#------------------------------------------------------------------------------ #$Date: 2012-09-11 12:26:43 +0300 (Tue, 11 Sep 2012) $ #$Revision: 66590 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/58/2235879.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_2235879_Fobs loop_ _publ_author_name 'Kia, Yalda' 'Osman, Hasnah' 'Murugaiyah, Vikneswaran' 'Arshad, Suhana' 'Razak, Ibrahim Abdul' _publ_section_title ; (3E,5E)-3,5-Bis(4-methylbenzylidene)-1-[3-(piperidin-1-yl)propanoyl]piperidin-4-one ; _journal_coeditor_code IS5165 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2493 _journal_page_last o2494 _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 100.884 _cell_angle_gamma 90.000 _cell_length_a 12.2913 _cell_length_b 9.9753 _cell_length_c 19.9993 _exptl_crystal_F_000 952.00 _reflns_d_resolution_high 0.7118 _[local]_cod_data_source_file is5165Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' pmeacpi_0m in P2(1)/c (100K)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 320.86 _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 7149.97 5350.51 296.75 o 2 0 0 802.43 620.19 11.10 o 3 0 0 7142.17 6672.25 80.14 o 4 0 0 404.67 443.12 12.39 o 5 0 0 1250.38 1275.69 22.18 o 6 0 0 3086.94 3179.05 43.13 o 7 0 0 173.88 183.46 11.31 o 8 0 0 260.01 251.17 14.00 o 9 0 0 72.18 68.58 11.81 o 10 0 0 457.24 462.20 26.49 o 11 0 0 172.10 160.79 32.10 o 12 0 0 806.68 788.21 50.15 o 13 0 0 861.97 886.38 179.60 o 14 0 0 33.93 18.12 34.77 o 15 0 0 27.82 55.46 38.90 o 16 0 0 145.76 284.71 59.11 o 1 1 0 1187.23 1072.61 17.31 o 2 1 0 3025.44 2842.48 37.87 o 3 1 0 0.09 0.44 2.75 o 4 1 0 21.06 15.82 3.39 o 5 1 0 338.74 298.21 8.95 o 6 1 0 1.55 8.50 4.71 o 7 1 0 27.73 39.70 5.86 o 8 1 0 788.05 772.98 15.55 o 9 1 0 943.87 859.56 18.63 o 10 1 0 3.22 25.55 8.96 o 11 1 0 559.47 560.82 32.77 o 12 1 0 12.20 39.57 20.37 o 13 1 0 4.84 -21.80 21.80 o 14 1 0 227.50 266.47 31.60 o 15 1 0 25.75 39.67 25.16 o 16 1 0 59.71 30.04 24.85 o 0 2 0 21744.74 22809.84 408.55 o 1 2 0 939.11 1037.15 25.87 o 2 2 0 1354.33 1450.09 21.26 o 3 2 0 585.78 554.15 13.37 o 4 2 0 1766.41 1726.72 26.52 o 5 2 0 353.05 316.94 16.27 o 6 2 0 20.85 26.32 6.03 o 7 2 0 702.11 698.71 17.16 o 8 2 0 120.18 125.65 10.74 o 9 2 0 68.02 67.38 11.03 o 10 2 0 481.16 506.48 21.08 o 11 2 0 6.86 15.74 14.66 o 12 2 0 77.39 63.30 21.18 o 13 2 0 180.23 213.04 27.89 o 14 2 0 42.99 35.49 23.77 o 15 2 0 93.71 107.29 27.17 o 16 2 0 251.74 307.70 36.76 o 1 3 0 7.04 -4.49 5.22 o 2 3 0 2874.54 3086.35 59.56 o 3 3 0 2641.10 2613.67 35.42 o 4 3 0 5448.03 5483.22 74.28 o 5 3 0 1587.55 1619.96 27.83 o 6 3 0 263.80 293.49 11.99 o 7 3 0 235.70 249.22 12.24 o 8 3 0 