#------------------------------------------------------------------------------ #$Date: 2012-09-11 12:26:43 +0300 (Tue, 11 Sep 2012) $ #$Revision: 66590 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/58/2235896.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_2235896_Fobs loop_ _publ_author_name 'Mendoza-Mero\~no, Rafael' 'Garc\'ia-Granda, Santiago' _publ_section_title ; (E)-1-[1-(4-Chlorophenyl)ethylidene]thiosemicarbazide ; _journal_coeditor_code KP2427 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2309 _journal_volume 68 _journal_year 2012 _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 97.448 _cell_angle_gamma 90.000 _cell_length_a 9.2760 _cell_length_b 13.9990 _cell_length_c 8.3970 _exptl_crystal_F_000 472.00 _reflns_d_resolution_high 0.8175 _[local]_cod_data_source_file kp2427Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' rafa10 in P 21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 162.71 _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 0 130.72 150.54 5.97 o 2 0 0 13835.27 12478.95 685.98 o 3 0 0 15545.33 14895.33 309.83 o 4 0 0 43.98 41.37 3.09 o 5 0 0 6145.49 6769.08 42.97 o 6 0 0 36.04 33.67 2.36 o 7 0 0 2.98 4.72 1.75 o 8 0 0 182.23 182.60 5.49 o 9 0 0 0.97 2.47 1.25 o 10 0 0 7.17 11.18 1.80 o 1 1 0 40.15 38.60 0.94 o 2 1 0 10482.55 10106.89 201.34 o 3 1 0 1908.52 1785.52 37.05 o 4 1 0 162.69 125.57 3.95 o 5 1 0 828.85 864.01 10.82 o 6 1 0 1.23 0.97 0.50 o 7 1 0 305.65 311.26 9.16 o 8 1 0 45.06 53.67 3.09 o 9 1 0 9.25 9.60 1.10 o 10 1 0 13.28 13.65 1.36 o 0 2 0 600.10 677.85 16.69 o 1 2 0 226.65 231.03 6.80 o 2 2 0 1095.43 1058.81 21.74 o 3 2 0 327.19 316.67 5.58 o 4 2 0 242.59 250.26 5.42 o 5 2 0 45.05 53.42 2.90 o 6 2 0 851.74 821.82 19.70 o 7 2 0 0.10 -0.32 0.57 o 8 2 0 0.09 0.23 0.50 o 9 2 0 120.34 127.65 3.83 o 10 2 0 18.42 17.53 1.53 o 1 3 0 118.07 151.82 2.94 o 2 3 0 66.67 63.64 2.34 o 3 3 0 2142.98 1990.88 43.60 o 4 3 0 486.85 488.46 8.66 o 5 3 0 28.03 26.77 2.04 o 6 3 0 178.23 196.41 5.35 o 7 3 0 25.58 30.12 1.69 o 8 3 0 74.05 70.12 3.22 o 9 3 0 1.14 1.09 1.03 o 10 3 0 0.03 0.08 0.30 o 0 4 0 998.92 1166.96 38.41 o 1 4 0 354.53 410.14 10.13 o 2 4 0 592.34 555.14 13.86 o 3 4 0 1443.47 1533.92 16.14 o 4 4 0 484.78 504.42 11.06 o 5 4 0 8.36 9.33 1.90 o 6 4 0 73.77 81.33 2.25 o 7 4 0 146.88 150.47 3.89 o 8 4 0 82.55 91.78 5.45 o 9 4 0 0.18 0.62 1.00 o 10 4 0 0.02 0.01 0.30 o 1 5 0 131.64 117.26 5.34 o 2 5 0 89.89 85.29 3.16 o 3 5 0 1052.08 1044.35 13.88 o 4 5 0 1676.17 1817.91 20.70 o 5 5 0 738.70 744.39 14.33 o 6 5 0 53.66 60.13 2.05 o 7 5 0 83.58 96.89 2.67 o 8 5 0 4.23 7.03 1.21 o 9 5 0 251.01 246.39 5.80 o 10 5 0 34.17 31.45 1.83 o 0 6 0 17.79 17.82 1.62 o 1 6 0 232.28 