#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/87/2228701.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_2228701_Fobs loop_ _publ_author_name 'Zhai, Xiu-Rong' _publ_section_title ; (E)-2-[1-(3-Chloro-4-fluorophenyl)ethylidene]hydrazinecarbothioamide ; _journal_coeditor_code FB2232 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o76 _journal_volume 67 _journal_year 2011 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 112.244 _cell_angle_gamma 90.000 _cell_length_a 7.8226 _cell_length_b 8.2415 _cell_length_c 18.4582 _exptl_crystal_F_000 504.00 _reflns_d_resolution_high 0.7832 _[local]_cod_data_source_file fb2232Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' d in P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 169.73 _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+1/2' '-x, -y, -z' 'x, -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 1 0 0 86.50 106.52 2.66 o 2 0 0 1170.26 1247.37 19.06 o 3 0 0 35.47 59.84 1.33 o 4 0 0 2381.23 2568.64 55.52 o 5 0 0 324.06 308.13 8.23 o 6 0 0 54.33 48.98 3.72 o 7 0 0 287.03 283.12 7.17 o 8 0 0 78.45 88.51 3.09 o 9 0 0 0.91 1.59 1.59 o 2 1 0 1314.21 1428.23 13.56 o 3 1 0 3187.75 3016.80 28.52 o 4 1 0 256.12 259.42 2.53 o 5 1 0 50.13 40.24 1.47 o 6 1 0 169.84 179.31 3.42 o 7 1 0 0.80 2.45 0.59 o 8 1 0 15.56 14.16 1.02 o 9 1 0 33.49 36.27 2.25 o 0 2 0 5681.38 5528.28 83.94 o 1 2 0 13504.41 12232.21 118.35 o 2 2 0 1480.62 1611.30 17.08 o 3 2 0 286.90 291.62 2.84 o 4 2 0 945.80 1036.38 9.29 o 5 2 0 18.69 16.74 1.38 o 6 2 0 2.54 3.18 0.70 o 7 2 0 0.01 -0.92 0.61 o 8 2 0 0.82 2.35 0.78 o 9 2 0 2.17 3.42 1.46 o 1 3 0 172.36 143.31 1.68 o 2 3 0 1557.40 1559.50 14.95 o 3 3 0 0.05 1.36 0.50 o 4 3 0 64.84 62.01 1.12 o 5 3 0 77.96 77.87 1.98 o 6 3 0 0.43 0.15 0.84 o 7 3 0 19.36 15.61 1.17 o 8 3 0 24.75 26.82 1.97 o 0 4 0 56.98 49.67 1.86 o 1 4 0 381.78 398.65 5.31 o 2 4 0 1184.76 1230.94 13.30 o 3 4 0 898.46 914.87 11.79 o 4 4 0 154.99 150.42 2.77 o 5 4 0 90.41 74.38 5.63 o 6 4 0 6.92 4.10 0.81 o 7 4 0 40.23 34.88 1.71 o 8 4 0 3.12 1.06 1.33 o 1 5 0 0.44 0.53 0.38 o 2 5 0 16.13 13.29 