#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:04:45 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180955 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/35/2203512.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_2203512_Fobs loop_ _publ_author_name 'Lin, Qi' 'Zhang, You-Ming' 'Wei, Tai-Bao' 'Wang, Hai' _publ_section_title ; N,N'-Bis(4-bromophenyl)urea ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o696 _journal_page_last o698 _journal_volume 60 _journal_year 2004 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 95.418 _cell_angle_gamma 90.000 _cell_length_a 27.7011 _cell_length_b 4.5511 _cell_length_c 9.9526 _exptl_crystal_F_000 720.00 _reflns_d_resolution_high 0.8015 _cod_data_source_file wn6218Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 030716G in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 411.12 _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+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -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 4 0 0 1190.38 1267.71 72.36 o 6 0 0 3076.96 3237.05 137.36 o 8 0 0 12405.28 12402.40 664.68 o 10 0 0 32805.80 34957.52 1711.28 o 12 0 0 24708.93 27266.72 1413.11 o 14 0 0 21128.18 22944.57 1237.56 o 16 0 0 1712.24 2099.14 96.01 o 18 0 0 221.54 228.37 45.01 o 20 0 0 9654.99 9919.56 379.55 o 22 0 0 20710.64 22072.05 821.70 o 24 0 0 10430.08 10894.11 420.10 o 26 0 0 59.85 164.20 60.85 o 28 0 0 967.69 1225.93 142.72 o 30 0 0 2127.38 2017.45 215.08 o 32 0 0 833.60 860.33 142.05 o 34 0 0 1888.64 2066.40 198.33 o 1 1 0 370.71 461.59 18.20 o 3 1 0 28926.39 28497.49 738.12 o 5 1 0 42056.29 41661.13 1317.65 o 7 1 0 36312.76 36378.77 1097.23 o 9 1 0 21906.16 22956.23 695.20 o 11 1 0 600.08 732.43 35.59 o 13 1 0 2249.84 2203.60 78.30 o 15 1 0 19088.69 19222.87 586.91 o 17 1 0 14109.82 14487.50 446.70 o 19 1 0 17136.49 18088.71 694.10 o 21 1 0 420.28 596.93 80.05 o 23 1 0 643.65 688.89 55.56 o 25 1 0 633.73 790.66 72.02 o 27 1 0 5006.36 4941.32 175.31 o 29 1 0 4474.81 4830.22 174.87 o 31 1 0 2163.18 2267.82 113.93 o 33 1 0 43.24 158.62 62.28 o 0 2 0 43565.82 54234.09 3328.08 o 2 2 0 9964.21 10236.01 271.52 o 4 2 0 4263.21 4413.08 122.05 o 6 2 0 207.86 273.24 26.50 o 8 2 0 2730.97 2687.04 80.39 o 10 2 0 20909.96 21643.28 658.84 o 12 2 0 24439.26 24710.32 751.61 o 14 2 0 1712.80 1701.42 68.75 o 16 2 0 799.94 847.74 48.31 o 18 2 0 813.93 786.17 51.07 o 20 2 0 3497.88 3316.70 120.81 o 22 2 0 4980.68 4894.73 225.39 o 24 2 0 5452.84 5448.42 356.53 o 26 2 0 477.05 575.62 72.82 o 28 2 0 77.38 58.74 54.40 o 30 2 0 554.68 489.75 79.45 o 32 2 0 1168.41 1021.77 76.68 o 1 3 0 9.79 -28.62 28.62 o 3 3 0 4574.80 4632.91 132.62 o 5 3 0 8451.66 8661.33 235.38 o 7 3 0 6013.97 5764.76 162.19 