#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:53:51 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181201 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/80/2228023.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2228023_Fobs loop_ _publ_author_name '\N-(4-Bromophenyl)urea ; _journal_coeditor_code SU2219 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2879 _journal_volume 66 _journal_year 2010 _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 97.994 _cell_angle_gamma 90.000 _cell_length_a 4.6033 _cell_length_b 5.3915 _cell_length_c 15.9444 _exptl_crystal_F_000 212.00 _reflns_d_resolution_high 0.7708 _cod_data_source_file su2219Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ps336c, P21, 150 K' _shelx_refln_list_code 4 _shelx_f_calc_maximum 90.23 _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 0 -6 0 402.37 426.34 16.50 o 1 -6 0 235.16 248.55 8.01 o 2 -6 0 121.06 120.16 7.83 o 3 -6 0 32.07 32.46 3.17 o 1 -5 0 64.02 62.18 2.07 o 2 -5 0 150.13 170.67 7.66 o 3 -5 0 53.15 50.95 5.23 o 4 -5 0 22.40 26.84 5.45 o 0 -4 0 1165.42 1196.77 34.75 o 1 -4 0 901.60 945.97 24.77 o 2 -4 0 298.51 310.98 6.95 o 3 -4 0 93.85 99.01 4.02 o 4 -4 0 69.40 81.28 5.88 o 1 -3 0 121.81 125.10 3.06 o 2 -3 0 258.50 251.12 5.83 o 3 -3 0 697.46 735.49 19.27 o 4 -3 0 253.77 255.77 16.68 o 5 -3 0 64.71 61.52 6.16 o 0 -2 0 1522.40 1555.16 35.97 o 1 -2 0 346.50 321.21 10.18 o 2 -2 0 572.83 554.09 15.60 o 3 -2 0 347.54 359.82 8.01 o 4 -2 0 17.15 18.90 3.24 o 5 -2 0 20.50 18.22 3.87 o 1 -1 0 91.28 102.25 4.90 o 2 -1 0 1365.86 1448.89 36.01 o 3 -1 0 383.58 385.40 6.76 o 4 -1 0 396.16 419.77 17.19 o 5 -1 0 67.55 72.64 6.36 o 1 0 0 3231.85 3207.72 59.72 o 2 0 0 2182.41 2190.09 32.50 o 3 0 0 830.27 866.20 13.71 o 4 0 0 1.76 5.09 2.97 o 5 0 0 14.09 12.83 4.63 o 1 1 0 75.98 85.27 4.13 o 2 1 0 1192.17 1246.76 20.11 o 3 1 0 294.64 277.93 5.82 o 4 1 0 328.65 330.67 15.50 o 5 1 0 66.08 61.11 5.52 o 0 2 0 1649.39 1593.28 32.26 o 1 2 0 439.60 426.55 9.05 o 2 2 0 523.32 504.55 10.19 o 3 2 0 371.65 383.99 12.90 o 4 2 0 12.89 10.13 2.75 o 5 2 0 19.44 17.32 3.88 o 1 3 0 145.13 142.53 3.03 o 2 3 0 270.61 258.14 7.53 o 3 3 0 734.65 764.66 33.27 o 4 3 0 268.79 281.04 7.46 o 5 3 0 63.76 58.23 6.20 