#------------------------------------------------------------------------------ #$Date: 2016-04-02 23:52:33 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180925 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/05/2200546.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_2200546_Fobs loop_ _publ_author_name 'Farah, Abdiaziz A.' 'Pietro, William J.' _publ_section_title ; Methyl 2-(2-pyridyl)quinoline-4-carboxylate ; _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o677 _journal_page_last o678 _journal_volume 57 _journal_year 2001 _space_group_IT_number 5 _symmetry_space_group_name_Hall 'C 2y' _symmetry_space_group_name_H-M 'C 1 2 1' _cell_angle_alpha 90.000 _cell_angle_beta 99.341 _cell_angle_gamma 90.000 _cell_length_a 29.3320 _cell_length_b 3.8551 _cell_length_c 11.0753 _exptl_crystal_F_000 552.00 _reflns_d_resolution_high 0.7720 _cod_data_source_file wn6025Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' PCQ in C2' _shelx_refln_list_code 4 _shelx_f_calc_maximum 179.18 _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' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' 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 9700.19 9160.19 831.10 o 6 0 0 1569.37 1566.20 85.87 o 8 0 0 61.07 64.32 3.49 o 10 0 0 129.10 127.37 9.19 o 12 0 0 4109.91 4064.58 275.03 o 14 0 0 203.99 199.62 10.77 o 16 0 0 11.00 13.62 3.17 o 18 0 0 25.62 30.42 6.02 o 20 0 0 415.30 476.86 31.05 o 22 0 0 188.13 193.28 16.48 o 24 0 0 325.89 326.04 22.50 o 26 0 0 323.17 333.01 26.62 o 28 0 0 384.88 387.51 45.63 o 30 0 0 82.34 59.89 20.60 o 32 0 0 132.12 137.51 22.81 o 34 0 0 86.61 83.02 20.28 o 36 0 0 38.29 32.00 20.28 o 1 1 0 3519.26 3339.94 94.74 o 3 1 0 18466.90 17810.88 641.63 o 5 1 0 6909.85 6579.11 159.38 o 7 1 0 2027.32 1879.25 44.68 o 9 1 0 302.87 286.12 7.92 o 11 1 0 1046.46 1066.84 26.30 o 13 1 0 139.32 179.34 5.39 o 15 1 0 44.75 35.17 1.90 o 17 1 0 419.02 460.70 12.36 o 19 1 0 144.78 157.79 7.60 o 21 1 0 1525.68 1582.04 57.67 o 23 1 0 52.44 41.51 3.80 o 25 1 0 486.35 445.18 20.91 o 27 1 0 201.18 221.48 17.43 o 29 1 0 16.86 20.28 7.60 o 31 1 0 60.50 60.84 13.94 o 33 1 0 404.93 453.10 36.12 o 35 1 0 20.92 32.64 11.41 o 0 2 0 836.87 865.32 43.41 o 2 2 0 773.03 724.64 24.71 o 4 2 0 68.55 75.09 2.85 o 6 2 0 1142.42 1094.72 23.76 o 8 2 0 2359.92 2347.24 47.53 o 10 2 0 88.07 103.29 3.49 o 12 2 0 542.32 532.94 