0.68 o 3 5 0 472.61 459.67 5.47 o 4 5 0 129.80 125.38 1.86 o 5 5 0 131.14 122.40 3.28 o 6 5 0 71.35 69.39 2.72 o 7 5 0 54.61 53.97 2.53 o 8 5 0 3.99 10.09 2.13 o 0 6 0 176.49 153.27 4.52 o 1 6 0 3.87 3.91 3.05 o 2 6 0 319.07 314.43 4.74 o 3 6 0 27.81 29.84 1.40 o 4 6 0 2.95 6.85 0.94 o 5 6 0 3.95 1.86 1.06 o 6 6 0 21.06 25.23 1.78 o 7 6 0 4.67 5.72 1.28 o 1 7 0 69.64 83.01 2.25 o 2 7 0 236.72 254.94 4.97 o 3 7 0 120.34 117.53 2.54 o 4 7 0 25.61 21.70 1.12 o 5 7 0 32.66 30.80 2.13 o 6 7 0 15.62 15.65 1.59 o 0 8 0 319.57 311.05 8.50 o 1 8 0 32.65 30.85 1.50 o 2 8 0 46.09 47.21 1.88 o 3 8 0 55.81 62.11 4.78 o 4 8 0 15.70 18.25 1.12 o 5 8 0 6.87 8.92 1.31 o 6 8 0 0.99 -1.33 0.88 o 1 9 0 16.50 16.35 1.31 o 2 9 0 12.22 15.15 1.31 o 3 9 0 40.24 44.76 1.88 o 4 9 0 0.01 0.04 0.66 o 0 10 0 75.15 78.10 3.98 o 1 10 0 83.31 85.35 4.65 o 2 10 0 17.82 20.34 1.50 o -9 1 1 1.12 0.61 0.81 o -8 1 1 68.91 68.80 1.92 o -7 1 1 261.75 253.26 4.60 o -6 1 1 392.54 369.97 5.83 o -5 1 1 124.15 120.62 3.70 o -4 1 1 101.83 95.68 1.43 o -3 1 1 258.59 226.09 3.26 o -2 1 1 1089.26 1165.87 12.34 o -1 1 1 206.15 221.09 2.85 o 0 1 1 29.83 37.46 0.75 o 1 1 1 1778.66 1806.55 39.05 o 2 1 1 2319.46 2521.64 23.72 o 3 1 1 80.72 102.07 1.34 o 4 1 1 353.19 325.97 3.49 o 5 1 1 4.52 5.29 1.07 o 6 1 1 4.27 4.53 0.65 o 7 1 1 4.23 4.10 0.72 o 8 1 1 0.72 -0.80 0.94 o 9 1 1 8.20 6.92 2.39 o -9 2 1 38.14 43.89 3.40 o -8 2 1 47.23 44.80 1.89 o -7 2 1 0.50 0.06 0.57 o -6 2 1 242.11 222.14 4.04 o -5 2 1 916.61 908.56 12.27 o -4 2 1 988.68 1063.49 10.36 o -3 2 1 176.39 170.67 2.19 o -2 2 1 1173.16 1058.07 10.16 o -1 2 1 254.00 239.71 2.78 o 0 2 1 160.97 154.61 2.63 o 1 2 1 16779.04 15548.32 235.14 o 2 2 1 99.87 69.79 1.67 o 3 2 1 0.84 0.52 0.19 o 4 2 1 788.86 841.61 8.36 o 5 2 1 311.42 305.65 4.85 o 6 2 1 1.64 5.48 1.73 o 7 2 1 0.01 0.49 0.59 o 8 2 1 35.34 31.03 2.04 o -9 3 1 0.42 1.50 1.59 o -8 3 1 2.01 0.70 1.29 o -7 3 1 17.03 18.91 1.77 o -6 3 1 4.46 5.03 0.74 o -5 3 1 69.52 83.63 2.08 o -4 3 1 254.45 225.12 2.91 o -3 3 1 396.48 350.02 3.76 o -2 3 1 0.11 0.00 0.17 o -1 3 1 22.08 36.23 0.81 o 0 3 1 