#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/66/2226620.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_2226620_Fobs loop_ _publ_author_name 'Saeed, Aamer' 'Shaheen, Uzma' 'Fl\"orke, Ulrich' _publ_section_title ; 1-(4-Fluorophenyl)thiourea ; _journal_coeditor_code PB2028 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1558 _journal_volume 66 _journal_year 2010 _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 109.796 _cell_angle_gamma 90.000 _cell_length_a 9.1384 _cell_length_b 8.4338 _cell_length_c 10.5334 _exptl_crystal_F_000 352.00 _reflns_d_resolution_high 0.7600 _[local]_cod_data_source_file pb2028Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' C7 H7 F N2 S in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 167.25 _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 0.22 -0.21 0.21 o 2 0 0 1762.28 1947.24 64.28 o 3 0 0 236.31 240.93 6.51 o 4 0 0 117.47 119.09 2.67 o 5 0 0 73.16 52.61 2.24 o 6 0 0 177.80 187.46 4.16 o 7 0 0 585.06 566.04 10.56 o 8 0 0 36.53 35.46 2.17 o 9 0 0 28.40 26.85 1.83 o 10 0 0 104.74 115.31 3.70 o 11 0 0 15.50 10.70 1.81 o 1 1 0 225.24 233.18 2.69 o 2 1 0 25.68 22.37 0.53 o 3 1 0 768.50 815.93 10.73 o 4 1 0 63.34 73.50 1.63 o 5 1 0 441.10 444.52 6.41 o 6 1 0 37.21 34.58 1.02 o 7 1 0 123.76 124.29 2.34 o 8 1 0 831.43 813.20 10.52 o 9 1 0 56.31 51.47 1.56 o 10 1 0 1.46 1.76 0.66 o 11 1 0 7.84 10.94 1.15 o 0 2 0 29.66 27.78 0.77 o 1 2 0 5603.38 5569.26 114.72 o 2 2 0 4403.88 4550.38 51.89 o 3 2 0 133.20 118.28 1.78 o 4 2 0 434.36 393.98 5.49 o 5 2 0 422.13 417.52 5.48 o 6 2 0 24.56 26.01 0.88 o 7 2 0 118.72 107.67 2.13 o 8 2 0 72.22 73.85 1.79 o 9 2 0 58.46 52.45 2.05 o 10 2 0 9.12 10.13 1.03 o 11 2 0 30.53 37.88 1.97 o 1 3 0 644.93 682.32 9.92 o 2 3 0 41.13 36.99 1.06 o 3 3 0 470.35 444.12 5.54 o 4 3 0 84.69 63.21 1.39 o 5 3 0 49.66 57.52 1.24 o 6 3 0 333.55 340.01 4.74 o 7 3 0 579.45 564.96 7.48 o 8 3 0 151.61 139.79 3.48 o 9 3 0 135.93 125.87 3.40 o 10 3 0 63.11 66.02 2.49 o 0 4 0 866.87 802.85 13.52 o 1 4 0 38.68 28.72 0.74 o 2 4 0 774.47 786.68 10.39 o 3 4 0 1641.12 1725.73 25.03 o 4 4 0 174.74 174.34 2.92 o 5 4 0 1.23 1.11 0.76 o 6 4 0 0.01 0.24 0.54 o 7 4 0 197.49 170.19 3.87 o 8 4 0 47.33 41.06 1.79 o 9 4 0 32.81 35.10 1.72 o 10 4 0 4.05 2.33 0.78 o 1 5 0 33.12 31.17 0.75 o 2 5 0 437.97 426.76 6.05 o 3 5 0 71.25 63.70 1.44 o 4 5 0 0.05 -0.25 0.52 o 5 5 0 542.11 517.35 8.74 o 6 5 0 238.59 209.95 4.44 o 7 5 0 164.74 175.57 4.09 o 8 5 0 646.02 602.37 10.51 o 9 5 0 125.27 