#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/17/2211777.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_2211777_Fobs loop_ _publ_author_name 'da Silva, Luiz Everson' 'Foro, Sabine' 'Schmidt, Boris' _publ_section_title ; 2-Aminoquinolin-8-yl 2,4,6-triisopropylbenzenesulfonate ; _journal_coeditor_code CI2253 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o409 _journal_page_last o411 _journal_volume 63 _journal_year 2007 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 101.754 _cell_angle_gamma 90.000 _cell_length_a 40.4350 _cell_length_b 7.0362 _cell_length_c 17.2120 _exptl_crystal_F_000 1824.00 _reflns_d_resolution_high 0.8374 _[local]_cod_data_source_file ci2253Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' CI2253 C2/C R 0.06' _shelx_refln_list_code 4 _shelx_f_calc_maximum 393.39 _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+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -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 73963.14 54910.59 1874.80 o 4 0 0 22701.92 19226.33 676.21 o 6 0 0 2921.74 2585.28 52.74 o 8 0 0 2339.48 1515.96 88.33 o 10 0 0 48581.73 43634.38 1952.48 o 12 0 0 6115.97 4022.30 216.27 o 14 0 0 12745.81 10399.52 475.17 o 16 0 0 404.81 326.98 28.94 o 18 0 0 2643.17 2368.99 147.73 o 20 0 0 364.22 441.67 23.69 o 22 0 0 14113.51 12228.49 933.59 o 24 0 0 8144.21 7873.30 560.46 o 26 0 0 2.36 -48.74 55.50 o 28 0 0 3594.47 3247.26 188.85 o 30 0 0 1915.06 1619.42 127.93 o 32 0 0 31.16 44.61 62.86 o 34 0 0 2833.20 2941.23 65.84 o 36 0 0 147.47 97.42 51.78 o 38 0 0 2280.58 2364.70 243.68 o 40 0 0 0.15 -43.21 114.22 o 42 0 0 332.49 266.66 30.15 o 44 0 0 44.00 33.51 30.46 o 46 0 0 290.55 326.05 92.90 o 1 1 0 19390.19 16022.56 498.02 o 3 1 0 92532.99 83171.21 4706.05 o 5 1 0 16726.27 16273.49 1050.86 o 7 1 0 89735.13 74546.25 2188.54 o 9 1 0 2.74 -35.22 51.78 o 11 1 0 13972.09 13013.16 324.40 o 13 1 0 3617.81 2698.31 58.03 o 15 1 0 8066.16 6719.25 243.68 o 17 1 0 634.97 585.18 89.86 o 19 1 0 49.34 4.29 47.24 o 21 1 0 3635.97 3359.04 114.22 o 23 1 0 361.43 239.50 21.54 o 25 1 0 5340.82 4915.47 175.14 o 27 1 0 1943.82 2238.52 51.16 o 29 1 0 244.67 194.26 24.79 o 31 1 0 459.62 472.42 39.60 o 33 1 0 177.34 -60.03 76.73 o 35 1 0 1715.81 1323.99 49.54 o 37 1 0 502.10 630.52 36.62 o 39 1 0 225.77 201.04 34.46 o 41 1 0 89.33 10.15 61.97 o 43 1 0 162.53 116.37 36.33 o 45 1 0 373.89 389.09 30.15 o 0 2 0 342.12 435.58 27.41 o 2 2 0 9387.51 7603.95 129.23 o 4 2 0 4894.36 3683.85 83.76 o 6 2 0 17295.50 15497.93 957.96 o 8 2 0 424.86 457.58 39.60 o 10 2 0 4180.96 3092.68 140.12 o 12 2 0 5393.56 4404.71 94.77 o 14 2 0 138.40 177.34 85.29 o 16 2 0 1367.09 1582.64 32.31 o 18 2 0 1948.66 1988.60 121.84 o 