#------------------------------------------------------------------------------ #$Date: 2016-04-02 21:25:23 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180782 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/13/2011305.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_2011305_Fobs loop_ _publ_author_name 'Boryczka, Stanis\/law' 'Steiner, Thomas' _publ_section_title ; Hydrogen bonding in two salts of 3-methylthio-4-(propargylthio)quinoline ; _journal_issue 9 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1139 _journal_page_last 1141 _journal_volume 56 _journal_year 2000 _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 111.670 _cell_angle_gamma 90.000 _cell_length_a 19.4300 _cell_length_b 5.3380 _cell_length_c 36.6590 _exptl_crystal_F_000 1664.00 _reflns_d_resolution_high 0.7686 _cod_data_source_file de1147IIIsup3.hkl _cod_data_source_block III #BEGIN Tags that were not found in dictionaries: _shelx_title ' BS172 trichloressigsaeure aus MeOH, yellow needle 1.20*0.15*0.10' _shelx_refln_list_code 4 _shelx_f_calc_maximum 463.01 _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 2.95 7.18 6.22 o 4 0 0 126888.41 123365.25 2676.89 o 6 0 0 79.75 4.72 16.94 o 8 0 0 26.59 107.37 22.69 o 10 0 0 955.08 942.10 103.27 o 12 0 0 35104.57 33424.82 2357.13 o 14 0 0 286.22 341.16 30.75 o 16 0 0 64.45 37.97 25.47 o 18 0 0 54.11 73.86 36.82 o 20 0 0 459.56 515.52 89.61 o 22 0 0 0.24 -9.72 55.34 o 1 1 0 29.84 43.54 16.44 o 3 1 0 51392.52 58601.30 852.55 o 5 1 0 123904.96 129638.19 2982.53 o 7 1 0 3930.30 4387.19 188.25 o 9 1 0 2312.17 2675.10 207.46 o 11 1 0 23.49 23.39 18.01 o 13 1 0 219.67 234.32 23.15 o 15 1 0 132.39 140.82 21.28 o 17 1 0 3965.39 3389.47 111.74 o 19 1 0 7.79 -28.99 28.99 o 21 1 0 161.95 229.32 26.36 o 23 1 0 21.25 -63.44 63.44 o 0 2 0 89776.09 91173.62 418.17 o 2 2 0 993.69 1210.12 43.04 o 4 2 0 1631.21 2153.68 104.66 o 6 2 0 3.16 -32.42 32.42 o 8 2 0 8927.62 9925.63 428.13 o 10 2 0 802.88 915.49 54.03 o 12 2 0 5822.85 6015.75 308.19 o 14 2 0 437.44 519.79 47.48 o 16 2 0 9.72 -7.10 31.48 o 18 2 0 560.33 727.05 102.11 o 20 2 0 262.57 264.65 32.58 o 22 2 0 198.17 232.46 36.82 o 1 3 0 6663.44 6560.20 374.41 o 3 3 0 461.75 455.10 58.35 o 5 3 0 6620.90 6717.44 105.93 o 7 3 0 3195.45 3476.83 230.85 o 9 3 0 531.43 428.15 36.51 o 11 3 0 4015.20 4286.01 118.09 o 13 3 0 439.29 432.93 39.42 o 15 3 0 1103.71 1086.80 76.31 o 17 3 0 408.16 590.34 76.87 o 19 3 0 124.83 171.47 33.56 o 21 3 0 206.12 242.38 42.84 o 0 4 0 1740.45 1599.05 92.62 o 2 4 0 388.46 424.16 42.29 o 4 4 0 9.01 5.56 28.99 o 6 4 0 1684.61 1436.75 75.06 o 8 4 0 33.43 3.85 95.86 o 10 4 0 11.68 -47.81 47.81 o 12 4 0 564.83 638.38 57.79 o 14 4 0 974.43 1044.91 141.94 o 16 4 0 179.69 210.13 32.25 