#------------------------------------------------------------------------------ #$Date: 2013-10-24 17:51:33 +0300 (Thu, 24 Oct 2013) $ #$Revision: 89414 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/83/2238348.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_2238348_Fobs loop_ _publ_author_name 'Marciniec, Krzysztof' 'Ma\'slankiewicz, Andrzej' 'Kusz, Joachim' 'Nowak, Maria' _publ_section_title ; Quinoline-2-sulfonamide ; _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1357 _journal_page_last o1358 _journal_volume 69 _journal_year 2013 _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 94.230 _cell_angle_gamma 90.000 _cell_length_a 8.5907 _cell_length_b 5.1716 _cell_length_c 20.0375 _exptl_crystal_F_000 432.00 _reflns_d_resolution_high 0.8394 _[local]_cod_data_source_file gk2577Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' I in space group P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 162.06 _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 2 0 0 26262.08 25469.49 37.35 o 3 0 0 305.01 314.69 1.44 o 4 0 0 84.44 117.76 1.21 o 5 0 0 1005.47 1026.92 7.09 o 6 0 0 445.67 487.96 18.95 o 7 0 0 311.25 381.52 26.05 o 8 0 0 854.17 889.08 20.52 o 9 0 0 10.94 19.35 4.48 o 10 0 0 56.83 62.55 4.45 o 1 1 0 2599.46 2454.03 14.41 o 2 1 0 11567.19 11998.94 45.99 o 3 1 0 431.56 476.45 2.33 o 4 1 0 2023.27 2187.26 12.93 o 5 1 0 178.65 155.68 1.63 o 6 1 0 169.96 162.81 2.41 o 7 1 0 1389.33 1369.02 8.54 o 8 1 0 150.42 160.00 2.67 o 9 1 0 122.38 118.00 2.42 o 10 1 0 1.44 1.84 0.49 o 1 2 0 10.02 9.62 0.38 o 2 2 0 708.78 716.81 6.31 o 3 2 0 111.63 111.48 1.13 o 4 2 0 3512.72 3630.12 7.57 o 5 2 0 6.45 9.45 0.81 o 6 2 0 121.06 136.42 1.81 o 7 2 0 46.13 53.05 1.53 o 8 2 0 227.66 220.02 3.29 o 9 2 0 161.17 162.61 3.00 o 1 3 0 132.97 121.14 2.45 o 2 3 0 5.53 5.88 0.92 o 3 3 0 577.76 605.76 3.33 o 4 3 0 307.72 315.80 2.21 o 5 3 0 107.12 122.73 4.03 o 6 3 0 831.91 889.14 5.79 o 7 3 0 5.27 9.26 0.67 o 8 3 0 59.79 44.84 1.97 o 0 4 0 1782.21 1761.54 18.95 o 1 4 0 4.51 9.88 1.57 o 2 4 0 2138.10 2143.16 18.53 o 3 4 0 73.11 79.93 2.44 o 4 4 0 1676.12 1695.46 7.30 o 5 4 0 2.67 4.09 0.55 o 6 4 0 328.51 337.75 5.48 o 7 4 0 121.59 125.93 3.48 o 1 5 0 969.27 1007.70 16.23 o 2 5 0 53.72 51.13 2.80 o 3 5 0 203.24 199.55 5.25 o 4 5 0 1.82 3.66 0.97 o 5 5 0 21.55 42.57 2.95 o 0 6 0 414.01 398.90 11.41 o 1 6 0 23.70 22.72 1.68 o 2 6 0 452.81 429.89 6.86 o -10 1 1 107.49 105.77 3.04 o -9 1 1 158.89 157.63 2.80 o -8 1 1 70.96 72.54 1.80 o -7 1 1 332.15 314.19 4.29 o -6 1 1 42.38 