#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/51/2215124.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_2215124_Fobs loop_ _publ_author_name 'Ge, Chun-Hua' 'Guo, Zhi-Jun' 'Yanan, Guo' 'Guan, Wei' 'Zhang, Xiang-Dong' _publ_section_title ; (E)-2-(2-Anilinovinyl)-3,4-dimethylthiazol-3-ium iodide ; _journal_coeditor_code HB2497 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3798 _journal_volume 63 _journal_year 2007 _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 114.118 _cell_angle_gamma 90.000 _cell_length_a 15.8296 _cell_length_b 11.3918 _cell_length_c 16.7866 _exptl_crystal_F_000 1408.00 _reflns_d_resolution_high 0.7696 _[local]_cod_data_source_file hb2497Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' GCH1 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 664.70 _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 0 154.65 212.31 16.49 o 4 0 0 73825.20 65209.41 920.70 o 6 0 0 66534.84 55277.95 1035.31 o 8 0 0 682.71 846.27 49.48 o 10 0 0 31449.06 26855.51 1006.55 o 12 0 0 17920.66 18090.46 637.34 o 14 0 0 618.87 653.41 66.82 o 16 0 0 10621.92 11021.33 395.43 o 18 0 0 899.35 1129.20 107.84 o 1 1 0 36673.07 29901.73 4848.74 o 3 1 0 597.22 706.23 39.12 o 5 1 0 146395.50 127285.11 3287.37 o 7 1 0 42228.07 38947.58 685.21 o 9 1 0 5367.59 5003.32 148.00 o 11 1 0 28159.36 25311.87 997.04 o 13 1 0 5822.31 5801.85 167.40 o 15 1 0 2811.96 2957.37 113.13 o 17 1 0 5645.49 5970.78 221.61 o 0 2 0 17880.72 20893.16 425.04 o 2 2 0 77129.06 77820.49 888.13 o 4 2 0 64198.16 64771.26 999.36 o 6 2 0 41132.25 37116.00 908.01 o 8 2 0 6838.25 6655.51 271.94 o 10 2 0 14259.98 13323.72 463.10 o 12 2 0 20542.24 19542.35 704.16 o 14 2 0 127.20 238.95 56.25 o 16 2 0 4145.44 4065.12 145.06 o 18 2 0 3247.78 3646.43 150.98 o 1 3 0 73426.15 74166.16 675.21 o 3 3 0 3089.02 3457.38 137.45 o 5 3 0 13062.68 11875.63 519.77 o 7 3 0 40159.05 39150.68 1042.92 o 9 3 0 631.98 714.31 51.17 o 11 3 0 22167.41 19939.48 953.69 o 13 3 0 4811.92 5119.89 226.26 o 15 3 0 429.97 379.36 68.09 o 17 3 0 5528.25 6241.47 281.24 o 0 4 0 57229.18 60265.88 998.94 o 2 4 0 5335.33 5187.98 201.73 o 4 4 0 18497.30 17194.72 622.12 o 6 4 0 102229.14 109740.50 1714.95 o 8 4 0 2034.53 1878.19 71.05 o 10 4 0 20745.00 19747.89 938.46 o 12 4 0 13419.64 13547.87 518.92 o 14 4 0 0.48 -54.98 56.25 o 16 4 0 4403.72 4630.57 204.69 o 18 4 0 2080.36 2237.25 134.07 o 1 5 0 87099.83 91190.02 1074.64 o 3 5 0 2477.88 2716.85 96.85 o 5 5 0 74552.45 74752.63 1429.47 o 7 5 0 13996.50 14027.04 464.79 o 9 5 0 8878.57 8319.29 301.97 o 11 5 0 21152.21 20166.16 719.39 o 13 5 0 1762.41 1757.24 90.93 o 15 5 0 4485.42 4329.02 161.56 o 17 5 0 1782.84 2076.12 141.68 o 0 