#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2214172.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_2214172_Fobs loop_ _publ_author_name 'Zhang, Chun-Niu' 'Zheng, Yun-Fa' _publ_section_title ; N-[(5-Chlorothiophen-2-yl)methylene]-5-methylthiazol-2-amine ; _journal_coeditor_code DN2206 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3310 _journal_volume 63 _journal_year 2007 _space_group_IT_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _cell_angle_alpha 90.000 _cell_angle_beta 104.214 _cell_angle_gamma 90.000 _cell_length_a 3.9472 _cell_length_b 23.2814 _cell_length_c 6.0379 _exptl_crystal_F_000 248.00 _reflns_d_resolution_high 0.8346 _[local]_cod_data_source_file dn2206Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1 in P2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 72.47 _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+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 -22 0 92.48 95.42 2.11 o 2 -21 0 41.80 43.22 1.49 o 3 -21 0 3.86 3.52 1.02 o 2 -20 0 6.33 7.02 0.64 o 3 -20 0 27.84 26.66 1.03 o 2 -19 0 47.52 46.09 1.05 o 3 -19 0 28.80 28.68 1.04 o 2 -18 0 12.68 12.10 0.66 o 3 -18 0 29.91 28.43 1.82 o 2 -17 0 65.05 64.47 2.83 o 3 -17 0 8.42 8.88 0.71 o 1 -16 0 67.44 61.37 0.96 o 2 -16 0 60.85 59.68 2.52 o 3 -16 0 57.06 53.44 1.96 o 1 -15 0 45.11 47.57 3.00 o 2 -15 0 56.01 52.56 1.28 o 3 -15 0 8.33 8.85 0.67 o 1 -14 0 404.11 410.62 2.22 o 2 -14 0 336.16 312.07 10.66 o 3 -14 0 6.93 7.41 0.66 o 1 -13 0 384.67 392.59 6.94 o 2 -13 0 60.86 53.76 2.66 o 3 -13 0 19.66 20.65 0.79 o 4 -13 0 1.28 2.11 0.73 o 1 -12 0 216.83 211.19 4.17 o 2 -12 0 75.75 73.74 1.06 o 3 -12 0 1.04 0.87 0.49 o 4 -12 0 28.79 28.24 1.07 o 1 -11 0 602.33 661.37 2.56 o 2 -11 0 264.77 259.96 1.89 o 3 -11 0 164.72 153.94 1.74 o 4 -11 0 3.79 3.49 0.70 o 1 -10 0 139.46 149.25 1.17 o 2 -10 0 89.97 84.08 1.08 o 3 -10 0 166.19 165.10 3.73 o 4 -10 0 0.69 0.74 0.62 o 1 -9 0 155.78 151.34 1.66 o 2 -9 0 156.20 143.47 1.35 o 3 -9 0 92.35 94.40 2.11 o 4 -9 0 5.11 5.70 0.72 o 1 -8 0 356.86 356.84 1.68 o 2 -8 0 217.06 224.57 3.83 o 3 -8 0 121.25 119.77 2.29 o 4 -8 0 51.87 49.81 1.21 o 1 -7 0 534.64 529.29 7.74 o 2 -7 0 748.17 767.07 11.45 o 3 -7 0 108.17 102.43 1.34 o 4 -7 0 11.19 9.79 0.78 o 1 -6 0 564.54 575.30 4.99 o 2 -6 0 907.01 923.78 12.57 o 3 -6 0 71.04 73.17 1.13 o 4 -6 0 5.23 6.42 0.80 o 1 -5 0 235.70 224.67 7.27 o 2 -5 0 240.06 245.80 3.05 o 3 -5 0 56.38 56.61 1.59 o 4 -5 0 65.14 69.12 1.34 o 1 -4 0 4760.52 4852.71 31.06 o 2 -4 0 350.12 340.37 3.30 o 3 -4 0 5.24 5.19 