42.30 0.64 o -5 1 1 388.58 389.20 2.44 o -4 1 1 1051.60 1056.47 4.03 o -3 1 1 66.57 73.29 1.31 o -2 1 1 5688.02 5561.17 40.78 o -1 1 1 930.30 968.40 5.82 o 0 1 1 6675.24 6849.14 34.28 o 1 1 1 2645.89 2747.18 8.51 o 2 1 1 7008.06 6960.72 23.41 o 3 1 1 2967.64 3122.64 11.07 o 4 1 1 3230.29 3281.88 7.13 o 5 1 1 666.30 684.90 4.04 o 6 1 1 289.37 300.83 3.12 o 7 1 1 1.77 2.55 0.55 o 8 1 1 7.60 20.04 1.44 o 9 1 1 22.65 22.09 1.15 o 10 1 1 11.37 10.51 0.90 o -9 2 1 565.74 552.54 5.53 o -8 2 1 211.71 208.62 3.22 o -7 2 1 184.10 186.81 2.89 o -6 2 1 163.27 153.45 1.76 o -5 2 1 157.52 156.03 1.93 o -4 2 1 6.22 13.74 1.28 o -3 2 1 1125.63 1097.75 7.63 o -2 2 1 267.18 333.69 2.30 o -1 2 1 554.39 498.91 2.94 o 0 2 1 48.67 41.21 0.88 o 1 2 1 35.96 24.98 0.63 o 2 2 1 1310.13 1390.35 5.48 o 3 2 1 3046.07 3128.86 10.53 o 4 2 1 1288.33 1328.50 5.24 o 5 2 1 4528.85 4612.04 15.39 o 6 2 1 1101.17 1100.38 5.80 o 7 2 1 1501.18 1489.64 7.91 o 8 2 1 575.31 589.23 5.32 o 9 2 1 355.60 375.78 4.49 o -8 3 1 6.49 11.38 0.79 o -7 3 1 27.87 23.69 1.08 o -6 3 1 87.06 82.33 1.84 o -5 3 1 65.68 63.17 1.66 o -4 3 1 77.83 75.01 1.17 o -3 3 1 62.58 65.45 2.40 o -2 3 1 721.18 750.18 5.73 o -1 3 1 130.41 121.74 2.33 o 0 3 1 353.36 357.88 7.24 o 1 3 1 322.92 320.60 6.09 o 2 3 1 760.08 777.50 5.93 o 3 3 1 105.16 104.64 1.33 o 4 3 1 1765.80 1694.67 4.87 o 5 3 1 104.80 101.01 1.84 o 6 3 1 542.51 536.96 4.58 o 7 3 1 159.03 144.92 2.38 o 8 3 1 1.13 3.17 0.85 o -7 4 1 152.63 153.43 3.83 o -6 4 1 0.47 1.91 0.65 o -5 4 1 0.89 1.85 0.37 o -4 4 1 15.35 42.48 5.60 o -3 4 1 472.79 458.50 7.05 o -2 4 1 196.74 183.86 4.58 o -1 4 1 31.20 32.26 2.69 o 0 4 1 106.50 101.01 3.22 o 1 4 1 619.58 605.97 8.01 o 2 4 1 196.89 196.72 3.81 o 3 4 1 403.02 391.27 4.75 o 4 4 1 727.13 734.94 6.75 o 5 4 1 9.84 13.59 1.32 o 6 4 1 131.12 119.52 3.26 o 7 4 1 160.66 160.64 3.92 o -5 5 1 121.55 121.31 3.57 o -4 5 1 122.05 140.34 3.69 o -3 5 1 59.88 49.96 2.17 o -2 5 1 254.47 235.49 7.82 o -1 5 1 92.98 102.35 5.24 o 0 5 1 1795.25 1766.34 15.23 o 1 5 1 437.89 435.98 6.22 o 2 5 1 1809.91 1755.65 15.38 o 3 5 1 22.00 17.29 1.60 o 4 5 1 340.90 357.04 7.08 o 5 5 1 75.56 78.19 2.88 o -2 6 1 14.12 17.79 2.12 o -1 6 1 275.37 300.49 8.19 o 0 6 1 119.34 117.56 3.56 o 1 6 1 1104.57 1085.08 10.77 o 2 6 1 24.22 23.46 1.79 o -10 0 2 0.74 1.00 0.92 o -9 0 2 118.85 122.79 2.66 o -8 0 2 354.35 361.26 3.87 o -7 0 2 1749.51 1773.48 14.90 o -6 0 2 1301.31 1360.66 8.38 o -5 0 2 2243.81 2305.81 10.82 o -4 0 2 414.90 390.39 3.45 o -3 0 2 276.30 247.02 1.89 o -2 0 2 1.16 1.97 0.27 