#------------------------------------------------------------------------------ #$Date: 2016-04-02 23:57:48 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180931 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/11/2201113.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_2201113_Fobs loop_ _publ_author_name 'Kansikas, Jarno' 'Sipil\"a, Kaija' _publ_section_title ; 2-(Phenanthren-9-ylthiomethylthio)tetrahydropyran at 193K ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o600 _journal_page_last o602 _journal_volume 58 _journal_year 2002 _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 99.420 _cell_angle_gamma 90.000 _cell_length_a 12.7930 _cell_length_b 14.8900 _cell_length_c 8.9570 _exptl_crystal_F_000 720.00 _reflns_d_resolution_high 0.8324 _cod_data_source_file cv6107Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 333m in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 191.19 _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 0 530.15 496.48 21.57 o 2 0 0 2067.90 1724.79 141.76 o 3 0 0 47.29 58.39 6.54 o 4 0 0 686.25 698.21 98.55 o 5 0 0 200.77 132.49 21.43 o 6 0 0 13102.21 12484.68 2263.64 o 7 0 0 1135.16 1192.83 255.83 o 8 0 0 1350.34 1317.00 324.43 o 9 0 0 4.45 -4.73 6.01 o 10 0 0 105.60 110.93 27.52 o 11 0 0 606.92 574.82 136.67 o 12 0 0 1.80 3.50 6.33 o 13 0 0 715.18 726.73 136.43 o 14 0 0 90.20 77.67 3.63 o 15 0 0 167.90 188.86 24.97 o 1 1 0 756.37 723.77 116.39 o 2 1 0 4764.34 4004.02 214.65 o 3 1 0 942.28 798.09 10.33 o 4 1 0 285.27 253.42 22.83 o 5 1 0 1799.68 1679.71 255.70 o 6 1 0 1711.65 1671.67 275.50 o 7 1 0 459.11 429.01 95.73 o 8 1 0 118.09 109.14 16.85 o 9 1 0 133.32 155.59 31.56 o 10 1 0 390.88 341.64 86.74 o 11 1 0 197.83 217.08 52.28 o 12 1 0 30.85 32.63 3.82 o 13 1 0 19.41 24.56 4.19 o 14 1 0 76.40 75.96 10.65 o 15 1 0 0.27 0.33 6.99 o 1 2 0 4010.91 4685.47 142.18 o 2 2 0 14676.18 10560.00 2764.00 o 3 2 0 20.29 24.06 1.81 o 4 2 0 2480.39 2214.57 41.18 o 5 2 0 663.61 550.24 37.59 o 6 2 0 3379.38 3057.46 413.27 o 7 2 0 162.35 160.95 35.85 o 8 2 0 585.01 551.41 120.32 o 9 2 0 46.65 36.63 8.75 o 10 2 0 160.25 170.87 40.49 o 11 2 0 1179.36 1270.13 288.52 o 12 2 0 286.05 295.71 55.18 o 13 2 0 750.25 750.58 137.49 o 14 2 0 104.77 130.01 33.85 o 1 3 0 365.39 370.60 66.75 o 2 3 