#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:43:23 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181281 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/59/2235919.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_2235919_Fobs loop_ _publ_author_name 'Padayachy, Kamentheren' 'Fernandes, Manuel A.' 'Marques, Helder M.' 'de Sousa, Alvaro S.' _publ_section_title ; Bis(2-bromoethyl)ammonium bromide ; _journal_coeditor_code LR2074 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2570 _journal_page_last o2571 _journal_volume 68 _journal_year 2012 _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 117.450 _cell_angle_gamma 90.000 _cell_length_a 15.8861 _cell_length_b 7.4891 _cell_length_c 17.1018 _exptl_crystal_F_000 1168.00 _reflns_d_resolution_high 0.7828 _cod_data_source_file lr2074Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 8m_alv31_0c in P2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 710.64 _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 1 -9 0 1122.64 1569.28 391.97 o 2 -9 0 201.41 272.27 323.00 o 3 -9 0 1146.70 1574.36 393.93 o 4 -9 0 356.42 525.60 350.41 o 5 -9 0 27.80 -162.46 533.97 o 6 -9 0 138.11 15.53 559.65 o 0 -8 0 1425.04 1652.07 475.43 o 1 -8 0 2409.18 2623.40 349.75 o 2 -8 0 133.32 26.07 276.12 o 3 -8 0 1544.09 1639.07 327.48 o 4 -8 0 158.78 319.93 280.99 o 5 -8 0 1674.73 1742.02 344.73 o 6 -8 0 238.47 550.87 323.50 o 7 -8 0 2420.50 2850.59 399.45 o 8 -8 0 227.04 344.63 554.27 o 1 -7 0 1392.68 1545.09 280.31 o 2 -7 0 1512.06 1594.53 269.41 o 3 -7 0 1111.95 1126.43 266.36 o 4 -7 0 486.43 340.94 248.08 o 5 -7 0 842.47 1062.72 231.68 o 6 -7 0 1080.40 1154.75 289.58 o 7 -7 0 3782.00 4342.59 324.84 o 8 -7 0 261.30 427.73 238.86 o 9 -7 0 180.24 382.26 373.90 o 0 -6 0 3306.44 3158.41 379.27 o 1 -6 0 1641.38 1598.76 228.66 o 2 -6 0 1780.06 1883.09 206.41 o 3 -6 0 6386.77 6339.47 293.74 o 4 -6 0 2337.72 2505.77 225.69 o 5 -6 0 869.89 958.92 236.62 o 6 -6 0 757.01 809.86 189.62 o 7 -6 0 7790.51 8002.46 375.01 o 8 -6 0 2042.36 2102.83 249.68 o 9 -6 0 1846.68 1615.03 281.39 o 10 -6 0 395.23 440.19 379.27 o 11 -6 0 628.98 905.47 474.84 o 1 -5 0 766.42 607.63 142.67 o 2 -5 0 10536.18 9154.83 362.14 o 3 -5 0 1847.68 1961.19 181.69 o 4 -5 0 2430.25 2456.88 194.26 o 5 -5 0 3685.70 3453.89 223.52 o 6 -5 0 6350.96 6300.35 327.94 o 7 -5 0 