130.05 135.82 2.04 o 1 3 1 3286.45 3422.60 49.56 o 2 3 1 70.95 67.33 1.80 o 3 3 1 329.37 347.12 3.43 o 4 3 1 1576.27 1621.29 14.39 o 5 3 1 37.34 39.14 1.48 o 6 3 1 21.92 23.31 1.25 o 7 3 1 54.04 51.51 1.98 o 8 3 1 84.84 91.19 2.75 o -8 4 1 27.93 35.24 3.32 o -7 4 1 3.09 2.60 0.84 o -6 4 1 3.74 2.26 1.10 o -5 4 1 26.74 30.59 1.31 o -4 4 1 174.73 163.66 2.11 o -3 4 1 803.61 794.06 10.36 o -2 4 1 2216.30 2288.83 24.26 o -1 4 1 2345.88 2410.25 29.18 o 0 4 1 908.78 911.80 13.90 o 1 4 1 430.65 488.52 5.60 o 2 4 1 1350.70 1448.44 14.05 o 3 4 1 848.32 828.10 10.83 o 4 4 1 1.47 1.44 0.29 o 5 4 1 283.55 261.63 4.50 o 6 4 1 29.20 26.67 1.41 o 7 4 1 13.13 16.55 1.32 o 8 4 1 1.23 3.06 1.21 o -8 5 1 0.03 0.04 2.26 o -7 5 1 18.42 18.50 1.99 o -6 5 1 6.17 6.34 1.02 o -5 5 1 18.06 17.51 4.38 o -4 5 1 5.46 3.73 0.58 o -3 5 1 24.72 27.22 0.80 o -2 5 1 75.77 81.02 1.67 o -1 5 1 1.45 2.31 0.39 o 0 5 1 44.27 38.66 1.31 o 1 5 1 155.30 137.06 3.51 o 2 5 1 59.31 59.89 1.06 o 3 5 1 177.25 175.33 2.30 o 4 5 1 344.28 329.67 3.84 o 5 5 1 74.66 69.15 2.44 o 6 5 1 2.07 2.00 1.02 o 7 5 1 8.55 10.09 1.86 o -7 6 1 24.81 27.34 2.39 o -6 6 1 3.18 4.47 1.20 o -5 6 1 0.19 0.24 0.93 o -4 6 1 1.79 1.43 0.73 o -3 6 1 175.91 186.26 3.20 o -2 6 1 373.20 376.05 5.51 o -1 6 1 1811.36 1807.63 27.05 o 0 6 1 381.13 366.49 6.39 o 1 6 1 947.64 906.00 14.09 o 2 6 1 218.04 213.24 3.47 o 3 6 1 34.15 31.53 1.15 o 4 6 1 235.27 249.88 4.12 o 5 6 1 6.32 10.43 1.21 o 6 6 1 33.93 36.25 2.15 o 7 6 1 1.95 1.59 1.33 o -7 7 1 12.76 19.72 1.85 o -6 7 1 7.58 6.11 1.21 o -5 7 1 47.73 39.63 2.52 o -4 7 1 0.05 -0.43 0.50 o -3 7 1 149.44 150.92 2.85 o -2 7 1 31.96 29.88 1.31 o -1 7 1 1.92 2.56 0.56 o 0 7 1 5.03 7.17 1.06 o 1 7 1 142.06 129.63 3.01 o 2 7 1 14.55 11.91 1.02 o 3 7 1 189.20 205.13 3.62 o 4 7 1 6.15 6.27 0.74 o 5 7 1 15.98 14.95 1.50 o 6 7 1 18.07 16.15 1.59 o -6 8 1 8.44 9.59 1.99 o -5 8 1 10.05 10.83 1.40 o -4 8 1 21.91 21.90 1.15 o -3 8 1 0.22 0.53 0.64 o -2 8 1 59.51 58.84 2.07 o -1 8 1 4.27 2.56 0.93 o 0 8 1 742.26 726.78 12.02 o 1 8 1 516.89 511.23 11.82 o 2 8 1 82.06 73.20 2.39 o 3 8 1 70.26 69.47 2.25 