#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2015339.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_2015339_Fobs loop_ _publ_author_name 'Nakano, Taku' 'Kakuda, Hiroko' 'Mori, Yoshihiro' 'Shiro, Motoo' _publ_section_title ; (1Z,2Z)-1,2-Bis(3-methyl-2,3-dihydro-1,3-benzothiazol-2-ylidene)hydrazine ; _journal_coeditor_code AV3007 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o331 _journal_page_last o332 _journal_volume 62 _journal_year 2006 _space_group_IT_number 5 _symmetry_space_group_name_Hall 'C 2y' _symmetry_space_group_name_H-M 'C 1 2 1' _cell_angle_alpha 90.000 _cell_angle_beta 104.235 _cell_angle_gamma 90.000 _cell_length_a 16.0038 _cell_length_b 5.8679 _cell_length_c 15.9529 _exptl_crystal_F_000 680.00 _reflns_d_resolution_high 0.8304 _[local]_cod_data_source_file av3007Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' toyama' _shelx_refln_list_code 4 _shelx_f_calc_maximum 293.28 _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' 'x+1/2, y+1/2, 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 0 -6 0 1921.54 1876.53 148.20 o 2 -6 0 27.79 0.60 7.33 o 4 -6 0 245.49 275.16 37.33 o 6 -6 0 1123.55 1176.79 89.13 o 8 -6 0 46.55 46.84 10.00 o 1 -5 0 1281.59 1293.15 78.88 o 3 -5 0 93.85 69.15 24.48 o 5 -5 0 185.05 185.07 31.61 o 7 -5 0 508.67 550.52 56.78 o 9 -5 0 235.63 173.23 24.88 o 11 -5 0 220.66 219.70 26.22 o 0 -4 0 108.70 106.73 21.28 o 2 -4 0 53.05 54.05 6.14 o 4 -4 0 591.84 534.75 22.73 o 6 -4 0 206.05 215.48 15.89 o 8 -4 0 641.22 574.19 33.05 o 10 -4 0 5132.54 5027.21 380.47 o 12 -4 0 908.66 960.51 57.37 o 14 -4 0 320.94 404.85 31.34 o 1 -3 0 31.68 35.88 2.42 o 3 -3 0 5669.81 6240.39 110.20 o 5 -3 0 2314.69 2392.72 50.19 o 7 -3 0 636.26 581.33 23.77 o 9 -3 0 823.20 784.46 36.65 o 11 -3 0 393.74 421.62 55.97 o 13 -3 0 352.91 370.95 34.02 o 15 -3 0 2024.12 2011.82 95.59 o 0 -2 0 10746.65 11011.55 196.97 o 2 -2 0 1129.09 1225.28 29.14 o 4 -2 0 1207.72 1284.89 23.41 o 6 -2 0 2584.95 2564.51 53.49 o 8 -2 0 1838.20 1779.20 84.95 o 10 -2 0 1609.03 1517.17 60.88 o 12 -2 0 980.85 984.44 48.05 o 14 -2 0 37.36 55.59 12.51 o 16 -2 0 1359.12 1448.71 70.94 o 1 -1 0 4050.87 4353.17 46.61 o 3 -1 0 4999.72 5010.25 54.70 o 5 -1 0 5014.98 5030.08 65.64 o 7 -1 0 3341.79 3414.45 43.36 o 9 -1 0 735.86 824.78 19.02 o 11 -1 0 1697.28 1629.22 55.53 o 13 -1 0 201.72 201.74 17.64 o 15 -1 0 384.37 370.06 31.82 o 17 -1 0 20.61 12.38 12.67 o 2 0 0 10532.74 9889.71 94.19 o 4 0 0 4032.08 3989.82 57.79 o 6 0 0 924.05 867.29 15.98 o 8 0 0 591.48 808.70 19.72 o 10 0 0 31.10 37.73 5.32 o 12 0 0 1237.93 1095.59 47.32 o 14 0 0 145.71 143.80 15.02 o 16 0 0 0.03 0.34 4.62 o 18 0 0 0.30 -0.06 4.37 o 1 1 0 4028.38 4569.90 68.94 o 3 1 0 5040.11 