o 9 3 0 3592.03 3495.63 106.29 o 11 3 0 677.78 748.77 43.47 o 13 3 0 213.90 262.19 42.17 o 15 3 0 4206.34 4082.90 123.82 o 17 3 0 2528.76 2558.30 88.41 o 19 3 0 3013.96 3032.56 101.11 o 21 3 0 170.45 183.87 47.30 o 23 3 0 2.54 42.65 49.29 o 25 3 0 690.93 651.80 62.10 o 27 3 0 1780.54 1546.10 239.20 o 29 3 0 860.36 877.16 277.40 o 0 4 0 1128.39 1309.48 82.37 o 2 4 0 1409.71 1610.65 65.36 o 4 4 0 632.81 561.72 43.77 o 6 4 0 8.67 -15.72 37.75 o 8 4 0 478.90 514.63 46.18 o 10 4 0 1169.22 1233.35 61.04 o 12 4 0 5078.34 5184.50 155.29 o 14 4 0 45.07 36.12 42.92 o 16 4 0 139.47 61.18 45.26 o 18 4 0 313.27 368.39 51.03 o 20 4 0 229.52 270.09 60.87 o 22 4 0 420.89 509.94 68.27 o 24 4 0 453.94 606.36 144.06 o 1 5 0 3.41 81.61 68.15 o 3 5 0 684.60 786.70 82.03 o 5 5 0 74.61 110.27 69.23 o 7 5 0 938.60 784.32 83.05 o 9 5 0 46.37 137.49 69.90 o 11 5 0 10.15 69.68 128.65 o 13 5 0 156.91 58.96 131.33 o 15 5 0 623.66 361.82 146.07 o -33 1 1 61.88 163.20 62.55 o -31 1 1 191.92 263.00 59.51 o -29 1 1 8.74 -52.34 52.34 o -27 1 1 125.97 97.88 50.89 o -25 1 1 77.26 143.44 47.80 o -23 1 1 203.85 231.71 55.88 o -21 1 1 1157.62 1277.39 64.88 o -19 1 1 7.49 62.45 59.26 o -17 1 1 652.97 729.45 44.56 o -15 1 1 1754.93 2003.12 62.11 o -13 1 1 267.53 298.75 22.60 o -11 1 1 232.03 298.73 22.82 o -9 1 1 250.79 239.62 26.89 o -7 1 1 2112.85 2155.05 60.91 o -5 1 1 179.95 162.13 21.57 o -3 1 1 11725.20 11787.10 356.23 o -1 1 1 13436.71 14230.13 330.74 o 1 1 1 4604.36 4431.78 137.38 o 3 1 1 275.60 372.01 26.72 o 5 1 1 41.62 52.45 14.43 o 7 1 1 61.44 65.71 17.46 o 9 1 1 217.70 261.87 34.24 o 11 1 1 5945.91 6718.93 209.98 o 13 1 1 2150.34 2313.93 81.80 o 15 1 1 393.99 532.82 68.10 o 17 1 1 1138.17 1187.75 57.59 o 19 1 1 346.76 409.27 44.41 o 21 1 1 232.33 225.90 44.09 o 23 1 1 860.78 815.60 59.55 o 25 1 1 645.03 528.30 56.38 o 27 1 1 162.96 146.97 54.40 o 29 1 1 30.44 38.04 54.77 o 31 1 1 84.04 65.13 58.03 o 33 1 1 185.47 208.75 67.21 o -32 2 1 3.08 12.73 84.49 o -30 2 1 119.16 126.15 82.03 o -28 2 1 253.59 249.81 79.02 o -26 2 1 111.70 78.63 50.24 o -24 2 1 145.25 72.97 46.73 o -22 2 1 1220.15 1087.30 98.03 o -20 2 1 13.84 8.06 58.75 o -18 2 1 298.19 310.76 39.93 o -16 2 1 352.93 421.71 39.13 o -14 2 1 1626.55 1815.51 72.04 o -12 2 1 357.42 345.50 29.80 o -10 2 1 25.33 43.66 23.24 o -8 2 1 77.81 70.66 38.00 o -6 2 1 538.04 930.51 93.04 o -4 2 1 88.06 123.42 22.05 o -2 2 1 2448.66 2599.66 106.38 o 0 2 1 3041.16 3357.77 95.11 o 2 2 1 305.02 289.16 34.73 o 4 2 1 134.31 155.13 26.98 o 6 2 1 2.77 12.01 26.51 o 8 2 1 1625.48 1648.20 62.63 o 10 2 1 1670.86 1728.74 66.17 o 12 2 1 271.36 255.03 32.33 o 14 2 1 196.15 253.09 53.97 o 16 2 1 78.65 78.72 36.60 o 18 2 1 366.20 381.43 43.47 o 20 2 1 372.17 372.42 46.92 o 