o 4 8 1 1.24 2.22 0.65 o 5 8 1 7.53 10.42 1.31 o -4 9 1 30.97 32.63 1.73 o -3 9 1 0.11 -0.85 0.56 o -2 9 1 48.85 52.20 2.07 o -1 9 1 1.24 2.79 0.75 o 0 9 1 19.23 21.71 1.40 o 1 9 1 43.84 31.88 1.69 o 2 9 1 23.39 31.50 1.69 o 3 9 1 53.21 49.14 2.52 o 4 9 1 1.58 1.06 1.06 o -3 10 1 9.27 6.80 1.13 o -2 10 1 8.17 7.27 2.13 o -1 10 1 39.70 35.08 1.88 o 0 10 1 0.98 1.06 0.75 o 1 10 1 0.01 1.21 1.06 o 2 10 1 64.22 69.41 2.63 o -9 0 2 10.78 13.63 1.50 o -8 0 2 1.22 1.99 0.94 o -7 0 2 24.41 23.11 2.13 o -6 0 2 63.05 49.67 2.66 o -5 0 2 0.41 1.06 0.80 o -4 0 2 4927.31 4946.30 105.46 o -3 0 2 17.37 24.70 1.33 o -2 0 2 4229.34 4282.32 110.10 o -1 0 2 668.18 925.99 19.39 o 0 0 2 860.06 824.25 17.27 o 1 0 2 28808.32 22981.79 493.28 o 2 0 2 1528.97 1772.06 21.76 o 3 0 2 2600.83 2587.11 31.62 o 4 0 2 693.24 652.50 8.55 o 5 0 2 608.35 625.17 10.80 o 6 0 2 47.72 44.83 1.97 o 7 0 2 105.18 103.86 4.78 o 8 0 2 17.88 17.80 2.39 o -9 1 2 46.10 51.22 1.79 o -8 1 2 15.84 18.85 1.32 o -7 1 2 0.43 -0.51 0.50 o -6 1 2 95.08 94.13 2.25 o -5 1 2 202.96 202.28 4.32 o -4 1 2 1396.42 1403.63 17.56 o -3 1 2 590.32 590.81 8.71 o -2 1 2 52.11 47.10 0.74 o -1 1 2 2067.36 2092.46 21.98 o 0 1 2 970.25 1128.64 16.53 o 1 1 2 1941.41 2001.86 36.13 o 2 1 2 3914.04 3934.45 37.18 o 3 1 2 291.95 270.85 2.91 o 4 1 2 367.45 326.68 3.52 o 5 1 2 556.18 543.13 6.74 o 6 1 2 9.78 12.49 1.00 o 7 1 2 5.05 6.18 1.39 o 8 1 2 0.26 -1.33 0.88 o -9 2 2 30.79 28.15 1.77 o -8 2 2 22.07 29.04 2.46 o -7 2 2 105.00 110.47 3.50 o -6 2 2 13.35 17.57 1.07 o -5 2 2 91.93 92.88 2.14 o -4 2 2 502.95 529.18 5.41 o -3 2 2 1256.20 1271.82 12.19 o -2 2 2 500.78 457.80 19.27 o -1 2 2 729.71 772.46 9.50 o 0 2 2 15880.12 14725.10 235.20 o 1 2 2 228.96 269.29 3.15 o 2 2 2 4661.12 4448.09 234.70 o 3 2 2 589.78 644.64 6.45 o 4 2 2 80.35 72.53 1.17 o 5 2 2 0.04 0.61 0.55 o 6 2 2 0.02 -0.49 0.53 o 7 2 2 4.74 7.73 0.96 o 8 2 2 10.19 12.63 1.69 o -9 3 2 26.36 24.98 1.76 o -8 3 2 10.50 11.29 1.21 o -7 3 2 11.15 10.95 1.12 o -6 3 2 158.79 149.98 3.36 o -5 3 2 56.97 56.20 4.12 o -4 3 2 37.91 23.60 0.75 o -3 3 2 181.31 191.22 2.24 o -2 3 