5146.42 115.64 o 5 1 0 5020.71 5156.49 106.60 o 7 1 0 3345.94 3497.88 83.96 o 9 1 0 773.11 877.90 22.11 o 11 1 0 1683.73 1649.27 107.91 o 13 1 0 199.97 191.50 16.90 o 15 1 0 388.54 342.19 29.37 o 17 1 0 21.23 14.84 9.46 o 0 2 0 10744.50 10862.85 243.75 o 2 2 0 1126.92 1214.33 12.60 o 4 2 0 1235.34 1285.24 25.48 o 6 2 0 2588.28 2568.26 55.85 o 8 2 0 1837.18 1872.47 47.90 o 10 2 0 1583.73 1510.76 72.78 o 12 2 0 953.70 907.81 81.30 o 14 2 0 41.84 0.64 9.53 o 16 2 0 1359.72 1257.79 64.77 o 1 3 0 31.80 37.16 4.94 o 3 3 0 5661.57 5977.11 125.09 o 5 3 0 2330.35 2357.93 59.00 o 7 3 0 624.08 618.57 29.23 o 9 3 0 840.36 881.79 49.33 o 11 3 0 388.23 415.38 52.12 o 13 3 0 352.72 398.35 48.68 o 15 3 0 2027.35 1987.68 125.55 o 2 4 0 54.86 56.42 11.19 o 4 4 0 574.23 496.16 46.45 o 6 4 0 209.84 200.18 21.53 o 8 4 0 648.16 645.88 43.25 o 10 4 0 5133.43 5177.69 245.29 o 12 4 0 920.05 926.39 86.17 o 14 4 0 321.36 415.28 41.36 o 5 5 0 185.71 191.96 31.52 o 7 5 0 507.23 530.82 40.79 o 9 5 0 225.65 193.80 24.49 o 11 5 0 217.64 236.99 20.12 o 13 5 0 1400.34 1552.36 88.16 o 2 6 0 30.51 -1.30 7.72 o 4 6 0 251.63 283.19 40.24 o 6 6 0 1122.16 1199.10 95.77 o 8 6 0 42.90 46.86 12.13 o 1 7 0 139.50 169.18 15.77 o -6 -6 1 702.14 717.56 62.20 o -4 -6 1 60.26 64.92 19.06 o -2 -6 1 2747.19 2736.38 173.57 o 0 -6 1 2912.54 2908.84 218.88 o 2 -6 1 303.62 341.21 44.54 o 4 -6 1 347.72 357.96 44.01 o 6 -6 1 146.67 163.70 25.44 o 8 -6 1 161.14 170.48 19.32 o -11 -5 1 216.98 215.41 18.09 o -9 -5 1 272.17 200.16 28.86 o -7 -5 1 423.35 444.60 38.50 o -5 -5 1 837.54 878.79 62.18 o -3 -5 1 205.77 233.15 26.23 o -1 -5 1 474.96 516.86 42.58 o 1 -5 1 2823.44 2484.24 318.05 o 3 -5 1 1538.93 1423.34 120.95 o 5 -5 1 371.72 410.93 49.07 o 7 -5 1 1287.65 1234.74 101.67 o 9 -5 1 39.67 35.38 15.70 o 11 -5 1 463.09 359.53 35.32 o -14 -4 1 86.80 92.48 15.35 o -12 -4 1 988.47 954.44 63.28 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226.52 107.31 o -12 -2 1 6714.53 6515.46 236.22 o -10 -2 1 3439.37 3428.31 102.39 o -8 -2 1 2346.80 2307.21 56.73 o -6 -2 1 1064.30 956.83 22.63 o -4 -2 1 5334.25 5568.52 83.92 o -2 -2 1 4257.76 4315.16 64.80 o 0 -2 1 663.38 687.66 11.90 o 2 -2 1 2319.31 2373.12 32.95 o 4 -2 1 11323.77 12475.97 197.98 o 6 -2 1 851.84 935.98 23.49 o 8 -2 1 1454.70 1549.30 40.98 o 10 -2 1 802.60 834.61 32.65 o 12 -2 1 603.17 560.60 34.02 o 14 -2 1 264.87 239.66 25.17 o 16 -2 1 274.02 278.43 23.46 o -17 -1 1 535.37 562.48 35.21 o -15 -1 1 2469.74 2446.34 100.11 o -13 -1 1 1341.24 1230.51 57.38 o -11 -1 1 2855.49 2632.64 82.20 o -9 -1 1 604.78 553.14 14.37 o -7 -1 1 3409.07 3454.41 54.90 o -5 -1 1 559.45 550.41 7.92 o -3 -1 1 937.70 872.35 11.26 o -1 -1 1 9058.76 9633.53 76.04 o 1 -1 1 6398.63 6936.86 67.37 o 3 -1 1 2919.00 2960.97 42.49 o 5 -1 1 3588.95 3540.47 45.92 o 7 -1 1 3580.92 3825.01 68.59 o 9 -1 1 927.51 953.39 22.07 o 11 -1 1 3371.50 3074.79 87.22 o 13 -1 1 948.82 781.90 91.14 o 15 -1 1 509.84 547.08 40.93 o 17 -1 1 1563.20 1669.60 73.84 o -18 0 1 2157.86 2240.43 124.41 o -16 0 1 313.87 298.70 26.52 o -14 0 1 1810.85 1605.09 73.20 o -12 0 1 5617.04 5191.77 176.56 o -10 0 1 516.20 484.23 15.02 o -8 0 1 3.76 3.87 1.62 o -6 0 1 2478.75 2450.59 41.07 o -4 0 1 19.96 19.75 3.68 o -2 0 1 292.39 290.83 6.36 o 2 0 1 140.31 135.84 2.92 o 4 0 1 746.75 717.91 11.05 o 6 0 1 22.89 12.54 4.41 o 8 0 1 188.52 345.81 8.03 o 10 0 1 371.92 353.12 10.85 o 12 0 1 2224.14 2056.77 78.47 o 14 0 1 185.14 191.92 24.37 o 16 0 1 15.43 5.49 9.46 o 18 0 1 152.64 143.54 18.95 o -17 1 1 533.63 521.28 48.29 o -15 1 1 2470.94 2360.85 119.46 o -13 1 1 1353.14 1227.73 57.27 o -11 1 1 2861.36 2770.50 167.56 o -9 1 1 595.93 527.96 13.76 o -7 1 1 3413.58 3630.53 58.28 o -5 1 1 555.21 559.47 9.34 o -3 1 1 919.35 868.99 9.01 o -1 1 1 9074.09 9733.60 70.93 o 1 1 1 6417.98 6853.14 78.79 o 3 1 1 2884.41 2944.03 30.10 o 5 1 1 3598.17 3648.12 68.32 o 7 1 1 3579.29 3887.98 71.31 o 9 1 1 885.40 951.22 23.25 o 11 1 1 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2741.36 118.84 o 9 3 1 951.70 781.83 238.59 o 11 3 1 1488.36 1515.61 83.66 o 13 3 1 217.51 216.46 34.42 o 15 3 1 87.59 88.20 11.78 o -14 4 1 85.43 91.06 20.79 o -12 4 1 980.44 998.31 108.83 o -10 4 1 1458.02 1505.26 85.27 o -8 4 1 1581.78 1513.66 82.51 o -6 4 1 21.50 23.59 21.04 o -4 4 1 1630.81 1476.26 99.77 o -2 4 1 1309.48 1200.17 71.60 o 0 4 1 16.29 1.01 5.28 o 2 4 1 842.27 736.88 53.03 o 4 4 1 1713.24 1557.68 108.40 o 6 4 1 418.59 404.67 35.83 o 8 4 1 613.28 620.63 43.35 o 10 4 1 2880.01 2967.81 147.28 o 12 4 1 510.31 484.61 55.06 o 14 4 1 120.02 137.09 14.76 o -13 5 1 263.32 261.36 27.34 o -11 5 1 221.81 259.57 31.31 o -9 5 1 280.84 270.42 24.05 o -7 5 1 435.21 484.84 41.44 o -5 5 1 839.61 864.95 61.05 o 3 5 1 1545.46 1574.11 131.51 o 5 5 1 369.17 406.08 47.28 o 7 5 1 1273.75 1229.43 72.96 o 9 5 1 44.26 73.26 13.26 o 11 5 1 463.89 428.30 28.36 o -8 6 1 31.73 0.35 2.54 o -6 6 1 710.24 793.60 67.17 o -4 6 1 55.34 77.54 21.21 o -2 6 1 2743.19 1606.25 152.93 o 0 6 1 2912.16 3137.94 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11.27 o 4 -4 2 478.97 471.82 24.17 o 6 -4 2 133.70 98.26 26.74 o 8 -4 2 670.73 604.89 43.46 o 10 -4 2 1654.63 1565.08 196.29 o 12 -4 2 701.46 696.65 76.63 o 14 -4 2 16.04 0.37 3.01 o -17 -3 2 447.31 491.04 29.90 o -15 -3 2 80.07 84.56 18.54 o -13 -3 2 98.71 104.83 18.68 o -11 -3 2 743.94 718.44 74.88 o -9 -3 2 683.14 617.13 39.74 o -7 -3 2 476.75 478.62 24.69 o -5 -3 2 2664.63 2924.52 80.16 o -3 -3 2 721.78 742.89 34.37 o -1 -3 2 26.62 34.46 1.57 o 1 -3 2 65.59 72.06 3.15 o 3 -3 2 1256.25 1350.26 30.74 o 5 -3 2 1576.55 1531.98 46.01 o 7 -3 2 2337.86 2241.88 71.77 o 9 -3 2 796.28 735.82 32.19 o 11 -3 2 2012.82 1873.01 68.50 o 13 -3 2 383.97 456.47 45.48 o 15 -3 2 1145.44 1194.71 115.95 o -18 -2 2 2.27 5.75 4.72 o -16 -2 2 1674.15 1631.38 71.05 o -14 -2 2 124.93 130.99 20.57 o -12 -2 2 1362.23 1305.00 65.56 o -10 -2 2 1534.24 1585.57 52.21 o -8 -2 2 1916.11 1747.47 37.92 o -6 -2 2 3658.56 3560.21 55.21 o -4 -2 2 1800.86 1882.43 24.80 o -2 -2 2 149.97 119.86 4.42 o 0 -2 2 1661.96 1662.94 25.71 o 2 -2 2 32.50 28.64 3.30 o 4 -2 2 4236.72 4560.27 78.04 o 6 -2 2 1144.71 1119.09 26.58 o 8 -2 2 1036.18 1027.50 30.96 o 10 -2 2 1831.40 1739.95 59.98 o 12 -2 2 976.95 926.80 51.31 o 14 -2 2 176.61 175.81 21.81 o 16 -2 2 660.56 703.33 39.28 o -17 -1 2 567.23 506.24 34.35 o -15 -1 2 351.51 280.87 22.61 o -13 -1 2 482.14 402.49 49.92 o -11 -1 2 1658.77 1680.88 54.67 o -9 -1 2 1298.49 1310.05 30.79 o -7 -1 2 2280.13 2117.87 27.18 o -5 -1 2 184.41 187.62 3.87 o -3 -1 2 2010.43 1956.14 33.07 o -1 -1 2 6843.05 7491.91 74.10 o 1 -1 2 3281.38 3430.68 54.21 o 3 -1 2 200.11 218.30 5.44 o 5 -1 2 9346.79 9267.93 172.83 o 7 -1 2 1125.37 1154.44 18.83 o 9 -1 2 1719.76 1751.00 46.17 o 11 -1 2 2712.84 2456.77 71.01 o 13 -1 2 328.02 345.84 25.31 o 15 -1 2 1809.68 1721.46 99.38 o 17 -1 2 21.79 28.77 25.86 o -18 0 2 0.34 5.43 7.12 o -16 0 2 2.08 -1.10 4.91 o -14 0 2 163.52 166.82 16.17 o -12 0 2 1954.76 1885.35 72.90 o -10 0 2 8.85 7.53 2.46 o -8 0 2 1733.05 1860.55 35.66 o -6 0 2 16437.60 17144.41 312.44 o -4 0 2 759.84 799.01 14.58 o -2 0 2 5442.37 5981.36 224.88 o 0 0 2 13631.61 14116.54 149.35 o 2 0 2 1981.52 1806.73 24.91 o 4 0 2 154.12 130.00 4.62 o 6 0 2 2344.70 2414.70 49.25 o 8 0 2 493.74 358.95 10.17 o 10 0 2 636.52 609.37 16.45 o 12 0 2 459.65 430.40 31.89 o 14 0 2 109.01 123.79 17.50 o 16 0 2 18.98 21.06 13.33 o 18 0 2 8.59 8.02 6.22 o -17 1 2 565.72 534.33 32.63 o -15 1 2 341.83 294.23 26.41 o -13 1 2 468.22 432.54 26.23 o -11 1 2 1662.95 1794.93 79.22 o -9 1 2 1268.45 1260.23 35.61 o -7 1 2 2268.81 2197.26 46.57 o -5 1 2 177.62 183.33 3.77 o -3 1 2 2003.39 1933.17 20.89 o -1 1 2 6840.59 7444.77 64.24 o 1 1 2 3274.78 3487.36 31.77 o 3 1 2 215.73 246.90 4.32 o 5 1 2 9334.62 9278.81 249.26 o 7 1 2 1124.92 1142.01 23.93 o 9 1 2 1744.09 1781.55 40.06 o 11 1 2 2727.59 2569.34 92.97 o 13 1 2 339.16 305.40 38.29 o 15 1 2 1815.41 1753.29 132.43 o 17 1 2 21.15 18.48 14.02 o -18 2 2 2.81 -0.87 4.01 o -16 2 2 1675.34 1611.67 81.23 o -14 2 2 137.21 147.36 19.54 o -12 2 2 1377.39 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