20 2 0 17.45 12.00 30.46 o 22 2 0 830.49 675.59 31.17 o 24 2 0 345.73 347.23 25.85 o 26 2 0 27.46 -27.41 58.15 o 28 2 0 1326.56 1211.62 68.53 o 30 2 0 372.17 422.53 34.46 o 32 2 0 2490.46 2523.27 60.31 o 34 2 0 2197.27 2254.10 62.46 o 36 2 0 209.40 220.87 25.89 o 38 2 0 309.37 370.93 50.26 o 40 2 0 8.75 54.00 58.50 o 42 2 0 73.09 107.71 22.54 o 44 2 0 86.75 137.73 53.30 o 1 3 0 556.08 536.16 21.54 o 3 3 0 70.98 120.89 35.03 o 5 3 0 124.85 160.28 19.38 o 7 3 0 3195.59 3638.14 79.69 o 9 3 0 2446.88 2279.34 76.15 o 11 3 0 7258.80 7638.34 374.66 o 13 3 0 3927.04 3453.54 75.38 o 15 3 0 271.87 319.86 38.07 o 17 3 0 674.28 673.16 31.98 o 19 3 0 511.06 506.51 57.87 o 21 3 0 150.80 205.72 20.28 o 23 3 0 172.48 164.48 19.38 o 25 3 0 550.58 478.70 32.31 o 27 3 0 1779.45 1639.27 80.72 o 29 3 0 215.43 196.38 92.90 o 31 3 0 72.87 -8.93 86.81 o 33 3 0 942.31 1049.19 53.30 o 35 3 0 745.72 706.21 42.64 o 37 3 0 1250.77 1174.28 45.23 o 39 3 0 235.05 224.72 30.15 o 41 3 0 63.99 8.01 59.40 o 43 3 0 20.96 26.88 25.79 o 0 4 0 9406.86 10060.89 277.18 o 2 4 0 3761.75 3331.60 147.73 o 4 4 0 399.77 478.39 28.00 o 6 4 0 274.01 394.41 24.14 o 8 4 0 353.28 324.75 21.54 o 10 4 0 890.54 1060.71 30.15 o 12 4 0 2250.84 1923.92 97.47 o 14 4 0 1618.86 1482.23 85.29 o 16 4 0 881.67 692.74 47.21 o 18 4 0 1711.02 1430.34 68.53 o 20 4 0 1098.52 1374.59 73.10 o 22 4 0 413.19 499.07 34.46 o 24 4 0 3273.31 3180.06 71.08 o 26 4 0 239.04 269.82 28.13 o 28 4 0 38.49 20.00 95.95 o 30 4 0 31.85 -18.28 62.46 o 32 4 0 27.93 0.00 60.31 o 34 4 0 181.54 220.37 32.31 o 36 4 0 41.05 -16.54 54.14 o 38 4 0 93.04 112.09 25.85 o 40 4 0 108.91 59.74 35.03 o 1 5 0 8.65 -26.01 26.01 o 3 5 0 61.61 108.36 41.12 o 5 5 0 8.55 41.12 58.15 o 7 5 0 376.65 403.20 30.15 o 9 5 0 923.82 743.20 44.17 o 11 5 0 75.88 132.94 44.17 o 13 5 0 976.15 1185.39 43.08 o 15 5 0 551.74 547.29 34.46 o 17 5 0 674.42 704.47 34.46 o 19 5 0 17.80 -0.49 59.40 o 21 5 0 1974.19 1840.01 103.56 o 23 5 0 369.76 386.05 36.62 o 25 5 0 50.53 65.59 31.88 o 27 5 0 35.04 -47.51 69.28 o 29 5 0 0.58 -43.99 52.96 o 31 5 0 44.00 1.52 48.41 o 33 5 0 25.99 27.72 25.20 o 35 5 0 0.08 0.00 47.38 o 37 5 0 10.83 41.12 25.20 o 0 6 0 471.45 456.90 51.78 o 2 6 0 2.73 6.99 85.29 o 4 6 0 36.41 20.14 65.84 o 6 6 0 507.82 540.77 36.62 o 8 6 0 1688.88 1767.93 70.06 o 10 6 0 695.41 635.18 36.62 o 12 6 0 9.39 13.25 31.33 o 14 6 0 1.01 33.51 31.33 o 16 6 0 266.14 279.25 28.13 o 18 6 0 87.36 74.98 51.78 o 20 6 0 33.20 57.31 31.03 o 22 6 0 11.55 -13.61 56.35 o 24 6 0 7.10 91.06 30.46 o 26 6 0 0.66 -23.92 26.39 o 28 6 0 4.39 -24.37 56.35 o 30 6 0 1.05 -48.74 51.17 o 32 6 0 25.70 4.57 38.77 o 1 7 0 349.06 423.59 34.46 o 3 7 0 669.24 697.90 48.74 o 5 7 0 128.51 111.20 57.87 