6528.70 6647.31 290.82 o 8 -5 0 1582.38 1571.63 209.83 o 9 -5 0 738.34 960.18 229.13 o 10 -5 0 556.70 435.60 230.38 o 11 -5 0 2714.59 3043.13 556.66 o 12 -5 0 1035.89 1273.40 589.51 o 13 -5 0 3588.37 6622.02 880.99 o 14 -5 0 1388.10 1036.88 771.09 o 0 -4 0 50124.52 44404.44 591.08 o 1 -4 0 8483.33 8034.56 224.22 o 2 -4 0 6523.44 5830.82 215.21 o 3 -4 0 9281.79 8643.27 237.99 o 4 -4 0 10649.26 8563.38 1311.18 o 5 -4 0 1346.52 1509.02 155.54 o 6 -4 0 3981.47 3995.51 210.60 o 7 -4 0 11444.51 11773.63 379.24 o 8 -4 0 9387.67 9095.55 353.26 o 9 -4 0 5140.70 5176.10 607.43 o 10 -4 0 2689.15 2584.56 338.66 o 11 -4 0 1301.62 1426.90 604.45 o 12 -4 0 1580.36 1410.17 743.01 o 13 -4 0 4404.22 4857.07 1127.66 o 14 -4 0 701.98 -958.03 1108.55 o 15 -4 0 1299.20 -1573.23 1573.23 o 16 -4 0 1016.76 -1459.75 1459.75 o 1 -3 0 1755.32 2242.52 179.65 o 2 -3 0 24396.26 21102.88 452.71 o 3 -3 0 7476.57 5313.32 1912.23 o 4 -3 0 37774.16 36704.79 1143.19 o 5 -3 0 3944.57 3893.69 179.54 o 6 -3 0 19954.75 20688.22 515.61 o 7 -3 0 5277.29 5106.84 267.22 o 8 -3 0 3816.51 3997.34 264.03 o 9 -3 0 2009.31 1749.42 229.35 o 10 -3 0 1605.36 1661.84 646.55 o 11 -3 0 2030.09 2067.45 464.09 o 12 -3 0 2643.05 3027.60 886.36 o 13 -3 0 4000.05 6279.78 1219.05 o 14 -3 0 2461.89 5179.60 1177.83 o 15 -3 0 277.39 941.31 944.89 o 16 -3 0 797.30 1308.64 917.42 o 17 -3 0 746.61 1613.25 885.17 o 0 -2 0 505009.44 366286.06 24101.38 o 1 -2 0 14675.67 14229.49 230.78 o 2 -2 0 7816.63 6901.90 182.10 o 3 -2 0 3549.18 3569.04 194.06 o 4 -2 0 34924.84 37355.68 1631.66 o 5 -2 0 3692.38 3887.69 300.00 o 6 -2 0 4964.22 4261.87 1007.91 o 7 -2 0 7486.10 7757.70 1811.25 o 8 -2 0 10547.62 10862.70 1507.23 o 9 -2 0 3707.79 4754.02 331.18 o 10 -2 0 11944.81 13021.13 473.46 o 11 -2 0 1015.07 1686.01 272.41 o 12 -2 0 2156.36 2847.23 725.69 o 13 -2 0 3626.84 4214.99 817.08 o 14 -2 0 912.85 1406.59 697.02 o 15 -2 0 3854.01 5204.68 847.54 o 16 -2 0 791.49 120.05 663.58 o 17 -2 0 769.71 606.24 695.23 o 1 -1 0 508.32 365.28 193.35 o 2 -1 0 6693.88 7172.52 438.62 o 3 -1 0 4073.55 3862.53 821.01 o 4 -1 0 142074.78 118182.18 5280.24 o 5 -1 0 745.69 958.14 231.45 o 6 -1 0 30016.92 31998.65 2775.25 o 7 -1 0 1612.05 2232.92 332.39 o 8 -1 0 5519.90 6984.62 436.92 o 9 -1 0 1803.85 2579.44 343.55 o 10 -1 0 7998.00 10593.49 523.66 o 11 -1 0 1885.38 2015.93 351.98 o 12 -1 