12.04 o 14 2 0 1.40 1.90 1.90 o 16 2 0 51.44 51.33 2.85 o 18 2 0 502.80 505.70 15.84 o 20 2 0 581.41 609.62 20.60 o 22 2 0 138.47 141.00 8.24 o 24 2 0 385.13 373.57 31.69 o 26 2 0 22.08 36.75 7.92 o 28 2 0 0.60 11.72 8.24 o 30 2 0 117.19 112.80 12.99 o 32 2 0 39.64 52.60 11.09 o 34 2 0 44.45 53.23 11.72 o 1 3 0 115.89 113.43 7.92 o 3 3 0 5.56 12.67 6.34 o 5 3 0 107.73 107.10 5.07 o 7 3 0 37.35 39.61 1.90 o 9 3 0 296.62 281.68 8.24 o 11 3 0 153.50 158.74 5.70 o 13 3 0 1464.33 1545.60 40.87 o 15 3 0 1591.37 1614.36 51.96 o 17 3 0 206.90 212.61 9.19 o 19 3 0 334.45 337.76 14.89 o 21 3 0 385.98 372.93 20.91 o 23 3 0 164.57 156.21 10.14 o 25 3 0 111.04 138.46 12.36 o 27 3 0 18.54 24.08 11.41 o 29 3 0 6.71 17.43 11.09 o 0 4 0 47.68 57.03 12.36 o 2 4 0 6.30 1.27 7.29 o 4 4 0 8.96 12.36 6.02 o 6 4 0 73.57 67.49 6.65 o 8 4 0 182.73 180.29 10.46 o 10 4 0 862.63 900.49 39.29 o 12 4 0 983.24 1089.65 89.04 o 16 4 0 111.11 96.64 12.99 o 18 4 0 91.31 88.08 28.20 o -36 0 1 120.57 182.82 36.12 o -34 0 1 50.05 38.02 15.53 o -32 0 1 68.17 47.84 13.31 o -30 0 1 270.18 241.44 29.15 o -28 0 1 306.12 284.85 25.35 o -26 0 1 744.04 804.80 50.06 o -24 0 1 71.14 67.81 11.41 o -22 0 1 132.20 125.79 12.36 o -20 0 1 0.00 0.32 4.12 o -16 0 1 53.45 60.84 5.39 o -12 0 1 21.94 22.18 2.53 o -10 0 1 0.56 -1.58 1.90 o -8 0 1 16.09 27.25 2.53 o -6 0 1 17141.94 16590.36 1192.95 o -4 0 1 1345.04 1285.47 64.95 o 4 0 1 65.13 69.07 6.65 o 6 0 1 1493.42 1337.75 70.02 o 8 0 1 1041.86 987.63 47.21 o 10 0 1 235.64 234.15 7.92 o 12 0 1 566.57 620.08 20.60 o 14 0 1 6015.48 6572.14 190.11 o 16 0 1 2465.48 2862.12 93.79 o 18 0 1 169.98 199.30 8.24 o 20 0 1 1.05 0.95 1.58 o 22 0 1 273.42 246.51 18.69 o 24 0 1 10.87 16.79 8.56 o 26 0 1 2.56 13.94 8.24 o 28 0 1 138.15 149.24 30.10 o 30 0 1 310.71 318.75 30.73 o 32 0 1 95.22 76.36 23.13 o 34 0 1 20.70 5.70 11.41 o 36 0 1 32.46 31.69 17.43 o -35 1 1 88.77 93.79 14.26 o -33 1 1 87.72 94.11 12.99 o -31 1 1 78.13 82.06 10.77 o -29 1 1 265.42 254.12 16.48 o -27 1 1 245.39 240.49 15.84 o -25 1 1 274.07 293.72 15.84 o -23 1 1 581.62 583.01 20.91 o -21 1 1 383.94 376.10 20.28 o -19 1 1 347.94 300.06 10.77 o -17 1 1 801.35 830.15 22.18 o -15 1 1 211.38 190.43 7.60 o -13 1 1 287.29 320.02 10.77 o -11 1 1 1237.79 1232.24 32.32 o -9 1 1 491.71 472.43 13.31 o -7 1 1 4813.04 4542.07 128.64 o -3 1 1 32105.47 30288.82 1392.88 o -1 1 