#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/52/2225219.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_2225219_Fobs loop_ _publ_author_name 'Othman, Eliyanti A.' 'Soh, Siti K. C.' 'Yamin, Bohari M.' _publ_section_title ; N-(3-Chloropropionyl)-N'-phenylthiourea ; _journal_coeditor_code DN2535 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o628 _journal_volume 66 _journal_year 2010 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 112.811 _cell_angle_beta 101.855 _cell_angle_gamma 95.483 _cell_length_a 5.8088 _cell_length_b 10.4674 _cell_length_c 10.6604 _exptl_crystal_F_000 252.00 _reflns_d_resolution_high 0.8259 _[local]_cod_data_source_file dn2535Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' bob951m in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 111.57 _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' 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 0 963.74 997.63 10.45 o 2 0 0 336.64 323.48 3.51 o 3 0 0 334.90 350.88 3.87 o 4 0 0 20.34 16.92 0.57 o 5 0 0 5.66 4.92 0.47 o 6 0 0 11.07 9.43 1.05 o -6 1 0 4.01 5.68 0.73 o -5 1 0 26.56 23.54 0.88 o -4 1 0 237.93 243.48 3.75 o -3 1 0 2344.68 2459.84 25.60 o -2 1 0 130.13 145.04 1.66 o -1 1 0 299.57 334.12 3.55 o 0 1 0 426.33 452.29 6.95 o 1 1 0 935.38 986.93 11.81 o 2 1 0 755.59 778.97 8.22 o 3 1 0 127.09 133.68 1.76 o 4 1 0 19.02 21.99 0.70 o 5 1 0 0.11 0.87 0.65 o 6 1 0 0.04 0.81 0.45 o -6 2 0 1.50 0.37 0.46 o -5 2 0 22.54 20.43 1.01 o -4 2 0 49.20 44.29 1.79 o -3 2 0 52.73 56.09 0.81 o -2 2 0 28.62 19.39 0.40 o -1 2 0 1832.80 1847.56 19.29 o 0 2 0 10.98 8.00 0.28 o 1 2 0 1449.93 1424.62 17.02 o 2 2 0 62.38 67.24 1.06 o 3 2 0 3.44 5.90 0.44 o 4 2 0 41.42 37.76 0.85 o 5 2 0 56.74 47.87 1.15 o 6 2 0 0.00 -0.63 0.42 o -6 3 0 1.55 3.14 0.52 o -5 3 0 117.78 114.62 1.92 o -4 3 0 37.40 42.33 0.90 o -3 3 0 360.43 367.89 4.06 o -2 3 0 629.66 708.82 7.51 o -1 3 0 88.64 102.37 1.20 o 0 3 0 87.89 82.35 0.99 o 1 3 0 423.74 452.28 4.85 o 2 3 0 388.78 407.72 5.15 o 3 3 0 135.20 129.16 2.28 o 4 3 0 4.50 6.18 0.38 o 5 3 0 25.86 28.17 1.98 o 6 3 0 0.22 -0.37 0.60 o -6 4 0 47.12 49.12 1.21 o -5 4 0 14.97 15.89 0.77 o -4 4 0 17.40 16.97 0.53 o -3 4 0 255.37 228.47 2.65 o -2 4 0 202.84 179.62 2.08 o -1 4 0 125.43 111.79 1.34 o 0 4 0 900.02 880.82 9.27 o 1 4 0 8.55 12.71 0.67 o 2 4 0 62.63 65.98 1.20 o 3 4 0 0.35 -0.08 0.24 o 4 4 0 7.95 5.37 0.37 o 5 4 0 1.82 