6 0 101461.13 102105.92 1638.82 o 2 6 0 12724.81 13247.59 598.43 o 4 6 0 34220.31 34537.46 1017.13 o 6 6 0 32615.51 32201.24 1070.84 o 8 6 0 415.26 554.87 49.06 o 10 6 0 10347.14 10960.85 419.12 o 12 6 0 9026.18 9027.68 423.77 o 14 6 0 12.92 45.25 66.40 o 16 6 0 5512.51 5604.55 211.46 o 1 7 0 22591.03 22766.05 729.96 o 3 7 0 840.10 903.36 54.56 o 5 7 0 20403.33 20147.98 853.46 o 7 7 0 8836.43 8943.52 352.29 o 9 7 0 73.01 67.67 43.56 o 11 7 0 10405.35 10679.61 398.39 o 13 7 0 2272.81 2452.94 145.06 o 15 7 0 145.71 118.00 65.13 o 0 8 0 12776.39 13547.02 496.09 o 2 8 0 3992.58 4155.20 173.82 o 4 8 0 4511.33 4967.63 186.51 o 6 8 0 12287.53 12326.47 469.44 o 8 8 0 2404.03 2386.55 98.12 o 10 8 0 3788.89 3662.50 150.56 o 12 8 0 5855.89 6234.28 249.10 o 14 8 0 156.17 163.67 73.59 o 1 9 0 14039.19 14559.34 662.51 o 3 9 0 71.42 82.89 39.75 o 5 9 0 11022.60 11176.54 440.26 o 7 9 0 8344.43 8218.63 361.60 o 9 9 0 942.28 1010.78 75.28 o 11 9 0 4581.32 4610.27 237.26 o 13 9 0 2841.06 2468.17 127.72 o 0 10 0 19118.79 20180.12 674.56 o 2 10 0 2135.74 2353.98 117.15 o 4 10 0 5620.55 6527.37 303.23 o 6 10 0 17443.83 17665.00 666.95 o 8 10 0 42.24 79.51 54.13 o 10 10 0 6905.38 6651.29 275.74 o 12 10 0 1894.35 1841.82 117.15 o 1 11 0 9148.20 9151.84 251.46 o 3 11 0 645.65 637.34 65.13 o 5 11 0 9916.15 8993.85 407.27 o 7 11 0 2652.69 2771.40 122.65 o 9 11 0 1027.13 853.46 85.85 o 11 11 0 4556.73 4183.54 224.99 o 0 12 0 3901.31 3907.37 188.20 o 2 12 0 2418.61 2294.77 112.07 o 4 12 0 1565.52 1584.26 97.69 o 6 12 0 1829.51 1733.98 112.07 o 8 12 0 271.80 278.71 73.17 o 10 12 0 527.05 417.00 91.77 o 1 13 0 1604.95 1690.33 78.38 o 3 13 0 273.91 307.46 83.74 o 5 13 0 2161.07 1627.82 115.46 o 7 13 0 656.67 663.14 82.89 o 0 14 0 1851.58 1672.65 118.42 o 2 14 0 97.11 156.48 63.86 o 4 14 0 3.83 -60.05 60.05 o 6 14 0 1894.79 1860.01 126.88 o -19 1 1 262.72 269.47 52.03 o -17 1 1 39.23 -17.06 54.77 o -15 1 1 527.23 441.57 44.84 o -13 1 1 469.19 436.26 109.54 o -11 1 1 300.82 267.19 30.19 o -9 1 1 2858.63 2646.74 74.66 o -7 1 1 39.41 86.89 31.93 o -5 1 1 9566.52 8439.53 387.61 o -3 1 1 1888.69 2047.40 79.51 o -1 1 1 15708.40 14731.01 565.32 o 1 1 1 0.59 -1.53 9.84 o 3 1 1 16518.30 15357.96 314.00 o 5 1 1 1373.05 1146.99 53.50 o 7 1 1 5117.33 5574.81 156.25 o 9 1 1 2592.46 2579.51 128.36 o 11 1 1 499.33 439.48 35.57 o 13 1 1 843.31 912.17 49.94 o 15 1 1 48.75 58.62 41.78 o 17 1 1 5.15 71.21 43.51 o -18 2 1 50.56 -12.69 57.09 o -16 2 1 90.46 92.62 50.33 o -14 2 1 189.47 235.57 56.25 o -12 2 1 41.86 -8.04 43.14 o -10 2 1 949.92 895.32 54.56 o -8 2 1 13.38 -7.19 27.49 o -6 2 1 1160.77 1272.57 50.75 o -4 2 1 75.18 88.81 22.84 o -2 2 1 1727.29 1751.74 52.44 o 0 2 