#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:36:18 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181260 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/38/2233834.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_2233834_Fobs loop_ _publ_author_name 'Zhong, Yan' 'Zhang, XiaoPing' 'Wu, Bin' _publ_section_title ; (E)-1-{4-[Bis(4-bromophenyl)methyl]piperazin-1-yl}-3-(4-methylphenyl)prop-2-en-1-one ; _journal_coeditor_code HB6616 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o605 _journal_volume 68 _journal_year 2012 _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 101.720 _cell_angle_gamma 90.000 _cell_length_a 10.0500 _cell_length_b 11.6220 _cell_length_c 21.2590 _exptl_crystal_F_000 1120.00 _reflns_d_resolution_high 0.8293 _cod_data_source_file hb6616Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' X in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 350.76 _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 0 608.37 565.10 21.24 o 2 0 0 379.37 315.12 32.47 o 3 0 0 140.43 27.21 46.72 o 4 0 0 183.04 279.41 63.59 o 5 0 0 1913.00 1661.45 91.19 o 6 0 0 105.15 182.18 83.93 o 7 0 0 407.96 319.79 102.04 o 8 0 0 3249.60 2998.69 130.78 o 9 0 0 2141.40 1961.61 126.87 o 10 0 0 1261.41 1051.25 116.88 o 11 0 0 186.83 30.33 92.84 o 1 1 0 33.67 43.08 10.68 o 2 1 0 12811.39 13597.61 82.53 o 3 1 0 13889.35 13851.27 110.51 o 4 1 0 15016.02 14444.73 134.14 o 5 1 0 4581.80 4171.67 106.29 o 6 1 0 474.46 452.21 93.88 o 7 1 0 227.44 482.94 102.92 o 8 1 0 166.02 356.50 114.49 o 9 1 0 32.64 62.78 115.72 o 10 1 0 88.86 157.85 112.21 o 11 1 0 36.57 7.59 96.80 o 0 2 0 11234.25 12495.94 65.47 o 1 2 0 19507.19 16045.70 317.49 o 2 2 0 18068.16 16742.59 93.25 o 3 2 0 1230.76 1212.71 49.61 o 4 2 0 1150.99 1185.03 63.48 o 5 2 0 1472.39 1345.49 81.79 o 6 2 0 3865.82 4158.13 120.05 o 7 2 0 71.17 47.43 104.07 o 8 2 0 219.72 140.04 118.39 o 9 2 0 393.85 405.32 120.53 o 10 2 0 2.45 118.79 118.79 o 11 2 0 5.49 54.70 97.89 o 1 3 0 2256.11 2007.62 42.41 o 2 3 0 11009.82 11237.31 85.17 o 3 3 0 3227.37 3182.94 73.09 o 4 3 0 11.13 55.25 55.25 o 5 3 0 1696.63 1660.92 80.74 o 6 3 0 1054.44 1152.31 96.03 o 7 3 0 32.72 15.54 97.61 o 8 3 0 304.38 142.05 111.32 o 9 3 0 35.08 114.52 116.02 o 10 3 0 92.84 112.92 112.92 o 11 3 0 336.92 176.71 95.00 o 0 4 0 17735.23 17317.08 105.32 o 1 4 0 7990.73 8373.10 78.47 o 2 4 0 4363.37 4400.36 67.34 o 3 4 0 2516.62 2456.14 69.84 o 4 4 0 12.00 60.73 64.52 o 5 4 0 198.04 268.32 71.96 o 6 4 0 2106.61 1881.45 102.16 o 7 4 0 2452.61 2436.97 117.92 o 8 4 0 702.16 662.29 116.21 o 9 4 0 313.71 135.65 110.38 o 10 4 0 221.46 343.61 99.69 o 11 4 0 74.49 25.51 83.71 o 1 5 0 3.86 5.83 47.33 o 2 5 0 174.12 214.32 54.23 o 3 5 0 9183.84 10048.26 