o -1 0 2 174.49 179.24 1.57 o 0 0 2 2893.92 2828.75 7.49 o 1 0 2 377.76 388.65 1.71 o 2 0 2 2643.04 2494.93 6.72 o 3 0 2 78.97 106.44 0.83 o 4 0 2 650.92 642.51 3.90 o 5 0 2 87.74 98.67 1.51 o 6 0 2 1102.50 1117.34 8.17 o 7 0 2 4.20 3.71 0.60 o 8 0 2 485.23 484.56 6.33 o 9 0 2 59.20 59.60 2.35 o 10 0 2 0.15 -0.13 2.41 o -10 1 2 0.03 0.48 0.62 o -9 1 2 255.50 252.78 3.52 o -8 1 2 68.41 67.34 1.75 o -7 1 2 1013.56 985.96 7.92 o -6 1 2 184.68 168.36 2.08 o -5 1 2 83.34 61.65 1.36 o -4 1 2 23.94 19.78 0.73 o -2 1 2 509.53 437.83 3.21 o -1 1 2 1203.02 1145.57 6.20 o 0 1 2 292.95 276.69 1.44 o 1 1 2 9369.92 8939.35 37.97 o 2 1 2 705.62 726.03 2.75 o 3 1 2 440.76 445.69 1.63 o 4 1 2 14.99 23.43 0.47 o 5 1 2 165.08 160.83 1.70 o 6 1 2 337.29 324.56 2.59 o 7 1 2 1347.12 1348.61 7.17 o 8 1 2 175.87 173.85 2.78 o 9 1 2 1282.17 1251.50 8.18 o -9 2 2 94.99 97.66 2.39 o -8 2 2 13.78 19.75 1.29 o -7 2 2 56.34 54.93 1.57 o -6 2 2 8.04 7.60 0.39 o -5 2 2 3.88 3.58 0.30 o -4 2 2 136.32 134.72 1.96 o -3 2 2 767.32 806.39 6.71 o -2 2 2 216.60 219.75 2.06 o -1 2 2 13.08 14.63 0.58 o 0 2 2 7.31 12.96 0.52 o 1 2 2 708.11 750.42 5.01 o 2 2 2 0.36 0.49 0.21 o 3 2 2 865.21 926.68 4.05 o 4 2 2 65.46 63.38 1.11 o 5 2 2 58.42 62.10 1.25 o 6 2 2 308.24 294.36 2.97 o 7 2 2 200.08 208.54 2.70 o 8 2 2 95.53 95.19 2.16 o 9 2 2 262.78 255.25 3.66 o -8 3 2 41.45 48.37 1.85 o -7 3 2 127.25 142.72 2.68 o -6 3 2 229.84 232.99 3.24 o -5 3 2 845.80 867.82 5.76 o -4 3 2 327.66 299.67 3.16 o -3 3 2 712.89 746.12 5.62 o -2 3 2 80.34 61.06 1.76 o -1 3 2 2.71 4.53 0.46 o 0 3 2 0.14 0.58 0.32 o 1 3 2 34.30 18.81 0.76 o 2 3 2 423.81 440.58 3.07 o 3 3 2 2254.59 2210.75 9.95 o 4 3 2 488.26 462.10 3.33 o 5 3 2 4156.24 4111.50 14.69 o 6 3 2 42.12 37.28 2.61 o 7 3 2 2309.32 2214.77 13.08 o 8 3 2 18.19 15.41 1.29 o -7 4 2 26.48 31.21 1.81 o -6 4 2 113.57 131.68 2.43 o -5 4 2 368.76 358.91 3.88 o -4 4 2 22.19 28.44 1.89 o -3 4 2 1444.60 1420.93 12.29 o -2 4 2 95.42 103.52 2.54 o -1 4 2 683.63 664.65 6.30 o 0 4 2 963.62 956.89 9.77 o 1 4 2 5.76 9.43 1.23 o 2 4 2 1962.72 1967.44 12.04 o 3 4 2 197.90 186.40 4.03 o 4 4 2 1006.06 989.96 7.84 o 5 4 2 6.83 11.27 0.98 o 6 4 2 336.60 326.30 5.37 o 7 4 2 100.43 90.51 2.95 o -5 5 2 549.80 549.84 7.52 o -4 5 2 9.63 15.72 1.52 o -3 5 2 130.58 131.23 4.19 o -2 5 2 168.83 177.44 10.67 o -1 5 2 10.25 11.49 1.91 o 0 5 2 347.51 345.99 5.47 o 1 5 2 15.18 15.77 1.09 o 2 5 2 16.77 17.88 1.66 o 3 5 2 36.38 36.03 2.24 o 4 5 2 119.11 118.74 4.22 o 5 5 2 21.83 26.70 2.76 o -2 6 2 231.97 247.77 6.08 o -1 