#------------------------------------------------------------------------------ #$Date: 2016-04-02 20:33:49 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180765 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/00/86/2008669.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_2008669_Fobs loop_ _publ_author_name 'Zhu, X.-H.' 'Chen, X.-F.' 'Liu, Y.-J.' 'Duan, C.-Y.' 'You, X.-Z.' 'Tian, Y.-P.' 'Xie, F.-X.' _publ_section_title ; 2,2'-Ethylenedioxydibenzaldehyde bis(thiosemicarbazone) bis(dimethyl sulfoxide) ; _journal_issue 7 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1175 _journal_page_last 1176 _journal_volume 55 _journal_year 1999 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _exptl_crystal_F_000 1208.00 _cod_data_source_file fr1153sup2.hkl _cod_data_source_block ad1 #BEGIN Tags that were not found in dictionaries: _shelx_title ' AD1 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 414.84 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries 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 4013.82 3443.91 132.25 o 4 0 0 94905.00 90769.52 1902.33 o 6 0 0 392.54 277.37 12.87 o 8 0 0 1719.79 1625.61 76.58 o 10 0 0 61.52 34.75 15.45 o 12 0 0 2619.67 2503.41 124.21 o 14 0 0 752.99 654.49 36.04 o 16 0 0 72.02 30.25 22.52 o 1 1 0 1726.73 457.25 8.45 x 3 1 0 4976.83 4967.23 158.14 o 5 1 0 12479.71 13424.54 330.46 o 7 1 0 119.12 117.39 10.30 o 9 1 0 17035.94 17138.33 926.71 o 11 1 0 388.72 474.57 16.36 o 13 1 0 1553.26 1439.08 53.75 o 15 1 0 4.69 33.14 18.98 o 17 1 0 127.61 113.14 20.01 o 0 2 0 2065.00 2054.87 36.68 o 2 2 0 12647.43 11504.74 129.39 o 4 2 0 349.52 198.00 13.45 o 6 2 0 248.40 188.17 15.12 o 8 2 0 6013.94 6394.62 99.43 o 10 2 0 216.62 226.71 13.65 o 12 2 0 491.24 440.65 20.22 o 14 2 0 293.26 344.40 18.43 o 16 2 0 0.73 -25.97 31.86 o 1 3 0 5331.76 6377.46 50.99 o 3 3 0 67112.21 68080.84 1099.35 o 5 3 0 150.90 241.20 12.10 o 7 3 0 1415.74 1530.52 48.90 o 9 3 0 20.34 22.30 9.32 o 11 3 0 9.23 32.89 27.67 o 13 3 0 78.73 76.31 16.09 o 15 3 0 414.00 460.42 35.40 o 0 4 0 9096.14 10513.03 106.83 o 2 4 0 3417.57 3794.01 41.36 o 4 4 0 13792.91 15991.27 213.81 o 6 4 0 6595.08 7060.58 123.27 o 8 4 0 1740.56 1927.13 59.11 o 10 4 0 258.33 211.96 13.63 o 12 4 0 466.20 556.63 28.32 o 14 4 0 84.89 97.92 14.78 o 16 4 0 85.86 29.60 21.88 o 1 5 0 21807.32 20791.03 121.50 o 3 5 0 19.18 48.54 5.07 o 5 5 0 