2.18 0.53 o -6 5 0 52.17 58.53 2.40 o -5 5 0 49.97 53.46 1.52 o -4 5 0 583.23 590.22 7.60 o -3 5 0 813.73 856.71 9.15 o -2 5 0 33.41 41.39 0.65 o -1 5 0 46.04 52.15 0.75 o 0 5 0 95.81 91.34 1.17 o 1 5 0 0.02 0.20 0.14 o 2 5 0 198.37 193.14 3.33 o 3 5 0 73.32 69.17 1.30 o 4 5 0 5.71 5.97 0.44 o 5 5 0 11.85 15.75 0.85 o -6 6 0 47.61 49.78 1.62 o -5 6 0 0.13 0.41 0.43 o -4 6 0 49.94 55.65 1.59 o -3 6 0 7.43 7.37 0.45 o -2 6 0 31.24 24.55 1.09 o -1 6 0 396.74 380.31 4.21 o 0 6 0 57.34 63.14 0.92 o 1 6 0 0.33 0.24 0.19 o 2 6 0 30.70 37.15 3.62 o 3 6 0 0.01 -0.07 0.24 o 4 6 0 0.13 0.14 0.34 o 5 6 0 1.91 3.84 0.65 o -6 7 0 0.67 1.49 0.60 o -5 7 0 21.64 19.92 0.97 o -4 7 0 24.94 22.49 2.27 o -3 7 0 384.59 392.60 6.88 o -2 7 0 2.88 3.82 0.31 o -1 7 0 33.22 36.00 0.97 o 0 7 0 107.40 103.95 1.68 o 1 7 0 157.04 157.59 2.33 o 2 7 0 1.95 0.66 0.25 o 3 7 0 6.79 8.29 0.49 o 4 7 0 5.08 5.85 0.51 o -5 8 0 0.55 0.05 0.41 o -4 8 0 0.12 0.06 0.39 o -3 8 0 2.17 2.45 0.42 o -2 8 0 528.09 536.42 10.86 o -1 8 0 36.77 31.23 0.79 o 0 8 0 182.02 183.24 3.38 o 1 8 0 43.72 40.43 1.21 o 2 8 0 4.57 4.67 0.56 o 3 8 0 4.74 3.92 0.46 o 4 8 0 0.01 0.16 0.40 o -5 9 0 5.95 5.16 0.66 o -4 9 0 135.44 131.28 2.91 o -3 9 0 58.58 54.26 1.90 o -2 9 0 0.09 0.37 0.50 o -1 9 0 42.83 35.12 1.06 o 0 9 0 0.04 -0.31 0.58 o 1 9 0 0.02 -0.13 0.44 o 2 9 0 38.39 39.32 1.36 o 3 9 0 1.77 1.16 0.57 o -4 10 0 3.63 2.32 0.54 o -3 10 0 1.56 1.39 0.47 o -2 10 0 44.78 49.06 1.19 o -1 10 0 187.71 195.80 3.74 o 0 10 0 0.07 0.06 0.49 o 1 10 0 6.67 7.41 0.73 o 2 10 0 5.06 4.96 0.75 o -3 11 0 2.47 2.67 0.75 o -2 11 0 2.27 0.63 0.53 o -1 11 0 16.53 15.86 0.96 o 0 11 0 2.40 3.91 0.66 o 1 11 0 8.15 9.95 0.87 o 1 -12 1 0.38 2.27 0.91 o -1 -11 1 1.73 2.05 0.61 o 0 -11 1 0.24 0.31 0.53 o 1 -11 1 7.64 7.05 0.71 o 2 -11 1 8.69 7.84 0.69 o 3 -11 1 57.08 58.42 1.76 o -2 -10 1 0.03 -0.05 0.54 o -1 -10 1 2.30 2.96 0.87 o 0 -10 1 22.89 24.88 1.04 o 1 -10 1 31.86 35.32 0.94 o 2 -10 1 2.53 0.71 0.42 o 3 -10 1 16.67 15.67 0.87 o 4 -10 1 1.46 1.30 0.69 o -3 -9 1 0.40 0.45 0.50 o -2 -9 1 16.80 15.64 0.90 o -1 -9 1 0.01 0.33 0.48 o 0 -9 1 1.90 2.98 0.43 o 1 -9 1 120.60 131.67 2.13 o 2 -9 1 57.30 54.68 1.49 o 3 -9 1 18.76 17.33 0.85 o 4 -9 1 33.57 31.82 1.22 o 5 -9 1 28.00 30.24 1.28 o -4 -8 1 0.08 0.25 0.37 o -3 -8 1 0.05 0.56 0.37 o -2 -8 1 9.96 7.33 0.57 o -1 -8 1 28.45 30.81 0.77 o 0 -8 1 53.03 51.26 1.04 o 1 -8 1 78.29 