#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2202158.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_2202158_Fobs loop_ _publ_author_name 'Zheng, Yan' 'Liu, Hai-Bo' _publ_section_title ; 2,2'-[1,2-Phenylenebis(methylenethio)]bis(5-methyl-1,3,4-thiadiazole) ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o34 _journal_page_last o35 _journal_volume 59 _journal_year 2003 _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 114.764 _cell_angle_gamma 90.000 _cell_length_a 18.1003 _cell_length_b 9.2394 _cell_length_c 11.2162 _exptl_crystal_F_000 760.00 _reflns_d_resolution_high 0.8405 _[local]_cod_data_source_file su6006Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 020615A in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 208.51 _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 6057.48 5618.95 94.24 o 4 0 0 10991.23 10868.45 178.61 o 6 0 0 10569.66 10465.51 174.60 o 8 0 0 5395.64 5961.72 106.24 o 10 0 0 74.53 72.95 10.78 o 12 0 0 1449.53 1589.30 41.43 o 14 0 0 316.37 326.38 19.93 o 16 0 0 255.55 238.99 18.87 o 18 0 0 417.52 501.11 27.32 o 1 1 0 1640.00 1651.50 21.24 o 3 1 0 42021.01 38479.10 437.08 o 5 1 0 223.27 250.04 5.52 o 7 1 0 1721.27 1862.70 27.24 o 9 1 0 5942.93 6183.20 64.15 o 11 1 0 228.08 305.26 10.91 o 13 1 0 2070.50 2111.38 36.79 o 15 1 0 49.70 75.40 9.15 o 17 1 0 496.55 490.94 18.40 o 19 1 0 126.57 130.99 13.49 o 0 2 0 214.67 263.06 8.95 o 2 2 0 4805.07 4879.14 41.31 o 4 2 0 10145.48 9965.92 82.74 o 6 2 0 2233.35 2312.32 22.53 o 8 2 0 5467.04 5278.60 55.38 o 10 2 0 4658.00 4468.48 49.14 o 12 2 0 420.47 394.79 14.15 o 14 2 0 1376.76 1366.07 29.03 o 16 2 0 63.82 73.07 9.77 o 18 2 0 4.91 -6.08 10.07 o 1 3 0 13899.93 13336.93 108.34 o 3 3 0 1814.93 2005.02 19.92 o 5 3 0 9045.43 9382.30 78.57 o 7 3 0 3019.88 3195.75 30.75 o 9 3 0 524.18 556.33 9.63 o 11 3 0 263.50 261.51 11.89 o 13 3 0 12.53 10.62 8.41 o 15 3 0 309.98 282.01 14.33 o 17 3 0 50.48 36.86 10.55 o 0 4 0 8280.21 8134.48 97.31 o 2 4 0 1903.81 2099.65 21.55 o 4 4 0 1392.05 1790.48 19.49 o 6 4 0 1150.76 1085.04 14.42 o 8 4 0 70.95 74.46 5.35 o 10 4 0 187.52 182.55 7.71 o 12 4 0 3732.41 3694.29 46.61 o 14 4 0 196.05 206.94 10.91 o 16 4 0 0.04 -5.09 8.46 o 18 4 0 357.01 420.79 16.13 o 1 