0 6528.03 6458.69 682.09 o 13 -1 0 1977.45 2594.58 643.87 o 14 -1 0 668.69 835.59 550.09 o 15 -1 0 483.14 826.04 563.23 o 16 -1 0 1517.80 1075.10 612.21 o 17 -1 0 278.40 75.85 559.05 o 1 0 0 81.47 -30.46 30.46 o 2 0 0 5785.09 9327.10 245.48 o 3 0 0 225.79 638.49 174.41 o 4 0 0 67029.19 128792.33 1266.83 o 5 0 0 1715.17 3618.31 421.08 o 6 0 0 1846.07 3158.41 391.22 o 7 0 0 4048.44 7129.71 581.75 o 8 0 0 4501.05 5972.78 567.41 o 9 0 0 521.34 552.48 422.28 o 10 0 0 19572.13 16824.13 835.59 o 11 0 0 785.00 490.37 481.41 o 12 0 0 2388.22 2539.63 561.44 o 13 0 0 2002.48 2493.64 545.32 o 14 0 0 1739.07 1754.80 616.99 o 15 0 0 4661.52 4542.90 773.48 o 16 0 0 16.44 105.12 572.79 o 17 0 0 463.53 31.66 594.89 o 18 0 0 516.33 609.22 707.18 o 5 1 0 661.78 206.66 79.44 o 6 1 0 29724.38 32906.45 690.45 o 7 1 0 1627.36 2117.35 323.72 o 8 1 0 5643.79 6463.75 476.63 o 9 1 0 1791.44 2006.26 414.51 o 10 1 0 8048.47 10832.84 699.41 o 11 1 0 1883.06 1944.74 513.66 o 12 1 0 6410.32 6889.61 714.94 o 13 1 0 2003.20 1241.14 556.66 o 14 1 0 657.85 741.82 563.83 o 17 1 0 272.71 671.94 658.20 o 7 2 0 7335.09 7971.28 476.63 o 8 2 0 10485.53 11022.77 560.25 o 9 2 0 3650.22 335.67 155.29 o 10 2 0 12183.21 11225.85 664.17 o 11 2 0 1053.78 1200.53 476.63 o 12 2 0 2133.13 2797.65 540.54 o 13 2 0 3641.85 4536.33 652.23 o 14 2 0 959.78 120.05 569.21 o 15 2 0 3848.15 3107.64 708.97 o 8 3 0 3960.78 4307.57 463.49 o 9 3 0 2007.60 1837.83 420.48 o 10 3 0 1655.82 1865.90 461.10 o 11 3 0 1984.74 1997.90 494.55 o 12 3 0 2584.18 960.42 366.73 o 13 3 0 4053.93 2853.20 529.79 o 14 3 0 2449.41 2782.12 634.31 o 15 3 0 298.19 -244.88 610.42 o 9 4 0 5124.58 4785.99 572.79 o 10 4 0 2684.33 1987.74 498.13 o 11 4 0 1387.92 1142.59 486.18 o 12 4 0 1582.56 1529.63 548.90 o 13 4 0 4404.28 4016.10 666.56 o 14 4 0 656.62 1033.89 646.26 o 15 4 0 1315.10 -209.64 292.67 o 16 4 0 1091.50 542.93 691.05 o 10 5 0 552.45 551.89 444.97 o 11 5 0 2668.21 2683.57 622.96 o 12 5 0 1053.60 1382.70 590.11 o 13 5 0 3561.89 2817.36 705.98 o 14 5 0 1357.35 1133.63 598.47 o 15 5 0 1012.07 266.39 679.70 o 10 6 0 355.73 493.95 545.32 o 11 6 0 679.85 979.54 599.67 o 12 6 0 734.92 764.52 629.53 o 13 6 0 2249.46 2077.93 740.63 o 14 6 0 830.17 503.51 712.55 o 10 7 0 330.43 -309.39 531.58 o 11 7 0 3678.26 3479.74 787.81 o 12 7 0 616.85 695.83 646.26 o -6 -9 1 318.41 182.17 