o 0 4 0 1169.38 1162.73 28.41 o 1 4 0 834.72 848.18 18.61 o 2 4 0 304.34 314.27 8.65 o 3 4 0 111.31 107.82 9.72 o 4 4 0 61.19 54.76 5.43 o 1 5 0 74.12 74.46 2.81 o 2 5 0 139.01 134.32 8.77 o 3 5 0 66.11 70.75 8.88 o 4 5 0 35.67 33.87 5.89 o 0 6 0 382.83 387.93 15.21 o 1 6 0 249.72 241.67 15.48 o 2 6 0 114.48 107.69 7.92 o 3 6 0 33.67 34.72 5.73 o -3 -6 1 2.62 4.58 2.39 o -2 -6 1 29.55 28.75 4.51 o -1 -6 1 63.81 71.15 4.00 o 0 -6 1 188.65 204.17 6.59 o 1 -6 1 304.87 315.38 9.42 o 2 -6 1 160.62 174.05 12.06 o -4 -5 1 144.25 146.53 10.48 o -3 -5 1 289.95 355.33 15.56 o -2 -5 1 255.29 273.12 12.33 o -1 -5 1 463.81 474.18 9.92 o 0 -5 1 191.04 195.07 5.65 o 1 -5 1 40.95 40.43 1.75 o 2 -5 1 4.14 3.28 2.97 o 3 -5 1 102.68 112.79 7.21 o 4 -5 1 50.27 50.76 5.50 o -4 -4 1 3.74 4.92 4.81 o -3 -4 1 57.27 54.50 2.59 o -2 -4 1 141.05 143.18 3.87 o -1 -4 1 384.65 385.93 7.17 o 0 -4 1 548.71 568.08 9.89 o 1 -4 1 861.81 886.07 15.55 o 2 -4 1 485.15 512.82 10.15 o 3 -4 1 73.57 76.21 4.45 o 4 -4 1 41.05 43.80 5.91 o -5 -3 1 68.21 62.05 6.19 o -4 -3 1 100.81 104.69 17.44 o -3 -3 1 256.63 262.69 5.43 o -2 -3 1 744.48 794.86 17.94 o -1 -3 1 343.57 349.57 7.38 o 0 -3 1 145.40 142.49 3.00 o 1 -3 1 4.47 7.99 1.19 o 2 -3 1 32.83 35.13 1.14 o 3 -3 1 24.29 23.79 1.33 o 4 -3 1 222.26 244.01 11.65 o 5 -3 1 38.77 39.59 5.20 o -5 -2 1 26.78 37.20 5.68 o -4 -2 1 21.49 31.50 4.71 o -3 -2 1 15.25 17.62 1.25 o -2 -2 1 1084.10 1146.25 22.47 o -1 -2 1 1878.98 1913.34 49.40 o 0 -2 1 2949.97 3037.19 63.76 o 1 -2 1 2873.21 3026.97 76.45 o 2 -2 1 1089.23 1053.44 30.35 o 3 -2 1 555.86 576.03 9.76 o 4 -2 1 359.33 378.02 15.79 o 5 -2 1 56.00 43.01 6.03 o -5 -1 1 204.40 215.56 11.93 o -4 -1 1 491.82 544.66 22.07 o -3 -1 1 777.52 814.64 15.60 o -2 -1 1 2161.94 2219.06 32.15 o -1 -1 1 3810.45 3776.25 108.01 o 0 -1 1 65.00 72.51 1.98 o 1 -1 1 1347.71 1350.73 39.17 o 2 -1 1 376.62 414.02 13.68 o 3 -1 1 239.87 252.39 4.58 o 4 -1 1 124.38 118.81 6.39 o 5 -1 1 102.35 101.49 6.57 o -5 0 1 24.73 16.71 3.70 o -4 0 1 0.14 5.62 3.72 o -3 0 1 96.01 112.20 2.67 o -2 0 1 938.99 982.00 14.87 o -1 0 1 13.30 21.14 0.71 o 1 0 1 8142.22 7147.35 155.57 o 2 0 1 1015.34 953.48 31.18 o 3 0 1 661.44 658.60 10.86 o 4 0 1 101.77 97.37 6.70 o 5 0 1 4.86 -0.41 