5 0 971.29 1093.84 14.30 o 3 5 0 757.86 753.77 11.57 o 5 5 0 1819.21 1949.02 22.14 o 7 5 0 579.77 540.90 10.64 o 9 5 0 8227.34 8138.57 73.19 o 11 5 0 72.83 91.35 8.85 o 13 5 0 38.07 28.58 7.90 o 15 5 0 151.43 170.45 11.50 o 17 5 0 116.83 151.01 15.25 o 0 6 0 266.73 264.80 10.84 o 2 6 0 694.18 703.96 12.04 o 4 6 0 1878.05 1818.77 21.82 o 6 6 0 2015.98 2056.08 24.36 o 8 6 0 1590.47 1549.39 20.77 o 10 6 0 531.84 561.95 15.36 o 12 6 0 66.03 62.18 8.89 o 14 6 0 25.54 31.38 10.78 o 16 6 0 0.16 10.55 10.67 o 1 7 0 1295.37 1279.39 18.04 o 3 7 0 7.70 -0.02 5.59 o 5 7 0 2510.05 2395.45 27.87 o 7 7 0 18.71 16.24 7.45 o 9 7 0 115.63 73.62 8.09 o 11 7 0 177.44 182.80 13.79 o 13 7 0 245.73 248.58 15.78 o 15 7 0 97.52 105.12 13.65 o 0 8 0 2482.63 2440.78 40.92 o 2 8 0 344.51 359.48 10.41 o 4 8 0 596.21 591.10 12.78 o 6 8 0 186.29 165.45 9.85 o 8 8 0 427.89 491.76 19.02 o 10 8 0 146.92 165.30 14.41 o 12 8 0 310.74 300.07 17.34 o 1 9 0 33.32 24.00 7.19 o 3 9 0 764.44 748.27 17.62 o 5 9 0 120.71 147.19 13.04 o 7 9 0 350.21 366.16 17.74 o 9 9 0 1013.03 982.66 27.98 o 11 9 0 171.13 144.02 15.67 o 0 10 0 740.74 765.73 22.92 o 2 10 0 62.83 78.33 12.14 o 4 10 0 181.58 184.29 14.35 o 6 10 0 66.25 62.18 11.92 o 8 10 0 18.25 15.71 12.02 o -19 1 1 245.53 235.32 14.89 o -17 1 1 1.93 11.66 8.38 o -15 1 1 293.53 302.59 19.56 o -13 1 1 123.97 122.96 7.49 o -11 1 1 780.20 736.62 13.72 o -9 1 1 51.28 58.54 4.68 o -7 1 1 327.88 405.94 7.95 o -5 1 1 4514.82 4422.07 44.70 o -3 1 1 6411.24 6423.00 53.98 o -1 1 1 738.69 802.29 11.81 o 1 1 1 2300.26 2348.57 24.55 o 3 1 1 32637.71 29677.37 279.59 o 5 1 1 104.31 59.86 4.25 o 7 1 1 850.89 819.05 12.43 o 9 1 1 50.82 55.66 4.89 o 11 1 1 1393.50 1344.01 26.85 o 13 1 1 610.78 597.06 18.47 o 15 1 1 233.84 256.54 13.80 o 17 1 1 6.45 14.53 10.14 o -18 2 1 0.69 2.28 9.89 o -16 2 1 97.81 95.03 10.61 o -14 2 1 145.12 145.58 10.85 o -12 2 1 482.94 476.91 11.38 o -10 2 1 505.78 537.00 10.99 o -8 2 1 2.15 -3.94 3.94 o -6 2 1 4020.33 4051.59 32.35 o -4 2 1 77.62 96.89 3.48 o -2 2 1 699.66 676.80 9.35 o 0 2 1 60.08 98.86 3.24 o 2 2 1 2215.49 2336.76 25.25 o 4 2 1 1909.48 2032.23 23.42 o 6 2 1 6376.62 6684.27 67.15 o 8 2 1 1039.78 1156.63 14.26 o 10 2 1 313.93 332.34 12.69 o 12 2 1 17.63 8.76 