1675.64 1787.79 39.63 o 7 5 0 1410.98 1319.58 40.88 o 9 5 0 89.28 67.88 11.14 o 11 5 0 607.08 653.69 24.45 o 13 5 0 727.44 689.89 74.97 o 15 5 0 147.99 142.39 16.49 o 0 6 0 5378.16 5616.90 98.46 o 2 6 0 23.58 62.69 6.13 o 4 6 0 826.47 741.58 19.85 o 6 6 0 10591.33 11447.39 104.65 o 8 6 0 20.65 16.52 7.80 o 10 6 0 10.72 3.97 20.27 o 12 6 0 196.37 215.05 15.69 o 14 6 0 279.69 275.85 18.64 o 16 6 0 3.03 9.40 16.15 o 1 7 0 10.14 16.73 5.92 o 3 7 0 292.75 423.33 12.99 o 5 7 0 2839.85 2748.90 54.98 o 7 7 0 2772.75 3168.48 63.61 o 9 7 0 3002.17 2984.78 102.24 o 11 7 0 420.23 430.53 18.66 o 13 7 0 1484.36 1440.30 50.87 o 15 7 0 41.31 17.82 15.91 o 0 8 0 7886.75 9177.02 147.37 o 2 8 0 178.92 278.53 10.81 o 4 8 0 372.34 386.90 22.20 o 6 8 0 112.93 166.82 10.13 o 8 8 0 2058.21 2143.70 60.68 o 10 8 0 1.75 -4.38 10.59 o 12 8 0 134.59 152.92 15.45 o 14 8 0 8.50 26.37 14.37 o 1 9 0 6.56 0.52 7.04 o 3 9 0 532.37 624.15 22.90 o 5 9 0 233.45 271.54 12.05 o 7 9 0 10.45 11.11 11.18 o 9 9 0 1474.01 1498.64 42.43 o 11 9 0 96.94 110.56 16.20 o 13 9 0 215.14 216.40 33.79 o 15 9 0 164.83 165.86 18.66 o 0 10 0 36.48 4.50 10.30 o 2 10 0 410.91 360.47 14.02 o 4 10 0 28.05 49.55 9.56 o 6 10 0 1025.83 1041.90 40.68 o 8 10 0 150.53 188.61 11.27 o 10 10 0 1639.06 1699.83 59.87 o 12 10 0 1038.45 1065.11 64.78 o 14 10 0 162.42 194.10 19.11 o 1 11 0 1305.34 1399.26 49.58 o 3 11 0 770.55 752.81 26.66 o 5 11 0 965.86 937.07 32.93 o 7 11 0 693.29 730.82 36.36 o 9 11 0 32.37 33.23 10.25 o 11 11 0 4.10 3.56 19.19 o 13 11 0 34.39 11.81 13.71 o 0 12 0 1120.38 1296.11 65.64 o 2 12 0 170.40 203.69 12.74 o 4 12 0 19.21 13.84 10.47 o 6 12 0 202.86 223.93 22.20 o 8 12 0 28.47 -2.25 12.74 o 10 12 0 175.30 161.69 13.16 o 12 12 0 203.27 229.13 15.47 o 1 13 0 1239.62 1117.52 40.71 o 3 13 0 489.75 444.74 29.60 o 5 13 0 881.80 878.89 33.43 o 7 13 0 614.53 617.37 32.50 o 9 13 0 5.58 10.11 13.37 o 11 13 0 0.00 13.58 11.61 o 13 13 0 9.41 10.77 13.74 o 0 14 0 28.89 35.40 15.45 o 2 14 0 4.96 3.33 11.81 o 4 14 0 724.83 783.19 25.64 o 6 14 0 8.87 23.85 12.51 o 8 14 0 42.19 35.68 13.83 o 10 14 0 2.71 3.80 14.54 o 12 14 0 126.30 152.18 15.34 o 1 15 0 222.87 259.75 15.69 o 3 15 0 1305.21 1332.58 42.78 o 5 15 0 828.62 868.80 29.81 o 7 15 0 249.26 227.78 16.84 o 9 15 0 8.65 19.26 20.92 o 11 15 0 7.12 17.74 15.45 o 0 16 0 516.46 530.93 29.60 o 2 16 0 306.93 329.00 19.10 o 4 16 0 1637.52 1570.47 