3.50 o -5 1 1 236.78 229.67 12.51 o -4 1 1 563.05 581.31 22.15 o -3 1 1 842.55 865.18 12.79 o -2 1 1 2281.50 2307.45 31.15 o -1 1 1 3380.15 3249.63 60.97 o 0 1 1 33.29 38.45 1.42 o 1 1 1 1333.68 1297.06 37.31 o 2 1 1 402.40 432.18 10.80 o 3 1 1 251.49 259.00 5.22 o 4 1 1 151.88 148.48 7.30 o 5 1 1 108.53 104.74 7.22 o -5 2 1 19.52 16.77 3.93 o -4 2 1 24.85 24.28 3.15 o -3 2 1 20.21 20.34 1.22 o -2 2 1 1079.08 1103.59 30.30 o -1 2 1 1738.08 1740.48 34.17 o 0 2 1 2797.17 2861.26 46.35 o 1 2 1 2744.18 2809.92 66.06 o 2 2 1 1119.97 1104.72 16.72 o 3 2 1 529.62 533.72 9.71 o 4 2 1 362.31 352.07 16.49 o 5 2 1 53.29 47.49 5.32 o -5 3 1 71.18 66.31 7.37 o -4 3 1 62.10 73.45 3.25 o -3 3 1 195.06 202.66 10.23 o -2 3 1 798.69 828.73 13.11 o -1 3 1 298.64 303.42 5.02 o 0 3 1 154.60 149.97 2.37 o 1 3 1 6.83 11.10 0.75 o 2 3 1 43.23 48.36 2.35 o 3 3 1 15.67 19.92 4.67 o 4 3 1 197.10 161.40 9.47 o 5 3 1 46.12 40.35 5.41 o -4 4 1 2.03 3.96 1.93 o -3 4 1 49.53 49.21 2.59 o -2 4 1 138.84 134.30 3.24 o -1 4 1 463.27 465.85 9.48 o 0 4 1 592.27 617.35 10.97 o 1 4 1 976.18 989.63 19.95 o 2 4 1 481.48 481.87 12.14 o 3 4 1 80.05 80.42 9.63 o 4 4 1 57.35 60.51 4.42 o -4 5 1 138.85 128.88 11.04 o -3 5 1 308.46 328.82 10.89 o -2 5 1 272.11 272.18 13.06 o -1 5 1 460.90 455.70 12.61 o 0 5 1 216.02 215.51 4.63 o 1 5 1 44.98 43.12 2.68 o 2 5 1 1.71 1.77 1.22 o 3 5 1 97.28 87.50 17.09 o 4 5 1 44.60 29.52 6.08 o -3 6 1 4.82 3.96 5.17 o -2 6 1 28.49 24.43 2.86 o -1 6 1 72.96 78.18 8.35 o 0 6 1 142.85 142.74 5.50 o 1 6 1 275.36 256.23 11.61 o 2 6 1 165.92 154.30 10.49 o -3 -6 2 12.86 13.50 2.81 o -2 -6 2 2.95 1.83 2.60 o -1 -6 2 48.07 42.61 2.83 o 0 -6 2 49.76 52.07 5.07 o 1 -6 2 71.93 71.11 3.50 o 2 -6 2 113.94 138.40 11.15 o -4 -5 2 10.47 16.33 5.71 o -3 -5 2 138.82 165.32 8.39 o -2 -5 2 235.09 261.44 12.37 o -1 -5 2 339.40 340.61 6.82 o 0 -5 2 382.00 391.16 7.56 o 1 -5 2 60.70 60.25 2.08 o 2 -5 2 38.23 40.01 3.20 o 3 -5 2 5.11 1.76 3.62 o 4 -5 2 39.50 42.15 4.67 o -4 -4 2 46.67 59.86 5.67 o -3 -4 2 87.64 88.99 7.63 o -2 -4 2 77.31 74.60 3.46 o -1 -4 2 270.71 285.76 5.52 o 0 -4 2 331.10 322.57 5.89 o 1 -4 2 673.28 693.83 23.76 o 2 -4 2 779.84 789.45 12.05 o 3 -4 2 417.18 407.99 47.07 o 4 -4 2 107.87 128.43 8.45 o -5 -3 2 24.22 25.34 5.83 o -4 -3 2 386.50 393.96 29.20 o -3 -3 2 624.99 656.51 17.93 o -2 -3 2 555.57 557.05 9.13 o -1 -3 2 1912.75 1949.93 31.76 o 0 -3 2 801.68 788.80 12.04 o 1 -3 2 484.81 509.19 10.61 o 2 -3 2 68.39 70.01 2.04 o 3 -3 2 37.44 34.60 1.96 o 4 -3 2 6.05 9.96 2.94 o 5 -3 2 33.74 33.56 5.01 o -5 -2 2 68.81 68.83 6.19 o -4 -2 2 50.57 54.89 5.47 o -3 -2 2 31.80 34.41 2.37 o -2 -2 2 195.51 206.41 6.58 o -1 -2 2 422.55 447.95 8.82 o 0 -2 2 1235.81 1203.97 19.94 o 1 -2 2 1559.72 1579.40 26.02 o 2 -2 2 949.72 989.12 22.75 o 3 -2 2 606.56 633.11 12.07 o 4 -2 2 38.63 43.89 4.23 o 5 -2 2 115.60 116.64 8.63 o -5 -1 2 77.70 81.64 6.26 o -4 -1 2 294.47 339.94 14.00 o -3 -1 2 907.34 937.51 30.86 o -2 -1 2 888.70 860.72 13.23 o -1 -1 2 6653.94 6621.71 158.33 o 0 -1 2 3464.14 3393.53 84.83 o 1 -1 2 516.88 511.19 18.97 o 2 -1 2 467.68 512.10 9.27 o 3 -1 2 22.47 23.80 1.87 o 4 -1 2 48.63 56.91 4.32 o 5 -1 2 38.79 32.56 4.48 o -5 0 2 75.92 72.87 5.57 o -4 0 2 174.67 172.76 8.40 o -3 0 2 183.75 199.88 4.00 o -2 0 2 236.85 273.25 4.37 o -1 0 2 455.14 453.47 5.61 o 0 0 2 180.62 191.75 9.59 o 1 0 2 1460.68 1407.76 33.20 o 2 0 2 1705.82 1687.01 58.77 o 3 0 2 1276.40 1284.71 22.65 o 4 0 2 387.12 375.70 15.49 o 5 0 2 106.34 104.33 7.07 o -5 1 2 50.62 51.33 6.39 o -4 1 2 308.20 346.60 16.12 o -3 1 2 862.11 856.53 11.73 o -2 1 2 961.09 942.63 13.28 o -1 1 2 6791.57 6474.48 143.78 o 0 1 2 2845.89 2699.29 49.23 o 1 1 2 437.38 411.96 19.30 o 2 1 2 448.72 459.24 11.62 o 3 1 2 22.34 20.97 2.50 o 4 1 2 45.41 46.94 4.93 o 5 1 2 48.59 52.19 6.35 o -5 2 2 58.81 50.67 5.31 o -4 2 2 54.42 56.08 2.71 o -3 2 2 36.04 31.20 1.21 o -2 2 2 202.90 207.00 3.74 o -1 2 2 405.03 413.47 5.82 o 0 2 2 1424.85 1418.71 23.13 o 1 2 2 1505.68 1528.20 41.29 o 2 2 2 864.84 878.33 24.33 o 3 2 2 702.40 712.66 20.77 o 4 2 2 52.23 51.23 4.77 o 5 2 2 126.16 112.51 9.47 o -5 3 2 23.61 14.81 5.74 o -4 3 2 426.87 432.87 13.03 o -3 3 2 600.48 618.48 21.04 o -2 3 2 561.81 552.68 10.22 o -1 3 2 2030.73 2011.97 35.74 o 0 3 2 876.73 870.83 14.85 o 1 3 2 556.66 577.85 17.95 o 2 3 2 84.36 79.82 1.95 o 3 3 2 38.53 37.47 2.00 o 4 3 2 7.19 0.33 4.23 o 5 3 2 27.92 17.99 4.18 o -4 4 2 54.48 53.41 3.15 o -3 4 2 71.99 66.19 6.61 o -2 4 2 73.81 69.97 