#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/06/2230662.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_2230662_Fobs loop_ _publ_author_name 'Liu, Xu-Feng' 'Yu, Xiao-Yong' 'Jiang, Shao-Liang' _publ_section_title ; 2-Hydrazinyl-4-methyl-1,3-benzothiazole ; _journal_coeditor_code HB5894 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1641 _journal_volume 67 _journal_year 2011 _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 93.416 _cell_angle_gamma 90.000 _cell_length_a 3.8931 _cell_length_b 7.3116 _cell_length_c 14.1372 _exptl_crystal_F_000 188.00 _reflns_d_resolution_high 0.7598 _[local]_cod_data_source_file hb5894Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' shelx in P2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 68.30 _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 1 -9 0 139.38 143.97 12.28 o 0 -8 0 7.52 6.66 8.22 o 1 -8 0 4.97 5.99 4.05 o 2 -8 0 71.43 77.47 7.41 o 1 -7 0 9.53 11.22 6.22 o 2 -7 0 7.46 7.50 5.49 o 3 -7 0 175.06 177.00 22.13 o 0 -6 0 214.35 216.14 12.46 o 1 -6 0 67.35 67.37 4.35 o 2 -6 0 200.89 202.36 12.20 o 3 -6 0 21.54 18.44 5.31 o 1 -5 0 410.54 399.62 8.08 o 2 -5 0 75.87 71.11 4.40 o 3 -5 0 140.95 135.91 7.53 o 0 -4 0 294.85 281.64 10.58 o 1 -4 0 0.44 1.26 0.68 o 2 -4 0 346.19 341.13 10.20 o 3 -4 0 166.22 162.18 8.08 o 4 -4 0 104.79 104.50 16.02 o 1 -3 0 37.97 33.28 2.52 o 2 -3 0 79.46 81.44 3.93 o 3 -3 0 163.14 172.26 8.56 o 4 -3 0 53.33 47.06 10.87 o 0 -2 0 721.66 729.88 13.81 o 1 -2 0 336.97 327.99 7.23 o 2 -2 0 102.39 102.45 4.03 o 3 -2 0 22.81 21.51 2.24 o 4 -2 0 154.48 150.40 17.05 o 1 -1 0 2717.27 2827.06 27.88 o 2 -1 0 11.97 10.30 2.20 o 3 -1 0 85.54 86.52 6.44 o 4 -1 0 11.70 12.76 3.74 o 1 0 0 1324.12 1403.73 21.65 o 2 0 0 164.29 155.88 5.95 o 3 0 0 1.48 2.30 4.40 o 4 0 0 210.09 205.89 17.54 o 5 0 0 36.80 27.72 9.83 o 1 1 0 2717.72 2670.03 34.78 o 2 1 0 11.71 10.20 1.68 o 3 1 0 83.98 80.72 9.31 o 4 1 0 12.11 12.21 17.30 o 5 1 0 176.14 164.72 22.14 o 0 2 0 743.17 713.50 11.99 o 1 2 0 336.58 344.83 8.78 o 2 2 0 97.32 92.78 3.79 o 3 2 0 23.23 25.00 3.04 o 4 2 0 149.13 154.69 9.04 o 1 3 0 35.52 29.13 1.29 o 2 3 0 78.87 81.40 2.71 o 3 3 0 155.41 155.41 10.13 o 4 3 0 52.51 52.36 11.14 o 0 4 0 309.05 346.24 12.44 o 1 4 0 0.41 0.81 0.54 o 2 4 0 334.82 317.38 11.21 o 3 4 0 164.92 154.27 16.26 o 4 4 0 108.27 119.75 29.12 o 1 5 0 417.00 432.29 13.29 o 2 5 0 75.91 72.85 13.16 o 3 5 0 139.99 141.76 16.38 o 4 5 0 4.58 4.70 10.75 o 0 6 0 218.88 223.94 19.06 o 1 6 0 67.28 69.14 5.44 o 2 