55.97 o 6 16 0 19.98 42.39 15.12 o 8 16 0 199.96 200.29 18.43 o 10 16 0 231.17 221.43 37.97 o 1 17 0 1365.46 1307.53 70.79 o 3 17 0 221.07 238.52 32.18 o 5 17 0 270.22 250.34 19.57 o 7 17 0 148.41 163.30 37.65 o 9 17 0 153.54 201.14 41.19 o 0 18 0 308.01 271.58 27.03 o 2 18 0 214.32 196.94 18.88 o 4 18 0 327.25 334.77 32.50 o 6 18 0 12.82 4.39 27.67 o 8 18 0 132.88 139.93 30.89 o 1 19 0 184.97 140.89 19.34 o 3 19 0 365.35 369.04 22.07 o 5 19 0 55.85 54.97 22.85 o 0 20 0 141.99 131.28 28.32 o 2 20 0 3.02 10.04 26.06 o 4 20 0 254.49 218.10 22.04 o -17 1 1 39.33 -6.28 16.15 o -15 1 1 236.05 185.11 30.25 o -13 1 1 649.39 670.54 78.19 o -11 1 1 614.44 626.70 24.32 o -9 1 1 790.24 861.84 45.37 o -7 1 1 57.39 36.39 6.83 o -5 1 1 8672.41 9444.82 158.96 o -3 1 1 10320.56 6600.49 254.62 o -1 1 1 4050.15 3288.98 28.92 o 1 1 1 2640.91 1610.87 18.34 o 3 1 1 4942.88 4530.73 62.77 o 5 1 1 2536.47 2344.46 50.51 o 7 1 1 107.08 103.65 9.78 o 9 1 1 89.13 100.41 11.14 o 11 1 1 84.89 87.00 25.42 o 13 1 1 37.16 39.68 13.17 o 15 1 1 7.86 18.75 14.78 o -16 2 1 643.32 548.72 47.94 o -14 2 1 497.15 453.85 21.65 o -12 2 1 1374.20 1339.86 61.46 o -10 2 1 742.73 756.45 27.19 o -8 2 1 123.94 104.19 8.65 o -6 2 1 5720.42 5723.83 75.08 o -4 2 1 31365.82 30367.25 1125.95 o -2 2 1 23.97 285.78 84.93 o 0 2 1 250.20 416.68 10.31 o 2 2 1 473.68 543.05 14.75 o 4 2 1 4237.05 4254.27 69.07 o 6 2 1 2064.16 2453.59 80.12 o 8 2 1 130.94 103.39 16.41 o 10 2 1 1167.21 1145.27 37.57 o 12 2 1 565.32 556.54 28.64 o 14 2 1 504.65 542.36 22.95 o 16 2 1 9.17 -4.88 22.20 o -17 3 1 165.00 139.85 18.88 o -15 3 1 196.53 171.12 24.13 o -13 3 1 22.30 28.05 19.63 o -11 3 1 2.55 3.86 10.01 o -9 3 1 357.35 382.42 29.60 o -7 3 1 7694.32 6907.73 91.46 o -5 3 1 2248.68 2538.00 48.88 o -3 3 1 172095.06 146479.61 1300.22 o -1 3 1 104.55 514.20 26.85 x 1 3 1 21808.23 20288.18 279.77 o 3 3 1 20976.42 22001.72 206.44 o 5 3 1 1576.75 1368.72 71.42 o 7 3 1 20.95 43.20 9.10 o 9 3 1 3098.83 2968.53 123.88 o 11 3 1 435.94 414.05 17.06 o 13 3 1 555.48 535.97 22.25 o 15 3 1 248.54 228.99 63.39 o -16 4 1 334.72 324.63 20.46 o -14 4 1 462.19 397.02 29.93 o -12 4 1 4623.63 4290.12 105.34 o -10 4 1 826.33 676.12 26.02 o -8 4 1 5203.20 4991.05 86.91 o -6 4 1 808.35 866.60 49.51 o -4 4 1 1452.83 1488.06 30.33 o -2 4 1 1492.68 1398.85 25.39 o 0 4 1 16875.15 14449.26 216.88 o 2 4 1 4050.89 4503.10 49.04 o 4 4 1 