121.74 4.26 o 10 5 0 255.47 254.83 5.86 o 0 6 0 25.31 31.64 1.20 o 1 6 0 605.15 649.35 8.90 o 2 6 0 0.01 0.36 0.38 o 3 6 0 4.44 5.08 0.64 o 4 6 0 23.32 21.70 1.13 o 5 6 0 11.39 11.32 0.90 o 6 6 0 2.43 1.64 0.65 o 7 6 0 5.29 4.60 0.82 o 8 6 0 17.78 18.83 1.38 o 9 6 0 22.93 29.49 1.68 o 1 7 0 6.95 7.63 0.54 o 2 7 0 417.50 413.86 7.09 o 3 7 0 386.36 391.40 6.88 o 4 7 0 103.53 97.17 2.63 o 5 7 0 567.39 550.71 9.48 o 6 7 0 460.91 445.37 8.82 o 7 7 0 346.27 339.53 6.87 o 8 7 0 31.31 37.35 1.91 o 0 8 0 0.49 0.29 1.13 o 1 8 0 3.41 4.62 1.13 o 2 8 0 186.53 178.34 4.52 o 3 8 0 16.48 17.33 1.30 o 4 8 0 21.59 22.04 1.25 o 5 8 0 201.92 194.01 4.43 o 6 8 0 33.86 30.72 2.27 o 7 8 0 3.04 2.97 0.85 o 1 9 0 2.46 4.11 0.97 o 2 9 0 5.73 7.91 0.99 o 3 9 0 10.36 11.95 1.15 o 4 9 0 111.95 106.44 3.63 o 5 9 0 328.64 326.57 6.57 o 6 9 0 43.44 48.52 2.21 o 0 10 0 217.91 211.45 10.05 o 1 10 0 122.85 128.82 5.18 o 2 10 0 20.85 24.56 2.15 o 3 10 0 144.68 142.40 5.60 o 4 10 0 73.40 73.30 3.02 o 1 11 0 12.55 15.35 1.77 o -11 1 1 83.34 89.68 3.05 o -10 1 1 183.56 175.01 3.38 o -9 1 1 355.36 335.82 5.19 o -8 1 1 258.11 249.11 3.99 o -7 1 1 397.28 391.33 5.49 o -6 1 1 1366.80 1378.98 18.62 o -5 1 1 2257.70 2346.34 27.28 o -4 1 1 1214.41 1231.14 14.51 o -3 1 1 1087.78 1093.33 12.81 o -2 1 1 69.02 56.20 0.93 o -1 1 1 851.41 809.79 10.28 o 0 1 1 718.36 711.99 8.42 o 1 1 1 2139.47 2196.09 23.25 o 2 1 1 282.57 278.54 5.71 o 3 1 1 541.51 589.91 11.52 o 4 1 1 464.41 480.48 6.52 o 5 1 1 385.50 363.97 5.47 o 6 1 1 685.93 700.48 9.86 o 7 1 1 1066.30 1081.85 14.85 o 8 1 1 16.24 15.62 0.99 o 9 1 1 402.48 393.12 6.61 o 10 1 1 60.18 63.82 2.41 o -11 2 1 68.01 75.93 3.73 o -10 2 1 0.02 0.37 0.67 o -9 2 1 8.10 8.59 0.84 o -8 2 1 132.37 118.63 2.68 o -7 2 1 65.84 67.00 1.78 o -6 2 1 33.65 31.24 1.09 o -5 2 1 3.60 2.40 0.36 o -4 2 1 286.42 278.26 3.74 o -3 2 1 1.40 2.96 0.51 o -2 2 1 261.00 261.57 3.68 o -1 2 1 2046.91 2186.02 30.85 o 0 2 1 171.15 190.13 2.63 o 1 2 1 2861.58 2971.65 41.84 o 2 2 1 233.26 240.01 3.47 o 3 2 1 1158.76 1266.64 20.12 o 4 2 1 53.65 71.57 1.58 o 5 2 1 106.67 98.17 1.78 o 6 2 1 33.02 24.64 0.88 o 7 2 1 31.68 27.29 1.15 o 8 2 1 37.23 34.04 1.39 o 9 2 1 48.28 42.36 1.87 o 10 2 1 7.16 8.22 1.03 o -11 3 1 18.05 22.90 2.28 o -10 3 1 5.97 5.59 1.18 o -9 3 1 313.78 303.77 6.12 o -8 3 1 508.61 500.86 7.61 o -7 3 1 1058.55 1036.30 12.81 o -6 3 1 637.73 649.81 8.28 o -5 3 1 49.49 72.15 1.44 o -4 3 1 1172.97 1216.16 14.43 o -3 3 1 331.22 408.33 5.73 o -2 3 1 893.47 881.42 11.51 o -1 