6 2 52.90 52.35 2.40 o 0 6 2 74.46 70.16 2.74 o 1 6 2 0.68 2.49 0.94 o 2 6 2 154.68 157.20 4.19 o -10 1 3 77.22 71.93 2.59 o -9 1 3 69.03 79.69 2.06 o -8 1 3 201.66 204.50 3.02 o -7 1 3 87.92 88.10 1.32 o -6 1 3 149.67 157.63 1.71 o -5 1 3 220.97 210.08 1.88 o -4 1 3 781.25 838.24 4.52 o -3 1 3 525.28 522.85 3.80 o -2 1 3 3701.99 3700.35 15.06 o -1 1 3 1321.18 1298.96 4.85 o 0 1 3 820.07 787.96 2.47 o 1 1 3 1631.88 1542.57 8.86 o 2 1 3 145.20 164.60 1.36 o 3 1 3 256.52 251.82 1.57 o 4 1 3 351.63 354.32 1.78 o 5 1 3 1.39 3.77 0.44 o 6 1 3 747.48 785.63 4.08 o 7 1 3 123.68 123.68 1.75 o 8 1 3 387.47 419.23 4.31 o 9 1 3 446.93 465.35 4.84 o -9 2 3 35.95 38.65 1.52 o -8 2 3 175.21 184.83 3.07 o -7 2 3 21.43 24.82 1.72 o -6 2 3 382.31 364.18 3.82 o -5 2 3 53.98 73.67 5.20 o -4 2 3 260.10 244.98 2.47 o -3 2 3 1970.44 2042.97 8.50 o -2 2 3 302.25 293.82 2.44 o -1 2 3 1855.67 1834.71 7.59 o 0 2 3 1886.62 1864.35 6.01 o 1 2 3 185.29 240.39 1.74 o 2 2 3 724.86 689.91 4.56 o 3 2 3 11.01 8.89 0.44 o 4 2 3 138.96 144.27 2.01 o 5 2 3 1736.55 1743.05 6.34 o 6 2 3 131.90 137.22 1.99 o 7 2 3 1594.79 1610.61 10.53 o 8 2 3 43.77 40.51 1.37 o 9 2 3 589.06 613.65 6.84 o -8 3 3 18.38 23.32 1.34 o -7 3 3 35.69 31.85 1.30 o -6 3 3 293.36 301.75 3.73 o -5 3 3 144.38 140.02 2.37 o -4 3 3 11.71 8.57 0.53 o -3 3 3 457.60 462.78 4.54 o -2 3 3 1332.94 1391.43 7.95 o -1 3 3 1134.78 1158.88 7.19 o 0 3 3 375.80 423.13 7.77 o 1 3 3 1384.58 1441.25 10.98 o 2 3 3 20.98 22.33 1.11 o 3 3 3 10.20 27.16 1.21 o 4 3 3 643.19 642.79 4.74 o 5 3 3 412.98 419.33 4.70 o 6 3 3 1381.78 1334.42 8.70 o 7 3 3 10.18 12.98 1.01 o 8 3 3 252.76 227.17 4.36 o -7 4 3 4.19 8.03 1.45 o -6 4 3 8.97 7.21 0.57 o -5 4 3 78.22 81.68 1.96 o -4 4 3 272.46 273.95 5.76 o -3 4 3 173.84 167.71 3.20 o -2 4 3 503.95 496.65 7.62 o -1 4 3 110.83 123.40 2.41 o 0 4 3 19.39 14.13 1.02 o 1 4 3 806.14 782.06 6.38 o 2 4 3 7.97 9.53 0.58 o 3 4 3 703.35 673.99 7.21 o 4 4 3 110.37 112.68 3.03 o 5 4 3 0.17 2.13 0.64 o 6 4 3 9.31 10.23 0.95 o 7 4 3 20.52 27.35 1.64 o -5 5 3 127.04 119.58 2.83 o -4 5 3 372.70 397.39 5.76 o -3 5 3 526.21 511.17 6.38 o -2 5 3 7.52 5.69 0.73 o -1 5 3 399.23 383.54 5.54 o 0 5 3 184.20 188.94 3.51 o 1 5 3 61.35 67.49 2.28 o 2 5 3 1003.58 973.69 8.14 o 3 5 3 131.08 134.50 3.62 o 4 5 3 202.76 202.45 4.54 o 5 5 3 188.13 191.68 5.30 o -2 6 3 121.50 126.07 4.35 o -1 6 3 10.09 13.03 1.36 o 0 6 3 5.90 3.47 0.72 o 1 6 3 136.71 134.51 3.80 o -10 0 4 3.15 4.67 1.44 o -9 0 4 87.29 88.16 5.06 o -8 0 4 4.60 4.21 0.41 o -7 0 4 24.26 17.87 0.75 