11665.25 12473.35 114.24 o 6 4 1 24768.16 26451.71 235.24 o 8 4 1 714.35 788.64 49.23 o 10 4 1 1871.35 1874.94 111.98 o 12 4 1 376.34 464.33 48.27 o 14 4 1 396.97 372.41 20.46 o -17 5 1 10.89 1.66 32.50 o -15 5 1 453.27 462.42 29.93 o -13 5 1 0.50 3.95 22.85 o -11 5 1 1008.26 1109.85 36.00 o -9 5 1 2543.91 2571.40 68.91 o -7 5 1 645.08 644.44 17.69 o -5 5 1 16412.47 17616.32 144.46 o -3 5 1 22317.69 23601.89 228.66 o -1 5 1 2022.47 2429.09 43.69 o 1 5 1 991.94 1079.32 31.62 o 3 5 1 240.59 239.44 7.04 o 5 5 1 4781.07 5524.47 69.84 o 7 5 1 13.22 37.57 7.55 o 9 5 1 443.82 407.82 15.93 o 11 5 1 590.14 605.13 20.86 o 13 5 1 261.43 261.25 37.33 o 15 5 1 223.44 204.43 27.03 o -16 6 1 65.28 63.45 16.03 o -14 6 1 142.18 109.89 18.98 o -12 6 1 69.81 65.65 12.96 o -10 6 1 809.15 810.82 47.30 o -8 6 1 1139.48 1290.87 57.06 o -6 6 1 7795.92 7639.19 140.10 o -4 6 1 386.80 568.72 23.01 o -2 6 1 47.37 27.15 6.13 o 0 6 1 1769.37 2393.76 54.38 o 2 6 1 28.11 -2.25 5.92 o 4 6 1 3004.89 3002.12 100.25 o 6 6 1 2087.17 1987.19 73.89 o 8 6 1 655.09 578.15 15.62 o 10 6 1 191.82 216.07 18.98 o 12 6 1 1261.65 1331.06 145.12 o 14 6 1 10.05 26.78 14.78 o -15 7 1 913.30 861.78 35.42 o -13 7 1 90.03 107.33 19.95 o -11 7 1 2065.46 2091.22 171.18 o -9 7 1 1839.30 1880.06 52.98 o -7 7 1 7696.21 7466.82 89.90 o -5 7 1 247.14 165.38 7.80 o -3 7 1 1282.54 1363.93 46.66 o -1 7 1 850.22 776.64 26.62 o 1 7 1 104.74 56.84 6.83 o 3 7 1 8140.78 9529.90 384.52 o 5 7 1 129.03 166.45 9.31 o 7 7 1 317.42 445.37 12.36 o 9 7 1 586.54 634.64 18.86 o 11 7 1 102.33 138.57 29.60 o 13 7 1 0.72 12.74 17.05 o 15 7 1 219.21 227.73 41.83 o -16 8 1 2.73 -18.32 25.10 o -14 8 1 137.68 59.01 16.84 o -12 8 1 15.57 41.35 12.96 o -10 8 1 4050.19 3853.60 187.33 o -8 8 1 761.49 807.32 30.86 o -6 8 1 1690.33 1940.07 55.77 o -4 8 1 213.93 190.14 9.78 o -2 8 1 5166.57 5897.82 167.97 o 0 8 1 518.82 525.41 36.36 o 2 8 1 9707.79 11266.64 296.36 o 4 8 1 51.31 26.70 8.86 o 6 8 1 16.38 9.31 8.58 o 8 8 1 18.17 2.85 9.77 o 10 8 1 458.66 460.37 14.86 o 12 8 1 194.10 216.15 16.84 o 14 8 1 6.28 1.04 15.69 o -15 9 1 0.34 17.38 27.03 o -13 9 1 16.87 24.78 14.48 o -11 9 1 2.39 -22.91 11.48 o -9 9 1 312.21 346.41 12.88 o -7 9 1 40.71 53.56 9.29 o -5 9 1 574.39 538.96 19.88 o -3 9 1 2462.02 2614.98 89.13 o -1 9 1 3246.48 3425.81 69.62 o 1 9 1 2322.34 2377.62 61.88 o 3 9 1 752.77 849.99 29.53 o 5 9 1 1.42 -16.96 9.78 o 