2 39.23 18.32 0.46 o -1 3 2 265.65 264.33 3.15 o 0 3 2 231.24 277.74 4.51 o 1 3 2 365.37 322.16 7.02 o 3 3 2 114.21 112.32 1.53 o 4 3 2 239.87 251.74 2.99 o 5 3 2 2.72 1.23 0.77 o 6 3 2 18.87 14.68 1.09 o 7 3 2 20.43 21.25 2.38 o 8 3 2 19.38 23.98 3.32 o -8 4 2 30.71 31.95 2.23 o -7 4 2 25.38 29.96 1.97 o -6 4 2 94.41 87.81 5.41 o -5 4 2 24.33 24.29 1.12 o -4 4 2 10.82 10.72 0.46 o -3 4 2 196.03 218.49 3.35 o -2 4 2 487.02 564.96 5.74 o -1 4 2 1001.69 950.59 10.45 o 0 4 2 407.83 323.50 4.69 o 1 4 2 1616.31 1675.37 20.13 o 2 4 2 351.20 387.30 4.64 o 3 4 2 161.33 194.19 2.68 o 4 4 2 13.80 12.06 0.51 o 5 4 2 50.59 42.38 1.63 o 6 4 2 104.07 112.27 2.71 o 7 4 2 28.53 32.41 1.97 o 8 4 2 4.81 6.60 1.47 o -8 5 2 104.11 108.95 3.93 o -7 5 2 54.44 46.73 2.42 o -6 5 2 1.04 2.60 0.88 o -5 5 2 0.02 0.07 0.80 o -4 5 2 42.79 43.48 3.20 o -3 5 2 0.35 0.43 0.35 o -2 5 2 289.71 276.45 4.12 o -1 5 2 798.32 771.88 8.72 o 0 5 2 20.14 18.09 0.77 o 1 5 2 85.82 88.58 1.85 o 2 5 2 654.38 657.94 6.79 o 3 5 2 137.68 126.17 2.05 o 4 5 2 466.86 522.49 5.67 o 5 5 2 0.10 0.34 0.57 o 6 5 2 5.52 6.36 1.01 o 7 5 2 1.25 1.06 1.33 o -7 6 2 18.38 18.28 1.78 o -6 6 2 0.14 0.06 0.83 o -5 6 2 2.00 1.95 0.83 o -4 6 2 83.78 88.63 1.74 o -3 6 2 180.00 160.05 2.89 o -2 6 2 107.72 112.00 2.24 o -1 6 2 1.63 0.53 1.06 o 0 6 2 189.20 197.57 3.27 o 1 6 2 26.62 28.42 1.07 o 2 6 2 48.70 48.20 1.27 o 3 6 2 406.89 381.53 4.39 o 4 6 2 29.46 29.56 2.47 o 5 6 2 63.37 70.17 2.53 o 6 6 2 2.59 1.33 1.33 o 7 6 2 0.07 0.80 1.33 o -7 7 2 40.47 50.78 2.72 o -6 7 2 28.03 21.19 1.78 o -5 7 2 67.47 57.44 3.32 o -4 7 2 79.81 74.79 2.03 o -3 7 2 10.34 9.38 0.81 o -2 7 2 15.54 20.50 1.21 o -1 7 2 151.47 134.55 3.09 o 0 7 2 0.53 1.15 1.59 o 1 7 2 5.30 4.84 0.75 o 2 7 2 186.58 161.51 3.57 o 3 7 2 163.07 158.47 3.06 o 4 7 2 18.81 18.28 1.05 o 5 7 2 4.10 5.42 1.02 o 6 7 2 0.93 1.59 1.33 o -6 8 2 0.56 1.42 1.06 o -5 8 2 32.70 32.10 1.97 o -4 8 2 3.30 3.09 0.68 o -3 8 2 3.73 0.75 0.57 o -2 8 2 14.66 13.96 1.13 o -1 8 2 105.11 115.02 5.58 o 0 8 2 122.60 146.18 3.57 o 1 8 2 166.70 191.81 4.32 o 2 8 2 125.06 106.94 3.72 o 3 8 