556.66 o -5 -9 1 2079.84 1972.21 622.36 o -4 -9 1 80.69 -63.31 486.78 o -3 -9 1 1129.35 1058.28 376.84 o -2 -9 1 713.16 647.73 360.37 o -1 -9 1 1990.04 1939.84 392.55 o 0 -9 1 17.06 -225.32 313.27 o 1 -9 1 1305.08 1480.21 377.03 o 2 -9 1 352.74 313.00 349.24 o 3 -9 1 4727.08 4299.33 469.34 o 4 -9 1 221.15 336.36 346.97 o 5 -9 1 241.44 243.79 371.66 o -9 -8 1 5061.99 5032.29 506.09 o -8 -8 1 59.93 137.34 355.58 o -7 -8 1 1652.29 1044.60 294.27 o -6 -8 1 194.39 91.53 305.51 o -5 -8 1 3873.77 4136.00 399.27 o -4 -8 1 308.66 69.59 279.18 o -3 -8 1 2351.55 2636.93 350.61 o -2 -8 1 131.32 354.44 281.67 o -1 -8 1 3287.22 3442.82 377.93 o 0 -8 1 13.36 -164.52 264.04 o 1 -8 1 6977.13 6496.30 460.25 o 2 -8 1 216.14 393.26 300.91 o 3 -8 1 1425.54 1912.72 338.97 o 4 -8 1 351.61 420.38 286.12 o 5 -8 1 1185.90 1125.49 344.08 o 6 -8 1 92.21 -129.37 301.91 o 7 -8 1 1256.41 1225.61 363.61 o 8 -8 1 722.94 937.73 465.28 o -9 -7 1 493.56 419.48 317.92 o -8 -7 1 734.89 1059.97 249.12 o -7 -7 1 6974.44 5151.95 872.17 o -6 -7 1 694.47 494.81 212.38 o -5 -7 1 8191.49 7363.89 355.17 o -4 -7 1 243.97 470.03 203.62 o -3 -7 1 8737.89 7690.74 351.89 o -2 -7 1 358.19 374.09 225.70 o -1 -7 1 2230.80 2231.65 297.99 o 0 -7 1 61.68 112.10 215.17 o 1 -7 1 6197.72 6011.36 455.72 o 2 -7 1 828.01 681.18 256.53 o 3 -7 1 7274.03 7065.21 412.81 o 4 -7 1 425.72 558.44 248.64 o 5 -7 1 2597.32 3158.48 353.88 o 6 -7 1 846.18 650.14 293.65 o 7 -7 1 3111.26 3285.93 389.05 o 8 -7 1 904.48 851.12 443.18 o 9 -7 1 655.49 706.58 468.86 o 10 -7 1 610.98 643.27 480.81 o -11 -6 1 1716.28 2278.02 465.28 o -10 -6 1 433.50 593.21 259.21 o -9 -6 1 9678.83 8712.50 363.18 o -8 -6 1 779.07 960.29 211.92 o -7 -6 1 1800.86 1897.60 223.13 o -6 -6 1 442.06 358.18 157.97 o -5 -6 1 2134.80 2093.05 217.41 o -4 -6 1 1067.82 1125.25 191.53 o -3 -6 1 1605.88 1720.74 211.59 o -2 -6 1 264.37 94.48 154.13 o -1 -6 1 1087.08 1207.11 188.51 o 0 -6 1 895.61 560.85 199.95 o 1 -6 1 21142.51 18550.61 800.05 o 2 -6 1 961.79 1127.33 228.01 o 3 -6 1 4222.11 3966.35 314.14 o 4 -6 1 450.02 414.15 207.59 o 5 -6 1 2900.12 2750.43 246.46 o 6 -6 1 1166.85 1253.14 212.51 o 7 -6 1 5339.98 5571.22 475.23 o 8 -6 1 944.93 1182.08 264.88 o 9 -6 1 2646.81 2966.68 502.31 o 10 -6 1 778.61 493.35 441.39 o 11 -6 1 404.34 416.30 481.41 o 12 -6 1 755.97 1310.43 592.50 o -13 -5 1 1679.56 1999.69 