116.22 o 4 5 0 1163.45 1108.34 78.56 o 5 5 0 1146.75 999.51 89.77 o 6 5 0 208.62 330.33 92.89 o 7 5 0 20.15 7.43 102.15 o 8 5 0 22.42 139.56 104.59 o 9 5 0 41.99 5.06 103.95 o 10 5 0 0.16 56.02 93.52 o 11 5 0 64.62 27.65 71.80 o 0 6 0 2045.83 2002.97 83.42 o 1 6 0 45.98 173.75 61.46 o 2 6 0 171.79 175.88 70.67 o 3 6 0 660.04 606.41 80.04 o 4 6 0 29.72 5.95 83.38 o 5 6 0 584.90 418.37 95.02 o 6 6 0 149.03 167.36 100.72 o 7 6 0 81.31 7.91 106.88 o 8 6 0 89.19 102.95 109.08 o 9 6 0 37.72 37.40 103.52 o 10 6 0 19.11 87.46 87.46 o 1 7 0 1833.20 1925.22 88.93 o 2 7 0 4120.18 3809.67 111.19 o 3 7 0 551.97 562.55 92.05 o 4 7 0 29.61 152.65 98.08 o 5 7 0 244.23 409.19 105.32 o 6 7 0 261.01 360.51 113.79 o 7 7 0 574.28 384.84 117.73 o 8 7 0 153.10 29.37 114.08 o 9 7 0 167.21 341.87 97.96 o 10 7 0 186.50 224.44 82.07 o 0 8 0 883.73 924.78 95.60 o 1 8 0 770.06 905.78 95.60 o 2 8 0 1935.43 2160.78 114.10 o 3 8 0 711.18 924.21 110.48 o 4 8 0 181.39 194.82 115.29 o 5 8 0 1306.07 1165.26 132.18 o 6 8 0 642.20 456.24 124.42 o 7 8 0 376.39 233.67 119.56 o 8 8 0 597.38 317.27 114.56 o 9 8 0 59.83 152.19 95.24 o 1 9 0 356.03 290.47 112.20 o 2 9 0 1780.56 1955.61 133.77 o 3 9 0 1704.85 1593.20 134.89 o 4 9 0 1.96 140.41 125.14 o 5 9 0 3.34 115.99 128.52 o 6 9 0 417.56 415.39 135.99 o 7 9 0 929.83 724.75 136.23 o 8 9 0 118.42 140.31 110.42 o 9 9 0 83.63 90.46 90.46 o 0 10 0 38.14 52.62 117.40 o 1 10 0 323.59 242.93 126.00 o 2 10 0 11.02 90.91 129.92 o 3 10 0 252.37 208.86 139.38 o 4 10 0 9.13 138.19 138.19 o 5 10 0 119.34 237.47 141.54 o 6 10 0 100.77 361.35 135.81 o 7 10 0 45.54 41.21 127.45 o 8 10 0 0.33 10.04 105.23 o 1 11 0 591.60 551.38 138.05 o 2 11 0 322.64 257.99 150.25 o 3 11 0 39.87 143.14 146.01 o 4 11 0 555.17 705.56 156.65 o 5 11 0 116.09 269.77 145.14 o 6 11 0 45.87 6.26 136.74 o 7 11 0 53.30 57.86 116.47 o 0 12 0 287.02 12.41 136.25 o 1 12 0 436.81 104.82 144.91 o 2 12 0 495.22 379.52 152.86 o 3 12 0 89.66 254.75 156.42 o 4 12 0 16.41 114.48 151.94 o 5 12 0 16.80 120.82 140.49 o 6 12 0 42.19 103.80 126.96 o 1 13 0 43.87 131.73 131.73 o 2 13 0 1.10 99.63 146.22 o 3 13 0 421.97 404.02 145.34 o 4 13 0 44.59 28.45 135.93 o 0 14 0 8.44 0.00 112.36 o -11 1 1 392.39 255.33 108.12 o -10 1 1 7.44 7.25 2.08 o -9 1 1 19.88 94.66 110.69 o -8 1 1 179.52 109.43 104.40 o -7 1 1 794.69 807.06 92.89 o -6 1 1 527.90 656.36 80.22 o -5 1 1 1363.24 1426.99 80.00 o -4 1 1 1642.58 1735.49 69.32 o -3 1 1 6667.91 7269.58 76.94 o -2 1 1 8120.13 7494.76 54.72 o -1 1 1 1158.82 1273.82 21.82 o 0 1 1 3805.82 4396.84 372.48 o 1 1 1 11913.97 12306.45 71.97 o 2 1 1 3125.70 3405.34 54.46 o 3 1 1 5041.81 4948.14 78.87 o 4 1 1 1120.06 1152.95 70.08 o 5 1 1 2187.47 2301.10 93.49 o 6 1 1 180.49 197.82 83.64 