0 3042.63 2774.88 521.31 o 3 3 0 3193.14 2618.89 281.01 o 4 3 0 1210.57 1080.14 29.21 o 5 3 0 139.37 109.79 2.76 o 6 3 0 128.46 104.14 8.96 o 7 3 0 506.78 448.68 68.60 o 8 3 0 1614.12 1406.66 228.41 o 9 3 0 670.74 593.90 122.43 o 10 3 0 27.07 15.76 5.25 o 11 3 0 2.16 -6.96 6.96 o 12 3 0 1.31 -1.00 6.41 o 13 3 0 83.78 128.50 21.09 o 14 3 0 298.42 326.83 56.87 o 0 4 0 3189.52 3998.28 19.19 o 1 4 0 906.80 1047.12 135.22 o 2 4 0 365.72 354.78 72.21 o 3 4 0 1199.92 1014.22 127.12 o 4 4 0 257.28 249.41 14.74 o 5 4 0 0.00 5.76 3.48 o 6 4 0 9.22 21.30 6.67 o 7 4 0 534.08 439.81 38.39 o 8 4 0 64.42 72.62 19.30 o 9 4 0 78.04 67.38 13.37 o 10 4 0 19.43 15.64 3.65 o 11 4 0 37.28 37.84 7.86 o 12 4 0 8.37 -1.32 6.49 o 13 4 0 112.84 148.84 26.92 o 14 4 0 21.01 14.54 4.40 o 1 5 0 94.27 145.19 7.57 o 2 5 0 2003.56 1923.84 359.89 o 3 5 0 1481.84 1235.41 181.54 o 4 5 0 66.48 80.75 8.54 o 5 5 0 224.17 174.98 8.44 o 6 5 0 6.74 3.32 3.19 o 7 5 0 71.42 68.45 6.67 o 8 5 0 2230.19 1971.61 204.05 o 9 5 0 130.60 134.52 20.12 o 10 5 0 170.06 145.12 36.20 o 11 5 0 287.73 283.25 69.26 o 12 5 0 2.59 0.85 4.27 o 13 5 0 205.17 204.17 36.49 o 14 5 0 419.61 425.07 81.81 o 0 6 0 1939.49 2353.46 19.19 o 1 6 0 216.55 239.79 14.95 o 2 6 0 44.78 41.18 9.44 o 3 6 0 223.73 202.88 41.34 o 4 6 0 4.87 5.63 2.59 o 5 6 0 2175.38 1909.22 114.60 o 6 6 0 1178.20 940.89 27.81 o 7 6 0 57.05 56.78 3.95 o 8 6 0 31.06 32.56 4.88 o 9 6 0 1073.61 1073.23 134.56 o 10 6 0 154.65 152.12 28.45 o 11 6 0 324.25 315.32 71.39 o 12 6 0 18.44 26.66 10.89 o 13 6 0 43.53 45.56 12.60 o 14 6 0 21.54 24.59 5.46 o 1 7 0 55.38 68.53 2.78 o 2 7 0 181.54 210.28 42.52 o 3 7 0 118.95 101.34 8.78 o 4 7 0 0.43 -0.77 2.68 o 5 7 0 437.01 406.28 39.86 o 6 7 0 119.68 113.60 3.58 o 7 7 0 108.86 87.50 3.93 o 8 7 0 924.66 829.81 84.65 o 9 7 0 752.34 695.64 94.30 o 10 7 0 28.76 28.69 7.54 o 11 7 0 7.93 11.94 7.49 o 12 7 0 130.64 144.88 24.54 o 13 7 0 25.31 31.88 7.36 o 0 8 0 2281.24 2958.77 25.94 o 1 8 0 574.54 748.32 15.34 o 2 8 0 2125.91 2702.59 424.21 o 3 8 0 510.00 581.42 106.06 o 4 8 0 198.73 214.90 28.63 o 5 8 0 317.29 271.28 16.27 o 6 8 0 402.83 352.05 16.21 o 7 8 0 39.41 25.23 3.71 o 8 8 0 2324.99 2126.09 139.41 o 9 8 0 35.69 36.75 4.75 o 10 8 0 110.60 104.83 8.17 o 11 8 0 191.36 200.77 35.64 o 12 8 0 75.73 