o 18 4 0 2968.52 3259.29 386.45 o 1 5 0 2025.23 2138.66 93.90 o 3 5 0 727.86 613.54 110.68 o 5 5 0 40.20 4.40 79.19 o 7 5 0 443.39 417.84 39.69 o 9 5 0 214.25 161.93 28.49 o 11 5 0 225.79 304.01 117.39 o 13 5 0 1454.93 1594.06 102.48 o 15 5 0 0.45 -64.67 64.67 o 0 6 0 9.28 25.93 43.53 o 2 6 0 56.10 38.13 39.35 o 4 6 0 6.76 26.86 25.21 o 6 6 0 81.61 45.28 28.93 o 8 6 0 110.89 114.84 30.15 o 10 6 0 257.40 265.32 36.02 o -23 1 1 27.31 -10.65 42.14 o -21 1 1 11.09 18.52 37.05 o -19 1 1 242.75 192.65 40.29 o -17 1 1 29.47 20.84 34.73 o -15 1 1 100.74 160.23 29.64 o -13 1 1 4860.13 5278.30 150.50 o -11 1 1 1111.21 1232.28 75.02 o -9 1 1 6127.58 6122.98 129.20 o -7 1 1 6370.38 7918.38 129.20 o -5 1 1 2664.50 3177.26 82.43 o -3 1 1 11010.89 13422.66 126.89 o -1 1 1 9262.13 11316.53 102.81 o 1 1 1 15744.86 17350.59 130.59 o 3 1 1 15291.51 16319.29 145.41 o 5 1 1 54241.05 55375.84 314.90 o 7 1 1 3101.31 3137.90 93.08 o 9 1 1 4363.70 4038.14 109.75 o 11 1 1 417.85 376.49 43.07 o 13 1 1 1458.38 1160.50 82.89 o 15 1 1 4.62 -6.02 61.13 o 17 1 1 429.69 349.17 42.60 o 19 1 1 6.46 -24.54 41.22 o 21 1 1 14.04 -37.51 37.51 o 23 1 1 30.12 128.74 43.07 o -22 2 1 103.13 134.30 41.22 o -20 2 1 8.30 0.00 36.58 o -18 2 1 777.79 822.91 87.99 o -16 2 1 60.27 69.46 34.73 o -14 2 1 646.26 843.75 84.28 o -12 2 1 2096.23 2291.83 108.83 o -10 2 1 4717.79 5338.96 141.71 o -8 2 1 529.85 685.37 67.61 o -6 2 1 2045.00 2327.03 83.36 o -4 2 1 17792.80 20472.74 203.76 o -2 2 1 3016.35 3033.24 83.82 o 0 2 1 108.95 26.40 23.62 o 2 2 1 70.29 110.22 22.69 o 4 2 1 34252.59 34571.06 288.04 o 6 2 1 34.67 39.36 23.15 o 8 2 1 53576.93 50603.23 407.06 o 10 2 1 32.94 41.22 27.32 o 12 2 1 1719.43 1645.82 106.51 o 14 2 1 2327.22 2121.42 117.62 o 16 2 1 611.19 449.66 50.01 o 18 2 1 27.50 -8.34 73.63 o 20 2 1 169.16 167.64 37.51 o 22 2 1 53.06 74.09 42.14 o -21 3 1 5.88 -84.28 84.28 o -19 3 1 132.27 206.54 46.77 o -17 3 1 0.04 -58.35 75.02 o -15 3 1 14.45 -37.05 66.22 o -13 3 1 5607.41 6131.31 188.94 o -11 3 1 1441.93 1750.94 109.29 o -9 3 1 2503.33 2788.73 117.62 o -7 3 1 273.86 314.90 36.58 o -5 3 1 320.84 393.16 49.55 o -3 3 1 9.05 -15.28 46.31 o -1 3 1 12826.04 13408.77 199.59 o 1 3 1 7268.21 7400.64 148.65 o 3 3 1 1859.94 1988.05 93.08 o 5 3 1 15.08 -4.17 50.48 o 7 3 1 971.79 854.86 83.82 o 9 3 1 820.40 619.61 62.52 o 11 3 1 143.24 141.24 35.19 o 15 3 1 232.16 180.61 37.51 o 17 3 1 98.44 -8.34 68.07 o 19 3 1 141.95 191.72 47.70 o -18 4 1 14.72 -100.49 100.49 o -16 4 1 30.23 -9.26 45.38 o -14 4 1 496.64 611.74 81.50 o -12 4 1 1044.30 1069.74 103.27 o -10 4 1 1357.32 1348.05 107.44 o -8 4 1 1993.84 2220.05 123.18 o -6 4 1 3238.63 3254.13 137.07 o -4 4 1 5646.87 6559.21 172.27 o -2 4 1 53.74 83.36 31.03 o 0 4 1 31.06 -61.59 61.59 o 2 4 1 1243.96 1231.82 88.91 o 4 4 1 1638.21 1612.94 103.27 o 6 4 1 472.89 438.55 51.87 o 8 4 1 1896.79 1376.77 118.55 o 10 4 1 0.21 -47.70 68.07 o 12 4 1 203.23 134.76 37.51 o 14 4 1 145.71 116.24 41.22 o 16 4 1 41.86 -82.89 82.89 o 18 4 1 88.98 71.32 50.94 o -15 5 1 356.54 323.24 50.48 o -13 5 1 2.99 -74.56 102.34 o -11 5 1 146.58 128.74 43.07 o -9 5 1 28.60 -16.21 71.78 o -7 5 1 11.13 -75.02 75.02 o -5 5 1 35.13 35.66 35.66 o -3 5 1 18.69 20.84 34.73 o -1 5 1 3170.98 2895.24 143.09 o 1 5 1 1196.56 1221.17 109.29 o 3 5 1 289.41 292.21 41.68 o 5 5 1 500.33 411.22 50.48 o 7 5 1 9.55 -30.56 60.66 o 9 5 1 7.07 -56.50 72.71 o 11 5 1 1672.91 1512.45 138.93 o 13 5 1 450.32 432.99 47.24 o 15 5 1 455.59 532.55 61.59 o -10 6 1 503.02 547.84 60.66 o -8 6 1 0.56 67.61 48.16 o -6 6 1 499.90 590.44 64.37 o -4 6 1 35.87 44.46 44.46 o -2 6 1 1.54 -69.93 78.73 o 0 6 1 75.35 104.66 43.53 o 2 6 1 46.25 -61.59 79.19 o 4 6 1 173.12 188.48 44.92 o 6 6 1 67.88 120.40 46.31 o 8 6 1 1.89 9.72 38.90 o 10 6 1 14.47 50.94 40.75 o -22 0 2 271.02 209.78 47.70 o -20 0 2 577.38 482.54 50.01 o -18 0 2 4.94 -36.12 64.83 o -16 0 2 125.69 122.72 30.56 o -14 0 2 6162.94 5257.92 155.60 o -12 0 2 451.94 396.41 51.87 o -10 0 2 30772.30 27917.38 268.13 o -8 0 2 601.23 680.74 54.18 o -4 0 2 2185.49 2096.41 51.40 o -2 0 2 4486.81 4182.63 46.31 o 2 0 2 7.22 5.09 11.58 o 4 0 2 31238.74 32861.33 197.74 o 8 0 2 9125.66 9769.35 150.50 o 10 0 2 5848.70 5627.47 132.91 o 12 0 2 8654.74 8374.98 181.07 o 14 0 2 509.98 472.35 66.68 o 16 0 2 370.63 425.12 45.85 o 18 0 2 84.13 68.54 37.97 o 20 0 2 231.33 333.89 52.79 o 22 0 2 947.78 1205.89 130.59 o -23 1 2 320.57 279.71 51.87 o -21 1 2 47.76 -81.97 81.97 o -19 1 2 34.00 -47.70 71.32 o -17 1 2 190.52 150.50 34.27 o -15 1 2 1403.86 1725.47 105.12 o -13 1 2 6247.97 6450.84 163.01 o -11 1 2 1752.75 2018.15 90.30 o -9 1 2 28612.54 31223.38 281.10 o -7 1 2 1325.23 1439.75 66.22 o -5 1 2 214377.59 231297.23 1323.97 o -3 1 2 30612.19 32250.05 194.03 o -1 1 2 3263.47 2801.23 56.50 o 1 1 2 11600.47 11834.73 108.36 o 3 1 2 18170.91 20056.89 160.69 o 5 1 2 24939.06 26398.91 211.63 o 7 1 2 38919.52 38535.11 290.82 o 9 1 2 2796.73 2890.14 98.18 o 11 1 2 43.08 22.23 26.40 o 13 1 2 70.33 47.70 26.40 o 15 1 2 946.93 970.17 87.06 o 17 1 2 1255.79 1129.94 108.83 o 19 1 2 1324.55 1295.73 117.16 o 21 1 2 271.92 306.10 47.70 o -22 2 2 61.10 30.56 40.75 o -20 2 2 5.47 -18.06 81.04 o -18 2 2 280.60 315.83 47.24 o -16 2 2 500.29 488.10 62.05 o -14 2 2 424.23 440.40 53.72 o -12 2 2 2723.06 2907.74 117.62 o -10 2 2 6101.65 6097.97 148.65 o -8 2 2 6104.99 6767.13 144.95 o -6 2 2 93.66 94.93 22.23 o -4 2 2 3816.61 3653.32 95.86 o -2 2 2 11475.06 11976.90 148.19 o 0 2 2 8323.97 8928.38 127.35 