 1 4.87 14.91 0.59 o 1 11 1 45.73 51.41 1.30 o 2 11 1 72.90 75.32 1.64 o 3 11 1 314.50 322.52 4.39 o 4 11 1 95.50 91.68 1.88 o 5 11 1 456.44 460.96 5.83 o 6 11 1 3.99 3.42 0.40 o 7 11 1 22.70 17.42 0.63 o 8 11 1 0.07 0.03 0.31 o -8 12 1 55.98 50.90 1.05 o -7 12 1 6.46 5.12 0.38 o -6 12 1 63.44 57.12 1.36 o -5 12 1 131.19 125.43 2.23 o -4 12 1 17.47 19.76 0.71 o -3 12 1 257.06 259.02 3.73 o -2 12 1 62.65 61.63 1.49 o -1 12 1 4.81 5.72 0.44 o 0 12 1 44.40 48.68 1.30 o 1 12 1 6.04 6.91 0.46 o 2 12 1 106.08 101.92 1.98 o 3 12 1 13.38 12.84 0.62 o 4 12 1 198.15 217.92 3.28 o 5 12 1 20.38 20.57 0.72 o 6 12 1 33.66 29.49 0.80 o 7 12 1 117.98 126.48 2.06 o 8 12 1 4.51 4.93 0.31 o -7 13 1 11.90 6.73 0.34 o -6 13 1 66.53 61.05 1.32 o -5 13 1 57.22 50.70 1.26 o -4 13 1 271.07 273.89 3.83 o -3 13 1 3.57 3.52 0.40 o -2 13 1 4.35 5.72 0.47 o -1 13 1 0.82 1.15 0.35 o 0 13 1 20.74 21.16 0.72 o 1 13 1 51.50 50.96 1.33 o 2 13 1 4.61 5.58 0.46 o 3 13 1 232.97 250.35 3.62 o 4 13 1 141.46 153.18 2.52 o 5 13 1 104.29 102.13 1.89 o 6 13 1 99.83 101.90 1.79 o 7 13 1 0.34 0.51 0.23 o -6 14 1 5.47 4.64 0.31 o -5 14 1 7.00 7.89 0.42 o -4 14 1 4.81 4.84 0.42 o -3 14 1 31.11 31.19 0.83 o -2 14 1 182.51 175.78 2.77 o -1 14 1 2.62 3.52 0.40 o 0 14 1 6.39 8.01 0.49 o 1 14 1 2.03 1.63 0.33 o 2 14 1 57.93 58.49 1.40 o 3 14 1 9.99 11.93 0.55 o 4 14 1 89.32 92.58 1.75 o 5 14 1 28.93 29.26 0.86 o 6 14 1 11.91 13.38 0.46 o -5 15 1 1.12 1.00 0.24 o -4 15 1 1.78 2.75 0.30 o -3 15 1 1.00 1.57 0.32 o -2 15 1 32.16 34.41 0.98 o -1 15 1 3.64 4.83 0.41 o 0 15 1 116.60 123.56 2.11 o 1 15 1 0.23 0.21 0.27 o 2 15 1 87.35 84.80 1.64 o 3 15 1 12.54 13.90 0.53 o 4 15 1 44.80 42.56 1.01 o 5 15 1 7.78 6.47 0.34 o -3 16 1 157.85 143.32 2.06 o -2 16 1 65.39 57.15 1.16 o -1 16 1 29.50 26.66 0.78 o 0 16 1 51.12 50.31 1.12 o 1 16 1 14.36 16.32 0.54 o 2 16 1 12.81 10.52 0.42 o 3 16 1 51.01 51.62 1.06 o -11 0 2 9.16 10.67 0.44 o -10 0 2 5.69 7.05 0.44 o -9 0 2 18.97 17.70 0.64 o -8 0 2 53.74 56.54 1.39 o -7 0 2 10.99 11.51 0.52 o -6 0 2 56.72 76.83 1.46 o -5 0 2 1197.67 1289.30 13.65 o -4 0 2 9633.08 10846.84 126.92 o -3 0 2 6142.37 6566.34 78.99 o -2 0 2 281.29 278.85 3.11 o -1 0 2 19724.41 20388.35 215.28 o 0 0 2 4.90 24.11 0.41 o 1 0 2 1223.22 1272.65 18.82 o 2 0 2 239.81 234.49 2.67 o 3 0 2 29.80 28.28 0.60 o 4 0 2 25.80 35.41 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