1 1825.42 1725.58 41.82 o 1 1 1 287.03 256.33 9.51 o 3 1 1 11470.52 10690.26 269.64 o 5 1 1 1889.44 1810.49 45.63 o 7 1 1 337.82 305.45 7.29 o 9 1 1 1952.77 2012.33 55.13 o 11 1 1 94.93 95.37 2.85 o 13 1 1 719.39 833.95 22.81 o 15 1 1 552.17 570.65 15.53 o 17 1 1 1460.74 1585.21 39.92 o 19 1 1 718.72 753.16 22.81 o 21 1 1 297.44 289.92 10.14 o 23 1 1 280.59 265.21 8.24 o 25 1 1 52.47 57.98 7.29 o 27 1 1 182.94 178.39 12.99 o 29 1 1 47.06 35.49 8.56 o 31 1 1 118.69 99.49 13.31 o 33 1 1 34.18 14.26 9.82 o 35 1 1 6.48 15.21 10.77 o -34 2 1 6.92 0.63 8.87 o -32 2 1 49.13 57.98 12.04 o -30 2 1 54.60 70.66 9.51 o -28 2 1 21.32 16.16 6.97 o -26 2 1 76.73 80.80 8.56 o -24 2 1 560.32 571.92 26.62 o -22 2 1 554.34 578.25 31.37 o -20 2 1 1864.04 1910.93 65.59 o -18 2 1 3101.46 3256.60 121.35 o -16 2 1 1320.70 1267.72 38.66 o -14 2 1 18.39 21.23 2.22 o -12 2 1 219.83 247.46 6.65 o -10 2 1 1866.19 1931.85 47.53 o -8 2 1 5898.47 5968.54 166.66 o -6 2 1 4609.92 4694.48 110.26 o -4 2 1 3586.37 3577.57 82.06 o -2 2 1 186.44 203.10 5.70 o 0 2 1 254.21 272.18 7.60 o 2 2 1 583.51 543.72 14.26 o 4 2 1 689.27 665.07 13.94 o 6 2 1 122.14 129.28 4.12 o 8 2 1 1569.16 1657.14 35.49 o 10 2 1 318.55 302.91 7.60 o 12 2 1 461.53 436.62 14.58 o 14 2 1 178.47 163.18 6.34 o 16 2 1 129.81 126.11 5.39 o 18 2 1 491.57 500.63 17.43 o 20 2 1 32.09 27.57 3.49 o 22 2 1 495.54 528.51 25.03 o 24 2 1 70.32 74.14 9.51 o 26 2 1 30.73 34.85 12.36 o 28 2 1 25.00 15.53 7.60 o 30 2 1 71.30 65.27 11.41 o 32 2 1 5.06 4.75 9.51 o -29 3 1 203.55 215.14 20.28 o -27 3 1 41.15 38.66 10.46 o -25 3 1 98.21 95.06 11.09 o -23 3 1 120.66 130.86 11.72 o -21 3 1 62.22 53.23 5.70 o -19 3 1 280.08 262.99 12.36 o -17 3 1 369.45 380.54 15.84 o -15 3 1 1249.97 1342.82 54.50 o -13 3 1 788.01 788.64 24.71 o -11 3 1 375.05 364.70 10.46 o -9 3 1 527.95 526.92 13.94 o -7 3 1 622.37 647.01 17.43 o -5 3 1 68.50 64.00 4.12 o -3 3 1 20.86 24.40 3.49 o -1 3 1 229.84 232.25 8.24 o 1 3 1 154.89 141.95 10.14 o 3 3 1 382.39 398.28 13.94 o 5 3 1 47.29 42.14 2.85 o 7 3 1 31.89 30.42 3.80 o 9 3 1 471.93 471.16 13.62 o 11 3 1 90.13 84.60 3.80 o 13 3 1 1.96 5.07 2.85 o 15 3 1 195.52 214.83 10.77 o 17 3 1 117.56 119.14 6.97 o 19 3 1 59.76 63.37 6.34 o 21 3 1 8.35 18.06 5.70 o 23 3 1 39.43 44.04 12.99 o 25 3 1 1.26 1.90 8.56 o 27 3 1 137.57 134.98 15.84 o 29 3 1 104.96 112.80 17.43 o -18 4 1 110.44 