o 2 2 2 17838.81 20022.16 193.57 o 4 2 2 38.65 72.24 23.15 o 6 2 2 21951.59 22331.12 235.25 o 8 2 2 11122.36 11286.89 189.87 o 10 2 2 9623.12 9473.89 185.70 o 12 2 2 3039.82 2873.94 124.57 o 14 2 2 12.22 -25.01 62.98 o 16 2 2 128.63 174.12 36.12 o 18 2 2 0.98 -25.01 74.56 o 20 2 2 26.18 -75.48 75.48 o 22 2 2 7.86 -85.67 85.67 o -21 3 2 237.89 271.83 52.33 o -19 3 2 58.26 18.52 46.31 o -17 3 2 2.61 -8.34 74.09 o -15 3 2 33.10 65.76 36.58 o -13 3 2 1450.40 1522.64 109.75 o -11 3 2 1010.19 1192.46 96.79 o -9 3 2 1737.80 1797.72 96.32 o -7 3 2 4355.92 4304.88 131.52 o -5 3 2 1915.74 2083.91 94.93 o -3 3 2 3837.35 3905.70 111.14 o -1 3 2 11631.77 12066.27 185.70 o 1 3 2 2897.44 2775.76 100.95 o 3 3 2 30.53 -43.07 47.24 o 5 3 2 3493.93 3629.70 119.01 o 7 3 2 7811.44 7872.07 169.49 o 9 3 2 4753.32 4357.21 148.19 o 11 3 2 473.37 453.83 53.72 o 13 3 2 3768.09 3396.30 155.14 o 15 3 2 13.81 -68.54 68.54 o 17 3 2 14.99 -51.87 69.00 o 19 3 2 1044.57 1059.09 126.42 o -18 4 2 13.50 89.38 49.55 o -16 4 2 662.01 627.95 80.58 o -14 4 2 6.93 0.00 40.29 o -12 4 2 578.67 490.88 58.81 o -10 4 2 639.38 700.19 80.11 o -8 4 2 511.82 397.79 55.11 o -6 4 2 72.84 45.38 34.27 o -4 4 2 3506.98 3688.05 134.76 o -2 4 2 126.30 145.87 31.03 o 0 4 2 471.04 464.48 56.96 o 2 4 2 3860.27 3762.61 131.52 o 4 4 2 995.87 1046.58 87.52 o 6 4 2 3615.49 3405.10 139.85 o 8 4 2 3006.68 2905.89 132.44 o 10 4 2 52.15 69.00 34.27 o 12 4 2 48.87 -68.54 68.54 o 14 4 2 76.89 67.15 42.14 o 16 4 2 1156.57 931.74 102.34 o 18 4 2 15.70 51.87 51.87 o -15 5 2 169.00 241.27 50.48 o -13 5 2 626.80 573.31 64.83 o -11 5 2 647.52 778.45 94.01 o -9 5 2 166.22 239.42 39.83 o -7 5 2 511.65 563.12 75.02 o -5 5 2 133.66 128.74 35.66 o -3 5 2 621.79 658.98 76.41 o -1 5 2 389.02 382.51 41.22 o 1 5 2 335.60 294.53 48.16 o 3 5 2 12.84 -69.93 69.93 o 5 5 2 905.52 748.82 94.47 o 7 5 2 214.24 214.41 38.44 o 9 5 2 106.95 122.26 40.75 o 11 5 2 20.43 -79.19 79.19 o 13 5 2 499.64 514.03 56.96 o 15 5 2 7.33 72.71 41.22 o -12 6 2 996.79 1149.39 139.85 o -10 6 2 963.06 1245.25 131.52 o -8 6 2 584.14 567.29 76.87 o -6 6 2 838.80 977.58 101.42 o -4 6 2 139.82 125.03 44.92 o -2 6 2 909.11 782.16 96.79 o 0 6 2 1179.84 1259.60 122.26 o 2 6 2 66.79 61.59 35.19 o 4 6 2 302.30 252.85 44.92 o 6 6 2 442.29 411.22 56.03 o 8 6 2 632.04 665.00 87.99 o 10 6 2 197.07 196.35 51.40 o -23 1 3 343.59 338.98 51.40 o -21 1 3 265.51 162.08 44.92 o -19 1 3 325.51 352.87 47.24 o -17 1 3 42.05 -33.81 67.61 o -15 1 3 1475.86 1447.16 104.20 o -13 1 3 230.74 254.24 34.27 o -11 1 3 44.25 20.38 24.54 o -9 1 3 84.16 102.34 26.40 o -7 1 3 1523.02 1516.16 68.07 o -5 1 3 1591.87 1944.05 70.39 o -3 1 3 33280.69 37886.32 210.71 o -1 1 3 62980.71 67477.30 270.44 o 1 1 3 5184.44 5496.88 79.19 