#------------------------------------------------------------------------------ #$Date: 2016-04-02 21:21:17 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180779 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/10/2011011.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_2011011_Fobs loop_ _publ_author_name 'Kubo, Kanji' 'Kato, Nobuo' 'Mori, Akira' 'Takeshita, Hitoshi' _publ_section_title ; 20-Dicyanomethylene-5,8,11,14-tetraoxa-2,17-dithiabicyclo[16.4.1]tricosa-1(23),18,21-triene and its mercury(II) dichloride complex ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 644 _journal_page_last 646 _journal_volume 56 _journal_year 2000 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yab' _symmetry_space_group_name_H-M 'P 1 21/a 1' _cell_angle_alpha 90.000 _cell_angle_beta 95.337 _cell_angle_gamma 90.000 _cell_length_a 15.3870 _cell_length_b 22.3490 _cell_length_c 14.5790 _exptl_crystal_F_000 2688.00 _reflns_d_resolution_high .8508 _cod_data_source_file ja1020IIsup3.hkl _cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' JA1020(2)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 722.07 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z' '-x, -y, -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 2 0 0 113497.88 113839.46 1236.66 o 4 0 0 227568.39 216879.75 4699.60 o 6 0 0 68449.70 65558.59 1277.00 o 8 0 0 8370.36 8246.34 373.41 o 10 0 0 2235.97 2126.08 852.83 o 12 0 0 2825.29 3547.35 584.70 o 14 0 0 2398.24 2481.98 579.35 o 16 0 0 11497.14 12856.32 665.67 o 18 0 0 459.66 834.77 472.97 o 1 1 0 12940.80 12305.67 279.56 o 2 1 0 5254.24 5801.76 646.67 o 3 1 0 109044.67 109407.63 5385.69 o 4 1 0 9123.07 8137.31 253.99 o 5 1 0 24129.88 24095.59 1023.51 o 6 1 0 37614.75 35709.86 2139.40 o 7 1 0 33551.08 31884.10 1224.05 o 8 1 0 1296.78 575.25 815.83 o 9 1 0 31205.09 29850.61 1299.53 o 10 1 0 32129.47 32844.04 1827.90 o 11 1 0 178.31 -912.04 1296.71 o 12 1 0 10883.07 11578.30 935.64 o 13 1 0 21706.97 24394.00 1372.19 o 14 1 0 149.69 -723.63 1158.84 o 15 1 0 1450.07 884.16 677.08 o 16 1 0 5342.11 5756.24 542.77 o 17 1 0 442.54 -485.31 501.90 o 0 2 0 827.66 1358.67 164.48 o 1 2 0 108425.39 105320.83 1102.07 o 2 2 0 377.94 834.25 508.09 o 3 2 0 128467.03 125430.55 2689.75 o 4 2 0 307.36 536.99 194.37 o 5 2 0 19521.31 20946.02 1071.96 o 6 2 0 599.16 768.34 238.28 o 7 2 0 45727.16 43167.43 946.93 o 8 2 0 49406.25 48742.77 1015.94 o 9 2 0 2637.22 2992.16 323.24 o 10 2 0 2300.78 1072.06 853.96 o 11 2 0 5.96 60.14 1042.10 o 12 2 0 8610.21 8092.47 561.29 o 13 2 0 515.70 890.79 533.59 o 14 2 0 8297.74 10051.55 748.52 o 15 2 0 