120.09 18.69 o -16 4 1 611.25 565.90 37.71 o -14 4 1 449.69 437.57 31.69 o -12 4 1 191.56 216.73 19.33 o -10 4 1 107.11 96.01 12.04 o -8 4 1 43.44 52.60 9.51 o -6 4 1 3.05 2.22 6.34 o -4 4 1 24.69 30.10 8.87 o -2 4 1 83.41 76.36 8.56 o 0 4 1 136.83 137.20 11.72 o 2 4 1 259.83 265.84 13.31 o 4 4 1 165.21 159.38 12.36 o 6 4 1 129.96 137.20 9.51 o 8 4 1 65.98 67.17 8.24 o 10 4 1 205.67 200.88 17.11 o 12 4 1 156.04 172.68 17.11 o 14 4 1 94.92 83.02 35.80 o 16 4 1 78.55 88.40 15.53 o 18 4 1 109.48 94.74 13.94 o -36 0 2 10.96 2.53 15.21 o -34 0 2 0.26 -2.22 10.77 o -32 0 2 276.05 295.31 37.07 o -30 0 2 393.17 448.98 34.85 o -28 0 2 957.48 1047.51 65.27 o -26 0 2 1928.69 2018.35 108.36 o -24 0 2 1130.26 1251.88 86.18 o -18 0 2 25.31 20.91 5.70 o -16 0 2 563.01 569.38 40.24 o -14 0 2 2966.03 3050.65 186.31 o -12 0 2 3258.12 3298.11 129.59 o -10 0 2 1218.22 1420.76 65.59 o -8 0 2 333.09 339.35 13.31 o -6 0 2 2039.08 1957.19 104.88 o -4 0 2 479.33 472.43 15.53 o -2 0 2 3021.97 2680.57 92.52 o 0 0 2 7601.28 6945.08 324.14 o 2 0 2 4075.13 3685.62 187.89 o 4 0 2 4625.76 4244.55 243.34 o 6 0 2 17.24 39.61 4.12 o 8 0 2 585.47 551.96 24.71 o 10 0 2 555.24 624.52 34.85 o 12 0 2 2005.99 2162.83 127.37 o 14 0 2 1619.10 1694.52 98.54 o 16 0 2 148.53 160.96 10.14 o 18 0 2 432.52 496.82 32.00 o 20 0 2 514.44 567.48 36.44 o 22 0 2 16.00 15.21 6.65 o 24 0 2 141.05 142.90 12.67 o 26 0 2 778.36 768.37 56.40 o 28 0 2 220.58 239.54 30.73 o 30 0 2 379.98 337.45 35.49 o 32 0 2 151.36 130.54 23.45 o 34 0 2 26.23 33.90 12.99 o 36 0 2 27.15 60.20 45.94 o -37 1 2 6.43 10.14 7.60 o -35 1 2 86.20 71.29 11.72 o -33 1 2 37.40 26.62 7.60 o -31 1 2 112.53 118.50 13.94 o -29 1 2 90.83 95.69 8.24 o -27 1 2 30.99 32.32 6.34 o -25 1 2 2199.26 2361.18 79.53 o -23 1 2 2167.72 2311.43 105.83 o -21 1 2 1746.54 1712.27 129.59 o -19 1 2 805.00 813.99 32.32 o -17 1 2 231.82 224.01 8.24 o -15 1 2 776.33 799.10 32.32 o -13 1 2 259.65 267.42 11.41 o -11 1 2 307.19 317.17 12.04 o -9 1 2 1888.28 1821.90 51.01 o -7 1 2 855.30 818.11 25.03 o -5 1 2 843.60 750.31 26.30 o -3 1 2 218.60 214.83 5.39 o -1 1 2 1109.50 1071.28 30.10 o 1 1 2 597.45 523.76 13.31 o 3 1 2 82.40 95.69 2.53 o 5 1 2 201.73 207.22 5.39 o 7 1 2 1741.59 1766.45 35.17 o 9 1 2 3109.53 3282.90 72.56 o 11 1 2 3574.41 3786.38 86.50 o 13 1 2 557.75 634.97 16.79 o 15 1 2 67.66 71.93 2.85 o 17 1 2 542.30 540.55 16.79 