6 0 203.62 199.13 25.30 o 3 6 0 21.86 19.67 7.34 o 1 7 0 11.08 13.63 3.06 o 2 7 0 7.54 7.70 12.32 o 3 7 0 175.48 192.01 26.95 o 0 8 0 6.23 3.12 10.23 o 1 8 0 5.05 6.47 3.57 o 2 8 0 70.83 87.09 15.03 o 1 9 0 136.51 140.22 23.71 o -1 -9 1 53.00 51.15 6.62 o 0 -9 1 70.56 71.45 7.41 o 1 -9 1 18.00 18.46 4.47 o -2 -8 1 33.47 34.44 6.22 o -1 -8 1 88.43 90.81 6.92 o 0 -8 1 43.38 43.99 5.01 o 1 -8 1 99.37 101.57 7.81 o 2 -8 1 93.21 94.45 8.55 o -3 -7 1 7.91 7.38 10.85 o -2 -7 1 55.97 56.14 4.60 o -1 -7 1 31.29 32.07 3.46 o 0 -7 1 180.05 188.44 11.49 o 1 -7 1 22.59 21.54 4.81 o 2 -7 1 74.47 76.79 5.28 o 3 -7 1 34.66 31.81 6.66 o -4 -6 1 45.12 43.94 7.62 o -3 -6 1 178.81 173.07 16.84 o -2 -6 1 49.01 46.49 4.20 o -1 -6 1 76.67 75.13 4.69 o 0 -6 1 92.11 88.58 5.24 o 1 -6 1 285.63 284.28 10.72 o 2 -6 1 54.95 54.74 5.18 o 3 -6 1 44.09 48.75 7.21 o -4 -5 1 6.15 6.57 10.56 o -3 -5 1 130.65 129.61 8.25 o -2 -5 1 183.00 186.76 8.01 o -1 -5 1 42.15 36.94 2.21 o 0 -5 1 195.29 194.80 6.14 o 1 -5 1 430.97 419.85 10.08 o 2 -5 1 584.93 577.21 22.29 o 3 -5 1 2.51 2.14 1.95 o 4 -5 1 47.98 48.99 11.77 o -4 -4 1 57.41 52.87 9.90 o -3 -4 1 88.29 85.30 5.17 o -2 -4 1 225.53 218.41 6.39 o -1 -4 1 338.21 319.68 12.52 o 0 -4 1 305.76 318.67 4.80 o 1 -4 1 603.34 601.37 8.87 o 2 -4 1 290.77 281.83 9.55 o 3 -4 1 353.35 352.39 14.26 o 4 -4 1 12.21 5.61 17.07 o -4 -3 1 200.30 207.57 26.72 o -3 -3 1 28.08 27.73 2.63 o -2 -3 1 398.57 429.06 12.22 o -1 -3 1 198.30 209.94 3.65 o 0 -3 1 935.07 997.24 13.68 o 1 -3 1 121.78 130.47 4.45 o 2 -3 1 12.42 11.86 2.14 o 3 -3 1 191.76 203.65 10.19 o 4 -3 1 265.75 260.62 34.07 o -3 -2 1 63.08 62.01 3.65 o -2 -2 1 556.78 580.79 9.64 o -1 -2 1 1721.83 1814.27 40.32 o 0 -2 1 89.38 86.29 1.89 o 1 -2 1 43.26 38.98 1.97 o 2 -2 1 1.58 3.36 2.50 o 3 -2 1 141.63 128.38 6.48 o 4 -2 1 74.51 68.64 5.47 o -3 -1 1 20.34 19.04 3.23 o -2 -1 1 271.36 278.58 5.58 o -1 -1 1 4635.49 4851.72 70.96 o 0 -1 1 1866.02 1875.96 37.81 o 1 -1 1 18.84 19.16 1.23 o 2 -1 1 105.21 103.69 5.34 o 3 -1 1 18.04 17.56 3.65 o 4 -1 1 247.71 236.84 18.00 o -5 0 1 5.73 3.31 11.65 o -4 0 1 31.85 40.42 6.57 o -3 0 1 9.43 9.49 9.86 o -2 0 1 109.14 100.45 3.44 o -1 0 1 174.32 158.67 4.35 o 0 0 1 436.99 342.88 6.67 o 1 0 1 38.34 37.91 1.87 o 2 0 1 11.22 11.37 1.51 o 3 0 1 168.08 173.75 13.11 o 4 0 1 19.66 19.02 5.05 o -5 1 1 6.31 4.93 10.37 o -4 1 1 9.22 7.42 8.94 o -3 1 1 21.41 18.49 4.72 o -2 1 1 260.37 258.82 5.60 o -1 1 1 4664.58 4491.25 141.55 o 0 1 1 1899.28 1965.58 30.99 o 1 1 1 18.07 18.63 1.19 