o 7 7 0 1449.52 1500.19 58.15 o 9 7 0 888.98 848.59 63.97 o 11 7 0 518.22 485.60 45.69 o 13 7 0 484.87 436.11 32.31 o 15 7 0 349.73 317.34 50.26 o 17 7 0 146.38 217.23 88.33 o 19 7 0 63.02 75.34 20.28 o 21 7 0 296.49 327.51 23.69 o 23 7 0 2.86 27.95 31.98 o 25 7 0 138.07 88.25 39.60 o 0 8 0 142.15 109.66 33.51 o 2 8 0 5.00 -34.76 48.98 o 4 8 0 88.13 116.43 23.69 o 6 8 0 12.17 22.01 31.98 o 8 8 0 65.82 35.71 48.95 o 10 8 0 55.04 52.86 25.37 o 12 8 0 18.55 10.80 25.67 o 14 8 0 131.95 90.71 53.30 o -47 1 1 115.45 113.66 31.98 o -45 1 1 47.72 42.15 30.86 o -43 1 1 108.81 83.21 39.60 o -41 1 1 326.62 413.81 41.12 o -39 1 1 5.43 47.61 33.51 o -37 1 1 97.58 124.95 35.03 o -35 1 1 548.35 590.98 36.62 o -33 1 1 1012.04 1102.44 47.38 o -31 1 1 1014.66 1102.00 44.17 o -29 1 1 505.07 463.01 30.15 o -27 1 1 232.04 193.11 28.00 o -25 1 1 269.50 257.61 23.69 o -23 1 1 347.42 348.20 21.54 o -21 1 1 0.09 -4.57 43.08 o -19 1 1 3872.15 3827.09 91.38 o -17 1 1 120.34 25.82 45.08 o -15 1 1 2408.80 1979.42 45.69 o -13 1 1 15839.41 15919.26 204.58 o -11 1 1 2294.22 1937.32 40.92 o -9 1 1 45109.39 43526.60 296.15 o -7 1 1 4285.07 4426.73 91.52 o -5 1 1 34395.27 32989.68 935.12 o -3 1 1 6132.20 5951.79 225.40 o -1 1 1 10419.41 10856.00 452.33 o 1 1 1 29908.74 25681.89 434.05 o 3 1 1 37760.23 31336.45 1405.72 o 5 1 1 24346.00 20502.96 1166.61 o 7 1 1 4688.37 4504.92 211.70 o 9 1 1 60296.91 48571.82 5245.19 o 11 1 1 12315.47 11175.26 403.59 o 13 1 1 3578.74 3505.11 74.63 o 15 1 1 6908.20 6269.96 283.28 o 17 1 1 2628.47 2297.02 65.49 o 19 1 1 4704.49 4402.27 90.38 o 21 1 1 483.45 608.32 25.85 o 23 1 1 1840.39 1899.53 45.23 o 25 1 1 3311.21 3210.30 67.82 o 27 1 1 408.33 386.67 28.00 o 29 1 1 135.95 171.06 21.54 o 31 1 1 602.61 581.93 34.46 o 33 1 1 785.59 796.41 36.62 o 35 1 1 8.12 44.50 24.70 o 37 1 1 15.33 39.42 30.23 o 39 1 1 2.39 -28.83 56.35 o 41 1 1 123.70 -35.18 73.10 o 43 1 1 6.15 7.04 42.67 o 45 1 1 3.55 14.21 38.06 o -46 2 1 168.16 207.99 41.12 o -44 2 1 83.28 -16.84 54.89 o -42 2 1 2.30 39.60 24.23 o -40 2 1 76.88 89.20 38.07 o -38 2 1 762.33 796.66 50.26 o -36 2 1 387.34 419.52 36.62 o -34 2 1 1311.59 1350.47 108.13 o -32 2 1 818.81 577.37 35.49 o -30 2 1 1716.48 1515.42 48.74 o -28 2 1 704.93 741.27 51.78 o -26 2 1 1109.37 1038.96 37.65 o -24 2 1 737.89 847.57 44.17 o -22 2 1 488.22 485.49 38.07 o -20 2 1 2909.57 2645.90 54.89 o -18 2 1 216.37 123.00 39.60 o -16 2 1 3935.29 4227.38 138.59 o -14 2 1 101.92 245.61 28.94 o -12 2 1 12228.03 12086.12 194.91 o -10 2 1 1572.79 1506.25 34.46 o -8 2 1 18504.30 17657.84 365.52 o -6 2 1 989.15 1065.46 35.03 o -4 2 1 6138.90 6123.71 249.77 o -2 2 1 39.29 112.78 17.23 o 0 2 1 2571.61 2182.79 48.74 o 2 2 1 2385.79 2510.49 