o 7 1 1 945.42 1068.98 108.28 o 8 1 1 3.89 11.85 106.61 o 9 1 1 576.70 570.98 113.66 o 10 1 1 2.51 75.57 106.61 o 11 1 1 108.64 89.70 89.70 o -11 2 1 107.14 95.97 100.60 o -10 2 1 9.50 100.63 104.88 o -9 2 1 3.81 125.90 107.64 o -8 2 1 1694.58 1754.67 119.13 o -7 2 1 3172.64 3205.09 119.91 o -6 2 1 3517.97 3671.35 106.81 o -5 2 1 409.10 437.77 61.75 o -4 2 1 3821.34 3595.63 65.63 o -3 2 1 4616.21 4320.59 58.20 o -2 2 1 21186.03 20761.33 97.14 o -1 2 1 136.51 81.42 21.54 o 0 2 1 64.61 99.15 22.80 o 1 2 1 23985.00 20601.28 373.38 o 2 2 1 34384.16 33598.84 140.53 o 3 2 1 1091.07 949.65 53.63 o 4 2 1 10.94 58.89 58.89 o 5 2 1 4988.62 4863.18 114.17 o 6 2 1 1429.39 1408.91 100.50 o 7 2 1 900.51 1139.58 109.88 o 8 2 1 599.84 753.55 118.06 o 9 2 1 125.79 62.80 115.67 o 10 2 1 239.17 140.86 116.90 o 11 2 1 70.39 70.92 92.03 o -11 3 1 171.11 86.43 90.53 o -10 3 1 240.11 334.39 102.28 o -9 3 1 96.49 110.80 100.91 o -8 3 1 655.03 799.87 105.84 o -7 3 1 722.07 561.67 93.49 o -6 3 1 357.83 444.79 73.11 o -5 3 1 35.94 55.99 55.99 o -4 3 1 6382.78 6136.67 84.06 o -3 3 1 1999.47 1843.02 51.92 o -2 3 1 9498.48 8882.84 76.22 o -1 3 1 3561.92 3197.28 48.71 o 0 3 1 2869.48 2799.93 30.73 o 1 3 1 28627.15 28025.57 120.73 o 2 3 1 5917.77 5965.02 71.77 o 3 3 1 3326.28 3474.25 73.05 o 4 3 1 2272.64 2544.06 80.45 o 5 3 1 3374.46 3619.40 104.79 o 6 3 1 3551.21 3489.40 120.75 o 7 3 1 1308.47 1358.98 113.18 o 8 3 1 42.49 102.18 113.20 o 9 3 1 23.03 246.98 114.69 o 10 3 1 202.97 0.00 108.97 o 11 3 1 5.89 93.10 93.10 o -11 4 1 0.88 34.61 80.57 o -10 4 1 57.82 202.99 90.78 o -9 4 1 120.68 244.51 98.34 o -8 4 1 185.14 176.02 92.90 o -7 4 1 412.64 460.81 88.60 o -6 4 1 386.37 425.41 77.86 o -5 4 1 502.26 366.55 68.98 o -4 4 1 2845.13 2817.92 78.28 o -3 4 1 23615.87 24582.24 145.81 o -2 4 1 1197.65 1198.19 51.17 o -1 4 1 4773.72 4675.41 63.73 o 0 4 1 1569.86 1402.20 78.68 o 1 4 1 573.50 670.51 45.42 o 2 4 1 3277.70 3135.49 67.49 o 3 4 1 1273.83 1272.56 63.23 o 4 4 1 673.11 646.83 69.79 o 5 4 1 993.55 775.92 87.33 o 6 4 1 826.61 937.37 98.67 o 7 4 1 4.95 68.81 100.54 o 8 4 1 557.36 469.14 112.67 o 9 4 1 164.17 307.43 111.58 o 10 4 1 155.73 291.04 100.36 o 11 4 1 70.67 71.04 82.24 o -11 5 1 21.51 72.99 72.99 o -10 5 1 2.91 28.67 88.05 o -9 5 1 117.44 217.96 99.40 o -8 5 1 195.68 162.10 99.16 o -7 5 1 204.46 129.58 94.59 o -6 5 1 2003.04 2005.63 103.55 o -5 5 1 2948.62 2960.71 100.81 o -4 5 1 5190.87 5208.42 104.78 o -3 5 1 11.37 8.86 59.45 o -2 5 1 31.90 1.45 53.54 o -1 5 1 1192.90 1259.25 57.84 o 0 5 1 1700.15 1653.15 42.28 o 1 5 1 667.50 609.28 53.31 o 2 5 1 28.54 93.45 54.38 o 3 5 1 5370.24 4820.47 99.30 o 4 5 1 8214.88 8254.86 120.86 o 5 5 1 108.08 66.31 88.27 o 6 5 1 513.68 736.32 100.54 o 7 5 1 