3 1 2147.91 2219.23 25.49 o 0 3 1 8.82 9.55 0.52 o 1 3 1 4.73 4.59 0.29 o 2 3 1 481.04 487.34 7.54 o 3 3 1 204.23 184.50 2.56 o 4 3 1 1.53 4.64 1.00 o 5 3 1 89.97 81.47 1.70 o 6 3 1 19.06 20.65 0.78 o 7 3 1 94.53 76.94 2.31 o 8 3 1 695.52 684.69 11.45 o 9 3 1 229.91 226.35 5.06 o 10 3 1 84.80 84.15 2.86 o -10 4 1 6.73 6.03 1.22 o -9 4 1 1.68 3.74 0.88 o -8 4 1 114.18 105.20 3.18 o -7 4 1 114.98 100.50 2.73 o -6 4 1 2.82 5.39 0.68 o -5 4 1 0.09 -0.34 0.34 o -4 4 1 32.69 28.83 0.90 o -3 4 1 1218.96 1315.47 17.14 o -2 4 1 709.49 704.39 8.52 o -1 4 1 2174.77 2295.31 26.45 o 0 4 1 101.04 74.69 1.26 o 1 4 1 817.71 771.25 10.14 o 2 4 1 482.80 490.03 7.73 o 3 4 1 760.86 729.31 11.21 o 4 4 1 1418.06 1514.12 25.64 o 5 4 1 1.45 1.53 0.66 o 6 4 1 85.18 71.08 2.17 o 7 4 1 0.05 -0.17 0.54 o 8 4 1 0.58 -0.48 0.57 o 9 4 1 4.97 3.40 0.80 o 10 4 1 43.08 43.78 2.07 o -10 5 1 0.01 0.28 0.76 o -9 5 1 4.18 5.25 0.83 o -8 5 1 292.27 289.22 5.91 o -7 5 1 170.35 152.17 3.67 o -6 5 1 104.69 113.65 2.92 o -5 5 1 144.94 144.27 3.51 o -4 5 1 0.39 2.42 0.58 o -3 5 1 112.16 102.49 2.01 o -2 5 1 0.90 1.06 0.42 o -1 5 1 8.36 8.39 0.43 o 0 5 1 715.70 775.15 9.37 o 1 5 1 268.81 301.73 4.97 o 2 5 1 94.51 83.63 1.65 o 3 5 1 150.36 143.44 3.05 o 4 5 1 111.83 106.66 2.61 o 5 5 1 19.95 22.36 1.21 o 6 5 1 118.62 113.78 3.00 o 7 5 1 40.46 44.30 1.81 o 8 5 1 141.31 126.16 3.45 o 9 5 1 83.22 91.17 3.02 o -9 6 1 28.77 29.91 1.73 o -8 6 1 36.47 31.27 1.66 o -7 6 1 35.51 27.54 1.48 o -6 6 1 196.28 182.66 4.12 o -5 6 1 30.70 30.29 1.63 o -4 6 1 141.10 144.42 3.90 o -3 6 1 407.73 420.04 6.18 o -2 6 1 89.53 92.65 1.91 o -1 6 1 764.15 731.41 9.01 o 0 6 1 1620.54 1710.43 20.07 o 1 6 1 1804.09 1865.98 23.97 o 2 6 1 552.45 535.75 8.70 o 3 6 1 181.47 181.36 3.77 o 4 6 1 287.70 285.42 5.41 o 5 6 1 155.39 150.85 4.59 o 6 6 1 25.98 25.39 1.40 o 7 6 1 46.59 38.35 1.77 o 8 6 1 97.41 101.07 3.12 o 9 6 1 0.60 -0.25 0.64 o -9 7 1 2.94 3.16 0.90 o -8 7 1 45.89 51.82 2.23 o -7 7 1 10.78 10.21 1.04 o -6 7 1 50.09 54.03 2.42 o -5 7 1 5.86 5.53 0.99 o -4 7 1 5.73 6.08 0.83 o -3 7 1 35.13 33.31 1.62 o -2 7 1 81.77 86.90 1.92 o -1 7 1 102.49 105.63 2.48 o 0 7 1 169.44 174.54 3.05 o 1 7 1 37.40 39.53 1.43 o 2 7 1 339.45 344.00 7.18 o 3 7 1 205.97 196.28 4.13 o 4 7 1 44.13 37.92 1.59 o 5 7 1 0.26 -0.10 0.52 o 6 7 1 40.15 40.94 2.51 o 7 7 1 1.34 1.08 0.82 o 8 7 1 9.72 9.37 1.07 o -8 8 1 0.01 -0.72 0.72 o -7 8 1 23.18 19.86 1.44 o -6 8 1 0.84 1.05 0.73 o -5 8 1 440.05 458.35 8.27 o -4 8 1 0.70 -0.14 0.53 o -3 8 1 