2676.91 2762.77 848.89 o 16 2 0 184.17 -121.07 812.29 o 17 2 0 2075.13 2536.56 568.37 o 1 3 0 87865.95 89205.54 1230.38 o 2 3 0 156735.20 147230.00 6313.44 o 3 3 0 10683.69 11250.41 262.44 o 4 3 0 5962.42 5907.27 243.21 o 5 3 0 20813.94 21206.93 1109.13 o 6 3 0 57298.57 54137.56 1180.24 o 7 3 0 37908.97 37606.63 895.08 o 8 3 0 18521.44 17967.85 484.73 o 9 3 0 15858.50 15461.49 856.21 o 10 3 0 666.32 349.86 890.68 o 11 3 0 175.85 -123.65 714.83 o 12 3 0 357.04 495.07 1282.63 o 13 3 0 2242.80 1632.11 718.92 o 14 3 0 10294.10 11212.42 759.61 o 15 3 0 8986.09 9902.92 911.98 o 16 3 0 496.15 416.30 437.09 o 17 3 0 1586.61 1230.98 423.87 o 0 4 0 1959.98 1831.85 262.50 o 1 4 0 3948.15 5085.00 210.31 o 2 4 0 6649.64 7173.18 516.54 o 3 4 0 162179.77 164661.81 6618.75 o 4 4 0 455.06 569.68 500.77 o 5 4 0 139835.12 141584.03 3629.33 o 6 4 0 65.13 184.28 320.52 o 7 4 0 33546.47 33420.11 1077.03 o 8 4 0 45.77 -404.49 673.38 o 9 4 0 33488.68 32810.15 1582.87 o 10 4 0 2422.83 1781.86 781.29 o 11 4 0 49682.42 53608.66 1174.21 o 12 4 0 17.01 396.80 508.96 o 13 4 0 5165.00 5776.70 650.14 o 14 4 0 138.18 -1095.12 1313.49 o 15 4 0 9537.75 11485.26 1599.77 o 16 4 0 271.73 -1.59 512.71 o 17 4 0 2763.91 3349.28 686.10 o 1 5 0 48480.75 47268.39 895.40 o 2 5 0 35716.52 36241.63 753.91 o 3 5 0 2413.70 2595.49 225.43 o 4 5 0 50047.83 50555.68 1035.78 o 5 5 0 95395.08 94694.27 2576.52 o 6 5 0 40.93 -486.04 486.04 o 7 5 0 9073.21 9726.49 566.11 o 8 5 0 987.88 1365.90 563.30 o 9 5 0 6505.84 7328.87 421.36 o 10 5 0 10.16 64.33 450.58 o 11 5 0 28.61 -374.68 753.69 o 12 5 0 .16 -147.56 1251.04 o 13 5 0 66.16 384.73 1294.43 o 14 5 0 2221.86 2037.36 1210.53 o 15 5 0 6336.40 9443.02 1216.72 o 16 5 0 62.49 -380.43 466.41 o 17 5 0 1526.07 1352.84 1501.75 o 0 6 0 123028.61 118689.14 2904.36 o 1 6 0 10363.35 10721.01 644.98 o 2 6 0 12564.05 12430.02 316.65 o 3 6 0 84109.69 84806.69 1300.42 o 4 6 0 18630.23 16464.35 980.70 o 5 6 0 21820.49 22017.98 860.16 o 6 6 0 7098.71 7882.43 343.60 o 7 6 0 1252.60 1348.88 1220.67 o 8 6 0 69804.87 73656.12 2292.62 o 9 6 0 890.55 604.69 462.12 o 10 6 0 6340.41 6539.91 450.80 o 11 6 0 1804.28 2587.04 936.76 o 12 6 0 18309.12 18766.82 833.64 o 13 6 0 2604.04 2327.91 1784.53 o 14 6 0 23343.93 24294.61 1465.14 o 15 6 0 269.93 -398.70 1051.79 o 16 6 0 37.52 -322.47 447.90 o 17 6 0 2701.52 2315.22 457.34 o 1 7 0 28949.59 28761.03 613.25 o 2 7 0 65593.81 68284.01 1241.74 o 3 7 0 26396.19 26879.29 520.40 o 4 7 0 83444.74 83900.83 1459.46 o 5 7 0 19231.43 19339.24 1129.98 o 6 7 0 2591.18 2237.72 372.34 o 7 7 0 7356.99 6657.72 383.42 o 8 7 0 1665.60 1417.72 324.46 o 