512.01 421.80 110.84 o 8 5 1 40.61 71.38 109.00 o 9 5 1 3.09 31.93 104.85 o 10 5 1 2.51 7.08 93.42 o -10 6 1 320.31 303.49 88.79 o -9 6 1 495.52 509.93 105.35 o -8 6 1 381.05 395.56 107.45 o -7 6 1 403.89 393.21 108.79 o -6 6 1 302.32 471.39 97.07 o -5 6 1 33.80 90.71 90.71 o -4 6 1 1212.57 1261.58 90.81 o -3 6 1 0.43 45.13 69.61 o -2 6 1 2012.71 1771.69 79.02 o -1 6 1 17777.35 17219.17 143.40 o 0 6 1 9816.61 9500.19 203.86 o 1 6 1 1414.64 1480.70 73.71 o 2 6 1 1104.61 1070.28 78.97 o 3 6 1 15.20 163.37 75.40 o 4 6 1 2.53 162.48 85.13 o 5 6 1 479.81 653.23 99.94 o 6 6 1 66.80 10.23 105.39 o 7 6 1 1466.62 1511.03 121.60 o 8 6 1 1422.52 1269.77 120.19 o 9 6 1 591.96 458.59 104.62 o 10 6 1 38.89 29.77 86.27 o -10 7 1 0.85 87.82 87.82 o -9 7 1 0.24 63.12 103.44 o -8 7 1 46.59 116.01 116.01 o -7 7 1 68.32 55.45 115.19 o -6 7 1 1146.64 1214.56 119.24 o -5 7 1 3618.20 3435.16 131.36 o -4 7 1 2683.16 2956.56 114.95 o -3 7 1 2.65 59.42 85.01 o -2 7 1 235.78 181.01 82.39 o -1 7 1 1142.03 1359.63 87.21 o 0 7 1 3.28 2.96 124.94 o 1 7 1 0.42 78.10 78.10 o 2 7 1 409.18 459.72 84.93 o 3 7 1 1762.04 1690.31 102.21 o 4 7 1 3340.65 3402.40 125.57 o 5 7 1 1553.85 1609.72 120.29 o 6 7 1 130.89 289.68 111.06 o 7 7 1 19.84 81.40 110.42 o 8 7 1 94.54 24.43 110.19 o 9 7 1 110.23 96.11 96.35 o 10 7 1 2.15 11.52 78.16 o -9 8 1 11.02 35.04 105.12 o -8 8 1 6.74 98.51 121.25 o -7 8 1 66.87 155.51 122.39 o -6 8 1 339.28 199.34 124.68 o -5 8 1 158.24 71.58 115.08 o -4 8 1 9.33 190.22 105.15 o -3 8 1 193.98 280.99 98.87 o -2 8 1 151.47 33.26 94.24 o -1 8 1 369.12 374.75 93.20 o 0 8 1 4.32 42.49 70.29 o 1 8 1 15.09 125.58 92.33 o 2 8 1 76.05 41.29 100.46 o 3 8 1 66.01 38.73 104.14 o 4 8 1 46.16 114.96 114.96 o 5 8 1 183.82 345.32 116.89 o 6 8 1 80.59 11.83 123.63 o 7 8 1 111.32 87.11 123.39 o 8 8 1 10.91 61.65 111.43 o 9 8 1 0.86 113.29 92.74 o -9 9 1 8.00 65.52 100.41 o -8 9 1 0.47 93.87 116.78 o -7 9 1 3.22 125.45 125.78 o -6 9 1 398.51 348.90 130.20 o -5 9 1 6.23 172.08 118.95 o -4 9 1 341.74 525.32 118.06 o -3 9 1 1102.83 1249.69 118.69 o -2 9 1 152.03 10.37 110.85 o -1 9 1 71.09 47.19 103.51 o 0 9 1 351.14 336.83 110.57 o 1 9 1 1431.62 1288.15 123.42 o 2 9 1 156.96 81.37 120.77 o 3 9 1 379.69 510.20 127.99 o 4 9 1 1314.93 1619.17 138.52 o 5 9 1 10.14 98.23 130.16 o 6 9 1 2.50 132.90 132.90 o 7 9 1 21.92 47.36 123.96 o 8 9 1 4.35 33.94 106.41 o -8 10 1 41.10 196.42 107.65 o -7 10 1 594.73 558.70 126.94 o -6 10 1 33.34 100.95 129.93 o -5 10 1 3.27 3.26 128.88 o -4 10 1 3.20 24.29 127.52 o -3 10 1 326.02 344.96 125.86 o -2 10 1 925.22 736.50 129.67 o -1 10 1 260.79 198.08 122.38 o 0 10 1 2786.77 2571.83 97.24 o 1 10 1 2683.38 2695.71 140.42 o 2 10 1 131.41 129.76 129.76 o 3 10 1 78.14 42.96 137.43 