0.48 o 4 -4 0 21.64 24.42 1.34 o 1 -3 0 5174.08 5269.19 46.64 o 2 -3 0 553.15 539.77 3.86 o 3 -3 0 123.37 120.27 1.36 o 4 -3 0 6.57 7.53 1.00 o 1 -2 0 3704.19 3737.64 56.62 o 2 -2 0 295.64 296.06 4.67 o 3 -2 0 25.74 26.10 0.71 o 4 -2 0 10.09 9.55 1.03 o 1 -1 0 527.52 529.10 8.60 o 2 -1 0 165.03 163.00 2.74 o 3 -1 0 83.74 80.92 0.87 o 4 -1 0 28.00 27.98 1.37 o 1 0 0 27.85 28.33 0.88 o 2 0 0 0.19 0.07 0.16 o 3 0 0 188.20 173.91 2.44 o 4 0 0 2.09 1.29 0.80 o 1 1 0 539.10 549.62 10.50 o 2 1 0 167.82 167.28 3.06 o 3 1 0 83.70 81.66 1.22 o 4 1 0 27.15 26.49 1.34 o 1 2 0 3682.95 3871.94 11.89 o 2 2 0 295.42 303.12 5.59 o 3 2 0 26.61 26.86 0.57 o 4 2 0 10.06 10.27 1.02 o 1 3 0 5251.61 5552.10 59.61 o 2 3 0 547.80 544.79 10.03 o 3 3 0 122.40 125.73 2.47 o 4 3 0 6.44 6.80 0.96 o 1 4 0 4783.35 5058.42 20.64 o 2 4 0 351.45 349.37 7.44 o 3 4 0 4.50 4.81 0.46 o 4 4 0 21.37 21.84 1.27 o 1 5 0 227.10 233.07 1.53 o 2 5 0 242.61 255.32 4.30 o 3 5 0 55.27 55.50 1.45 o 4 5 0 64.93 66.52 1.94 o 1 6 0 559.37 594.67 5.75 o 2 6 0 926.55 984.72 18.76 o 3 6 0 71.91 73.88 1.70 o 4 6 0 5.11 5.98 0.68 o 1 7 0 535.23 548.30 1.86 o 2 7 0 758.33 829.94 16.65 o 3 7 0 106.46 104.16 5.13 o 4 7 0 10.93 10.06 0.77 o 1 8 0 367.45 387.62 7.10 o 2 8 0 212.12 230.34 5.98 o 3 8 0 121.02 123.65 5.94 o 4 8 0 52.28 51.48 1.49 o 1 9 0 147.63 150.55 3.05 o 2 9 0 155.12 149.08 4.11 o 3 9 0 95.46 98.96 3.48 o 4 9 0 5.21 4.68 0.69 o 1 10 0 143.73 161.05 2.05 o 2 10 0 88.96 87.86 2.32 o 3 10 0 170.63 173.44 9.19 o 4 10 0 0.78 0.78 0.58 o 1 11 0 596.42 649.84 27.27 o 2 11 0 264.48 277.12 2.79 o 3 11 0 165.50 156.56 8.19 o 4 11 0 3.86 3.72 0.68 o 1 12 0 209.61 201.16 4.87 o 2 12 0 74.87 81.37 1.60 o 3 12 0 0.99 1.90 0.48 o 4 12 0 29.48 29.81 1.10 o 1 13 0 381.84 381.35 12.51 o 2 13 0 62.07 60.84 1.42 o 3 13 0 20.11 21.99 1.57 o 4 13 0 1.18 2.18 0.64 o 1 14 0 405.02 400.08 17.07 o 2 14 0 340.50 350.33 3.35 o 3 14 0 7.32 7.52 0.62 o 1 15 0 44.61 49.59 0.92 o 2 15 0 56.43 58.99 1.48 o 3 15 0 7.42 7.62 0.65 o 1 16 0 67.03 60.89 3.23 o 2 16 0 59.01 62.17 4.13 o 3 16 0 56.35 57.19 3.74 o 1 17 0 318.89 309.59 10.81 o 2 17 0 65.26 68.42 3.03 o 3 17 0 8.82 7.96 0.83 o 1 18 0 61.25 61.70 1.68 o 2 18 0 12.43 12.47 0.88 o 3 18 0 29.74 30.75 2.01 o 1 19 0 162.52 158.19 2.28 o 2 19 0 48.33 47.13 1.80 o 3 19 0 28.72 31.16 2.94 o 1 20 0 93.77 97.18 1.87 o 2 20 0 5.85 6.57 0.65 o 3 20 0 27.74 29.43 1.59 o 1 21 0 33.97 37.94 1.29 o 2 21 0 42.46 45.15 1.63 o 3 21 0 3.78 4.32 0.73 o 1 22 0 57.05 58.06 1.59 o 2 22 0 91.74 99.11 3.67 o 1 23 0 10.22 