7 9 1 671.31 726.37 24.17 o 9 9 1 255.42 271.96 12.87 o 11 9 1 75.55 66.70 12.00 o 13 9 1 0.79 22.52 20.59 o -14 10 1 0.84 -3.99 14.74 o -12 10 1 0.98 -0.67 10.87 o -10 10 1 75.59 77.88 11.99 o -8 10 1 2391.28 2311.19 59.06 o -6 10 1 440.33 439.76 16.49 o -4 10 1 52.78 73.93 9.10 o -2 10 1 312.29 352.05 13.51 o 0 10 1 838.14 974.55 33.84 o 2 10 1 841.63 784.51 31.84 o 4 10 1 868.75 856.27 31.31 o 6 10 1 169.50 112.17 18.34 o 8 10 1 123.97 98.31 11.02 o 10 10 1 580.91 516.75 17.20 o 12 10 1 17.86 23.17 11.39 o 14 10 1 45.81 50.50 17.27 o -15 11 1 213.28 213.39 28.64 o -13 11 1 138.59 122.78 13.97 o -11 11 1 378.96 395.55 20.68 o -9 11 1 37.59 46.34 12.89 o -7 11 1 1136.95 1132.58 43.05 o -5 11 1 7.52 10.13 9.78 o -3 11 1 42.07 48.11 12.87 o -1 11 1 98.97 165.40 10.92 o 1 11 1 722.08 773.21 27.05 o 3 11 1 532.86 590.11 17.97 o 5 11 1 61.42 59.99 11.14 o 7 11 1 241.82 284.70 15.02 o 9 11 1 19.18 11.20 12.07 o 11 11 1 89.63 119.90 13.21 o 13 11 1 6.68 11.52 12.62 o -14 12 1 80.10 89.28 15.22 o -12 12 1 312.59 316.22 21.14 o -10 12 1 384.63 359.72 14.85 o -8 12 1 3.28 9.01 12.29 o -6 12 1 520.94 462.01 19.00 o -4 12 1 153.38 174.73 17.38 o -2 12 1 1216.63 1146.65 50.52 o 0 12 1 464.78 448.94 34.11 o 2 12 1 1636.44 1604.75 58.31 o 4 12 1 334.56 296.73 15.00 o 6 12 1 822.75 761.82 37.00 o 8 12 1 962.59 962.99 32.38 o 10 12 1 81.40 92.20 20.37 o 12 12 1 850.33 892.44 41.90 o -13 13 1 205.36 198.47 16.20 o -11 13 1 1146.47 1254.90 67.20 o -9 13 1 90.33 103.71 14.56 o -7 13 1 2305.95 2324.90 81.90 o -5 13 1 76.71 70.20 14.80 o -3 13 1 1523.66 1444.49 53.03 o -1 13 1 1843.82 1964.20 65.61 o 1 13 1 111.93 114.69 12.51 o 3 13 1 481.00 422.87 17.27 o 5 13 1 68.10 62.08 13.84 o 7 13 1 2074.82 1895.46 222.35 o 9 13 1 213.57 186.12 16.60 o 11 13 1 239.42 287.90 17.80 o -12 14 1 372.42 357.81 23.97 o -10 14 1 5.78 -18.74 15.00 o -8 14 1 5.43 6.76 13.84 o -6 14 1 928.19 936.72 111.33 o -4 14 1 456.07 489.90 21.24 o -2 14 1 2300.28 2295.38 79.14 o 0 14 1 245.95 226.10 14.78 o 2 14 1 1194.91 1239.86 42.42 o 4 14 1 10.37 4.24 11.60 o 6 14 1 49.55 57.38 13.65 o 8 14 1 3.37 25.14 13.63 o 10 14 1 48.50 55.30 16.15 o -11 15 1 296.98 354.61 48.91 o -9 15 1 43.13 50.60 22.52 o -7 15 1 845.60 765.10 58.88 o -5 15 1 178.16 177.15 15.93 o -3 15 1 44.14 6.33 13.63 o -1 15 1 336.92 399.76 17.75 o 1 15 1 167.84 158.28 14.33 o 3 15 1 0.40 3.70 12.51 o 5 15 1 58.96 