o 4 10 1 20.09 161.63 141.69 o 5 10 1 23.59 56.90 139.74 o 6 10 1 172.72 150.62 131.70 o 7 10 1 452.20 570.54 124.78 o 8 10 1 56.62 36.19 100.00 o -7 11 1 49.79 5.34 113.07 o -6 11 1 183.04 52.44 127.21 o -5 11 1 389.17 407.84 132.91 o -4 11 1 98.73 326.66 130.53 o -3 11 1 618.55 540.89 134.95 o -2 11 1 1.98 131.92 131.92 o -1 11 1 26.25 186.76 125.27 o 0 11 1 0.34 91.25 91.25 o 1 11 1 229.17 31.14 131.07 o 2 11 1 21.17 159.79 144.13 o 3 11 1 566.67 766.36 156.46 o 4 11 1 734.21 1040.94 153.44 o 5 11 1 260.72 223.56 144.42 o 6 11 1 24.63 215.03 132.86 o 7 11 1 40.39 106.91 113.72 o -6 12 1 13.40 112.72 112.72 o -5 12 1 64.31 65.36 121.96 o -4 12 1 9.80 17.89 129.45 o -3 12 1 0.53 0.68 130.96 o -2 12 1 178.30 262.49 133.59 o -1 12 1 13.85 145.03 131.68 o 0 12 1 2.00 139.31 139.31 o 1 12 1 27.21 114.01 134.64 o 2 12 1 7.01 142.41 147.29 o 3 12 1 68.59 207.67 148.65 o 4 12 1 2.17 148.28 148.28 o 5 12 1 21.84 189.14 135.15 o -4 13 1 129.64 219.99 111.58 o -3 13 1 80.74 78.73 120.37 o -2 13 1 27.26 14.42 124.47 o -1 13 1 55.27 244.25 127.81 o 0 13 1 14.04 46.09 89.40 o 1 13 1 459.75 159.40 135.57 o 2 13 1 25.11 115.04 140.93 o 3 13 1 128.03 146.43 146.43 o 4 13 1 1.88 67.97 131.15 o 0 14 1 191.03 7.62 125.47 o -12 0 2 104.38 147.52 100.40 o -11 0 2 7.29 75.75 117.79 o -10 0 2 1997.95 1948.21 145.61 o -9 0 2 1169.99 1154.80 123.58 o -8 0 2 77.01 59.34 105.49 o -7 0 2 34.32 16.79 86.16 o -6 0 2 537.65 526.13 76.03 o -5 0 2 6217.45 5987.94 95.63 o -4 0 2 5076.64 4786.35 70.65 o -3 0 2 6649.53 5624.29 56.43 o -2 0 2 22840.16 22073.24 102.57 o -1 0 2 10730.89 10303.54 56.07 o 0 0 2 8343.08 8034.45 52.39 o 1 0 2 1192.71 1415.65 37.77 o 2 0 2 10.30 38.65 34.02 o 3 0 2 655.15 647.31 58.14 o 4 0 2 2936.59 2724.13 80.15 o 5 0 2 3.18 68.66 68.66 o 6 0 2 1731.29 1667.33 95.40 o 7 0 2 4518.49 4680.69 129.76 o 8 0 2 2412.19 2124.56 120.05 o 9 0 2 272.00 106.82 105.80 o 10 0 2 57.48 42.51 95.53 o 11 0 2 123.28 4.26 85.31 o -11 1 2 43.75 109.39 109.39 o -10 1 2 897.17 733.83 118.30 o -9 1 2 265.04 309.56 110.59 o -8 1 2 132.02 44.09 101.75 o -7 1 2 1880.40 2053.22 106.73 o -6 1 2 9965.36 10492.54 145.63 o -5 1 2 2915.68 3180.18 95.80 o -4 1 2 7.85 98.17 47.64 o -3 1 2 4316.53 3813.16 54.73 o -2 1 2 3757.02 3511.39 38.67 o -1 1 2 59.14 59.07 17.79 o 0 1 2 5521.66 5890.55 1103.26 o 1 1 2 14614.30 14228.61 83.17 o 2 1 2 59956.79 51050.87 771.15 o 3 1 2 21412.32 21310.48 143.15 o 4 1 2 4282.75 4225.12 92.11 o 5 1 2 1.19 104.69 72.25 o 6 1 2 20.25 42.42 86.76 o 7 1 2 104.14 28.91 101.20 o 8 1 2 467.27 728.18 107.45 o 9 1 2 2.30 134.02 106.71 o 10 1 2 47.92 7.85 98.28 o 11 1 2 118.95 26.30 88.65 o -11 2 2 47.56 172.94 97.79 o -10 2 2 2.87 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