12.99 0.97 o 2 23 0 42.23 41.91 2.01 o 1 24 0 66.65 73.30 1.86 o 2 24 0 27.63 30.10 1.55 o 1 25 0 25.93 28.72 0.98 o 2 25 0 3.27 3.29 0.69 o 0 26 0 68.00 72.91 1.93 o 1 26 0 4.28 4.34 0.70 o 1 27 0 26.95 29.84 1.08 o -2 -24 1 61.50 59.05 1.97 o -2 -23 1 35.79 41.23 1.74 o 2 -23 1 2.10 2.27 0.95 o -2 -22 1 80.16 80.71 2.14 o 2 -22 1 7.45 8.57 1.10 o -3 -21 1 32.29 34.46 1.70 o -2 -21 1 19.43 20.55 1.26 o 2 -21 1 26.88 24.05 1.27 o -3 -20 1 20.34 22.52 1.44 o -2 -20 1 41.74 44.81 1.59 o -1 -20 1 133.59 125.53 2.16 o 2 -20 1 10.40 9.67 0.96 o -3 -19 1 24.44 22.89 1.41 o -2 -19 1 63.03 63.24 1.76 o -1 -19 1 77.69 80.41 1.74 o 2 -19 1 125.98 114.73 2.26 o 3 -19 1 3.54 2.16 0.86 o -3 -18 1 15.34 14.00 1.18 o -2 -18 1 16.20 15.43 1.02 o -1 -18 1 159.26 154.01 2.25 o 1 -18 1 24.47 22.82 1.02 o 2 -18 1 56.79 49.23 1.54 o 3 -18 1 46.83 43.05 1.66 o -3 -17 1 64.83 60.97 1.87 o -2 -17 1 55.49 53.04 1.54 o -1 -17 1 37.68 38.67 1.20 o 1 -17 1 16.10 15.11 0.86 o 2 -17 1 60.55 56.78 1.58 o 3 -17 1 25.42 21.23 1.25 o -3 -16 1 19.65 18.44 1.15 o -2 -16 1 21.11 20.04 0.67 o -1 -16 1 317.41 295.57 2.90 o 1 -16 1 370.39 361.29 3.29 o 2 -16 1 60.17 51.85 1.49 o 3 -16 1 13.63 13.52 1.10 o -3 -15 1 0.05 0.23 0.47 o -2 -15 1 5.68 6.28 0.50 o -1 -15 1 754.38 728.86 4.39 o 0 -15 1 323.99 325.26 2.68 o 1 -15 1 293.69 288.03 2.86 o 2 -15 1 198.49 180.27 2.55 o 3 -15 1 52.25 48.56 2.72 o -4 -14 1 0.58 0.76 0.91 o -3 -14 1 4.97 4.87 0.58 o -2 -14 1 350.96 345.94 3.39 o -1 -14 1 7.62 7.42 0.62 o 1 -14 1 331.76 304.51 2.85 o 2 -14 1 78.73 77.76 1.69 o 3 -14 1 13.74 12.09 0.79 o -4 -13 1 13.22 14.95 0.88 o -3 -13 1 18.13 19.08 1.10 o -2 -13 1 153.22 143.25 1.40 o -1 -13 1 83.95 95.44 4.01 o 0 -13 1 360.65 384.88 4.66 o 1 -13 1 46.02 52.38 1.78 o 2 -13 1 123.48 114.61 4.63 o 3 -13 1 1.50 1.61 0.56 o -4 -12 1 9.81 9.12 0.80 o -3 -12 1 48.03 45.90 1.01 o -2 -12 1 307.14 288.41 1.91 o -1 -12 1 26.79 26.19 1.20 o 0 -12 1 274.30 270.46 1.71 o 1 -12 1 1261.34 1291.43 28.59 o 2 -12 1 205.62 201.88 1.81 o 3 -12 1 58.94 58.17 2.02 o -4 -11 1 30.48 28.73 1.29 o -3 -11 1 71.68 73.31 3.06 o -2 -11 1 106.82 108.85 3.70 o -1 -11 1 356.99 345.22 12.45 o 0 -11 1 319.01 333.65 4.50 o 1 -11 1 312.94 316.90 6.99 o 2 -11 1 143.05 139.19 1.48 o 3 -11 1 35.58 37.52 1.00 o 4 -11 1 0.16 0.51 0.69 o -4 -10 1 97.30 94.13 5.97 o -3 -10 1 56.04 53.94 1.04 o -2 -10 1 11.31 11.19 0.46 o -1 -10 1 911.50 918.86 26.49 o 0 -10 1 542.73 565.42 8.48 o 1 -10 1 25.05 27.30 0.52 o 2 -10 1 7.70 7.31 0.56 o 3 -10 1 40.74 39.95 1.83 o 4 -10 1 5.85 