o 2 1 1 108.55 100.29 4.54 o 3 1 1 19.20 20.27 5.05 o 4 1 1 253.35 249.64 22.22 o 5 1 1 9.75 6.91 12.34 o -5 2 1 187.92 180.90 25.11 o -4 2 1 2.80 2.72 2.46 o -3 2 1 59.83 58.29 6.56 o -2 2 1 565.67 566.42 24.91 o -1 2 1 1738.11 1734.00 16.57 o 0 2 1 93.66 87.23 2.13 o 1 2 1 38.85 33.29 1.64 o 2 2 1 1.31 2.67 1.63 o 3 2 1 146.27 124.01 8.67 o 4 2 1 75.36 68.25 6.02 o -4 3 1 201.16 205.60 27.53 o -3 3 1 27.43 30.31 2.97 o -2 3 1 400.98 375.76 28.02 o -1 3 1 200.33 198.69 3.67 o 0 3 1 931.76 954.24 13.33 o 1 3 1 117.93 123.41 2.34 o 2 3 1 9.95 9.15 0.69 o 3 3 1 190.61 188.07 8.48 o 4 3 1 269.68 277.48 35.02 o -4 4 1 57.42 63.88 13.05 o -3 4 1 89.37 93.86 13.74 o -2 4 1 221.90 212.02 5.68 o -1 4 1 338.45 319.31 4.81 o 0 4 1 304.04 309.89 8.12 o 1 4 1 594.28 594.64 17.11 o 2 4 1 287.16 317.40 20.17 o 3 4 1 353.61 370.81 27.82 o 4 4 1 12.00 7.75 15.53 o -4 5 1 5.56 6.53 15.64 o -3 5 1 129.80 133.26 16.90 o -2 5 1 184.19 180.63 10.57 o -1 5 1 41.35 37.93 3.35 o 0 5 1 191.45 193.84 8.47 o 1 5 1 428.68 430.56 12.81 o 2 5 1 579.87 576.97 39.79 o 3 5 1 2.22 1.86 3.75 o 4 5 1 49.17 63.33 15.01 o -3 6 1 174.24 169.89 24.46 o -2 6 1 51.60 49.19 9.80 o -1 6 1 77.41 75.74 6.70 o 0 6 1 95.01 97.11 6.91 o 1 6 1 286.09 289.41 14.22 o 2 6 1 54.83 55.99 10.39 o 3 6 1 45.59 58.81 12.59 o -3 7 1 7.69 6.12 15.58 o -2 7 1 54.77 53.99 9.91 o -1 7 1 33.21 32.39 4.45 o 0 7 1 181.28 190.62 15.81 o 1 7 1 23.58 20.12 5.53 o 2 7 1 74.29 71.59 11.06 o 3 7 1 35.36 34.53 10.04 o -2 8 1 31.93 36.22 8.99 o -1 8 1 89.56 93.62 14.40 o 0 8 1 41.29 39.35 4.60 o 1 8 1 95.64 92.50 15.88 o 2 8 1 94.73 103.37 19.53 o -1 9 1 51.27 52.89 11.99 o 1 9 1 17.50 18.14 6.44 o -1 -9 2 34.84 36.79 5.80 o 0 -9 2 146.47 156.57 13.06 o 1 -9 2 96.32 106.77 8.61 o -2 -8 2 32.28 30.05 7.60 o -1 -8 2 41.76 40.15 4.42 o 0 -8 2 115.06 109.42 8.04 o 1 -8 2 33.95 39.56 5.59 o 2 -8 2 40.26 39.26 4.95 o -3 -7 2 31.60 32.76 7.62 o -2 -7 2 92.12 97.02 5.79 o -1 -7 2 129.00 126.71 8.48 o 0 -7 2 29.19 30.61 3.89 o 1 -7 2 32.38 31.39 3.96 o 2 -7 2 36.04 34.48 4.00 o 3 -7 2 58.23 55.92 7.32 o -3 -6 2 96.04 98.78 11.66 o -2 -6 2 4.93 3.46 2.28 o -1 -6 2 87.52 87.51 5.00 o 0 -6 2 54.38 52.12 4.07 o 1 -6 2 306.97 312.38 11.93 o 2 -6 2 56.53 54.52 5.30 o 3 -6 2 39.74 36.88 5.01 o -4 -5 2 32.28 30.68 6.67 o -3 -5 2 23.67 21.46 3.54 o -2 -5 2 163.25 160.19 6.88 o -1 -5 2 5.66 7.42 2.68 o 0 -5 2 177.59 171.78 4.93 o 1 -5 2 50.48 50.26 3.72 o 2 -5 2 338.30 341.01 15.27 o 3 -5 2 103.25 101.01 9.68 o 4 -5 2 24.44 18.47 7.43 o -3 -4 