o 3 1 3 43025.01 46349.29 253.77 o 5 1 3 21542.50 22102.82 197.28 o 7 1 3 14163.87 15227.79 183.38 o 9 1 3 131.80 67.15 25.93 o 11 1 3 8129.53 7687.76 167.64 o 13 1 3 269.42 226.91 32.42 o 15 1 3 376.30 279.24 37.97 o 17 1 3 63.91 22.23 37.05 o 19 1 3 84.18 -42.60 76.41 o 21 1 3 36.99 -9.72 87.52 o -22 2 3 63.78 202.83 40.75 o -20 2 3 64.04 -26.86 89.38 o -18 2 3 0.11 -7.87 31.49 o -16 2 3 3964.76 4381.29 163.47 o -14 2 3 57.24 88.45 29.64 o -12 2 3 1603.56 1384.64 96.32 o -10 2 3 2669.88 3139.75 112.53 o -8 2 3 1553.46 1890.33 88.45 o -6 2 3 4689.79 5196.80 116.70 o -4 2 3 133.20 306.57 35.66 o -2 2 3 838.37 897.01 57.42 o 0 2 3 96.11 -36.58 46.31 o 2 2 3 30097.58 32075.46 250.53 o 4 2 3 2666.95 2820.22 88.91 o 6 2 3 13641.72 13834.81 193.11 o 8 2 3 2395.80 2299.24 97.25 o 10 2 3 2021.88 2030.65 99.56 o 12 2 3 468.49 392.70 50.01 o 14 2 3 37.49 -31.95 63.91 o 16 2 3 199.33 199.13 37.05 o 18 2 3 335.77 312.59 42.14 o 20 2 3 146.14 172.73 48.16 o -21 3 3 17.49 10.19 41.68 o -19 3 3 732.94 959.52 119.94 o -17 3 3 1002.80 1112.81 114.38 o -15 3 3 146.61 115.77 36.12 o -13 3 3 322.18 249.61 38.44 o -11 3 3 2169.39 2113.54 113.46 o -9 3 3 1.57 -60.20 60.20 o -7 3 3 7913.97 8483.81 175.97 o -5 3 3 0.05 12.50 24.54 o -3 3 3 5633.26 6069.72 138.46 o -1 3 3 3185.02 3104.09 104.66 o 1 3 3 262.50 313.51 45.38 o 3 3 3 1176.06 998.89 71.78 o 5 3 3 3400.56 3067.97 112.53 o 7 3 3 283.70 320.92 38.44 o 9 3 3 2214.03 2263.12 112.99 o 11 3 3 1120.95 982.68 90.77 o 13 3 3 33.19 61.59 34.27 o 15 3 3 27.99 -38.90 69.93 o 17 3 3 59.40 43.99 35.19 o 19 3 3 40.06 49.09 39.36 o -18 4 3 68.38 59.28 49.55 o -16 4 3 147.70 231.54 44.46 o -14 4 3 155.06 184.77 40.29 o -12 4 3 5.30 14.36 36.58 o -10 4 3 151.43 185.70 33.34 o -8 4 3 1983.62 1950.53 115.77 o -6 4 3 1452.54 1663.88 102.34 o -4 4 3 797.31 813.19 80.58 o -2 4 3 2192.57 2114.01 109.75 o 0 4 3 745.30 695.56 77.80 o 2 4 3 993.15 926.64 84.75 o 4 4 3 83.66 33.34 33.34 o 6 4 3 4996.87 4992.11 164.86 o 8 4 3 2389.84 2085.29 121.33 o 10 4 3 0.33 -62.98 62.98 o 12 4 3 143.25 53.72 38.44 o 14 4 3 871.53 757.15 93.54 o 16 4 3 10.42 28.25 37.51 o 18 4 3 614.17 501.99 73.17 o -15 5 3 952.03 1059.09 129.67 o -13 5 3 304.39 376.96 45.85 o -11 5 3 205.94 170.42 42.60 o -9 5 3 453.02 635.36 79.65 o -7 5 3 151.36 224.60 37.51 o -5 5 3 968.44 1144.30 107.44 o -3 5 3 1626.71 1574.97 125.03 o -1 5 3 2387.11 2629.89 137.07 o 1 5 3 1329.11 1286.93 117.16 o 3 5 3 438.25 302.86 56.50 o 5 5 3 82.70 94.93 36.58 o 7 5 3 50.74 77.34 38.44 o 9 5 3 474.32 469.57 57.89 o 11 5 3 461.85 399.18 44.46 o 13 5 3 12.66 -19.45 38.44 o 15 5 3 59.91 -52.33 83.82 o -12 6 3 11.97 -96.32 96.32 o -10 6 3 17.18 20.38 50.48 o -8 6 3 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