8.28 o 14 2 1 37.18 45.08 8.77 o 16 2 1 151.68 138.87 11.58 o 18 2 1 14.27 11.52 11.04 o -19 3 1 5.58 -1.40 9.31 o -17 3 1 233.94 230.99 11.94 o -15 3 1 17.86 8.44 7.47 o -13 3 1 336.54 358.16 12.02 o -11 3 1 643.16 687.55 12.20 o -9 3 1 127.34 136.37 5.85 o -7 3 1 476.15 479.71 7.33 o -5 3 1 2356.99 2378.03 20.73 o -3 3 1 47.14 38.75 2.95 o -1 3 1 16.29 6.08 2.74 o 1 3 1 49.74 50.60 3.39 o 3 3 1 963.99 950.78 11.89 o 5 3 1 8836.82 9046.95 88.70 o 7 3 1 1754.58 1932.53 25.02 o 9 3 1 2460.00 2564.51 32.31 o 11 3 1 61.77 64.25 9.53 o 13 3 1 1060.14 1044.97 25.64 o 15 3 1 128.16 125.38 11.61 o 17 3 1 34.59 16.30 9.98 o -18 4 1 20.00 13.23 11.75 o -16 4 1 94.36 117.07 9.76 o -14 4 1 0.94 7.63 7.13 o -12 4 1 337.12 310.51 11.52 o -10 4 1 466.98 461.28 8.61 o -8 4 1 218.00 212.94 6.56 o -6 4 1 121.58 92.99 4.72 o -4 4 1 5052.21 5071.70 45.05 o -2 4 1 3652.87 3681.55 33.87 o 0 4 1 138.70 142.18 4.85 o 2 4 1 1906.72 1931.44 20.54 o 4 4 1 4215.30 4564.32 42.09 o 6 4 1 5.43 17.95 4.54 o 8 4 1 1364.04 1348.49 20.69 o 10 4 1 486.92 447.64 12.32 o 12 4 1 1262.32 1217.85 27.94 o 14 4 1 6.21 11.08 8.67 o 16 4 1 50.44 49.46 10.88 o -17 5 1 16.30 11.83 10.65 o -15 5 1 20.80 14.90 10.83 o -13 5 1 25.11 38.54 8.50 o -11 5 1 403.85 383.94 12.39 o -9 5 1 121.97 114.89 8.89 o -7 5 1 47.65 61.03 5.21 o -5 5 1 832.59 858.88 12.43 o -3 5 1 456.92 451.81 8.61 o -1 5 1 1092.38 1174.75 14.97 o 1 5 1 17.24 35.76 4.23 o 3 5 1 1148.80 1203.59 15.86 o 5 5 1 153.80 169.95 6.74 o 7 5 1 557.66 572.74 11.50 o 9 5 1 359.71 369.44 10.12 o 11 5 1 395.45 358.82 10.40 o 13 5 1 105.58 100.88 9.60 o 15 5 1 160.41 164.81 11.62 o -16 6 1 76.46 73.11 12.39 o -14 6 1 427.89 448.61 19.14 o -12 6 1 838.34 860.63 24.40 o -10 6 1 330.45 329.46 11.86 o -8 6 1 53.75 37.77 7.13 o -6 6 1 2036.98 1964.57 23.07 o -4 6 1 289.00 270.93 7.82 o -2 6 1 3992.94 4057.67 39.40 o 0 6 1 448.56 429.01 9.43 o 2 6 1 581.25 590.16 11.15 o 4 6 1 2111.94 2080.71 24.44 o 6 6 1 1648.82 1642.70 21.43 o 8 6 1 16.66 8.27 6.12 o 10 6 1 77.87 87.89 8.26 o 12 6 1 241.12 265.19 12.29 o 14 6 1 93.02 96.55 10.49 o -15 7 1 18.04 14.31 11.62 o -13 7 1 38.35 49.43 11.50 o -11 7 1 40.04 37.64 10.32 o -9 7 1 250.61 249.00 13.87 o -7 7 1 363.07 327.64 11.37 o -5 7 1 85.47 