2 90.72 97.29 8.45 o -2 -4 2 69.01 62.31 3.16 o -1 -4 2 152.62 149.92 4.29 o 0 -4 2 150.23 156.91 3.80 o 1 -4 2 262.83 268.93 7.31 o 2 -4 2 69.49 65.52 4.28 o 3 -4 2 120.38 121.15 11.02 o 4 -4 2 21.24 20.94 7.86 o -3 -3 2 225.77 216.50 8.23 o -2 -3 2 97.70 93.47 3.87 o -1 -3 2 311.45 308.47 17.51 o 0 -3 2 269.27 273.98 4.00 o 1 -3 2 203.16 198.12 6.75 o 2 -3 2 57.42 56.85 4.74 o 3 -3 2 160.52 164.44 9.20 o 4 -3 2 42.03 34.69 9.76 o -3 -2 2 423.85 398.04 19.64 o -2 -2 2 690.44 681.45 26.53 o -1 -2 2 118.68 117.07 2.90 o 0 -2 2 480.63 464.34 11.58 o 1 -2 2 46.71 41.83 2.09 o 2 -2 2 255.52 282.69 7.05 o 3 -2 2 90.94 89.99 5.03 o 4 -2 2 36.30 34.44 3.75 o -3 -1 2 2.53 1.07 1.63 o -2 -1 2 1604.08 1631.79 87.76 o -1 -1 2 1290.45 1291.09 37.61 o 0 -1 2 236.02 231.63 2.69 o 1 -1 2 43.22 38.73 1.69 o 2 -1 2 518.09 527.55 17.62 o 3 -1 2 129.27 135.62 9.68 o 4 -1 2 127.86 128.34 9.87 o -5 0 2 5.69 5.18 11.14 o -4 0 2 0.29 0.57 1.90 o -3 0 2 36.66 34.71 4.30 o -2 0 2 66.52 72.97 3.85 o -1 0 2 4628.09 4899.69 59.44 o 0 0 2 266.06 263.27 4.40 o 1 0 2 715.39 698.06 16.84 o 2 0 2 18.53 20.10 2.27 o 3 0 2 819.65 824.89 43.82 o 4 0 2 125.95 126.19 13.35 o -5 1 2 15.75 19.15 6.32 o -4 1 2 32.21 31.46 3.77 o -3 1 2 3.04 1.26 2.13 o -2 1 2 1594.81 1603.21 29.21 o -1 1 2 1285.47 1303.04 28.83 o 0 1 2 235.64 211.57 10.55 o 1 1 2 43.38 41.43 1.61 o 2 1 2 515.16 521.40 16.03 o 3 1 2 127.52 125.21 13.09 o 4 1 2 127.93 134.60 15.44 o 5 1 2 17.15 7.91 21.61 o -4 2 2 15.96 18.26 3.32 o -3 2 2 414.52 424.31 28.20 o -2 2 2 688.75 679.97 24.42 o -1 2 2 116.78 118.24 4.49 o 0 2 2 475.23 460.44 5.62 o 1 2 2 48.21 42.08 3.33 o 2 2 2 256.45 268.44 5.96 o 3 2 2 92.18 86.79 6.69 o 4 2 2 35.30 31.99 7.25 o -4 3 2 169.51 185.32 25.86 o -3 3 2 224.99 223.90 14.62 o -2 3 2 104.47 96.36 5.05 o -1 3 2 318.71 326.05 7.74 o 0 3 2 259.12 255.27 6.28 o 1 3 2 203.60 197.31 5.82 o 2 3 2 55.12 54.31 7.79 o 3 3 2 157.46 162.57 7.43 o 4 3 2 44.80 37.73 9.12 o -4 4 2 4.26 1.96 4.29 o -3 4 2 92.09 102.51 5.79 o -2 4 2 71.55 57.94 7.09 o -1 4 2 159.47 155.17 4.42 o 0 4 2 155.28 163.31 5.95 o 1 4 2 252.86 279.89 14.54 o 2 4 2 66.30 68.27 8.85 o 3 4 2 124.99 124.77 17.92 o 4 4 2 19.93 23.46 8.09 o -4 5 2 30.04 29.79 9.03 o -3 5 2 23.64 27.00 18.66 o -2 5 2 167.29 173.38 9.48 o -1 5 2 6.08 8.07 5.98 o 0 5 2 176.56 179.17 7.85 o 1 5 2 47.46 44.42 2.86 o 2 5 2 344.70 359.35 28.45 o 3 5 2 106.47 106.84 14.19 o 4 5 2 23.36 23.15 8.42 o -3 6 2 96.62 101.10 17.40 o -2 6 2 5.51 5.40 9.64 o -1 6 2 86.98 81.97 6.61 o 0 