22 2 1 211.92 227.58 47.87 o 24 2 1 280.82 285.91 53.21 o 26 2 1 277.64 199.96 70.50 o 28 2 1 0.52 2.15 54.61 o 30 2 1 89.37 95.70 58.63 o -29 3 1 6.20 19.91 122.62 o -27 3 1 170.26 106.78 86.65 o -25 3 1 45.87 25.88 65.16 o -23 3 1 123.05 65.72 56.51 o -21 3 1 518.01 525.50 62.06 o -19 3 1 243.47 239.24 40.87 o -17 3 1 423.30 400.48 44.68 o -15 3 1 144.78 85.49 36.30 o -13 3 1 339.96 373.74 37.89 o -11 3 1 960.14 871.22 51.06 o -9 3 1 641.30 566.99 41.35 o -7 3 1 887.88 756.72 41.31 o -5 3 1 348.93 303.69 32.97 o -3 3 1 1601.62 1755.58 61.65 o -1 3 1 2035.45 2357.67 76.15 o 1 3 1 487.21 424.78 35.14 o 3 3 1 694.03 619.69 38.63 o 5 3 1 219.19 324.87 53.94 o 7 3 1 1644.62 1615.55 60.69 o 9 3 1 4.64 -0.10 31.86 o 11 3 1 34.55 23.30 33.60 o 13 3 1 1116.13 1117.24 53.08 o 15 3 1 119.46 153.39 38.58 o 17 3 1 1336.71 1368.32 69.32 o 19 3 1 296.55 370.71 49.08 o 21 3 1 4.20 48.63 47.03 o 23 3 1 374.99 409.60 56.09 o 25 3 1 31.49 -52.77 52.77 o 27 3 1 272.78 290.22 60.51 o -24 4 1 4.13 -79.88 85.83 o -22 4 1 206.93 236.78 85.59 o -20 4 1 32.24 -23.28 76.60 o -18 4 1 80.26 101.43 78.56 o -16 4 1 19.28 68.21 73.73 o -14 4 1 72.72 133.36 75.01 o -12 4 1 1931.16 1850.03 86.72 o -10 4 1 9.01 9.20 45.63 o -8 4 1 3.19 -37.75 43.50 o -6 4 1 509.25 443.67 50.48 o -4 4 1 44.40 38.67 44.08 o -2 4 1 547.49 469.20 50.94 o 0 4 1 189.13 191.11 46.62 o 2 4 1 929.98 930.60 61.30 o 4 4 1 310.84 357.96 41.08 o 6 4 1 79.64 96.01 39.54 o 8 4 1 1020.36 1082.32 56.87 o 10 4 1 740.29 848.70 53.14 o 12 4 1 123.63 121.06 68.12 o 14 4 1 2.41 13.50 43.01 o 16 4 1 217.81 210.55 46.53 o 18 4 1 376.24 500.27 68.28 o 20 4 1 11.60 43.63 48.67 o 22 4 1 443.79 395.19 60.94 o -15 5 1 128.68 -58.96 135.35 o -13 5 1 1.57 -127.31 127.31 o -11 5 1 396.46 365.84 134.01 o -9 5 1 78.96 190.29 124.63 o -7 5 1 49.57 2.68 115.25 o -5 5 1 101.29 121.71 67.40 o -3 5 1 8.59 -10.29 64.61 o -1 5 1 20.00 42.31 65.60 o 1 5 1 58.78 169.00 70.48 o 3 5 1 161.36 275.60 72.94 o 5 5 1 117.90 129.55 138.03 o 7 5 1 471.46 475.94 79.36 o 9 5 1 6.10 31.00 72.41 o 11 5 1 399.77 327.16 112.57 o 13 5 1 32.82 179.44 77.76 o 15 5 1 5.75 58.95 114.58 o -34 0 2 1535.97 1594.69 168.85 o -32 0 2 132.71 203.69 123.29 o -30 0 2 589.22 727.66 132.67 o -28 0 2 4749.06 5291.96 333.68 o -26 0 2 4022.66 4406.17 284.10 o -24 0 2 4282.77 4434.31 281.42 o -22 0 2 366.49 329.66 88.44 o -20 0 2 917.21 1149.62 68.22 o -18 0 2 11218.97 12896.45 489.67 o -16 0 2 10143.25 10207.03 389.28 o -14 0 2 12233.03 11842.51 448.96 o -12 0 2 17402.20 17386.10 1433.21 o -10 0 2 5852.02 5801.04 477.74 o -6 0 2 10107.81 9301.49 772.55 o -4 0 2 169021.81 129230.97 4845.04 o -2 0 2 7056.51 6234.20 402.02 o 0 0 2 1701.69 1477.50 58.75 o 2 0 2 1294.63 1460.23 46.91 o 4 0 2 4346.99 