63.97 o 4 2 1 3.53 70.63 54.83 o 6 2 1 5180.10 3941.24 111.18 o 8 2 1 3961.79 4454.36 395.98 o 10 2 1 600.51 362.86 53.30 o 12 2 1 28377.21 24618.77 1382.88 o 14 2 1 6052.25 5799.06 313.74 o 16 2 1 4551.19 4015.14 278.71 o 18 2 1 622.06 656.50 25.85 o 20 2 1 557.48 553.56 28.00 o 22 2 1 934.40 798.34 32.31 o 24 2 1 263.46 274.97 26.86 o 26 2 1 490.05 390.38 44.17 o 28 2 1 120.28 92.55 21.54 o 30 2 1 1201.19 1077.51 46.27 o 32 2 1 368.67 309.47 28.13 o 34 2 1 1286.48 1297.79 49.54 o 36 2 1 224.76 231.66 23.69 o 38 2 1 75.50 63.97 22.54 o 40 2 1 32.28 -2.08 36.55 o 42 2 1 13.17 -36.55 51.69 o 44 2 1 2.57 -59.30 59.40 o -43 3 1 167.03 247.84 98.99 o -41 3 1 363.07 444.74 51.78 o -39 3 1 0.49 -42.64 50.58 o -37 3 1 289.83 425.84 34.46 o -35 3 1 1.00 12.18 42.64 o -33 3 1 5.02 10.05 42.64 o -31 3 1 699.51 652.20 36.62 o -29 3 1 1313.05 1265.76 47.38 o -27 3 1 644.15 713.54 33.33 o -25 3 1 13.01 28.94 21.54 o -23 3 1 2467.16 2399.53 58.15 o -21 3 1 924.19 964.92 34.46 o -19 3 1 11930.74 12226.34 232.58 o -17 3 1 5288.38 4941.02 441.67 o -15 3 1 476.70 355.18 19.38 o -13 3 1 18.84 -31.15 41.64 o -11 3 1 9169.06 9577.49 200.17 o -9 3 1 11057.73 11606.69 341.15 o -7 3 1 536.51 602.81 48.74 o -5 3 1 695.34 808.80 50.26 o -3 3 1 1256.72 1559.60 32.31 o -1 3 1 262.71 207.13 17.23 o 1 3 1 27.91 22.84 28.94 o 3 3 1 14247.78 13075.39 213.20 o 5 3 1 494.73 483.73 21.22 o 7 3 1 3963.31 4311.25 420.35 o 9 3 1 88.57 -1.56 43.18 o 11 3 1 2.28 -9.93 24.37 o 13 3 1 834.81 926.31 41.12 o 15 3 1 4531.24 4568.56 147.73 o 17 3 1 1345.61 1086.31 86.81 o 19 3 1 3448.10 3100.95 70.69 o 21 3 1 7.21 26.77 50.31 o 23 3 1 473.24 508.84 30.15 o 25 3 1 39.55 -30.46 53.85 o 27 3 1 1763.18 1777.49 58.15 o 29 3 1 302.72 328.77 36.62 o 31 3 1 34.40 -25.44 61.36 o 33 3 1 469.50 600.62 36.62 o 35 3 1 1041.60 979.13 47.38 o 37 3 1 1227.50 1357.37 53.85 o 39 3 1 139.82 94.60 76.44 o 41 3 1 69.27 117.60 41.12 o 43 3 1 7.48 -13.50 71.58 o -40 4 1 79.80 117.01 77.67 o -38 4 1 129.98 126.80 26.86 o -36 4 1 132.42 169.15 30.15 o -34 4 1 555.82 638.28 63.97 o -32 4 1 1.25 -15.41 111.18 o -30 4 1 75.45 -17.53 74.28 o -28 4 1 315.36 341.20 29.86 o -26 4 1 278.55 245.37 28.13 o -24 4 1 2262.39 2293.64 58.15 o -22 4 1 457.24 479.25 33.33 o -20 4 1 1786.12 1685.25 52.74 o -18 4 1 5759.40 6033.35 300.03 o -16 4 1 7417.29 7382.65 347.24 o -14 4 1 589.47 508.57 54.83 o -12 4 1 5556.22 5059.03 191.90 o -10 4 1 754.52 601.93 31.17 o -8 4 1 38.18 36.37 28.12 o -6 4 1 167.77 95.73 30.46 o -4 4 1 2802.72 2823.84 62.46 o -2 4 1 2845.31 2897.41 62.44 o 0 4 1 1930.20 2074.68 47.38 o 2 4 1 1881.35 1923.89 40.92 o 4 4 1 4.50 -42.02 52.47 o 6 4 1 1034.58 773.09 42.64 o 8 4 1 430.16 488.50 24.79 o 10 4 1 2966.79 