6 2 51.32 51.80 4.86 o 1 6 2 310.02 298.44 22.19 o 2 6 2 58.65 54.62 10.32 o 3 6 2 40.41 41.83 10.06 o -3 7 2 31.94 33.48 9.69 o -2 7 2 91.60 100.34 13.96 o -1 7 2 127.95 131.51 12.83 o 0 7 2 30.24 31.01 4.49 o 1 7 2 32.96 35.17 7.94 o 2 7 2 35.90 34.10 8.44 o 3 7 2 60.00 60.81 13.89 o -2 8 2 32.55 35.91 9.38 o -1 8 2 41.85 41.88 9.05 o 0 8 2 115.47 113.46 11.05 o 1 8 2 33.47 37.94 8.58 o 2 8 2 41.24 37.53 9.92 o -1 9 2 36.36 37.38 8.44 o 1 9 2 95.63 104.13 16.01 o -1 -9 3 47.76 46.71 8.69 o 0 -9 3 3.83 2.79 5.05 o 1 -9 3 56.08 51.87 5.21 o -2 -8 3 136.07 145.87 17.72 o -1 -8 3 37.67 37.93 4.04 o 0 -8 3 136.93 139.70 9.56 o 1 -8 3 19.74 19.08 3.38 o 2 -8 3 57.40 54.20 5.95 o -3 -7 3 32.82 34.49 8.04 o -2 -7 3 9.07 9.62 9.95 o -1 -7 3 375.82 372.71 20.44 o 0 -7 3 112.89 105.96 7.40 o 1 -7 3 153.49 164.77 10.69 o 2 -7 3 4.61 4.04 2.95 o 3 -7 3 98.82 99.49 12.98 o -3 -6 3 11.84 10.12 14.23 o -2 -6 3 82.18 74.31 5.49 o -1 -6 3 21.65 18.20 2.69 o 0 -6 3 603.60 612.08 19.73 o 1 -6 3 80.82 63.14 10.87 o 2 -6 3 66.17 76.96 6.33 o 3 -6 3 5.46 4.10 5.58 o -4 -5 3 5.19 2.76 3.82 o -3 -5 3 49.33 53.74 6.52 o -2 -5 3 47.37 40.86 3.06 o -1 -5 3 88.05 83.69 3.90 o 0 -5 3 71.32 75.76 3.29 o 1 -5 3 599.94 582.92 11.34 o 2 -5 3 61.94 61.73 5.02 o 3 -5 3 73.28 74.18 6.76 o 4 -5 3 13.23 16.93 7.48 o -4 -4 3 197.39 198.50 17.54 o -3 -4 3 17.04 13.45 3.40 o -2 -4 3 141.97 142.55 4.03 o -1 -4 3 5.84 4.20 1.05 o 0 -4 3 310.68 304.28 6.29 o 1 -4 3 215.44 240.62 8.96 o 2 -4 3 612.91 599.86 22.63 o 3 -4 3 103.52 102.44 10.12 o 4 -4 3 12.82 8.91 23.14 o -3 -3 3 756.25 743.65 38.03 o -2 -3 3 18.90 19.45 1.43 o -1 -3 3 717.35 767.55 11.42 o 0 -3 3 27.84 31.97 1.63 o 1 -3 3 431.07 424.09 19.72 o 2 -3 3 62.36 74.99 9.59 o 3 -3 3 122.12 121.89 7.96 o 4 -3 3 18.81 15.07 3.36 o -3 -2 3 338.45 335.25 11.72 o -2 -2 3 1425.84 1471.61 99.90 o -1 -2 3 42.84 41.59 1.37 o 0 -2 3 406.79 400.54 5.64 o 1 -2 3 7.87 7.72 0.64 o 2 -2 3 557.61 570.93 12.70 o 3 -2 3 1.15 1.27 1.22 o 4 -2 3 79.55 78.92 6.50 o -3 -1 3 216.59 193.16 13.32 o -2 -1 3 141.91 152.03 4.31 o -1 -1 3 97.56 90.37 2.53 o 0 -1 3 217.74 218.37 5.36 o 1 -1 3 200.73 182.69 3.91 o 2 -1 3 94.29 107.54 5.67 o 3 -1 3 292.80 250.86 65.90 o 4 -1 3 18.31 17.73 3.56 o -5 0 3 27.43 18.52 4.70 o -3 0 3 10.52 4.53 3.92 o -2 0 3 47.26 41.30 2.59 o -1 0 3 162.57 167.08 2.53 o 0 0 3 82.45 73.50 1.78 o 1 0 3 246.99 238.41 10.07 o 2 0 3 148.73 122.19 9.61 o 3 0 3 0.49 0.99 1.33 o 4 0 3 19.32 23.06 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