3.19 o -1 4 2 233.76 238.16 4.52 o 0 4 2 331.24 317.05 5.36 o 1 4 2 629.99 639.86 14.31 o 2 4 2 810.75 823.61 36.28 o 3 4 2 372.76 372.03 23.70 o 4 4 2 83.76 80.72 4.81 o -4 5 2 5.76 4.71 3.73 o -3 5 2 122.60 128.44 7.10 o -2 5 2 226.09 223.72 12.81 o -1 5 2 290.71 278.72 5.16 o 0 5 2 369.98 369.65 7.67 o 1 5 2 44.42 45.41 1.52 o 2 5 2 45.97 43.91 2.45 o 3 5 2 5.65 3.96 2.47 o 4 5 2 36.75 37.85 4.92 o -3 6 2 11.28 3.55 5.44 o -2 6 2 2.06 -1.85 2.42 o -1 6 2 58.12 51.30 3.27 o 0 6 2 86.34 92.42 4.80 o 1 6 2 53.75 51.05 5.30 o 2 6 2 124.21 116.53 16.75 o -3 -6 3 17.75 21.50 2.92 o -2 -6 3 36.35 35.34 2.74 o -1 -6 3 7.12 6.77 1.97 o 0 -6 3 61.88 63.02 3.12 o 1 -6 3 17.53 16.37 2.63 o 2 -6 3 68.09 76.21 7.97 o -4 -5 3 21.99 26.49 4.38 o -3 -5 3 55.24 67.95 6.04 o -2 -5 3 183.56 199.78 6.25 o -1 -5 3 275.25 291.55 9.24 o 0 -5 3 740.87 748.69 13.42 o 1 -5 3 478.54 501.96 25.53 o 2 -5 3 123.55 129.79 6.83 o 3 -5 3 53.23 55.12 5.14 o -4 -4 3 67.04 79.13 6.87 o -3 -4 3 87.06 92.83 5.90 o -2 -4 3 258.23 255.10 6.15 o -1 -4 3 99.71 101.55 2.31 o 0 -4 3 57.68 61.08 1.67 o 1 -4 3 94.77 94.16 4.82 o 2 -4 3 281.91 281.89 6.34 o 3 -4 3 277.60 309.24 12.18 o 4 -4 3 88.22 101.49 7.65 o -5 -3 3 12.07 11.31 5.51 o -4 -3 3 13.41 8.78 4.34 o -3 -3 3 821.91 825.45 20.04 o -2 -3 3 1117.48 1151.32 22.34 o -1 -3 3 998.09 1016.19 15.24 o 0 -3 3 1800.25 1855.23 30.29 o 1 -3 3 433.66 424.97 7.12 o 2 -3 3 324.27 341.80 7.52 o 3 -3 3 44.19 44.86 3.00 o 4 -3 3 43.12 47.49 5.23 o 5 -3 3 9.31 12.83 4.06 o -5 -2 3 154.62 179.83 10.36 o -4 -2 3 406.24 416.80 38.89 o -3 -2 3 757.82 783.49 13.07 o -2 -2 3 805.66 814.98 22.11 o -1 -2 3 127.92 142.32 2.90 o 0 -2 3 23.63 24.78 1.02 o 1 -2 3 1012.58 1062.45 17.81 o 2 -2 3 635.62 655.50 15.40 o 3 -2 3 812.71 842.85 16.92 o 4 -2 3 462.63 476.98 20.65 o 5 -2 3 71.41 86.65 7.69 o -5 -1 3 6.75 16.28 5.21 o -4 -1 3 34.74 31.01 2.71 o -3 -1 3 569.94 614.66 15.63 o -2 -1 3 1203.45 1241.09 28.40 o -1 -1 3 2084.05 2099.47 27.68 o 0 -1 3 6385.54 6152.91 171.21 o 1 -1 3 2455.48 2344.73 54.15 o 2 -1 3 637.30 625.11 19.33 o 3 -1 3 196.05 186.72 4.75 o 4 -1 3 80.23 89.02 6.28 o 5 -1 3 43.40 42.49 4.86 o -5 0 3 54.48 68.61 6.62 o -4 0 3 65.58 91.30 6.36 o -3 0 3 135.45 126.38 2.72 o -2 0 3 36.65 