16.45 32.18 o 7 15 1 340.49 345.76 31.86 o 9 15 1 5.13 -10.98 15.91 o -10 16 1 11.94 11.58 16.38 o -8 16 1 0.23 0.70 14.80 o -6 16 1 432.70 444.08 20.01 o -4 16 1 71.12 83.56 15.47 o -2 16 1 197.17 219.56 16.15 o 0 16 1 335.27 313.38 17.94 o 2 16 1 87.55 104.69 15.24 o 4 16 1 73.26 93.12 15.47 o 6 16 1 77.35 65.96 16.36 o 8 16 1 1.96 7.01 15.20 o -9 17 1 251.98 274.01 20.61 o -7 17 1 0.32 4.54 35.72 o -5 17 1 16.18 11.95 23.81 o -3 17 1 127.93 141.75 17.06 o -1 17 1 8.18 29.93 14.11 o 1 17 1 229.25 267.90 18.20 o 3 17 1 87.98 121.50 16.57 o 5 17 1 43.77 44.29 30.89 o 7 17 1 38.11 34.64 15.69 o -8 18 1 183.39 146.87 23.49 o -6 18 1 46.18 84.50 15.69 o -4 18 1 300.35 262.08 20.27 o -2 18 1 139.44 149.28 18.43 o 0 18 1 132.51 121.55 17.73 o 2 18 1 795.49 769.66 38.93 o 4 18 1 252.25 236.60 21.16 o 6 18 1 30.14 0.35 27.03 o -7 19 1 218.97 277.07 20.48 o -5 19 1 0.08 7.56 16.57 o -3 19 1 245.44 225.46 19.34 o -1 19 1 496.88 547.50 24.57 o 1 19 1 199.80 223.26 19.79 o 3 19 1 618.18 643.07 26.29 o 5 19 1 48.79 58.80 18.66 o -4 20 1 8.16 -4.42 19.31 o -2 20 1 275.78 295.82 36.68 o 0 20 1 12.37 2.70 18.64 o 2 20 1 221.72 259.45 30.57 o -18 0 2 35.18 46.34 23.81 o -16 0 2 42.87 32.82 19.95 o -14 0 2 21.14 27.03 18.02 o -12 0 2 89.27 63.07 14.16 o -10 0 2 765.77 877.80 45.69 o -8 0 2 2031.81 2645.63 81.73 o -6 0 2 30601.12 31689.69 229.75 o -4 0 2 3173.70 5409.04 78.51 o -2 0 2 3810.21 5433.49 68.86 o 0 0 2 8598.99 9409.99 97.18 o 2 0 2 7738.97 6491.49 99.75 o -17 1 2 380.05 314.33 70.47 o -15 1 2 471.32 439.50 19.79 o -13 1 2 1287.57 1227.23 99.11 o -11 1 2 297.51 265.94 30.57 o -9 1 2 40.22 29.34 7.28 o -7 1 2 511.47 484.99 34.75 o -5 1 2 5555.28 6858.28 112.30 o -3 1 2 16991.03 15941.24 275.76 o -1 1 2 24783.86 24109.41 1014.88 o 1 1 2 39129.72 35430.42 820.99 o 3 1 2 4620.88 6727.67 112.62 o -18 2 2 439.34 366.69 22.74 o -16 2 2 54.44 47.05 14.11 o -14 2 2 104.33 114.74 13.84 o -12 2 2 128.86 89.87 16.09 o -10 2 2 438.03 401.13 14.48 o -8 2 2 1798.92 1611.28 139.01 o -6 2 2 1522.83 1483.56 39.13 o -4 2 2 2083.43 1586.20 33.21 o -2 2 2 9424.22 10950.47 269.00 o 0 2 2 8454.83 9615.26 478.48 o 2 2 2 40.62 43.76 6.44 o 4 2 2 275.89 426.03 21.88 o -17 3 2 92.18 86.81 19.95 o -15 3 2 49.41 36.67 18.98 o -13 3 2 181.44 178.96 20.27 o -11 3 2 221.91 235.36 12.96 o -9 3 2 1032.10 903.79 31.54 o -7 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