83.46 15.79 o 13 8 0 60.67 75.38 18.96 o 1 9 0 722.18 906.43 78.75 o 2 9 0 494.07 560.46 67.99 o 3 9 0 423.78 429.18 59.69 o 4 9 0 56.96 64.29 15.61 o 5 9 0 38.59 37.69 8.81 o 6 9 0 62.15 57.24 4.40 o 7 9 0 258.97 226.92 6.59 o 8 9 0 537.35 505.58 24.44 o 9 9 0 198.93 198.70 30.50 o 10 9 0 28.00 23.32 3.86 o 11 9 0 163.30 166.20 30.61 o 12 9 0 151.21 163.30 26.97 o 0 10 0 731.28 992.58 19.30 o 1 10 0 3.14 2.69 5.87 o 2 10 0 918.04 1259.74 137.49 o 3 10 0 368.08 450.09 61.14 o 4 10 0 22.39 26.22 17.22 o 5 10 0 178.45 163.97 16.93 o 6 10 0 593.09 548.15 31.00 o 7 10 0 2.93 2.65 4.76 o 8 10 0 337.80 356.74 12.89 o 9 10 0 300.26 279.80 24.54 o 10 10 0 9.97 14.70 8.70 o 11 10 0 71.03 68.56 13.84 o 12 10 0 1.69 1.68 6.30 o 1 11 0 102.84 126.81 13.18 o 2 11 0 163.35 228.81 20.88 o 3 11 0 46.75 59.36 4.06 o 4 11 0 25.76 27.80 7.86 o 5 11 0 21.88 23.58 13.21 o 6 11 0 239.09 230.46 5.48 o 7 11 0 281.60 285.00 5.89 o 8 11 0 47.64 56.87 4.19 o 9 11 0 93.37 103.51 13.74 o 10 11 0 1.13 -5.76 5.76 o 11 11 0 109.34 107.47 22.38 o 0 12 0 64.09 102.08 6.22 o 1 12 0 2.23 -4.80 6.72 o 2 12 0 92.04 130.37 13.50 o 3 12 0 175.65 184.59 14.29 o 4 12 0 585.65 604.24 48.06 o 5 12 0 2.84 -1.77 14.58 o 6 12 0 118.35 111.25 4.61 o 7 12 0 93.48 102.29 4.62 o 8 12 0 3.81 5.89 4.50 o 9 12 0 136.97 136.50 6.49 o 10 12 0 55.93 64.16 11.18 o 11 12 0 80.08 88.68 17.45 o 1 13 0 15.01 21.78 3.94 o 2 13 0 8.37 -0.61 7.49 o 3 13 0 18.04 21.27 3.97 o 4 13 0 0.03 -0.94 15.95 o 5 13 0 0.05 -3.08 6.80 o 6 13 0 13.00 12.49 3.91 o 7 13 0 44.26 41.55 3.99 o 8 13 0 82.74 87.70 5.98 o 9 13 0 27.00 24.73 3.41 o 10 13 0 2.07 -1.42 4.53 o 0 14 0 66.21 66.38 6.75 o 1 14 0 219.68 297.40 8.78 o 2 14 0 35.89 36.23 4.17 o 3 14 0 2.13 1.63 4.81 o 4 14 0 25.13 33.80 4.10 o 5 14 0 27.60 34.30 5.22 o 6 14 0 8.32 11.69 3.54 o 7 14 0 148.26 126.62 4.47 o 8 14 0 0.08 -5.22 5.22 o 9 14 0 134.77 132.69 9.39 o 1 15 0 81.20 79.88 5.85 o 2 15 0 0.08 -6.05 7.86 o 3 15 0 112.24 126.01 8.52 o 4 15 0 0.37 -6.50 6.50 o 5 15 0 3.94 -2.43 5.98 o 6 15 0 152.61 141.06 4.40 o 7 15 0 2.03 -5.06 5.06 o 8 15 0 0.31 -0.44 4.55 o 0 16 0 8.22 9.28 5.38 o 1 16 0 107.15 98.51 4.43 o 2 16 0 0.05 -4.55 6.62 o 3 16 0 11.56 0.89 4.27 o 4 16 0 25.97 20.30 3.88 o 5 16 0 20.78 21.22 3.22 o 6 16 0 1.25 -8.21 8.44 o 1 17 0 