78.43 6.61 o -3 7 1 1858.60 1844.34 22.95 o -1 7 1 1.84 -5.68 5.68 o 1 7 1 20.86 16.18 5.78 o 3 7 1 20.50 14.90 5.57 o 5 7 1 18.14 9.61 5.64 o 7 7 1 0.13 8.59 5.70 o 9 7 1 51.08 50.79 8.27 o 11 7 1 3.30 7.78 8.83 o 13 7 1 31.73 35.40 12.12 o -14 8 1 221.19 274.61 18.18 o -12 8 1 52.19 50.36 12.69 o -10 8 1 46.08 58.31 12.06 o -8 8 1 17.32 18.47 10.14 o -6 8 1 125.07 120.55 11.75 o -4 8 1 2076.17 2048.56 30.24 o -2 8 1 772.26 745.78 14.15 o 0 8 1 545.57 545.27 12.28 o 2 8 1 185.36 180.27 8.22 o 4 8 1 312.05 304.01 9.77 o 6 8 1 18.74 19.66 6.42 o 8 8 1 87.42 116.23 9.75 o 10 8 1 61.19 72.59 12.66 o 12 8 1 109.96 128.51 14.13 o -11 9 1 512.30 515.26 21.05 o -9 9 1 87.65 102.42 12.61 o -7 9 1 454.04 452.39 18.75 o -5 9 1 138.62 127.66 12.48 o -3 9 1 39.10 29.49 10.32 o -1 9 1 259.70 248.27 9.85 o 1 9 1 116.57 144.48 8.99 o 3 9 1 26.93 26.56 7.05 o 5 9 1 504.22 511.63 15.67 o 7 9 1 118.11 118.10 13.35 o 9 9 1 99.36 88.48 13.56 o -8 10 1 196.84 225.41 16.31 o -6 10 1 647.91 687.63 22.92 o -4 10 1 7.37 7.71 11.26 o -2 10 1 10.15 13.99 11.65 o 0 10 1 145.73 139.71 13.57 o 2 10 1 66.38 82.38 12.37 o 4 10 1 186.22 193.06 14.54 o 6 10 1 354.67 338.63 17.81 o -20 0 2 321.74 393.00 24.79 o -18 0 2 1036.67 1035.23 36.60 o -16 0 2 43.27 37.19 8.25 o -14 0 2 83.86 73.81 8.70 o -12 0 2 2944.60 3200.66 46.85 o -10 0 2 3364.04 3714.67 50.98 o -8 0 2 14334.00 13954.84 166.22 o -6 0 2 4509.37 4676.91 47.00 o -4 0 2 43475.21 37960.33 440.43 o -2 0 2 2.55 38.05 2.79 o 0 0 2 8554.38 9010.78 118.67 o 2 0 2 2967.65 3055.69 38.70 o 10 0 2 3018.86 3064.49 66.68 o 12 0 2 1344.09 1356.91 40.69 o 14 0 2 1035.12 880.86 33.95 o 16 0 2 1171.26 1161.77 41.86 o -19 1 2 51.09 76.32 12.19 o -17 1 2 148.97 158.37 9.31 o -15 1 2 1191.34 1162.12 20.27 o -13 1 2 52.75 55.59 6.25 o -11 1 2 3385.41 3361.54 38.86 o -9 1 2 578.19 618.34 10.25 o -7 1 2 5587.27 5677.61 49.46 o -5 1 2 2436.51 2593.74 23.89 o -3 1 2 5830.82 5649.66 55.61 o -1 1 2 40804.15 34590.72 389.41 o 1 1 2 5715.04 5600.68 66.37 o 3 1 2 26271.21 25279.19 234.03 o 5 1 2 1560.18 1538.40 19.84 o 7 1 2 1615.02 1462.68 25.61 o 9 1 2 221.82 218.59 10.63 o 11 1 2 1040.19 1013.25 23.23 o 13 1 2 173.16 160.10 11.47 o 15 1 2 83.17 84.78 10.37 o 17 1 2 15.78 17.37 9.41 o -20 2 