2 0.35 0.61 1.33 o 4 8 2 2.95 1.36 0.93 o 5 8 2 24.02 22.58 1.78 o -5 9 2 21.31 21.47 1.78 o -4 9 2 5.07 3.10 0.83 o -3 9 2 23.62 22.58 1.73 o -2 9 2 52.54 58.22 4.25 o -1 9 2 0.33 0.00 0.56 o 0 9 2 9.30 10.24 1.13 o 1 9 2 0.15 0.49 1.20 o 2 9 2 53.09 59.94 2.34 o 3 9 2 0.17 0.40 0.75 o 4 9 2 15.98 16.20 1.86 o -3 10 2 61.35 64.00 2.53 o -2 10 2 53.48 56.38 2.34 o -1 10 2 31.44 35.81 1.88 o 0 10 2 61.23 66.44 3.32 o 1 10 2 62.99 64.33 2.53 o 2 10 2 20.28 27.60 2.66 o -9 1 3 12.60 10.60 1.02 o -8 1 3 13.64 12.65 1.12 o -7 1 3 0.97 2.21 0.61 o -6 1 3 38.58 49.46 3.59 o -5 1 3 859.84 889.23 22.45 o -4 1 3 731.81 782.07 8.61 o -3 1 3 4613.59 4358.29 57.75 o -2 1 3 389.89 511.65 5.60 o -1 1 3 1758.66 1671.99 17.56 o 0 1 3 1771.77 1794.83 21.76 o 1 1 3 2404.70 2466.34 25.94 o 2 1 3 702.20 745.96 6.70 o 3 1 3 903.10 948.75 8.50 o 4 1 3 697.02 683.33 6.36 o 5 1 3 6.72 7.66 0.67 o 6 1 3 0.55 2.76 0.59 o 7 1 3 17.55 13.26 1.50 o 8 1 3 49.03 46.29 4.78 o -9 2 3 21.56 24.80 3.15 o -8 2 3 63.33 59.88 2.09 o -7 2 3 4.04 3.17 0.94 o -6 2 3 40.34 46.30 1.52 o -5 2 3 298.97 301.12 4.75 o -4 2 3 386.70 410.68 4.77 o -3 2 3 3918.58 4199.71 48.80 o -2 2 3 1243.95 1293.58 13.76 o -1 2 3 3030.69 2923.35 35.10 o 0 2 3 7233.63 7141.00 86.53 o 1 2 3 1905.54 1909.39 20.14 o 2 2 3 330.17 398.32 6.67 o 3 2 3 806.10 783.80 7.80 o 4 2 3 43.01 52.74 0.98 o 5 2 3 753.35 718.45 8.70 o 6 2 3 200.46 200.70 3.88 o 7 2 3 7.38 6.94 1.21 o 8 2 3 7.32 6.93 1.47 o -9 3 3 0.05 -1.62 1.08 o -8 3 3 50.69 51.75 2.04 o -7 3 3 486.85 508.67 7.92 o -6 3 3 310.19 293.61 6.19 o -5 3 3 31.17 37.16 1.31 o -4 3 3 6.92 9.29 0.61 o -3 3 3 1773.97 1827.40 16.02 o -2 3 3 6.66 0.90 0.40 o -1 3 3 212.03 232.54 3.31 o 0 3 3 4364.64 4391.68 63.67 o 1 3 3 1185.57 1098.50 11.88 o 2 3 3 97.96 111.39 1.66 o 3 3 3 102.34 124.32 1.91 o 4 3 3 359.73 331.48 3.73 o 5 3 3 248.50 271.05 4.60 o 6 3 3 16.44 19.14 1.21 o 7 3 3 5.59 8.33 1.28 o 8 3 3 30.99 38.67 2.44 o -8 4 3 12.44 7.99 1.47 o -7 4 3 0.13 -0.58 1.06 o -6 4 3 54.86 55.39 2.34 o -5 4 3 75.70 77.15 2.02 o -4 4 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