13.23 17.33 5.25 o 2 17 0 27.32 16.19 4.03 o 3 17 0 16.35 12.15 3.22 o 4 17 0 3.82 4.25 4.01 o -15 1 1 158.37 188.62 48.11 o -14 1 1 3.31 2.50 3.93 o -13 1 1 187.45 180.54 41.44 o -12 1 1 79.44 153.45 41.79 o -11 1 1 450.03 385.34 126.81 o -10 1 1 899.48 859.30 252.98 o -9 1 1 515.49 437.68 119.85 o -8 1 1 204.72 197.68 48.93 o -7 1 1 332.45 226.27 39.28 o -6 1 1 12837.62 13298.59 2257.40 o -5 1 1 1237.28 1289.19 140.62 o -4 1 1 865.39 878.13 49.93 o -3 1 1 440.99 463.98 10.86 o -2 1 1 7081.29 8526.27 42.68 o 0 1 1 4212.96 4569.40 58.82 o 1 1 1 1952.70 1633.00 82.99 o 2 1 1 116.61 128.84 1.86 o 3 1 1 22.70 17.89 1.83 o 4 1 1 2128.50 1665.01 153.91 o 5 1 1 2889.43 2438.75 290.95 o 6 1 1 2312.10 2106.80 311.72 o 7 1 1 2820.43 2451.46 408.98 o 8 1 1 35.47 49.44 11.39 o 9 1 1 594.16 579.03 125.86 o 10 1 1 129.64 150.00 27.73 o 11 1 1 190.97 158.34 38.33 o 12 1 1 511.33 602.11 120.82 o 13 1 1 237.04 244.71 38.68 o 14 1 1 151.95 179.49 22.51 o -15 2 1 223.96 232.15 49.51 o -14 2 1 223.40 230.04 50.70 o -13 2 1 56.46 58.16 13.21 o -12 2 1 78.59 82.99 21.99 o -11 2 1 20.07 19.61 3.64 o -10 2 1 29.48 22.39 3.68 o -9 2 1 505.04 446.54 105.27 o -8 2 1 153.01 180.89 32.74 o -7 2 1 541.58 458.19 63.35 o -6 2 1 343.72 274.95 30.42 o -5 2 1 58.73 71.31 5.64 o -4 2 1 770.80 842.51 21.12 o -3 2 1 632.99 736.98 32.95 o -2 2 1 111.17 130.44 1.88 o -1 2 1 2108.00 2771.68 50.57 o 0 2 1 680.03 721.25 95.88 o 1 2 1 8619.60 6800.69 706.14 o 2 2 1 93.17 51.98 3.37 o 3 2 1 680.29 573.00 6.56 o 4 2 1 2407.21 1943.02 114.00 o 5 2 1 3840.41 3253.71 359.65 o 6 2 1 28.27 21.29 2.59 o 7 2 1 1704.99 1565.14 223.06 o 8 2 1 53.34 61.30 9.52 o 9 2 1 529.57 454.46 79.06 o 10 2 1 284.36 274.36 75.85 o 11 2 1 380.81 299.87 58.21 o 12 2 1 9.65 4.02 4.98 o 13 2 1 10.48 4.68 5.72 o 14 2 1 80.30 77.86 3.45 o -15 3 1 11.24 12.66 4.64 o -14 3 1 2.24 6.29 3.19 o -13 3 1 0.23 1.57 4.20 o -12 3 1 307.47 312.03 81.41 o -11 3 1 490.53 440.33 139.81 o -10 3 1 24.39 40.65 11.68 o -9 3 1 110.38 92.23 15.74 o -8 3 1 460.66 433.17 62.72 o -7 3 1 0.98 3.17 3.29 o -6 3 1 127.56 89.35 4.82 o -5 3 1 1226.11 1337.38 49.56 o -4 3 1 5936.54 6059.84 213.17 o -3 3 1 666.84 667.58 74.92 o -2 3 1 1447.66 1729.74 304.76 o -1 3 1 1631.08 1619.82 343.12 o 0 3 1 9809.93 9792.98 1634.03 o 1 3 1 55.69 