1 8633.75 9153.35 209.45 o 2 2 1 57816.15 56988.24 808.20 o 4 2 1 11906.33 11872.25 488.05 o 6 2 1 683.78 663.56 40.18 o 8 2 1 5413.31 5627.82 228.80 o 10 2 1 2675.56 2513.42 116.30 o 12 2 1 72.09 96.00 41.02 o 14 2 1 647.60 531.19 66.82 o 16 2 1 287.45 288.86 76.97 o 18 2 1 40.05 103.19 64.71 o -17 3 1 18.67 -29.60 57.52 o -15 3 1 135.81 174.67 55.83 o -13 3 1 997.38 986.25 75.70 o -11 3 1 38.70 27.49 42.29 o -9 3 1 978.82 1035.31 69.36 o -7 3 1 573.77 739.27 42.72 o -5 3 1 218.37 362.44 30.03 o -3 3 1 3601.93 4310.84 171.71 o -1 3 1 1239.20 1327.13 81.41 o 1 3 1 50305.19 54282.70 808.84 o 3 3 1 201.12 179.74 25.80 o 5 3 1 202.55 214.00 29.60 o 7 3 1 138.33 116.73 33.83 o 9 3 1 244.99 247.41 39.33 o 11 3 1 152.90 145.48 46.52 o 13 3 1 11.55 35.95 42.72 o 15 3 1 34.10 106.58 62.17 o 17 3 1 19.15 49.48 53.71 o -18 4 1 927.16 916.47 96.43 o -16 4 1 0.01 -14.38 55.83 o -14 4 1 830.72 924.51 74.86 o -12 4 1 159.49 175.94 48.64 o -10 4 1 1820.02 1735.25 74.43 o -8 4 1 2262.64 2401.35 98.54 o -6 4 1 1493.99 1804.61 64.28 o -4 4 1 6023.36 6442.78 239.80 o -2 4 1 30.91 -4.23 21.99 o 0 4 1 434.34 468.56 23.68 o 2 4 1 2861.89 3225.62 115.88 o 4 4 1 689.05 730.81 41.45 o 6 4 1 693.90 628.46 42.72 o 8 4 1 0.80 66.40 31.30 o 10 4 1 707.26 631.42 55.40 o 12 4 1 440.65 562.49 69.36 o 14 4 1 79.99 49.48 52.87 o 16 4 1 7.14 58.36 66.40 o -17 5 1 0.21 -58.79 58.79 o -15 5 1 545.18 508.77 72.74 o -13 5 1 575.08 678.37 75.70 o -11 5 1 207.34 295.62 48.64 o -9 5 1 633.20 643.69 52.44 o -7 5 1 2000.74 2344.68 93.47 o -5 5 1 3.41 -2.96 24.53 o -3 5 1 6657.75 7481.06 257.98 o -1 5 1 423.58 504.75 26.46 o 1 5 1 265.56 238.44 21.31 o 3 5 1 666.04 618.73 40.60 o 5 5 1 153.92 176.36 33.41 o 7 5 1 167.06 205.12 37.64 o 9 5 1 22.19 62.17 41.02 o 11 5 1 137.20 120.96 46.52 o 13 5 1 234.51 266.02 56.67 o 15 5 1 13.94 118.00 59.63 o 17 5 1 166.70 105.73 63.44 o -16 6 1 447.93 322.69 81.20 o -14 6 1 186.76 171.28 81.62 o -12 6 1 272.15 335.80 64.28 o -10 6 1 381.83 238.53 46.94 o -8 6 1 92.54 43.56 33.41 o -6 6 1 1196.14 1111.44 59.63 o -4 6 1 4575.56 4922.81 192.85 o -2 6 1 2804.99 2828.50 117.15 o 0 6 1 7177.17 7871.14 204.12 o 2 6 1 350.34 427.15 54.13 o 4 6 1 7452.63 7467.52 289.70 o 6 6 1 768.74 839.92 54.98 o 8 6 1 1055.33 1143.16 80.78 o 10 6 1 2146.14 2185.66 92.62 o 12 6 1 5.28 -46.52 46.52 o 14 6 1 193.61 303.66 63.86 o 16 6 1 675.93 742.65 88.39 o -15 7 1 1.85 -21.57 50.75 o -13 7 1 42.44 86.70 64.28 o -11 7 1 1.67 -10.15 44.83 o -9 7 1 199.67 177.63 43.98 o -7 7 1 547.87 527.81 53.29 o -5 7 1 443.27 372.17 43.14 o -3 7 1 389.02 295.62 40.18 o -1 7 1 3416.55 3752.03 111.84 o 1 7 1 1134.62 1072.05 78.87 o 3 7 1 1955.88 1914.14 69.78 o 5 7 1 