75.88 1.62 o 2 -8 1 153.40 158.27 3.03 o 3 -8 1 63.86 61.54 1.60 o 4 -8 1 5.32 5.15 0.56 o 5 -8 1 23.61 21.43 1.05 o -4 -7 1 8.48 7.34 0.52 o -3 -7 1 16.39 15.28 0.60 o -2 -7 1 0.02 0.31 0.22 o -1 -7 1 48.93 45.98 1.04 o 0 -7 1 14.21 12.49 0.36 o 1 -7 1 2.42 2.70 0.71 o 2 -7 1 382.46 386.03 5.09 o 3 -7 1 953.25 1002.67 15.73 o 4 -7 1 3.06 1.71 0.40 o 5 -7 1 114.90 109.88 2.55 o 6 -7 1 18.36 20.07 1.08 o -5 -6 1 0.95 1.70 0.43 o -4 -6 1 0.30 -0.23 0.31 o -3 -6 1 0.00 0.81 0.25 o -2 -6 1 10.99 10.89 0.43 o -1 -6 1 261.54 230.29 2.68 o 0 -6 1 106.32 89.42 1.19 o 1 -6 1 114.56 118.41 1.49 o 2 -6 1 423.83 437.91 4.82 o 3 -6 1 62.96 62.25 1.14 o 4 -6 1 0.39 0.85 0.24 o 5 -6 1 111.53 113.28 3.12 o 6 -6 1 54.32 53.31 1.69 o -5 -5 1 0.62 1.36 0.39 o -4 -5 1 0.01 0.03 0.28 o -3 -5 1 67.46 62.74 1.41 o -2 -5 1 0.05 0.23 0.28 o -1 -5 1 0.36 0.41 0.15 o 0 -5 1 107.77 118.67 1.45 o 1 -5 1 386.57 399.79 4.36 o 2 -5 1 686.54 709.34 7.57 o 3 -5 1 0.16 0.98 0.21 o 4 -5 1 161.06 142.93 2.22 o 5 -5 1 6.74 7.13 0.58 o 6 -5 1 1.30 2.12 0.44 o -6 -4 1 1.30 0.26 0.92 o -5 -4 1 0.05 0.19 0.33 o -4 -4 1 10.60 8.16 0.43 o -3 -4 1 17.47 17.54 1.55 o -2 -4 1 124.05 109.99 1.64 o -1 -4 1 74.71 98.31 1.21 o 0 -4 1 829.14 872.86 9.17 o 1 -4 1 26.97 21.94 0.41 o 2 -4 1 133.84 151.48 1.78 o 3 -4 1 43.08 39.71 0.70 o 4 -4 1 61.83 62.65 1.18 o 5 -4 1 1.94 0.98 0.27 o 6 -4 1 13.87 15.29 0.85 o -6 -3 1 0.36 0.53 0.49 o -5 -3 1 1.74 1.07 0.30 o -4 -3 1 44.90 41.23 1.37 o -3 -3 1 47.86 39.06 0.80 o -2 -3 1 11.11 12.75 0.39 o -1 -3 1 1967.75 2025.71 21.10 o 0 -3 1 564.14 575.56 6.07 o 1 -3 1 117.58 117.05 1.35 o 2 -3 1 2931.11 3010.81 31.36 o 3 -3 1 189.17 174.32 2.05 o 4 -3 1 106.43 96.93 1.61 o 5 -3 1 12.65 14.41 0.79 o 6 -3 1 6.51 4.84 0.81 o -6 -2 1 0.17 0.73 0.46 o -5 -2 1 9.03 11.26 0.51 o -4 -2 1 181.97 191.40 8.76 o -3 -2 1 87.73 89.28 1.17 o -2 -2 1 0.07 0.25 0.15 o -1 -2 1 12448.87 8848.55 122.52 o 0 -2 1 610.38 616.27 6.47 o 1 -2 1 437.01 527.47 6.49 o 2 -2 1 466.92 469.51 5.03 o 3 -2 1 4.41 4.79 0.21 o 4 -2 1 49.14 42.34 0.89 o 5 -2 1 39.06 37.22 1.15 o 6 -2 1 18.50 15.29 0.86 o -6 -1 1 2.81 2.41 0.51 o -5 -1 1 19.48 18.47 0.61 o -4 -1 1 366.23 382.12 6.11 o -3 -1 1 1.83 2.00 0.17 o -2 -1 1 7.20 7.91 0.27 o -1 -1 1 3927.06 3574.48 61.35 o 0 -1 1 146.28 133.05 2.14 o 1 -1 1 185.56 236.08 2.97 o 2 -1 1 115.62 95.63 1.15 o 3 -1 1 0.47 0.18 0.19 o 4 -1 1 0.60 1.28 0.73 o 5 -1 1 5.16 5.36 0.51 o 6 -1 1 0.30 0.49 0.47 o -6 0 1 5.89 3.53 0.53 o -5 0 1 11.45 13.90 0.67 o -4 0 1 53.59 53.24 0.95 o -3 0 1 4.78 1.20 0.19 o -2 0 1 364.69 370.06 3.99 o -1 0 1 156.60 146.26 1.60 o 0 0 1 0.91 1.38 0.06 o 1 0 1 696.45 735.42 7.71 o 2 0 1 50.03 45.08 0.64 o 3 0 1 10.16 10.65 0.31 o 4 0 1 131.59 125.35 1.91 o 5 0 1 0.04 -0.49 0.33 o 6 0 1 7.48 10.10 1.12 o -6 1 1 55.22 66.65 4.26 o -5 1 1 28.03 32.56 1.02 o -4 1 1 74.58 66.73 1.00 o -3 1 1 41.78 38.50 0.62 o -2 1 1 9.99 7.46 0.29 o -1 1 1 75.15 88.27 1.01 o 0 1 1 233.87 219.10 3.32 o 1 1 1 1550.76 1579.88 16.52 o 2 1 1 415.36 393.25 4.26 o 3 1 1 258.78 262.92 2.99 o 4 1 1 0.03 0.71 0.27 o 5 1 1 10.28 15.24 0.79 o 6 1 1 7.31 8.07 0.71 o -6 2 1 0.13 -0.34 0.42 o -5 2 1 0.08 0.46 0.23 o -4 2 1 122.32 114.68 1.52 o -3 2 1 60.20 47.62 0.84 o -2 2 1 368.94 380.27 4.11 o -1 2 1 2367.58 2294.44 29.97 o 0 2 1 645.90 682.74 8.35 o 1 2 1 48.09 38.99 0.55 o 2 2 1 182.81 194.83 2.62 o 3 2 1 14.99 11.05 0.40 o 4 2 1 0.13 0.13 0.21 o 5 2 1 42.94 45.34 1.41 o 6 2 1 1.15 1.54 0.57 o -6 3 1 8.05 7.92 0.66 o -5 3 1 266.64 271.49 3.84 o -4 3 1 218.03 220.32 2.63 o -3 3 1 2.48 2.75 0.18 o -2 3 1 104.62 89.16 1.12 o -1 3 1 34.56 32.01 0.60 o 0 3 1 32.41 36.03 0.52 o 1 3 1 525.69 535.46 5.73 o 2 3 1 589.46 607.93 7.55 o 3 3 1 0.33 0.68 0.21 o 4 3 1 113.64 129.34 2.09 o 5 3 1 29.09 31.98 1.20 o -6 4 1 5.26 5.75 0.65 o -5 4 1 4.88 4.63 0.43 o -4 4 1 0.14 0.22 0.21 o -3 4 1 236.40 224.28 2.61 o -2 4 1 299.71 261.80 3.02 o -1 4 1 891.06 943.45 9.95 o 0 4 1 18.84 12.93 0.30 o 1 4 1 358.27 391.95 4.30 o 2 4 1 33.95 37.06 0.78 o 3 4 1 12.80 10.83 0.61 o 4 4 1 0.01 0.16 0.37 o 5 4 1 0.32 -0.08 0.39 o -6 5 1 10.38 11.62 0.94 o -5 5 1 12.98 13.12 0.73 o -4 5 1 618.82 652.84 10.52 o -3 5 1 20.49 19.58 1.68 o -2 5 1 32.62 40.75 0.81 o -1 5 1 23.70 30.39 1.25 o 0 5 1 915.69 965.25 10.22 o 1 5 1 2.81 4.65 0.37 o 2 5 1 20.37 19.37 0.57 o 3 5 1 49.39 47.36 1.04 o 4 5 1 2.64 2.95 0.53 o 5 5 1 0.04 -0.16 0.41 o -6 6 1 5.69 5.18 0.68 o -5 6 1 1.95 2.14 0.48 o -4 6 1 0.02 1.24 0.35 o -3 6 1 615.64 620.45 7.95 o -2 6 1 141.91 132.57 2.02 o -1 6 1 144.20 136.05 2.05 o 0 6 1 166.51 164.28 3.77 o 1 6 1 2.84 2.73 0.26 o 2 6 1 1.44 1.85 0.25 o 3 6 1 3.04 4.48 0.39 o 4 6 1 0.03 0.17 0.47 o -6 7 1 1.37 1.99 0.59 o -5 7 1 115.79 118.36 2.71 o -4 7 1 51.14 51.79 1.49 o -3 7 1 93.29 90.45 1.67 o -2 7 1 0.60 0.17 0.23 o -1 7 1 