6.46 0.81 o -4 -9 1 3.57 3.59 0.65 o -3 -9 1 22.18 19.51 0.73 o -2 -9 1 266.01 272.39 11.56 o -1 -9 1 653.33 686.50 17.11 o 0 -9 1 118.95 119.68 2.34 o 1 -9 1 109.28 119.43 1.75 o 2 -9 1 317.61 316.14 4.27 o 3 -9 1 35.99 37.49 1.57 o 4 -9 1 5.35 5.09 1.08 o -4 -8 1 9.42 8.91 1.23 o -3 -8 1 341.05 326.04 9.18 o -2 -8 1 102.78 104.63 3.44 o -1 -8 1 48.20 46.80 1.04 o 0 -8 1 2430.11 2316.96 81.09 o 1 -8 1 50.62 42.69 1.12 o 2 -8 1 225.72 231.21 1.28 o 3 -8 1 80.46 78.58 1.41 o 4 -8 1 11.64 13.25 1.20 o -4 -7 1 10.01 11.56 0.80 o -3 -7 1 521.19 498.99 2.89 o -2 -7 1 64.93 61.99 0.85 o -1 -7 1 117.42 127.77 2.08 o 0 -7 1 564.23 581.20 7.65 o 1 -7 1 269.33 299.01 5.13 o 2 -7 1 116.78 118.87 0.92 o 3 -7 1 9.11 9.27 0.61 o 4 -7 1 5.17 5.70 1.04 o -4 -6 1 44.36 42.27 1.09 o -3 -6 1 25.02 26.25 0.74 o -2 -6 1 586.53 571.55 12.34 o -1 -6 1 1231.57 1218.22 5.99 o 0 -6 1 122.40 127.55 3.26 o 1 -6 1 386.13 395.76 2.74 o 2 -6 1 33.21 33.45 0.80 o 3 -6 1 25.61 26.24 0.97 o 4 -6 1 23.82 24.19 1.43 o -4 -5 1 1.21 1.26 0.54 o -3 -5 1 16.87 16.12 0.64 o -2 -5 1 842.26 833.52 11.28 o -1 -5 1 519.53 493.11 3.99 o 0 -5 1 804.50 810.17 17.10 o 1 -5 1 154.85 153.96 1.04 o 2 -5 1 22.86 22.74 0.45 o 3 -5 1 97.42 96.90 2.88 o 4 -5 1 9.05 9.30 1.08 o -4 -4 1 10.48 10.05 0.87 o -3 -4 1 54.66 54.91 1.42 o -2 -4 1 1871.11 1866.01 26.60 o -1 -4 1 672.41 626.47 3.94 o 0 -4 1 369.23 370.92 7.07 o 1 -4 1 1363.88 1382.50 16.40 o 2 -4 1 81.08 83.14 0.76 o 3 -4 1 0.33 0.14 0.40 o 4 -4 1 13.23 13.93 1.17 o -4 -3 1 46.77 46.49 1.43 o -3 -3 1 74.05 74.70 1.32 o -2 -3 1 581.86 565.92 5.28 o -1 -3 1 644.87 632.34 19.00 o 0 -3 1 677.72 758.48 25.16 o 1 -3 1 95.56 96.77 1.46 o 2 -3 1 148.99 149.88 2.02 o 3 -3 1 27.27 28.02 1.15 o 4 -3 1 27.64 26.17 1.40 o -4 -2 1 2.04 1.58 0.52 o -3 -2 1 61.44 61.26 1.16 o -2 -2 1 116.40 95.47 2.99 o -1 -2 1 2088.36 2038.82 63.37 o 0 -2 1 2275.10 2359.51 71.23 o 1 -2 1 922.57 936.31 13.14 o 2 -2 1 102.29 98.21 1.12 o 3 -2 1 129.22 128.64 1.13 o 4 -2 1 12.96 11.74 1.14 o -4 -1 1 0.55 -0.16 0.51 o -3 -1 1 46.30 43.78 1.01 o -2 -1 1 38.01 36.53 0.61 o -1 -1 1 4669.52 4506.70 97.26 o 0 -1 1 2135.48 2203.41 55.30 o 1 -1 1 73.48 72.02 2.64 o 2 -1 1 515.48 492.07 6.01 o 3 -1 1 68.34 65.67 1.08 o 4 -1 1 5.68 6.15 1.00 o -4 0 1 67.82 67.42 1.25 o -3 0 1 99.39 101.97 1.36 o -2 0 1 0.41 0.08 0.18 o -1 0 1 884.22 891.65 5.13 o 0 0 1 736.68 788.06 18.01 o 1 0 1 10.41 11.71 0.41 o 2 0 1 17.85 18.41 0.40 o 3 0 1 32.78 33.93 0.83 o 4 0 1 5.80 6.30 1.04 o -4 1 1 0.56 -0.04 0.70 o -3 1 1 46.71 44.73 1.14 o -2 1 1 35.12 33.68 0.67 o -1 1 1 4601.35 4571.82 51.75 o 0 1 1 2137.80 2128.41 44.40 o 1 1 1 73.92 68.23 1.59 o 2 1 1 520.97 496.66 8.98 o 3 1 1 66.31 62.98 1.07 o 4 1 1 5.79 4.76 0.97 o -4 2 1 2.18 2.29 0.81 o -3 2 1 61.11 62.05 1.00 o -2 2 1 110.64 107.28 15.83 o -1 2 1 2083.99 2120.49 5.60 o 0 2 1 2326.96 2295.95 77.66 o 1 2 1 932.77 916.94 49.20 o 2 2 1 104.44 101.93 1.05 o 3 2 1 131.29 128.26 1.48 o 4 2 1 12.37 11.99 1.14 o -4 3 1 47.44 50.31 1.66 o -3 3 1 73.24 74.57 1.62 o -2 3 1 576.07 581.82 3.03 o -1 3 1 640.61 661.53 10.22 o 0 3 1 699.06 728.46 22.54 o 1 3 1 95.83 96.74 4.55 o 2 3 1 148.85 145.59 3.50 o 3 3 1 27.29 26.75 0.78 o 4 3 1 27.02 26.46 1.43 o -4 4 1 9.92 10.00 1.01 o -3 4 1 55.28 57.51 1.04 o -2 4 1 1845.37 1929.83 6.49 o -1 4 1 662.47 630.61 12.99 o 0 4 1 381.44 367.78 33.02 o 1 4 1 1369.85 1321.12 78.01 o 2 4 1 80.78 82.30 2.44 o 3 4 1 0.36 -0.14 0.37 o 4 4 1 12.98 12.72 1.15 o -4 5 1 1.10 0.83 0.73 o -3 5 1 16.96 17.33 1.77 o -2 5 1 830.76 867.28 12.16 o -1 5 1 516.27 503.94 1.83 o 0 5 1 807.44 766.62 44.07 o 1 5 1 152.68 153.16 10.76 o 2 5 1 23.52 22.88 1.02 o 3 5 1 96.07 93.36 3.75 o 4 5 1 9.24 8.88 0.77 o -4 6 1 43.73 43.06 1.61 o -3 6 1 24.22 25.79 0.72 o -2 6 1 596.60 617.71 2.45 o -1 6 1 1208.95 1212.08 12.20 o 0 6 1 122.22 129.76 6.67 o 1 6 1 400.18 411.78 27.08 o 2 6 1 34.88 33.92 2.51 o 3 6 1 25.20 25.46 1.44 o 4 6 1 23.71 22.72 0.96 o -4 7 1 9.93 10.98 0.76 o -3 7 1 520.58 527.46 5.78 o -2 7 1 65.09 64.50 0.83 o -1 7 1 122.14 130.80 2.29 o 0 7 1 565.69 583.86 26.14 o 1 7 1 267.55 301.76 22.39 o 2 7 1 119.52 118.65 6.99 o 3 7 1 8.93 9.15 0.60 o 4 7 1 5.49 5.65 0.71 o -4 8 1 9.50 9.10 0.72 o -3 8 1 340.45 356.45 2.25 o -2 8 1 101.75 111.24 1.08 o -1 8 1 45.47 44.74 1.19 o 0 8 1 2397.80 2297.01 105.29 o 1 8 1 50.75 42.68 3.05 o 2 8 1 225.94 228.43 15.69 o 3 8 1 78.76 75.37 4.90 o 4 8 1 11.61 13.91 0.86 o -4 9 1 3.47 2.76 0.61 o -3 9 1 19.79 19.76 1.03 o -2 9 1 268.84 291.11 2.24 o -1 9 1 653.53 673.86 2.42 o 0 9 1 113.09 115.28 3.89 o 1 9 1 113.54 127.71 8.36 o 2 9 1 308.38 307.36 18.43 o 3 9 1 35.63 35.40 2.03 o 4 9 1 5.62 6.10 0.75 o -4 10 1 98.85 96.64 2.89 o -3 10 1 56.73 59.16 1.58 o -2 10 1 12.87 14.70 0.64 o -1 10 1 906.35 902.38 10.52 o 0 10 1 549.34 609.09 23.69 o 1 10 1 22.89 26.32 1.57 o 2 10 1 7.49 7.87 0.48 o 3 10 1 40.90 39.27 2.46 o 4 10 1 5.66 5.22 0.72 o -4 11 1 30.53 30.32 1.45 o -3 11 1 71.69 75.39 1.80 o -2 11 1 106.13 112.57 2.20 o -1 11 1 359.19 330.92 3.24 o 0 11 1 309.09 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