71.92 4.27 o 2 3 1 1476.24 1123.90 16.48 o 3 3 1 239.46 199.31 4.35 o 4 3 1 354.02 270.20 5.36 o 5 3 1 2120.80 1946.59 197.01 o 6 3 1 1692.46 1514.21 168.73 o 7 3 1 242.49 190.82 22.57 o 8 3 1 1.60 1.15 3.87 o 9 3 1 9.29 9.95 5.96 o 10 3 1 245.72 224.74 53.70 o 11 3 1 99.51 113.72 18.85 o 12 3 1 0.25 7.08 12.73 o 13 3 1 177.27 188.89 29.87 o 14 3 1 60.44 79.86 6.96 o -14 4 1 598.56 655.10 167.30 o -13 4 1 19.82 26.18 6.91 o -12 4 1 72.79 76.78 21.35 o -11 4 1 27.81 39.11 7.36 o -10 4 1 508.75 461.77 138.51 o -9 4 1 2799.71 2584.40 550.60 o -8 4 1 404.91 351.13 59.11 o -7 4 1 1863.03 1777.96 223.03 o -6 4 1 1420.58 1367.40 84.07 o -5 4 1 707.18 702.78 12.39 o -4 4 1 2056.90 1949.86 174.97 o -3 4 1 1375.20 1349.64 287.28 o -2 4 1 1607.68 2039.82 48.37 o -1 4 1 4121.12 4009.71 1001.02 o 0 4 1 123.21 100.69 10.18 o 1 4 1 3535.88 3354.43 128.23 o 2 4 1 287.46 210.65 4.98 o 3 4 1 330.88 251.32 5.07 o 4 4 1 470.65 309.09 5.91 o 5 4 1 13.90 17.03 2.98 o 6 4 1 2283.14 1956.27 183.75 o 7 4 1 211.24 184.93 20.85 o 8 4 1 0.14 0.13 5.82 o 9 4 1 1570.70 1430.94 238.22 o 10 4 1 1075.10 1028.01 240.80 o 11 4 1 178.21 148.07 30.85 o 12 4 1 9.48 6.59 3.74 o 13 4 1 58.09 60.76 12.29 o 14 4 1 166.02 196.71 25.10 o -14 5 1 6.88 12.16 5.80 o -13 5 1 35.25 41.03 13.21 o -12 5 1 91.20 104.57 19.83 o -11 5 1 214.73 221.52 44.42 o -10 5 1 101.80 106.54 33.17 o -9 5 1 126.07 124.97 29.11 o -8 5 1 693.43 628.15 88.11 o -7 5 1 165.57 157.27 8.86 o -6 5 1 128.71 144.29 3.41 o -5 5 1 86.46 89.33 3.05 o -4 5 1 1477.50 1550.66 249.00 o -3 5 1 1155.34 1265.49 292.53 o -2 5 1 5795.46 5917.44 1590.72 o -1 5 1 1626.38 1813.40 234.50 o 0 5 1 254.48 389.29 33.75 o 1 5 1 7.28 9.62 2.43 o 2 5 1 11.58 3.45 2.87 o 3 5 1 1172.67 1080.30 41.36 o 4 5 1 363.85 339.52 10.33 o 5 5 1 6.36 5.24 3.30 o 6 5 1 0.15 -8.44 8.57 o 7 5 1 59.62 45.50 3.80 o 8 5 1 157.64 147.80 28.79 o 9 5 1 367.58 363.88 53.20 o 10 5 1 11.88 4.90 10.26 o 11 5 1 6.16 -5.18 6.50 o 12 5 1 50.35 40.19 7.46 o 13 5 1 13.33 11.34 3.26 o 14 5 1 0.02 4.36 2.70 o -14 6 1 171.64 206.51 64.22 o -13 6 1 188.62 201.97 56.15 o -12 6 1 98.09 116.43 30.87 o -11 6 1 255.54 259.22 59.40 o -10 6 1 8.15 11.13 6.49 o -9 6 1 570.09 505.61 105.40 o -8 6 1 96.32 98.48 11.78 o -7 6 1 860.36 809.96 71.84 o -6 6 1 5.71 6.22 2.82 o -5 6 1 382.41 423.30 47.56 o -4 6 1 143.53 122.16 10.18 o -3 6 1 2780.95 2891.76 724.49 o -2 6 1 1686.45 1823.99 407.66 o -1 6 1 153.85 119.55 12.31 o 0 6 1 42.78 62.34 7.30 o 1 6 1 57.37 68.54 8.75 o 2 6 1 2225.56 2154.83 70.39 o 3 6 1 1868.95 1754.57 44.03 o 4 6 1 1012.28 737.29 10.10 o 5 6 1 700.85 641.61 19.03 o 6 6 1 68.77 50.31 3.15 o 7 6 1 129.73 128.73 18.11 o 8 6 1 930.68 787.26 107.72 o 9 6 1 1896.00 1759.74 263.21 o 10 6 1 224.42 222.84 43.50 o 11 6 1 12.34 20.52 6.14 o 12 6 1 41.48 56.40 14.13 o 13 6 1 114.02 106.17 14.21 o -14 7 1 6.46 6.40 2.72 o -13 7 1 133.04 157.31 39.57 o -12 7 1 319.34 321.22 84.47 o -11 7 1 283.25 276.45 69.15 o -10 7 1 28.45 30.71 5.85 o -9 7 1 368.65 344.65 40.10 o -8 7 1 150.95 150.24 14.10 o -7 7 1 315.62 282.16 17.72 o -6 7 1 479.49 454.80 24.10 o -5 7 1 0.03 -5.24 5.24 o -4 7 1 16.42 7.42 3.56 o -3 7 1 174.88 224.87 61.69 o -2 7 1 795.84 872.89 188.58 o -1 7 1 10.11 3.58 5.77 o 0 7 1 155.73 220.26 23.96 o 1 7 1 1744.80 1979.91 158.92 o 2 7 1 463.78 391.68 30.05 o 3 7 1 1008.48 1080.17 22.46 o 4 7 1 7.20 6.09 3.42 o 5 7 1 47.68 47.53 3.09 o 6 7 1 285.33 236.40 7.20 o 7 7 1 1436.71 1275.47 91.40 o 8 7 1 88.19 71.22 5.62 o 9 7 1 241.99 230.04 36.96 o 10 7 1 9.00 10.17 7.33 o 11 7 1 33.76 40.68 4.05 o 12 7 1 289.22 321.35 51.28 o 13 7 1 127.54 159.93 32.22 o -13 8 1 125.58 151.42 43.18 o -12 8 1 4.10 4.53 4.28 o -11 8 1 361.00 342.97 80.54 o -10 8 1 0.05 -3.96 8.78 o -9 8 1 187.39 217.48 33.40 o -8 8 1 30.22 25.39 3.97 o -7 8 1 72.82 68.98 4.07 o -6 8 1 731.88 733.63 53.60 o -5 8 1 944.95 904.03 108.78 o -4 8 1 47.49 65.34 14.66 o -3 8 1 1112.76 1230.64 289.08 o -2 8 1 148.51 172.50 18.88 o -1 8 1 107.63 144.88 14.45 o 0 8 1 990.63 1263.07 57.24 o 1 8 1 226.39 239.48 28.26 o 2 8 1 1319.33 1481.94 110.01 o 3 8 1 200.07 220.43 10.89 o 4 8 1 144.56 114.86 3.61 o 5 8 1 18.58 21.00 6.27 o 6 8 1 363.21 307.73 6.22 o 7 8 1 0.32 5.42 4.49 o 8 8 1 425.65 392.91 25.10 o 9 8 1 111.08 87.18 8.33 o 10 8 1 134.77 122.27 24.54 o 11 8 1 52.95 65.93 7.67 o 12 8 1 11.03 11.40 3.31 o 13 8 1 80.65 112.88 15.08 o -13 9 1 8.41 15.80 4.06 o -12 9 1 148.35 153.61 37.12 o -11 9 1 9.79 9.75 4.67 o -10 9 1 274.40 266.45 41.58 o -9 9 1 1130.62 1124.49 143.81 o -8 9 1 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