2688.11 74.63 o 12 4 1 1311.42 1187.29 105.09 o 14 4 1 11.11 12.18 53.85 o 16 4 1 1453.01 1406.75 144.68 o 18 4 1 2.08 59.05 55.50 o 20 4 1 2094.77 2270.61 80.72 o 22 4 1 1665.57 1574.69 126.41 o 24 4 1 197.40 260.51 23.69 o 26 4 1 92.53 87.54 24.70 o 28 4 1 323.22 363.11 67.01 o 30 4 1 128.38 157.50 23.69 o 32 4 1 18.27 44.33 65.49 o 34 4 1 630.14 802.85 43.08 o 36 4 1 185.33 184.73 29.02 o 38 4 1 33.43 68.00 30.23 o 40 4 1 1.20 -40.21 42.43 o -37 5 1 233.55 292.80 27.41 o -35 5 1 7.99 -47.33 47.33 o -33 5 1 356.45 409.96 28.00 o -31 5 1 113.87 91.15 21.54 o -29 5 1 394.16 534.61 34.46 o -27 5 1 23.96 22.93 69.87 o -25 5 1 1241.92 1320.83 49.54 o -23 5 1 786.13 599.94 36.62 o -21 5 1 6.40 29.18 58.03 o -19 5 1 1576.77 1475.12 48.43 o -17 5 1 141.20 201.97 68.53 o -15 5 1 3806.39 4450.02 102.29 o -13 5 1 2081.31 2038.64 54.89 o -11 5 1 1468.05 1695.94 106.61 o -9 5 1 5664.25 5190.14 102.29 o -7 5 1 33.54 26.10 54.14 o -5 5 1 2050.51 1939.64 49.54 o -3 5 1 45.86 3.34 43.18 o -1 5 1 3557.12 3579.09 71.94 o 1 5 1 3479.40 3424.06 71.94 o 3 5 1 41.32 19.15 62.86 o 5 5 1 1771.11 1660.26 49.54 o 7 5 1 386.15 360.36 30.15 o 9 5 1 4901.32 5107.47 124.89 o 11 5 1 130.52 114.73 21.54 o 13 5 1 1514.05 1613.35 49.76 o 15 5 1 1021.57 911.07 46.27 o 17 5 1 137.19 133.24 59.40 o 19 5 1 501.51 510.02 38.07 o 21 5 1 69.33 -13.11 42.64 o 23 5 1 952.69 1017.51 49.54 o 25 5 1 56.68 16.46 61.36 o 27 5 1 163.10 176.56 30.46 o 29 5 1 218.01 275.36 25.34 o 31 5 1 59.57 99.39 35.03 o 33 5 1 202.34 247.67 26.86 o 35 5 1 0.97 -29.68 29.68 o 37 5 1 132.17 106.93 19.71 o -32 6 1 37.67 -45.69 67.01 o -30 6 1 178.82 21.32 76.15 o -28 6 1 87.20 100.52 24.37 o -26 6 1 484.25 450.81 42.64 o -24 6 1 66.91 60.92 91.38 o -22 6 1 474.51 499.54 48.74 o -20 6 1 6.49 -48.74 82.24 o -18 6 1 423.34 592.27 41.12 o -16 6 1 716.98 833.08 49.54 o -14 6 1 316.07 353.40 37.65 o -12 6 1 5974.38 5918.08 129.65 o -10 6 1 2335.21 2203.17 61.36 o -8 6 1 319.93 341.55 28.13 o -6 6 1 1553.98 1571.54 147.73 o -4 6 1 31.54 -0.50 72.13 o -2 6 1 362.02 333.60 36.62 o 0 6 1 329.61 360.69 36.62 o 2 6 1 2306.10 2315.27 60.31 o 4 6 1 572.10 630.71 76.15 o 6 6 1 235.42 248.14 38.07 o 8 6 1 37.50 60.52 34.47 o 10 6 1 1829.39 1672.30 49.54 o 12 6 1 2905.11 3037.02 83.76 o 14 6 1 30.76 30.66 44.17 o 16 6 1 2291.00 2020.51 61.36 o 18 6 1 865.67 795.75 41.64 o 20 6 1 48.39 41.20 31.03 o 22 6 1 46.57 112.12 22.54 o 24 6 1 11.63 0.00 51.78 o 26 6 1 195.28 226.21 28.00 o 28 6 1 29.22 53.61 20.28 o 30 6 1 107.96 120.49 21.54 o 32 6 1 25.76 20.93 71.58 o -25 7 1 147.38 191.90 36.55 o -23 7 1 36.11 94.43 30.46 o -21 7 1 165.29 140.12 33.51 o -19 7 1 132.44 100.52 39.60 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