25.22 22.65 1.20 o -2 8 1 266.80 264.97 5.97 o -1 8 1 563.56 549.71 13.57 o 0 8 1 1128.35 1156.10 20.45 o 1 8 1 786.50 766.62 14.23 o 2 8 1 968.28 972.08 15.18 o 3 8 1 79.87 85.56 2.50 o 4 8 1 63.78 62.12 2.42 o 5 8 1 44.01 42.61 2.82 o 6 8 1 351.13 364.71 8.34 o 7 8 1 25.18 22.53 1.54 o -6 9 1 189.46 199.70 5.46 o -5 9 1 0.05 1.17 0.66 o -4 9 1 148.91 148.06 4.32 o -3 9 1 56.53 56.12 3.14 o -2 9 1 269.04 258.70 7.85 o -1 9 1 5.84 3.67 1.42 o 0 9 1 4.24 2.65 0.87 o 1 9 1 3.25 3.10 0.91 o 2 9 1 7.08 7.24 0.97 o 3 9 1 8.70 8.47 1.26 o 4 9 1 13.88 15.08 1.96 o 5 9 1 11.30 10.52 1.14 o 6 9 1 38.72 41.16 2.27 o -5 10 1 42.90 46.67 5.46 o -4 10 1 39.70 40.81 2.98 o -3 10 1 198.01 210.84 9.59 o -2 10 1 127.57 124.76 5.09 o -1 10 1 195.71 221.97 7.36 o 0 10 1 116.96 117.01 4.84 o 1 10 1 75.64 79.15 3.86 o 2 10 1 261.48 284.97 8.80 o 3 10 1 121.17 126.45 4.07 o 4 10 1 54.69 57.31 2.95 o -1 11 1 19.22 20.04 2.01 o 0 11 1 1.67 2.15 2.16 o -11 0 2 96.59 98.34 3.52 o -10 0 2 52.79 53.86 2.37 o -9 0 2 0.03 0.49 0.67 o -8 0 2 1660.88 1676.48 28.60 o -7 0 2 799.81 819.40 14.62 o -6 0 2 42.56 41.24 1.55 o -5 0 2 374.79 415.76 9.93 o -4 0 2 11.38 5.53 0.79 o -3 0 2 275.03 267.01 4.87 o -2 0 2 0.42 1.06 0.35 o -1 0 2 1535.63 1620.88 26.36 o 0 0 2 735.73 784.88 37.35 o 1 0 2 27972.69 18535.90 1433.32 o 2 0 2 9299.78 10607.99 212.30 o 3 0 2 73.12 89.62 2.14 o 4 0 2 573.29 608.14 16.18 o 5 0 2 38.07 35.14 1.76 o 6 0 2 1.51 1.24 0.59 o 7 0 2 167.62 158.01 3.97 o 8 0 2 334.82 334.60 7.15 o 9 0 2 23.02 27.15 1.94 o 10 0 2 8.31 10.93 4.52 o -11 1 2 39.45 36.59 1.47 o -10 1 2 3.38 3.16 0.61 o -9 1 2 39.78 35.75 1.29 o -8 1 2 204.00 188.42 3.25 o -7 1 2 800.40 770.81 9.81 o -6 1 2 39.51 43.86 1.16 o -5 1 2 255.45 305.87 4.20 o -4 1 2 1139.01 1243.06 14.68 o -3 1 2 654.92 631.20 7.61 o -2 1 2 88.25 82.45 1.26 o -1 1 2 1156.18 1178.45 14.99 o 0 1 2 2509.52 2931.48 65.95 o 1 1 2 1271.41 1373.32 26.14 o 2 1 2 168.60 163.33 3.89 o 3 1 2 18.43 20.58 0.64 o 4 1 2 145.63 178.53 2.96 o 5 1 2 3.90 3.44 0.41 o 6 1 2 50.48 50.37 1.29 o 7 1 2 102.18 104.48 2.51 o 8 1 2 12.87 13.15 0.81 o 9 1 2 77.13 72.84 2.21 o 10 1 2 17.63 22.27 1.51 o -11 2 2 17.56 18.35 1.42 o -10 2 2 146.90 152.68 3.40 o -9 2 2 8.39 7.95 0.69 o -8 2 2 39.24 37.60 1.23 o -7 2 2 112.73 111.67 2.16 o -6 2 2 4.84 4.08 0.47 o -5 2 2 1.28 0.34 0.33 o -4 2 2 8.88 11.93 0.80 o -3 2 2 344.54 318.00 4.85 o -2 2 2 1402.18 1406.13 20.07 o -1 2 2 8.02 7.52 0.45 o 0 2 2 15272.23 14524.94 243.41 o 1 2 2 41.83 42.94 1.01 o 2 2 