260.05 5.49 o 2 6 0 1529.75 1790.90 17.95 o 3 6 0 925.54 1039.65 17.19 o 4 6 0 52.19 51.63 3.58 o 5 6 0 2.93 4.28 0.58 o 6 6 0 43.44 46.47 1.89 o 7 6 0 471.33 503.38 15.19 o 8 6 0 282.35 308.76 10.57 o 9 6 0 2.04 2.01 0.68 o 10 6 0 3.11 3.96 0.63 o 1 7 0 2748.86 3240.74 34.41 o 2 7 0 4.24 2.97 0.75 o 3 7 0 97.36 83.16 4.19 o 4 7 0 282.44 258.66 4.78 o 5 7 0 45.26 55.43 2.16 o 6 7 0 48.32 47.02 1.98 o 7 7 0 20.82 21.03 1.56 o 8 7 0 3.55 2.35 1.08 o 9 7 0 1.95 0.91 0.51 o 10 7 0 0.77 0.55 0.28 o 0 8 0 47.55 53.26 5.80 o 1 8 0 1022.67 1103.91 21.37 o 2 8 0 593.83 707.72 25.83 o 3 8 0 84.32 106.93 2.67 o 4 8 0 100.08 99.55 3.28 o 5 8 0 83.53 78.93 3.14 o 6 8 0 18.98 14.74 1.36 o 7 8 0 6.68 5.98 1.01 o 8 8 0 31.60 34.83 2.03 o 9 8 0 1.65 1.75 0.64 o 1 9 0 14.85 8.35 1.00 o 2 9 0 7.99 13.40 0.92 o 3 9 0 101.28 92.71 2.55 o 4 9 0 13.71 10.81 1.02 o 5 9 0 30.61 35.23 2.29 o 6 9 0 2.77 2.45 0.59 o 7 9 0 0.19 -0.38 0.39 o 8 9 0 21.10 22.19 1.58 o 9 9 0 9.17 10.38 1.37 o 0 10 0 340.37 366.60 7.28 o 1 10 0 1298.08 1295.80 12.36 o 2 10 0 517.04 504.74 5.98 o 3 10 0 101.45 98.10 2.77 o 4 10 0 26.85 23.87 1.66 o 5 10 0 40.54 35.87 2.08 o 6 10 0 215.78 210.65 5.35 o 7 10 0 72.59 70.36 2.43 o 8 10 0 9.03 8.96 0.96 o 9 10 0 4.78 6.05 1.99 o 1 11 0 951.22 946.89 11.92 o 2 11 0 241.63 237.86 4.32 o 3 11 0 55.32 54.54 2.46 o 4 11 0 555.77 535.44 7.92 o 5 11 0 71.48 72.07 2.91 o 6 11 0 3.30 2.18 0.83 o 7 11 0 8.15 10.18 1.18 o 8 11 0 2.40 2.91 0.59 o 0 12 0 160.80 173.88 4.09 o 1 12 0 96.09 118.04 3.05 o 2 12 0 78.70 86.86 2.71 o 3 12 0 270.58 276.16 5.65 o 4 12 0 0.30 1.18 0.50 o 5 12 0 57.00 59.55 2.77 o 6 12 0 13.02 16.35 1.17 o 7 12 0 29.22 30.75 1.94 o 8 12 0 32.89 31.58 3.20 o 1 13 0 0.27 2.17 0.49 o 2 13 0 103.41 110.59 3.01 o 3 13 0 1.56 2.57 0.61 o 4 13 0 111.79 96.91 3.19 o 5 13 0 269.35 251.00 4.78 o 6 13 0 0.37 0.51 0.41 o 7 13 0 0.21 -0.16 0.62 o 0 14 0 99.19 119.56 5.82 o 1 14 0 31.83 32.18 1.54 o 2 14 0 9.33 10.98 1.04 o 3 14 0 176.34 172.97 4.07 o 4 14 0 0.34 -0.09 0.38 o 5 14 0 0.19 -0.20 0.55 o 6 14 0 22.74 23.36 1.41 o 1 15 0 256.58 237.60 4.71 o 2 15 0 1.70 1.08 0.42 o 3 15 0 53.53 48.76 2.17 o 4 15 0 367.65 429.69 17.24 o 5 15 0 0.04 0.04 0.44 o 2 16 0 138.73 140.05 2.95 o 3 16 0 71.43 68.43 2.79 o 4 16 0 101.95 123.93 6.87 o -11 1 1 11.82 11.30 1.01 o -10 1 1 5.97 5.98 1.41 o -9 1 1 1.23 0.08 0.53 o -8 1 1 1.18 1.00 0.57 o -7 1 1 154.95 176.51 6.81 o -6 1 1 177.57 195.38 4.77 o -5 1 1 34.12 26.58 1.80 o -4 1 1 1431.97 1412.62 12.15 o -3 1 1 1766.26 1871.23 24.93 o -2 1 1 234.32 215.88 3.12 o -1 1 1 1474.89 1495.59 13.83 o 0 1 1 347.54 348.17 5.53 o 1 1 1 157.13 152.41 4.92 o 2 1 1 15261.10 13980.90 60.42 o 3 1 1 504.50 527.41 