39.73 35.12 0.82 o 0 7 1 159.58 152.82 2.32 o 1 7 1 176.84 182.16 3.39 o 2 7 1 2.87 3.39 0.48 o 3 7 1 2.51 1.22 0.37 o 4 7 1 1.23 0.29 0.44 o -5 8 1 0.33 0.50 0.70 o -4 8 1 12.93 13.39 0.78 o -3 8 1 98.02 99.50 2.26 o -2 8 1 317.94 326.39 4.52 o -1 8 1 16.04 16.24 0.58 o 0 8 1 12.15 11.90 0.67 o 1 8 1 11.27 10.05 0.69 o 2 8 1 6.79 6.53 0.82 o 3 8 1 4.87 5.01 0.63 o -5 9 1 10.97 9.03 0.78 o -4 9 1 1.20 2.63 0.52 o -3 9 1 0.32 0.56 0.40 o -2 9 1 76.99 72.12 1.46 o -1 9 1 10.13 11.79 0.56 o 0 9 1 23.75 23.86 1.01 o 1 9 1 0.00 0.00 0.47 o 2 9 1 5.93 8.05 0.74 o -4 10 1 21.67 23.30 1.11 o -3 10 1 24.09 23.40 1.07 o -2 10 1 16.54 17.42 0.75 o -1 10 1 22.90 23.15 1.47 o 0 10 1 5.02 4.92 0.65 o 1 10 1 1.04 0.97 0.57 o -2 11 1 0.36 0.76 0.78 o -1 11 1 1.70 3.17 0.87 o 0 11 1 7.84 6.65 0.76 o 0 -12 2 27.72 32.77 1.75 o 1 -12 2 1.09 0.19 0.79 o 2 -12 2 3.49 4.17 0.62 o -2 -11 2 1.30 0.75 0.60 o -1 -11 2 0.31 0.43 0.56 o 0 -11 2 0.68 1.14 0.54 o 1 -11 2 30.16 35.77 1.84 o 2 -11 2 44.25 42.35 1.41 o 3 -11 2 18.72 24.50 1.12 o 4 -11 2 9.96 12.68 0.88 o -3 -10 2 0.57 -0.26 0.56 o -2 -10 2 0.29 1.66 0.92 o -1 -10 2 21.85 19.36 0.92 o 0 -10 2 2.86 1.56 0.46 o 1 -10 2 11.72 11.56 0.62 o 2 -10 2 96.15 82.83 2.02 o 3 -10 2 35.72 33.87 1.53 o 4 -10 2 31.56 28.49 1.21 o -3 -9 2 0.96 0.23 0.53 o -2 -9 2 19.11 17.74 0.67 o -1 -9 2 28.55 27.21 0.97 o 0 -9 2 0.77 1.06 0.25 o 1 -9 2 389.19 389.50 5.23 o 2 -9 2 595.59 635.63 10.31 o 3 -9 2 1.71 0.92 0.59 o 4 -9 2 28.02 24.98 1.51 o 5 -9 2 5.40 4.40 0.68 o -4 -8 2 0.97 0.30 0.37 o -3 -8 2 7.92 6.07 0.45 o -2 -8 2 74.16 70.90 1.36 o -1 -8 2 31.32 36.03 0.83 o 0 -8 2 10.07 11.69 0.50 o 1 -8 2 8.71 11.61 0.47 o 2 -8 2 23.35 25.01 0.87 o 3 -8 2 4.72 4.34 0.45 o 4 -8 2 63.52 65.88 1.78 o 5 -8 2 14.22 15.63 2.71 o -5 -7 2 0.44 0.33 0.39 o -4 -7 2 5.23 2.91 0.41 o -3 -7 2 0.04 0.57 0.27 o -2 -7 2 1.02 1.74 0.25 o -1 -7 2 7.05 5.90 0.27 o 0 -7 2 48.33 44.12 0.74 o 1 -7 2 77.17 71.13 1.50 o 2 -7 2 35.08 37.26 0.66 o 3 -7 2 26.66 21.36 1.21 o 4 -7 2 0.02 -0.37 0.33 o 5 -7 2 8.08 6.25 0.64 o 6 -7 2 20.67 21.84 1.10 o -5 -6 2 0.01 0.11 0.43 o -4 -6 2 0.07 1.58 0.62 o -3 -6 2 80.15 86.93 1.52 o -2 -6 2 0.11 0.30 0.21 o -1 -6 2 383.18 403.75 4.46 o 0 -6 2 56.75 57.91 0.85 o 1 -6 2 164.00 174.36 2.07 o 2 -6 2 16.08 14.99 0.37 o 3 -6 2 90.13 94.03 1.78 o 4 -6 2 2.23 2.84 0.31 o 5 -6 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