o 19 1 2 175.93 179.02 10.14 o 21 1 2 21.43 25.03 5.39 o 23 1 2 17.74 21.23 7.60 o 25 1 2 119.73 104.24 9.51 o 27 1 2 4.87 -2.85 6.97 o 29 1 2 459.49 480.98 27.88 o 31 1 2 319.42 357.09 25.67 o 33 1 2 159.03 137.83 17.74 o 35 1 2 14.99 18.38 10.77 o -34 2 2 134.50 134.03 13.94 o -32 2 2 32.10 22.81 12.99 o -30 2 2 21.20 15.84 6.97 o -28 2 2 118.92 119.14 13.31 o -26 2 2 194.19 216.41 24.08 o -24 2 2 328.40 336.50 15.21 o -22 2 2 281.04 248.73 12.67 o -20 2 2 457.34 474.33 25.35 o -18 2 2 466.68 471.16 26.62 o -16 2 2 26.09 27.25 3.17 o -14 2 2 34.77 37.39 2.53 o -12 2 2 467.16 443.91 11.09 o -10 2 2 2988.17 3064.27 84.92 o -8 2 2 1060.39 1046.88 31.05 o -6 2 2 3427.20 3460.97 80.16 o -4 2 2 2331.05 2240.46 51.96 o -2 2 2 1098.01 1085.22 37.71 o 0 2 2 24.39 23.45 1.90 o 2 2 2 5.71 4.12 1.58 o 4 2 2 179.27 176.49 4.44 o 6 2 2 1477.61 1567.47 39.29 o 8 2 2 392.36 391.95 10.46 o 10 2 2 565.54 638.46 14.26 o 12 2 2 27.06 31.37 2.85 o 14 2 2 137.19 128.96 6.34 o 16 2 2 116.99 111.21 6.65 o 18 2 2 46.31 52.28 3.49 o 20 2 2 219.52 191.38 7.92 o 22 2 2 59.32 62.10 6.65 o 24 2 2 45.20 41.82 7.60 o 26 2 2 7.74 32.00 11.72 o 28 2 2 32.38 32.32 13.31 o 30 2 2 52.80 38.34 13.31 o 32 2 2 22.51 18.38 9.51 o -29 3 2 11.46 14.58 9.82 o -27 3 2 139.15 122.62 14.89 o -25 3 2 49.72 53.23 6.97 o -23 3 2 58.07 50.06 8.87 o -21 3 2 326.81 332.69 14.58 o -19 3 2 41.98 38.97 5.39 o -17 3 2 285.71 265.52 21.23 o -15 3 2 1007.07 1062.72 32.64 o -13 3 2 1342.43 1374.82 36.12 o -11 3 2 2105.13 2184.06 64.00 o -9 3 2 993.48 972.74 26.62 o -7 3 2 430.11 413.17 15.21 o -5 3 2 272.82 269.32 11.41 o -3 3 2 404.03 397.97 12.99 o -1 3 2 1156.46 1227.17 33.59 o 1 3 2 549.55 557.34 15.84 o 3 3 2 364.07 349.17 10.14 o 5 3 2 291.36 275.34 8.56 o 7 3 2 193.54 180.61 7.29 o 9 3 2 58.23 60.84 4.44 o 11 3 2 180.33 185.36 7.60 o 13 3 2 36.71 40.87 3.49 o 15 3 2 32.58 38.02 4.44 o 17 3 2 233.14 243.34 9.82 o 19 3 2 54.10 55.45 6.34 o 21 3 2 15.11 22.18 6.65 o 23 3 2 53.63 50.70 7.92 o 25 3 2 7.15 6.34 7.92 o 27 3 2 3.71 -2.22 12.99 o -18 4 2 109.54 107.10 17.74 o -16 4 2 92.49 69.71 14.89 o -12 4 2 1034.94 1077.93 71.93 o -10 4 2 156.42 133.71 14.26 o -8 4 2 28.27 12.99 8.56 o -6 4 2 70.60 190.11 45.63 o -2 4 2 131.97 137.20 11.72 o 0 4 2 421.68 461.02 18.69 o 2 4 2 76.65 62.74 6.97 o 4 4 2 15.63 9.51 5.39 o 6 4 2 44.92 64.00 8.56 o 8 4 2 151.73 162.86 11.41 