4531.61 138.44 o 6 0 2 46468.94 45687.44 1364.30 o 8 0 2 29584.68 29814.49 892.61 o 10 0 2 36134.09 36724.11 1099.06 o 12 0 2 3752.17 3857.77 152.93 o 14 0 2 2695.18 2936.65 122.58 o 16 0 2 16414.85 15940.16 595.01 o 18 0 2 27843.59 27801.51 1027.24 o 20 0 2 17298.84 17408.92 653.16 o 22 0 2 535.45 683.22 122.62 o 24 0 2 2926.08 3062.57 143.57 o 26 0 2 1150.95 1223.22 90.46 o 28 0 2 4149.70 4365.87 344.40 o 30 0 2 6434.15 6403.02 385.94 o 32 0 2 3072.81 3189.84 325.64 o -33 1 2 820.78 882.75 162.82 o -31 1 2 1878.20 1734.86 120.79 o -29 1 2 177.78 204.85 55.21 o -27 1 2 597.79 457.07 56.01 o -25 1 2 56.16 129.05 46.97 o -23 1 2 9455.50 10433.41 331.06 o -21 1 2 7518.32 8250.35 264.10 o -19 1 2 7674.48 7827.28 249.43 o -17 1 2 1024.90 1012.20 41.09 o -15 1 2 227.17 272.84 39.50 o -13 1 2 11554.65 11952.24 317.08 o -11 1 2 19681.91 20134.79 549.90 o -9 1 2 21869.38 21257.72 692.70 o -7 1 2 11517.20 10991.69 257.26 o -5 1 2 5991.30 5829.88 180.42 o -3 1 2 2815.44 3136.23 121.28 o -1 1 2 72661.20 72961.06 2175.16 o 1 1 2 61826.34 60375.91 1600.00 o 3 1 2 13695.09 13060.71 341.89 o 5 1 2 19628.12 19296.23 504.12 o 7 1 2 54.23 27.67 20.70 o 9 1 2 3397.22 3584.34 100.60 o 11 1 2 38204.76 39275.58 1019.66 o 13 1 2 14631.53 13486.26 356.83 o 15 1 2 17565.23 16458.73 434.48 o 17 1 2 2743.29 2722.52 85.82 o 19 1 2 39.75 26.36 34.51 o 21 1 2 4940.01 4825.89 141.83 o 23 1 2 12249.06 11632.98 368.06 o 25 1 2 5281.76 4932.15 209.44 o 27 1 2 3679.16 3791.33 213.58 o 29 1 2 167.51 201.16 59.16 o 31 1 2 482.16 426.59 64.14 o -32 2 2 38.78 -52.53 82.71 o -30 2 2 285.06 398.31 85.98 o -28 2 2 2508.48 2523.62 213.07 o -26 2 2 1434.72 1357.29 101.78 o -24 2 2 1133.26 926.24 133.34 o -22 2 2 1392.30 1329.03 192.30 o -20 2 2 807.50 870.96 66.67 o -18 2 2 2924.44 2980.13 107.58 o -16 2 2 8380.64 8226.86 200.21 o -14 2 2 8501.94 8421.43 203.94 o -12 2 2 3740.02 3625.56 93.60 o -10 2 2 100.71 112.23 19.67 o -8 2 2 4241.94 4295.00 119.59 o -6 2 2 9176.48 8752.83 266.35 o -4 2 2 25923.63 26499.77 617.11 o -2 2 2 5137.27 4814.92 132.38 o 0 2 2 8985.54 9276.68 280.08 o 2 2 2 352.90 334.58 23.99 o 4 2 2 6700.91 6855.41 184.70 o 6 2 2 18110.65 18015.27 547.72 o 8 2 2 27363.07 27791.93 841.99 o 10 2 2 2422.71 2142.47 78.78 o 12 2 2 627.87 667.47 46.77 o 14 2 2 414.85 386.08 37.61 o 16 2 2 5813.76 5680.08 186.02 o 18 2 2 9894.54 9644.55 305.97 o 20 2 2 7225.77 6899.49 226.02 o 22 2 2 1038.28 1010.59 64.21 o 24 2 2 259.74 252.20 53.05 o 26 2 2 1408.21 1195.79 86.65 o 28 2 2 2467.92 2274.80 103.85 o 30 2 2 3680.89 3558.00 251.45 o -29 3 2 345.00 305.65 88.29 o -27 3 2 8.50 -45.29 57.94 o -25 3 2 305.44 425.59 62.28 o -23 3 2 862.27 837.48 110.57 o -21 3 2 833.04 792.72 83.85 o -19 3 2 2028.06 1923.23 91.00 o -17 3 2 133.05 115.01 46.81 o -15 3 2 1602.94 1540.19 77.25 o -13 3 2 3258.10 3219.56 101.15 o -11 3 2 7443.68 7024.60 194.78 o -9 3 2 3471.58 3307.20 100.39 o -7 3 2 2653.38 2528.89 80.59 o -5 3 2 69.74 29.90 27.85 o -3 3 2 215.77 205.70 34.62 o -1 3 2 3163.06 3180.04 96.45 o 1 3 2 7944.97 8149.70 225.34 o 3 3 2 4925.23 4855.14 138.33 o 5 3 2 3046.26 3260.40 99.10 o 7 3 2 16.65 32.15 37.91 o 9 3 2 569.53 532.29 51.84 o 11 3 2 10836.90 10861.81 293.67 o 13 3 2 2350.55 2345.80 91.87 o 15 3 2 3303.46 3235.12 117.91 o 17 3 2 295.72 290.12 47.41 o 19 3 2 24.05 42.55 47.65 o 21 3 2 860.37 889.12 61.29 o 23 3 2 3320.22 3135.04 192.82 o 25 3 2 1455.67 1350.67 79.72 o 27 3 2 509.58 624.24 89.02 o -24 4 2 186.13 131.64 88.14 o -22 4 2 280.36 330.67 89.09 o -20 4 2 188.29 312.43 85.44 o -18 4 2 11.58 -77.66 77.66 o -16 4 2 3017.32 3064.63 160.60 o -14 4 2 259.00 255.61 80.28 o -12 4 2 160.41 186.56 77.27 o -10 4 2 67.20 82.59 67.87 o -8 4 2 224.04 247.04 69.64 o -6 4 2 1347.52 1345.38 80.22 o -4 4 2 1125.16 1027.33 62.42 o -2 4 2 1003.59 1158.10 102.90 o 0 4 2 919.91 987.85 62.11 o 2 4 2 14.18 32.58 47.71 o 4 4 2 1282.01 1442.67 85.77 o 6 4 2 1549.18 1734.08 83.78 o 8 4 2 3932.42 3928.98 142.81 o 10 4 2 187.46 141.85 53.94 o 12 4 2 499.88 469.29 71.32 o 14 4 2 206.47 254.76 58.74 o 16 4 2 504.32 591.23 66.45 o 18 4 2 1000.63 1085.34 78.19 o 20 4 2 672.72 644.02 91.15 o 22 4 2 454.38 390.43 62.72 o -15 5 2 7.65 47.06 85.59 o -13 5 2 1.53 -0.51 82.71 o -11 5 2 560.30 387.93 89.29 o -9 5 2 61.81 108.84 78.86 o -7 5 2 425.79 391.07 89.12 o -5 5 2 2.05 9.02 72.45 o -3 5 2 1.56 52.84 71.55 o -1 5 2 912.52 1038.63 101.85 o 1 5 2 7.94 109.86 70.39 o 3 5 2 730.79 895.36 131.13 o 5 5 2 5.35 138.17 57.46 o 7 5 2 27.32 55.48 58.30 o 9 5 2 102.72 144.30 60.23 o 11 5 2 713.82 818.36 73.81 o 13 5 2 561.71 528.74 91.46 o -33 1 3 10.34 95.63 82.98 o -31 1 3 3.39 42.67 123.96 o -29 1 3 42.74 78.31 70.77 o -27 1 3 14.50 18.28 66.40 o -25 1 3 245.74 313.45 71.69 o -23 1 3 1.13 -30.94 62.02 o -21 1 3 217.99 200.53 42.27 o -19 1 3 167.26 155.23 29.76 o -17 1 3 77.77 86.39 26.94 o -15 1 3 0.84 175.26 25.50 o -13 1 3 65.94 320.03 25.12 o -11 1 3 2405.18 2624.87 68.18 o -9 1 3 99.99 291.41 59.87 o -7 1 3 647.92 719.96 30.25 o -5 1 3 804.70 849.25 31.33 o -3 1 3 1069.79 1088.43 42.98 o -1 1 3 11.06 38.27 19.30 o 1 1 3 491.51 569.26 35.30 o 3 1 3 3116.49 3117.40 86.21 o 5 1 3 91.92 114.82 16.04 o 7 1 3 3092.17 3390.58 84.81 o 9 1 3 2513.96 3396.04 111.87 o 11 1 3 1291.74 1532.30 59.69 o 13 1 3 409.33 560.75 53.19 o 15 1 3 3.54 0.56 29.71 o 17 1 3 28.01 28.47 52.03 o 19 1 3 915.83 887.70 48.93 o 21 1 3 722.87 709.52 48.29 o 23 1 3 64.45 43.44 42.12 o 25 1 3 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