o -6 0 4 76.08 79.59 1.48 o -5 0 4 570.62 675.27 4.19 o -4 0 4 87.84 88.44 1.31 o -3 0 4 31.42 44.28 1.31 o -2 0 4 2.59 3.46 0.92 o -1 0 4 10445.45 10215.91 58.90 o 0 0 4 899.00 871.03 8.67 o 1 0 4 3129.45 2986.92 11.20 o 2 0 4 4236.35 4111.49 10.44 o 3 0 4 225.52 263.41 1.40 o 4 0 4 953.91 989.46 3.60 o 5 0 4 563.71 534.57 3.47 o 6 0 4 65.55 59.45 1.31 o 7 0 4 977.84 963.96 6.81 o 8 0 4 211.06 231.02 4.53 o 9 0 4 2.70 1.51 0.57 o -10 1 4 42.60 39.37 1.97 o -9 1 4 128.97 120.04 2.39 o -8 1 4 626.06 619.09 5.19 o -7 1 4 83.12 78.99 1.36 o -6 1 4 602.20 573.08 3.42 o -5 1 4 484.51 551.83 4.03 o -4 1 4 2.14 0.71 0.31 o -3 1 4 2191.60 2342.94 9.25 o -2 1 4 342.30 302.57 2.81 o -1 1 4 91.39 97.23 0.84 o 0 1 4 1749.38 1643.81 6.56 o 1 1 4 44.12 63.28 1.55 o 2 1 4 5.55 2.60 0.21 o 3 1 4 127.41 126.70 1.09 o 4 1 4 398.53 384.63 1.76 o 5 1 4 365.18 380.00 2.28 o 6 1 4 936.48 899.09 3.76 o 7 1 4 77.17 76.73 1.40 o 8 1 4 2.21 3.56 0.46 o 9 1 4 47.10 45.61 1.56 o -9 2 4 29.40 26.30 1.28 o -8 2 4 16.38 27.29 1.41 o -7 2 4 23.74 16.78 0.97 o -6 2 4 69.67 73.09 1.74 o -5 2 4 57.11 60.01 1.78 o -4 2 4 17.99 17.41 0.57 o -3 2 4 68.97 94.58 1.27 o -2 2 4 97.45 106.89 1.34 o -1 2 4 2399.29 2547.80 7.45 o 0 2 4 5.34 8.87 0.39 o 1 2 4 46.13 40.09 0.69 o 2 2 4 416.80 449.85 4.19 o 3 2 4 1689.05 1760.23 7.68 o 4 2 4 122.41 128.04 1.62 o 5 2 4 99.41 115.04 2.19 o 6 2 4 118.45 122.91 1.85 o 7 2 4 87.94 80.08 1.63 o 8 2 4 205.78 219.23 2.89 o 9 2 4 74.44 76.26 2.47 o -8 3 4 145.24 155.19 2.99 o -7 3 4 1.28 5.55 2.04 o -6 3 4 349.00 353.58 2.82 o -5 3 4 0.47 10.10 4.13 o -4 3 4 1017.75 996.31 8.25 o -3 3 4 27.94 36.16 1.09 o -2 3 4 1093.93 1072.61 5.92 o -1 3 4 986.79 1101.53 6.05 o 0 3 4 749.33 716.39 17.25 o 1 3 4 1627.09 1648.26 8.09 o 2 3 4 892.82 863.45 10.52 o 3 3 4 332.86 330.04 4.44 o 4 3 4 165.52 160.66 2.10 o 5 3 4 11.87 10.86 0.69 o 6 3 4 16.05 17.81 1.13 o 7 3 4 13.61 20.05 1.15 o 8 3 4 30.35 38.85 1.63 o -7 4 4 27.01 28.58 1.29 o -6 4 4 26.15 28.85 1.03 o -5 4 4 184.66 191.60 2.60 o -4 4 4 56.99 69.54 1.71 o -3 4 4 335.05 325.30 3.77 o -2 4 4 100.84 121.26 2.33 o -1 4 4 280.35 266.62 3.49 o 0 4 4 230.57 268.96 3.45 o 1 4 4 797.80 793.31 6.40 o 2 4 4 343.09 336.61 3.02 o 3 4 4 1171.62 1160.75 9.50 o 4 4 4 365.07 365.91 5.45 o 5 4 4 260.07 252.90 4.66 o 6 4 4 488.71 459.04 5.73 o 7 4 4 39.64 32.07 1.63 o -5 5 4 104.37 137.46 2.99 o -4 5 4 0.48 1.15 0.55 o -3 5 4 21.05 21.39 1.36 o -2 5 4 6.18 24.22 4.81 o -1 5 4 1.26 1.82 0.60 o 0 5 4 0.68 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