o 10 4 2 7.92 11.09 10.46 o 12 4 2 53.34 45.94 8.87 o 14 4 2 204.75 199.30 14.26 o 16 4 2 118.72 83.97 15.53 o -36 0 3 22.78 -5.39 9.19 o -34 0 3 6.23 13.94 15.21 o -32 0 3 380.49 462.29 30.73 o -30 0 3 19.96 19.96 17.74 o -28 0 3 3846.92 4013.56 256.65 o -22 0 3 102.88 103.61 7.60 o -20 0 3 30.60 21.23 4.75 o -18 0 3 986.76 1039.27 93.79 o -16 0 3 637.19 681.55 25.35 o -14 0 3 402.17 437.57 15.53 o -12 0 3 2150.79 2169.80 90.94 o -10 0 3 6.13 8.87 1.58 o -8 0 3 2296.69 2334.56 71.61 o -6 0 3 415.78 415.39 12.99 o -4 0 3 2041.92 1758.21 58.93 o -2 0 3 2468.40 2246.80 90.62 o 0 0 3 32.58 56.72 4.75 o 2 0 3 1167.78 1066.84 49.75 o 4 0 3 148.92 166.35 9.51 o 6 0 3 1241.23 1138.77 51.33 o 8 0 3 1398.32 1407.77 65.59 o 10 0 3 420.82 449.93 18.38 o 12 0 3 20.61 11.09 4.44 o 14 0 3 523.95 554.49 37.39 o 16 0 3 330.56 321.92 27.25 o 18 0 3 59.93 89.67 10.14 o 20 0 3 397.50 396.70 24.08 o 22 0 3 3.73 7.60 6.02 o 24 0 3 74.34 61.79 12.04 o 26 0 3 1215.96 1136.86 81.43 o 28 0 3 39.99 19.01 9.19 o 30 0 3 120.51 79.53 16.16 o 32 0 3 7.90 14.26 12.36 o 34 0 3 9.15 6.65 16.16 o -37 1 3 16.40 29.47 17.74 o -35 1 3 19.51 14.89 8.24 o -33 1 3 327.49 356.46 32.32 o -31 1 3 881.84 958.48 70.66 o -29 1 3 1536.37 1632.42 64.00 o -27 1 3 215.29 225.60 13.62 o -25 1 3 657.77 700.24 31.05 o -23 1 3 156.16 165.71 10.46 o -21 1 3 196.10 189.79 14.26 o -19 1 3 369.11 355.51 28.83 o -17 1 3 940.30 943.90 41.19 o -15 1 3 542.53 514.88 19.64 o -13 1 3 586.99 580.79 23.45 o -11 1 3 1339.24 1428.05 35.80 o -9 1 3 5737.44 5955.23 146.70 o -7 1 3 3633.52 3803.81 109.63 o -5 1 3 748.09 743.02 19.33 o -3 1 3 753.21 730.34 18.38 o -1 1 3 1980.20 1826.97 49.75 o 1 1 3 880.61 843.78 24.08 o 3 1 3 497.17 454.05 10.46 o 5 1 3 1165.90 1177.74 30.42 o 7 1 3 126.47 120.40 3.49 o 9 1 3 378.22 408.74 10.46 o 11 1 3 10.38 7.60 1.90 o 13 1 3 8.19 8.24 1.90 o 15 1 3 356.95 379.91 12.67 o 17 1 3 24.28 23.45 3.17 o 19 1 3 12.53 5.70 3.17 o 21 1 3 42.35 38.02 6.02 o 23 1 3 654.43 525.34 26.62 o 25 1 3 117.60 143.85 24.71 o 27 1 3 161.67 156.52 12.99 o 29 1 3 147.94 128.01 18.69 o 31 1 3 56.67 51.33 10.14 o 33 1 3 17.89 20.60 14.89 o -34 2 3 286.58 241.44 28.52 o -32 2 3 109.00 79.53 12.67 o -30 2 3 603.25 627.37 51.65 o -28 2 3 139.72 151.46 12.67 o -26 2 3 16.21 12.99 9.51 o -24 2 3 250.24 269.01 14.89 o -22 2 3 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