2 928.90 974.25 11.94 o 3 2 2 3256.62 3504.85 42.62 o 4 2 2 96.27 80.76 1.82 o 5 2 2 287.76 266.98 4.01 o 6 2 2 136.65 126.43 2.29 o 7 2 2 64.50 62.67 1.80 o 8 2 2 16.56 13.26 1.10 o 9 2 2 0.92 1.06 0.89 o 10 2 2 13.18 13.69 1.25 o -11 3 2 2.71 2.52 0.84 o -10 3 2 11.82 11.73 1.23 o -9 3 2 16.43 19.08 1.33 o -8 3 2 589.90 565.42 7.65 o -7 3 2 413.68 396.87 6.14 o -6 3 2 164.14 148.18 2.52 o -5 3 2 1412.57 1422.25 18.68 o -4 3 2 0.33 -0.28 0.28 o -3 3 2 45.09 58.21 1.26 o -2 3 2 1579.68 1577.54 20.21 o -1 3 2 51.05 47.13 1.65 o 0 3 2 722.86 782.51 9.26 o 1 3 2 3.20 9.46 0.44 o 2 3 2 67.24 57.74 1.20 o 3 3 2 0.30 0.50 0.29 o 4 3 2 2.67 4.18 0.43 o 5 3 2 45.59 37.96 1.18 o 6 3 2 26.91 21.71 1.16 o 7 3 2 55.12 46.79 1.80 o 8 3 2 912.91 860.95 14.00 o 9 3 2 6.55 7.38 0.96 o 10 3 2 81.37 82.06 2.88 o -11 4 2 63.86 74.05 2.76 o -10 4 2 0.17 -0.20 0.70 o -9 4 2 8.35 8.68 1.19 o -8 4 2 9.41 7.07 0.87 o -7 4 2 10.18 9.98 1.12 o -6 4 2 284.82 269.19 4.86 o -5 4 2 80.63 91.32 1.75 o -4 4 2 38.43 33.82 1.00 o -3 4 2 0.02 0.03 0.30 o -2 4 2 1370.69 1472.05 21.23 o -1 4 2 2518.50 2766.04 31.79 o 0 4 2 165.83 206.87 3.07 o 1 4 2 394.41 389.25 6.28 o 2 4 2 470.96 446.22 7.17 o 3 4 2 461.15 445.56 7.30 o 4 4 2 187.94 178.04 3.68 o 5 4 2 625.60 627.87 10.24 o 6 4 2 0.40 -0.46 0.46 o 7 4 2 0.83 0.18 0.57 o 8 4 2 32.88 28.73 1.54 o 9 4 2 13.73 10.60 1.29 o -10 5 2 31.54 33.13 1.80 o -9 5 2 316.25 303.60 6.32 o -8 5 2 185.23 176.93 4.17 o -7 5 2 813.87 802.18 13.00 o -6 5 2 902.39 906.59 14.27 o -5 5 2 427.27 410.74 7.13 o -4 5 2 161.32 128.83 2.41 o -3 5 2 634.74 608.55 8.44 o -2 5 2 28.44 26.60 0.75 o -1 5 2 168.57 141.74 2.19 o 0 5 2 474.64 481.03 6.69 o 1 5 2 42.13 38.91 1.02 o 2 5 2 607.58 629.90 9.92 o 3 5 2 400.24 389.64 6.68 o 4 5 2 10.12 9.05 0.82 o 5 5 2 19.76 20.32 1.18 o 6 5 2 139.67 131.74 3.32 o 7 5 2 179.90 162.85 3.96 o 8 5 2 46.80 51.59 2.11 o 9 5 2 92.51 85.64 2.94 o -9 6 2 17.02 13.12 1.25 o -8 6 2 21.16 15.38 1.26 o -7 6 2 75.08 69.08 2.35 o -6 6 2 154.54 150.09 3.61 o -5 6 2 111.34 109.09 2.78 o -4 6 2 38.60 41.84 1.36 o -3 6 2 9.46 10.96 0.74 o -2 6 2 8.86 9.55 1.04 o -1 6 2 11.74 12.08 0.55 o 0 6 2 232.95 231.33 3.68 o 1 6 2 153.17 148.22 3.68 o 2 6 2 2.97 5.83 0.77 o 3 6 2 156.58 143.26 3.25 o 4 6 2 37.33 35.54 1.50 o 5 6 2 55.35 50.07 2.46 o 6 6 2 1.21 2.82 0.67 o 7 6 2 2.91 3.19 0.71 o 8 6 2 0.57 0.09 0.61 o -9 7 2 94.51 104.17 3.34 o -8 7 2 253.55 268.43 5.89 o -7 7 2 115.43 130.91 3.56 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