3953.91 3871.00 152.25 o 7 7 1 53.38 33.41 48.21 o 9 7 1 2256.94 2312.96 92.20 o 11 7 1 491.82 699.09 69.78 o 13 7 1 212.85 395.85 71.90 o 15 7 1 955.23 883.91 91.77 o -16 8 1 294.26 260.94 76.13 o -14 8 1 29.90 81.20 55.83 o -12 8 1 1056.99 890.25 79.51 o -10 8 1 26.78 8.04 41.87 o -8 8 1 977.79 880.52 65.55 o -6 8 1 538.36 523.58 54.56 o -4 8 1 466.89 355.25 48.64 o -2 8 1 411.69 387.82 46.10 o 0 8 1 197.90 171.64 29.16 o 2 8 1 399.86 419.12 46.94 o 4 8 1 1387.48 1528.02 74.43 o 6 8 1 42.71 56.25 38.91 o 8 8 1 654.28 615.35 65.13 o 10 8 1 162.20 143.79 51.17 o 12 8 1 92.41 70.63 68.94 o 14 8 1 162.65 189.05 67.24 o -15 9 1 416.81 433.07 79.51 o -13 9 1 633.11 718.97 90.51 o -11 9 1 52.20 124.76 51.17 o -9 9 1 2313.77 2393.31 104.04 o -7 9 1 1396.77 1362.65 79.09 o -5 9 1 968.46 938.04 67.67 o -3 9 1 3131.48 3345.31 130.26 o -1 9 1 149.81 135.55 57.09 o 1 9 1 2733.69 2806.94 78.55 o 3 9 1 22.59 8.46 36.79 o 5 9 1 613.06 477.48 58.36 o 7 9 1 110.69 168.75 47.79 o 9 9 1 61.13 63.86 40.18 o 11 9 1 1.14 -2.54 60.48 o 13 9 1 4.96 -42.72 50.33 o -14 10 1 787.00 744.34 92.62 o -12 10 1 63.45 89.66 76.55 o -10 10 1 30.70 90.93 56.25 o -8 10 1 435.60 448.30 75.28 o -6 10 1 92.10 101.50 45.25 o -4 10 1 421.17 418.27 57.94 o -2 10 1 890.69 746.88 68.09 o 0 10 1 12.72 11.01 59.63 o 2 10 1 417.81 334.53 55.83 o 4 10 1 979.72 972.30 76.55 o 6 10 1 136.55 146.75 59.21 o 8 10 1 19.80 85.85 46.10 o 10 10 1 57.28 50.75 56.25 o 12 10 1 38.28 -10.15 59.21 o -11 11 1 424.81 443.22 85.01 o -9 11 1 36.75 133.22 54.98 o -7 11 1 818.26 776.48 85.43 o -5 11 1 951.40 914.36 78.24 o -3 11 1 1196.93 1096.64 87.12 o -1 11 1 1251.45 1211.83 58.76 o 1 11 1 106.01 54.56 66.40 o 3 11 1 1006.77 920.28 85.85 o 5 11 1 278.27 313.81 57.52 o 7 11 1 85.25 48.64 57.09 o 9 11 1 774.59 818.78 93.04 o 11 11 1 321.41 370.48 78.24 o -10 12 1 59.87 142.10 67.67 o -8 12 1 134.79 46.52 78.24 o -6 12 1 295.59 185.66 62.59 o -4 12 1 132.63 109.54 56.67 o -2 12 1 177.86 169.59 61.32 o 0 12 1 2168.25 2110.33 196.66 o 2 12 1 64.27 112.07 56.25 o 4 12 1 1638.90 1687.03 99.39 o 6 12 1 568.62 500.32 76.55 o 8 12 1 619.33 730.39 83.32 o 10 12 1 871.46 862.76 93.04 o -9 13 1 147.05 137.03 62.59 o -7 13 1 130.67 107.42 65.13 o -5 13 1 6.24 87.54 56.25 o -3 13 1 104.37 129.41 64.28 o -1 13 1 880.28 795.47 62.97 o 1 13 1 105.48 188.13 48.77 o 3 13 1 769.90 434.34 82.05 o 5 13 1 350.44 367.52 89.66 o 7 13 1 134.52 175.94 74.86 o -6 14 1 97.79 107.00 63.44 o -4 14 1 407.73 216.11 65.98 o -2 14 1 484.48 373.44 75.70 o 0 14 1 138.72 47.26 50.17 o 2 14 1 4.66 -45.68 64.28 o 4 14 1 52.84 -0.42 98.12 o -18 0 2 16.67 71.90 56.25 o -16 0 2 6700.87 7069.56 310.85 o -14 0 2 5885.66 6115.44 246.99 