7.28 o 4 1 1 244.01 271.73 5.66 o 5 1 1 918.57 938.71 11.97 o 6 1 1 106.17 117.08 3.03 o 7 1 1 169.92 161.51 3.65 o 8 1 1 20.61 19.86 1.93 o 9 1 1 0.09 -0.19 0.31 o 10 1 1 27.25 25.85 2.40 o -11 2 1 1.78 0.49 0.89 o -10 2 1 17.35 18.46 1.64 o -9 2 1 68.73 69.47 3.50 o -8 2 1 8.58 7.61 1.03 o -7 2 1 27.88 23.69 1.49 o -6 2 1 4.84 5.74 0.73 o -5 2 1 26.73 31.48 2.27 o -4 2 1 0.18 0.60 0.41 o -3 2 1 18.06 17.37 1.18 o -2 2 1 899.12 902.80 16.26 o -1 2 1 4148.35 4071.40 31.63 o 0 2 1 66.01 67.33 2.63 o 1 2 1 3.21 6.32 0.76 o 2 2 1 1551.44 1517.57 16.62 o 3 2 1 166.60 162.72 4.97 o 4 2 1 694.40 756.12 17.75 o 5 2 1 306.25 270.27 7.51 o 6 2 1 35.41 30.93 1.48 o 7 2 1 42.37 45.24 2.35 o 8 2 1 137.17 145.74 8.00 o 9 2 1 0.06 1.30 0.53 o 10 2 1 0.81 0.45 0.93 o -11 3 1 3.24 3.54 0.78 o -10 3 1 0.11 0.37 0.42 o -9 3 1 0.04 0.22 0.65 o -8 3 1 156.14 155.73 4.67 o -7 3 1 0.91 1.39 0.46 o -6 3 1 472.58 486.74 7.39 o -5 3 1 15.36 20.45 2.42 o -4 3 1 127.24 117.97 3.71 o -3 3 1 1349.77 1362.69 21.67 o -2 3 1 526.38 498.87 6.84 o -1 3 1 1397.06 1370.87 11.08 o 0 3 1 401.73 335.07 8.64 o 1 3 1 170.56 176.02 4.92 o 2 3 1 1392.28 1408.25 16.71 o 3 3 1 433.26 404.50 9.94 o 4 3 1 72.35 55.02 3.35 o 5 3 1 0.95 2.82 0.81 o 6 3 1 4.88 4.67 0.79 o 7 3 1 2.37 2.04 0.98 o 8 3 1 88.10 85.24 3.54 o 9 3 1 15.61 17.33 2.63 o 10 3 1 22.33 19.96 1.49 o -11 4 1 11.35 10.26 1.17 o -10 4 1 0.11 0.02 0.42 o -9 4 1 1.68 0.74 0.59 o -8 4 1 249.69 261.45 4.83 o -7 4 1 172.11 167.28 3.38 o -6 4 1 56.72 59.28 1.92 o -5 4 1 234.63 222.06 7.81 o -4 4 1 375.36 373.12 9.11 o -3 4 1 616.80 642.39 8.80 o -2 4 1 586.31 599.54 13.18 o -1 4 1 6398.81 6333.38 39.85 o 0 4 1 857.37 851.33 12.39 o 1 4 1 1.27 1.20 0.49 o 2 4 1 1775.82 1702.70 38.72 o 3 4 1 46.27 37.26 2.43 o 4 4 1 854.39 827.33 29.82 o 5 4 1 36.51 28.14 1.67 o 6 4 1 223.38 226.78 5.42 o 7 4 1 296.30 306.08 6.41 o 8 4 1 0.10 0.00 0.77 o 9 4 1 0.58 -0.17 0.84 o 10 4 1 3.93 5.90 0.95 o -10 5 1 2.88 2.52 0.62 o -9 5 1 24.01 28.46 2.00 o -8 5 1 17.43 16.80 1.28 o -7 5 1 24.12 25.58 1.45 o -6 5 1 480.73 524.85 8.42 o -5 5 1 4.07 3.60 0.50 o -4 5 1 67.17 58.00 3.72 o -3 5 1 1595.31 1638.44 20.70 o -2 5 1 1038.01 1062.67 12.46 o -1 5 1 157.52 152.50 3.88 o 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1903.63 1865.25 13.06 o -4 7 1 203.00 172.60 3.67 o -3 7 1 291.46 335.47 16.36 o -2 7 1 2457.10 2772.61 24.38 o -1 7 1 394.63 442.58 9.55 o 0 7 1 4484.85 4880.40 56.43 o 1 7 1 134.44 153.34 5.44 o 2 7 1 0.71 2.09 0.71 o 3 7 1 2377.44 2332.40 31.04 o 4 7 1 57.13 63.68 2.31 o 5 7 1 0.61 0.54 0.41 o 6 7 1 176.36 177.33 4.17 o 7 7 1 130.79 142.16 4.40 o 8 7 1 26.47 21.76 2.50 o 9 7 1 25.42 24.63 2.23 o -10 8 1 0.23 -0.21 0.27 o -9 8 1 4.57 4.97 0.71 o -8 8 1 48.98 46.73 2.37 o -7 8 1 45.53 41.45 2.18 o -6 8 1 0.26 0.41 0.45 o -5 8 1 251.30 223.45 4.97 o -4 8 1 306.73 296.91 6.07 o -3 8 1 17.60 24.12 1.34 o -2 8 1 376.88 382.02 10.07 o -1 8 1 1315.35 1337.95 32.99 o 0 8 1 18.70 30.84 4.94 o 1 8 1 451.33 499.33 20.66 o 2 8 1 940.30 966.82 30.16 o 3 8 1 33.02 28.08 1.48 o 4 8 1 465.24 451.45 6.74 o 5 8 1 71.62 66.93 2.57 o 6 8 1 0.18 0.57 0.57 o 7 8 1 71.22 72.93 3.21 o 8 8 1 2.25 3.10 1.20 o 9 8 1 0.64 0.07 0.54 o -9 9 1 20.69 20.18 1.19 o -8 9 1 6.53 3.99 0.75 o -7 9 1 3.19 3.83 0.73 o -6 9 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280.51 13.79 o -4 11 1 167.35 171.75 4.32 o -3 11 1 10.18 11.68 0.99 o -2 11 1 357.63 332.49 6.05 o -1 11 1 6.76 7.85 0.64 o 0 11 1 845.77 816.70 7.59 o 1 11 1 145.15 147.95 3.32 o 2 11 1 26.97 29.58 1.42 o 3 11 1 1353.49 1228.70 11.90 o 4 11 1 15.98 14.05 1.37 o 5 11 1 29.75 24.35 1.64 o 6 11 1 145.07 138.56 4.48 o 7 11 1 50.05 50.97 1.94 o 8 11 1 59.26 59.39 3.25 o -8 12 1 8.35 5.75 1.30 o -7 12 1 155.72 143.86 5.11 o -6 12 1 7.74 9.80 1.18 o -5 12 1 274.99 267.41 9.86 o -4 12 1 226.78 198.75 6.23 o -3 12 1 57.55 61.60 2.59 o -2 12 1 2278.23 2185.23 16.11 o -1 12 1 32.15 25.86 1.19 o 0 12 1 5.33 4.82 0.59 o 1 12 1 1122.92 1059.18 9.63 o 2 12 1 20.32 22.36 1.60 o 3 12 1 43.48 33.17 2.00 o 4 12 1 5.28 5.20 0.87 o 5 12 1 50.12 55.10 2.34 o 6 12 1 48.20 49.94 2.15 o 7 12 1 53.99 51.45 3.79 o -7 13 1 142.59 134.89 6.07 o -6 13 1 5.09 6.66 0.90 o -5 13 1 14.09 14.91 1.48 o -4 13 1 8.55 10.94 1.48 o -3 13 1 34.99 33.31 1.84 o -2 13 1 2.16 1.07 0.41 o -1 13 1 16.76 16.87 1.15 o 0 13 1 86.67 82.50 2.49 o 1 13 1 345.20 309.95 4.92 o 2 13 1 29.72 27.29 1.76 o 3 13 1 261.21 264.25 5.47 o 4 13 1 17.84 13.73 1.24 o 5 13 1 5.00 5.38 0.73 o 6 13 1 99.14 99.96 6.14 o 7 13 1 6.33 6.02 1.60 o -6 14 1 5.25 6.41 0.76 o -5 14 1 28.78 28.16 2.02 o -4 14 1 8.02 9.14 1.25 o -3 14 1 92.47 85.92 3.70 o -2 14 1 210.90 184.70 3.57 o -1 14 1 177.03 173.22 4.28 o 0 14 1 145.10 152.68 3.24 o 1 14 1 50.66 47.80 2.45 o 2 14 1 35.89 30.73 2.00 o 3 14 1 39.27 38.23 1.94 o 4 14 1 89.55 90.28 4.94 o 5 14 1 2.51 3.59 0.55 o 6 14 1 89.42 89.90 12.45 o -5 15 1 50.41 48.17 4.55 o -4 15 1 66.37 65.28 6.44 o -3 15 1 22.64 22.71 1.90 o -2 15 1 1.40 1.73 0.63 o -1 15 1 2.15 2.65 0.98 o 0 15 1 2.38 2.19 0.97 o 1 15 1 74.52 72.38 2.74 o 2 15 1 3.80 3.60 0.72 o 3 15 1 43.27 45.51 2.09 o 4 15 1 108.17 104.82 3.98 o 5 15 1 0.77 1.30 0.52 o 0 16 1 51.72 54.76 3.28 o 1 16 1 5.14 3.61 0.54 o 2 16 1 0.31 0.68 0.31 o 3 16 1 7.56 7.72 0.66 o -11 0 2 5.81 5.28 1.09 o -10 0 2 10.43 8.88 1.68 o -9 0 2 177.01 180.98 7.91 o 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