33.63 0.91 o -1 0 3 16.11 15.89 0.42 o 0 0 3 12.81 14.44 1.47 o 1 0 3 1583.12 1415.60 32.05 o 2 0 3 476.24 445.43 18.95 o 3 0 3 373.95 347.66 6.95 o 4 0 3 145.79 158.03 7.70 o 5 0 3 16.09 16.99 5.32 o -5 1 3 7.50 6.37 4.70 o -4 1 3 29.15 39.18 4.08 o -3 1 3 629.14 654.43 9.24 o -2 1 3 1238.24 1231.06 16.69 o -1 1 3 2648.16 2647.25 39.19 o 0 1 3 6946.35 6565.44 205.02 o 1 1 3 2627.57 2446.54 55.88 o 2 1 3 752.39 727.19 24.13 o 3 1 3 212.26 199.98 6.06 o 4 1 3 89.45 94.25 5.56 o 5 1 3 39.66 33.56 5.94 o -5 2 3 163.24 154.38 9.93 o -4 2 3 368.52 363.63 9.14 o -3 2 3 784.67 777.26 15.32 o -2 2 3 739.75 728.40 18.72 o -1 2 3 112.77 121.51 1.96 o 0 2 3 10.70 11.15 0.58 o 1 2 3 1170.04 1222.94 25.19 o 2 2 3 586.86 579.15 22.39 o 3 2 3 721.37 674.00 23.17 o 4 2 3 476.46 472.63 19.11 o 5 2 3 52.28 36.96 5.26 o -5 3 3 11.99 12.45 4.14 o -4 3 3 8.67 13.54 3.97 o -3 3 3 801.87 778.60 31.33 o -2 3 3 1064.11 1047.29 23.20 o -1 3 3 889.62 877.22 22.14 o 0 3 3 1650.73 1679.02 27.94 o 1 3 3 434.01 415.87 9.66 o 2 3 3 304.51 308.33 6.19 o 3 3 3 44.38 46.63 3.10 o 4 3 3 38.68 36.63 5.24 o 5 3 3 10.02 12.31 4.16 o -4 4 3 75.65 79.42 7.85 o -3 4 3 134.00 133.01 7.97 o -2 4 3 226.13 216.02 6.43 o -1 4 3 113.64 113.02 2.59 o 0 4 3 44.08 46.43 1.27 o 1 4 3 76.48 75.91 3.25 o 2 4 3 282.13 276.03 9.93 o 3 4 3 313.75 309.27 15.11 o 4 4 3 114.21 103.92 8.14 o -4 5 3 25.35 29.96 3.37 o -3 5 3 48.50 46.33 3.68 o -2 5 3 221.36 221.86 7.72 o -1 5 3 267.16 266.58 5.04 o 0 5 3 716.59 711.89 12.99 o 1 5 3 480.19 489.66 12.57 o 2 5 3 87.06 84.31 9.12 o 3 5 3 61.91 54.46 8.92 o -3 6 3 19.87 20.20 5.87 o -2 6 3 29.05 21.82 4.60 o -1 6 3 8.82 9.14 1.91 o 0 6 3 66.87 61.35 4.75 o 1 6 3 28.23 25.66 2.93 o 2 6 3 60.64 57.30 5.97 o -2 -6 4 65.39 67.38 3.78 o -1 -6 4 72.76 76.70 8.77 o 0 -6 4 11.68 13.53 1.56 o 1 -6 4 36.72 34.25 2.71 o 2 -6 4 9.53 11.01 2.32 o -4 -5 4 2.83 2.79 3.74 o -3 -5 4 38.57 43.28 5.43 o -2 -5 4 182.23 183.58 7.13 o -1 -5 4 111.80 114.03 3.44 o 0 -5 4 140.95 139.47 3.70 o 1 -5 4 405.29 420.00 20.41 o 2 -5 4 205.88 224.10 7.18 o 3 -5 4 58.38 60.59 5.39 o -4 -4 4 388.32 414.60 18.71 o -3 -4 4 207.87 230.27 10.71 o -2 -4 4 337.13 333.89 11.57 o -1 -4 4 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