622.96 o -12 -5 1 841.14 1297.29 470.06 o -11 -5 1 1302.89 1725.00 397.49 o -10 -5 1 662.00 772.39 236.78 o -9 -5 1 294.25 397.23 186.63 o -8 -5 1 1681.46 1874.32 210.73 o -7 -5 1 8594.23 7740.30 294.76 o -6 -5 1 4399.68 3552.37 222.80 o -5 -5 1 14694.93 12826.60 324.34 o -4 -5 1 439.96 248.70 136.75 o -3 -5 1 25095.89 21720.04 617.32 o -2 -5 1 246.01 321.38 131.62 o -1 -5 1 498.48 547.23 139.29 o 0 -5 1 80.01 53.66 126.85 o 1 -5 1 12357.57 10885.44 338.30 o 2 -5 1 1706.61 1802.16 179.09 o 3 -5 1 4139.30 4253.58 249.80 o 4 -5 1 2993.25 2996.85 214.03 o 5 -5 1 11137.79 11393.20 492.28 o 6 -5 1 2501.23 2530.84 210.32 o 7 -5 1 6132.21 6134.66 592.80 o 8 -5 1 1754.52 1997.97 252.63 o 9 -5 1 1956.22 2083.52 268.22 o 10 -5 1 3340.92 3844.08 590.11 o 11 -5 1 2730.01 3052.69 650.44 o 12 -5 1 390.37 477.23 611.61 o 13 -5 1 300.76 89.59 743.61 o 14 -5 1 805.83 987.90 979.54 o -15 -4 1 728.12 375.69 1259.06 o -14 -4 1 2247.06 2565.91 1092.42 o -13 -4 1 431.96 354.19 700.01 o -12 -4 1 925.29 754.96 566.22 o -11 -4 1 1570.72 1997.56 283.89 o -10 -4 1 4092.26 3872.12 605.94 o -9 -4 1 6308.59 6482.09 695.53 o -8 -4 1 2224.12 2586.50 203.42 o -7 -4 1 3772.27 4069.12 220.85 o -6 -4 1 2710.68 2342.66 173.28 o -5 -4 1 2516.31 2261.58 208.37 o -4 -4 1 2111.56 1823.93 146.09 o -3 -4 1 2592.33 2539.96 160.19 o -2 -4 1 791.25 745.28 116.18 o -1 -4 1 9175.59 8025.13 222.91 o 0 -4 1 2175.40 2122.22 149.74 o 1 -4 1 24498.68 21492.11 619.16 o 2 -4 1 7062.92 6549.00 217.25 o 3 -4 1 4594.49 4219.13 321.27 o 4 -4 1 721.67 701.73 132.49 o 5 -4 1 1800.04 1703.46 162.38 o 6 -4 1 6681.32 6814.33 324.50 o 7 -4 1 7135.81 7529.05 418.39 o 8 -4 1 1652.02 1491.61 213.54 o 9 -4 1 7811.87 7625.20 1327.75 o 10 -4 1 3561.42 4160.04 658.20 o 11 -4 1 673.44 56.14 554.27 o 12 -4 1 563.18 119.46 754.36 o 13 -4 1 3026.05 1684.33 999.25 o 14 -4 1 744.17 -1051.21 1051.21 o 15 -4 1 459.01 -1342.08 1420.33 o -17 -3 1 362.34 878.00 846.94 o -16 -3 1 68.04 -145.14 841.57 o -15 -3 1 699.37 1597.72 1036.28 o -14 -3 1 1371.21 2945.18 1140.80 o -13 -3 1 1507.49 1299.08 957.44 o -12 -3 1 2072.50 2404.92 604.15 o -11 -3 1 2985.50 3084.45 431.53 o -10 -3 1 4815.22 4523.81 558.75 o -9 -3 1 1699.49 1691.27 234.69 o -8 -3 1 3697.82 3868.52 280.27 o -7 -3 1 8743.63 9814.73 402.29 o -6 -3 1 13037.52 12355.42 369.66 o -5 -3 1 10967.26 10252.41 237.17 o -4 -3 1 2317.36 2249.03 161.18 o -3 -3 1 19951.44 18477.61 349.23 o -2 -3 1 419.32 496.32 85.16 o -1 -3 1 2078.49 1822.02 115.94 o 0 -3 1 58.45 81.28 76.83 o 1 -3 1 6834.41 5665.88 151.44 o 2 -3 1 9588.90 8897.06 453.59 o 3 -3 1 7154.92 7098.65 244.53 o 4 -3 1 4565.34 5320.72 401.97 o 5 -3 1 16300.98 16571.33 860.55 o 6 -3 1 16855.50 16102.65 440.79 o 7 -3 1 6192.06 6109.48 263.91 o 8 -3 1 6104.38 5755.26 298.34 o 9 -3 1 3176.36 2764.96 455.42 o 10 -3 1 6228.11 5593.63 823.35 o 11 -3 1 2015.85 2109.59 744.21 o 12 -3 1 1147.68 1760.78 863.07 o 13 -3 1 953.31 2248.75 984.31 o 14 -3 1 2503.42 4036.41 1070.92 o 15 -3 1 562.58 474.24 882.78 o 16 -3 1 921.27 1824.09 927.57 o -18 -2 1 976.72 1114.52 731.67 o -17 -2 1 843.29 824.24 675.52 o -16 -2 1 3046.57 2620.26 714.34 o -15 -2 1 124.45 -20.90 610.42 o -14 -2 1 2791.30 3095.10 771.68 o -13 -2 1 2519.88 2341.33 693.44 o -12 -2 1 1514.21 2021.44 317.98 o -11 -2 1 438.52 853.99 277.91 o -10 -2 1 9800.08 9889.87 462.93 o -9 -2 1 1686.29 2114.85 275.68 o -8 -2 1 4180.13 4828.89 582.65 o -7 -2 1 4909.35 4790.52 1354.63 o -6 -2 1 12947.41 12679.62 1294.89 o -5 -2 1 5033.28 4875.62 235.52 o -4 -2 1 5138.57 4906.29 153.79 o -3 -2 1 4668.83 3670.39 938.55 o -2 -2 1 749.33 711.38 70.26 o -1 -2 1 17729.07 16172.48 352.08 o 0 -2 1 1570.21 1570.00 90.97 o 1 -2 1 7350.22 5461.25 1336.15 o 2 -2 1 19251.34 18756.93 745.89 o 3 -2 1 1770.63 1786.55 110.37 o 4 -2 1 1363.45 1395.83 128.46 o 5 -2 1 1936.08 1774.37 145.69 o 6 -2 1 10705.96 9755.13 2071.66 o 7 -2 1 3354.25 4147.80 260.41 o 8 -2 1 5359.43 5550.30 263.91 o 9 -2 1 6055.90 6673.67 295.77 o 10 -2 1 16023.98 18290.08 989.69 o 11 -2 1 556.27 515.45 562.04 o 12 -2 1 2553.97 3369.25 765.11 o 13 -2 1 854.28 1326.56 651.63 o 14 -2 1 3660.83 4524.38 841.57 o 15 -2 1 964.30 933.55 707.18 o 16 -2 1 1342.50 1085.85 741.22 o 17 -2 1 1042.36 1083.46 757.35 o -18 -1 1 304.69 98.55 615.79 o -17 -1 1 354.71 127.82 587.12 o -16 -1 1 229.04 218.60 581.15 o -15 -1 1 277.17 673.73 588.32 o -14 -1 1 1178.37 1153.94 589.51 o -13 -1 1 1864.46 2140.16 367.15 o -12 -1 1 3943.25 5057.40 653.72 o -11 -1 1 2239.92 2830.55 411.08 o -10 -1 1 9327.39 12019.63 585.86 o -9 -1 1 5765.09 7052.87 519.92 o -8 -1 1 6049.90 8440.22 1062.56 o -7 -1 1 3250.34 4951.02 901.29 o -6 -1 1 16234.06 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