o -12 0 2 573.69 539.22 60.05 o -10 0 2 32130.24 30760.77 995.98 o -8 0 2 20888.22 19836.29 711.35 o -6 0 2 8361.11 8275.73 275.32 o -4 0 2 45655.08 43686.51 718.12 o -2 0 2 169.70 206.81 17.34 o 0 0 2 8760.69 9584.33 182.57 o 2 0 2 135808.31 118255.17 1091.98 o 4 0 2 15140.71 13531.79 495.24 o 6 0 2 235.14 123.49 29.18 o 8 0 2 78539.47 72942.52 1495.87 o 10 0 2 4444.47 4418.68 180.59 o 12 0 2 11410.24 11425.65 474.94 o 14 0 2 9508.08 10057.07 366.25 o 16 0 2 246.31 299.01 65.13 o -19 1 2 1079.99 898.93 73.21 o -17 1 2 2422.16 2616.33 93.03 o -15 1 2 8074.04 8572.66 251.63 o -13 1 2 4261.97 4227.77 123.66 o -11 1 2 11530.55 10821.84 298.68 o -9 1 2 46824.63 42880.93 2414.46 o -7 1 2 948.79 868.10 28.71 o -5 1 2 69886.11 64336.99 2045.04 o -3 1 2 102748.75 95872.77 8480.21 o -1 1 2 7375.75 7488.77 198.54 o 1 1 2 40031.04 39930.78 2040.32 o 3 1 2 144137.09 127510.66 4720.23 o 5 1 2 4933.24 4296.42 148.02 o 7 1 2 64848.27 60543.41 914.78 o 9 1 2 13192.81 11237.87 288.58 o 11 1 2 4157.17 3922.14 133.33 o 13 1 2 16313.61 16550.45 453.06 o 15 1 2 1944.71 2043.57 94.31 o 17 1 2 1752.73 1947.39 88.77 o -18 2 2 59.36 -24.95 60.05 o -16 2 2 5820.72 5786.41 265.59 o -14 2 2 15512.47 15299.18 570.10 o -12 2 2 782.79 776.06 60.48 o -10 2 2 48887.79 45610.80 1219.71 o -8 2 2 43420.77 41736.85 1050.96 o -6 2 2 16234.10 17165.54 585.32 o -4 2 2 167595.23 164791.31 1511.10 o -2 2 2 49150.04 53861.58 752.38 o 0 2 2 113777.21 117640.70 1992.17 o 2 2 2 30142.09 28749.77 628.88 o 4 2 2 13343.56 12559.07 499.47 o 6 2 2 63083.98 60188.48 1215.90 o 8 2 2 28370.36 24158.54 887.71 o 10 2 2 2.55 21.15 32.99 o 12 2 2 11135.70 11420.57 424.61 o 14 2 2 4038.41 4388.66 171.28 o 16 2 2 171.99 96.85 69.36 o -19 3 2 1905.91 1840.98 112.92 o -17 3 2 39.55 103.19 74.43 o -15 3 2 25742.23 25642.57 855.99 o -13 3 2 4825.54 4603.08 202.16 o -11 3 2 12267.93 11728.46 443.64 o -9 3 2 52584.84 51327.44 1273.42 o -7 3 2 8909.39 9291.16 343.84 o -5 3 2 56439.67 54172.85 1026.01 o -3 3 2 124524.21 122850.65 1349.54 o -1 3 2 262.21 342.49 95.16 o 1 3 2 441826.75 417848.97 4950.51 o 3 3 2 30535.92 29873.05 722.77 o 5 3 2 17262.98 17020.05 639.46 o 7 3 2 34690.67 31218.37 968.91 o 9 3 2 4863.70 5055.18 186.93 o 11 3 2 4330.04 4207.22 132.37 o 13 3 2 9180.97 9325.84 391.63 o 15 3 2 786.10 770.14 80.36 o 17 3 2 1683.25 1763.58 119.26 o -18 4 2 58.93 89.24 63.44 o -16 4 2 8590.82 9001.88 370.48 o -14 4 2 3795.62 3657.42 137.45 o -12 4 2 471.41 542.61 56.67 o -10 4 2 21524.11 20366.63 872.49 o -8 4 2 16414.92 15193.88 712.62 o -6 4 2 4802.55 4483.39 177.63 o -4 4 2 96780.02 101168.30 1414.25 o -2 4 2 14312.01 15063.19 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