2 63.22 64.64 12.81 o -18 2 2 18.31 38.31 8.81 o -16 2 2 1720.68 1778.24 28.26 o -14 2 2 519.03 482.48 11.03 o -12 2 2 1247.29 1223.51 16.88 o -10 2 2 4455.15 4415.13 41.78 o -8 2 2 76.60 88.78 4.26 o -6 2 2 42.65 55.92 3.65 o -4 2 2 7354.62 7247.66 62.01 o -2 2 2 66.29 81.17 2.90 o 0 2 2 51.89 35.66 3.22 o 2 2 2 42479.21 38968.71 379.05 o 4 2 2 392.54 413.07 8.69 o 6 2 2 5391.10 5340.14 56.00 o 8 2 2 2081.32 2068.04 27.44 o 10 2 2 301.15 315.23 13.14 o 12 2 2 234.69 237.55 12.79 o 14 2 2 270.44 264.43 13.76 o 16 2 2 19.05 4.90 9.01 o -19 3 2 183.77 199.11 13.95 o -17 3 2 320.47 341.82 13.06 o -15 3 2 343.60 348.04 11.99 o -13 3 2 75.90 65.38 6.19 o -11 3 2 652.96 622.31 11.50 o -9 3 2 55.94 46.33 4.81 o -7 3 2 8340.14 8029.57 61.38 o -5 3 2 65.31 72.72 4.89 o -3 3 2 3882.75 4001.47 39.95 o -1 3 2 5030.20 5279.81 45.48 o 1 3 2 201.63 198.32 6.13 o 3 3 2 201.03 300.52 7.72 o 5 3 2 3434.02 3470.78 38.97 o 7 3 2 406.62 420.44 10.64 o 9 3 2 2365.74 2363.69 31.37 o 11 3 2 3559.37 3514.35 55.19 o 13 3 2 6.53 15.43 8.98 o 15 3 2 694.93 652.99 21.82 o 17 3 2 76.48 82.72 12.74 o -18 4 2 0.07 -3.91 11.42 o -16 4 2 64.90 65.53 10.94 o -14 4 2 1557.42 1611.91 26.42 o -12 4 2 899.99 911.88 15.24 o -10 4 2 82.32 59.07 5.79 o -8 4 2 11012.65 11213.98 85.12 o -6 4 2 10470.84 10850.75 90.46 o -4 4 2 790.71 810.94 10.64 o -2 4 2 8491.73 8514.50 82.08 o 0 4 2 1044.06 1377.02 15.90 o 2 4 2 3862.99 4045.20 37.80 o 4 4 2 11.92 17.29 4.59 o 6 4 2 686.47 651.51 13.41 o 8 4 2 625.48 654.04 14.30 o 10 4 2 170.28 180.98 9.95 o 12 4 2 6.38 19.37 8.42 o 14 4 2 144.80 127.91 12.35 o 16 4 2 5.63 1.42 11.22 o -17 5 2 1587.62 1701.27 38.35 o -15 5 2 825.58 845.20 25.14 o -13 5 2 267.82 247.39 13.79 o -11 5 2 640.38 645.39 15.04 o -9 5 2 2240.17 2282.12 30.63 o -7 5 2 41.15 28.90 5.80 o -5 5 2 663.13 731.75 10.99 o -3 5 2 3304.73 3455.66 33.20 o -1 5 2 932.49 918.16 12.86 o 1 5 2 7162.88 7141.57 62.90 o 3 5 2 685.33 623.09 11.15 o 5 5 2 343.13 340.06 9.07 o 7 5 2 2133.40 2058.30 25.25 o 9 5 2 46.06 44.77 6.89 o 11 5 2 303.91 290.27 11.27 o 13 5 2 6.30 0.17 7.02 o 15 5 2 17.56 20.30 9.29 o -16 6 2 354.87 384.86 18.80 o -14 6 2 39.82 41.97 11.51 o -12 6 2 108.35 97.31 10.87 o -10 6 2 1275.72 1313.61 29.39 o -8 6 2 2.24 -6.38 6.38 o -6 6 2 2754.68 2718.03 34.37 o -4 6 2 809.76 798.39 12.59 o -2 6 2 728.71 738.10 12.24 o 0 6 2 368.16 370.92 9.10 o 2 6 2 1143.87 1078.53 15.90 o 4 6 2 81.59 48.45 5.80 o 6 6 2 546.26 506.10 11.46 o 8 6 2 201.54 171.49 8.20 o 10 6 2 93.30 93.78 7.25 o 12 6 2 99.88 99.52 9.87 o 14 6 2 141.22 156.97 11.93 o -15 7 2 19.96 6.65 11.16 o -13 7 2 167.04 159.94 14.49 o -11 7 2 11.49 0.02 9.30 o -9 7 2 293.49 278.09 14.00 o -7 7 2 4722.21 4740.00 69.57 o -5 7 2 720.28 672.36 15.24 o -3 7 2 5037.68 5103.35 48.99 o -1 7 2 4753.64 4656.60 45.64 o 1 7 2 515.45 485.83 10.99 o 3 7 2 293.42 243.65 8.71 o 5 7 2 13.89 4.72 5.61 o 7 7 2 0.92 -0.29 5.87 o 9 7 2 166.72 185.33 9.34 o 11 7 2 930.38 1004.01 22.95 o 13 7 2 111.66 129.02 11.78 o -14 8 2 126.41 132.02 14.26 o -12 8 2 125.20 113.26 13.74 o -10 8 2 449.25 419.93 18.67 o -8 8 2 49.02 48.21 10.74 o -6 8 2 364.42 363.86 16.15 o -4 8 2 214.46 195.49 12.91 o -2 8 2 1.00 -5.80 7.10 o 0 8 2 620.91 640.48 13.33 o 2 8 2 837.84 865.85 15.67 o 4 8 2 0.05 3.46 6.37 o 6 8 2 970.72 929.93 17.23 o 8 8 2 932.40 902.02 21.05 o 10 8 2 33.93 15.94 9.82 o -11 9 2 343.00 379.76 18.41 o -9 9 2 39.57 39.17 11.96 o -7 9 2 15.99 14.73 9.40 o -5 9 2 6.87 -8.27 10.08 o -3 9 2 287.26 256.65 15.04 o -1 9 2 64.11 43.26 11.05 o 1 9 2 998.33 1004.40 20.89 o 3 9 2 845.85 855.25 16.64 o 5 9 2 15.35 6.25 7.17 o 7 9 2 569.07 628.78 17.85 o 9 9 2 50.22 66.01 13.33 o -8 10 2 607.79 645.46 23.50 o -6 10 2 297.58 296.08 16.96 o -4 10 2 9.71 17.07 11.34 o -2 10 2 638.76 670.17 22.76 o 0 10 2 199.86 202.57 14.39 o 2 10 2 34.95 26.46 11.30 o 4 10 2 55.24 28.63 12.68 o 6 10 2 17.47 27.34 12.32 o -21 1 3 90.74 87.39 17.28 o -19 1 3 416.81 451.38 15.20 o -17 1 3 4.04 1.14 5.62 o -15 1 3 422.05 452.08 10.72 o -13 1 3 1530.93 1486.03 19.21 o -11 1 3 1268.60 1244.47 15.94 o -9 1 3 2627.52 2704.85 23.46 o -7 1 3 1470.60 1334.19 14.61 o -5 1 3 11748.21 11893.00 98.60 o -3 1 3 8652.57 8516.84 64.54 o -1 1 3 21242.81 20516.86 138.20 o 1 1 3 1725.38 1654.97 19.76 o 3 1 3 2973.93 3050.81 33.79 o 5 1 3 1894.95 1819.75 23.66 o 7 1 3 2153.65 2201.80 35.58 o 9 1 3 498.38 497.76 15.90 o 11 1 3 378.54 346.63 20.53 o 13 1 3 218.76 215.16 12.62 o 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