9 7 0 22724.03 23500.36 1207.15 o 10 7 0 1586.25 -2.87 1179.55 o 11 7 0 525.90 -664.32 1462.32 o 12 7 0 17575.23 19791.91 845.03 o 13 7 0 11843.85 13389.96 820.79 o 14 7 0 2627.66 2920.41 633.32 o 15 7 0 880.37 108.72 529.18 o 16 7 0 316.90 12.54 917.75 o 17 7 0 265.15 416.91 507.65 o 0 8 0 106566.13 114688.59 3314.45 o 1 8 0 21741.74 22366.98 501.53 o 2 8 0 4439.31 4226.54 340.23 o 3 8 0 21203.82 21161.89 595.97 o 4 8 0 35101.32 34192.59 700.25 o 5 8 0 36836.61 36826.88 721.32 o 6 8 0 115237.37 109284.68 1976.63 o 7 8 0 33598.76 35270.73 981.83 o 8 8 0 2199.57 2159.68 354.11 o 9 8 0 785.59 -554.92 844.54 o 10 8 0 1008.53 132.74 925.50 o 11 8 0 10355.72 10510.10 900.71 o 12 8 0 2830.42 4139.67 1509.08 o 13 8 0 16.38 -182.99 712.01 o 14 8 0 10539.93 10564.90 777.77 o 15 8 0 1887.34 2662.64 605.55 o 16 8 0 6418.21 7099.89 577.81 o 17 8 0 84.72 273.24 856.21 o 1 9 0 7398.01 7940.76 344.87 o 2 9 0 14249.32 13620.89 415.02 o 3 9 0 17471.02 17835.00 1078.72 o 4 9 0 18451.77 19027.79 479.09 o 5 9 0 87.90 860.00 277.38 o 6 9 0 66140.19 61364.05 3066.03 o 7 9 0 5415.19 5236.57 404.99 o 8 9 0 336.57 -397.55 650.61 o 9 9 0 5185.43 5357.22 475.90 o 10 9 0 26453.57 27792.27 1565.41 o 11 9 0 1500.04 -1034.98 1395.55 o 12 9 0 20444.82 20977.34 938.59 o 13 9 0 3426.20 2421.63 1269.11 o 14 9 0 2967.02 3434.39 615.71 o 15 9 0 465.38 -721.97 930.75 o 16 9 0 6014.44 6889.10 548.38 o 0 10 0 97743.58 107433.31 2608.07 o 1 10 0 37015.96 38669.69 782.22 o 2 10 0 46251.07 50426.67 996.26 o 3 10 0 54412.70 52099.96 1124.32 o 4 10 0 23531.21 23362.38 858.47 o 5 10 0 3646.71 3713.65 427.54 o 6 10 0 14190.02 14441.93 679.34 o 7 10 0 10369.03 9937.30 570.06 o 8 10 0 3505.86 4495.11 1257.84 o 9 10 0 1434.09 -296.05 1080.96 o 10 10 0 1177.21 1032.87 798.76 o 11 10 0 748.74 373.05 1401.67 o 12 10 0 2.97 -238.32 1262.41 o 13 10 0 1382.65 1.64 1702.85 o 14 10 0 1808.28 2122.37 566.23 o 15 10 0 959.89 905.08 459.26 o 16 10 0 561.91 776.44 405.96 o 1 11 0 3932.71 4918.36 363.42 o 2 11 0 37038.96 37582.08 796.58 o 3 11 0 4448.94 4486.69 362.09 o 4 11 0 3303.61 2675.04 359.56 o 5 11 0 451.07 1033.75 1484.85 o 6 11 0 1211.76 92.92 468.07 o 7 11 0 19747.06 19346.34 1158.14 o 8 11 0 2522.37 2505.29 412.78 o 9 11 0 35709.27 34151.22 897.34 o 10 11 0 1980.94 2382.98 741.89 o 11 11 0 540.42 1691.88 644.14 o 12 11 0 596.72 753.27 564.20 o 13 11 0 17500.99 19193.36 1542.31 o 14 11 0 1858.63 1258.45 482.75 o 15 11 0 6409.71 6662.45 533.28 o 16 11 0 698.66 333.22 797.84 o 0 12 0 43287.87 43857.25 1400.36 o 1 12 0 2765.25 2889.30 372.45 o 2 12 0 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