909.79 932.71 22.43 o 9 3 0 32.35 36.63 9.78 o 10 3 0 98.22 127.34 17.55 o 11 3 0 15.37 8.68 13.16 o 12 3 0 8.83 13.12 16.53 o 13 3 0 316.00 330.69 31.22 o 14 3 0 161.52 265.29 39.77 o 15 3 0 0.04 6.42 22.44 o 16 3 0 17.08 15.09 28.99 o 0 4 0 226.35 239.83 20.46 o 1 4 0 997.95 1062.05 24.27 o 2 4 0 3725.98 3740.62 66.49 o 3 4 0 706.89 586.88 17.80 o 4 4 0 64.50 66.66 9.43 o 5 4 0 1747.10 1811.78 34.72 o 6 4 0 26.75 21.65 7.85 o 7 4 0 882.79 831.64 26.87 o 8 4 0 0.06 4.98 8.71 o 9 4 0 234.68 260.91 18.73 o 10 4 0 500.66 464.10 22.67 o 11 4 0 195.89 189.45 22.82 o 12 4 0 64.18 81.83 21.00 o 13 4 0 14.10 8.71 14.63 o 14 4 0 8.27 22.27 17.75 o 15 4 0 2.72 19.74 24.75 o 16 4 0 45.06 103.91 46.78 o 1 5 0 159.60 190.76 21.05 o 2 5 0 2801.91 2910.51 57.18 o 3 5 0 16.24 33.13 7.57 o 4 5 0 931.18 879.18 22.64 o 5 5 0 643.63 619.61 21.31 o 6 5 0 2.05 -7.22 13.11 o 7 5 0 0.89 -5.28 15.52 o 8 5 0 908.50 837.66 41.72 o 9 5 0 199.06 248.61 18.04 o 10 5 0 118.34 114.01 15.77 o 11 5 0 61.39 53.21 18.81 o 12 5 0 1.40 2.16 18.59 o 13 5 0 1.78 -5.58 22.37 o 14 5 0 0.22 16.07 30.50 o 15 5 0 43.34 22.38 28.04 o 0 6 0 577.15 618.19 32.07 o 1 6 0 881.02 909.48 26.50 o 2 6 0 2083.38 2221.32 50.01 o 3 6 0 48.03 82.22 10.47 o 4 6 0 244.56 236.29 25.07 o 5 6 0 337.73 361.75 30.79 o 6 6 0 108.91 87.23 20.87 o 7 6 0 1520.72 1490.28 45.07 o 8 6 0 47.13 38.48 28.77 o 9 6 0 513.69 582.59 24.55 o 10 6 0 149.16 146.57 28.18 o 11 6 0 47.56 38.93 18.61 o 12 6 0 42.00 26.42 22.08 o 14 6 0 46.24 66.80 19.64 o 15 6 0 109.54 194.15 67.52 o 1 7 0 71.63 69.23 12.66 o 2 7 0 608.76 628.42 29.93 o 3 7 0 26.57 38.37 9.77 o 4 7 0 447.59 401.87 26.80 o 5 7 0 926.83 905.56 46.21 o 6 7 0 191.62 102.10 21.90 o 7 7 0 260.86 254.76 30.15 o 8 7 0 28.00 -20.76 20.76 o 9 7 0 303.69 283.24 34.15 o 10 7 0 153.35 146.51 24.57 o 11 7 0 120.91 140.61 24.13 o 12 7 0 59.99 82.62 22.53 o 13 7 0 14.96 48.27 25.71 o 14 7 0 0.75 93.02 66.19 o 0 8 0 1888.70 1983.69 63.49 o 1 8 0 118.02 125.16 19.44 o 2 8 0 0.41 -8.38 14.94 o 3 8 0 3584.17 3504.24 75.02 o 4 8 0 69.53 73.84 21.75 o 5 8 0 841.66 812.85 57.07 o 6 8 0 266.25 194.08 27.53 o 7 8 0 173.48 136.18 47.24 o 8 8 0 378.25 483.56 71.23 o 9 8 0 4.63 57.56 41.94 o 10 8 0 351.42 330.90 58.83 o 11 8 0 22.58 17.05 22.82 o 12 8 0 15.36 83.59 29.02 o 13 8 0 31.28 104.21 24.90 o 1 9 0 33.95 25.08 17.13 o 2 9 0 405.08 432.43 32.06 o 3 9 0 32.95 49.78 17.46 o 4 9 0 57.41 77.88 22.40 o 5 9 0 121.36 140.85 50.89 o 6 9 0 9.17 49.26 41.16 o 7 9 0 36.07 661.81 78.55 o 8 9 0 32.78 33.58 36.66 o 9 9 0 11.53 41.59 42.21 o 10 9 0 67.24 89.22 26.96 o 11 9 0 64.25 94.97 30.48 o 12 9 0 94.12 139.96 43.54 o 0 10 0 145.27 135.82 41.84 o 1 10 0 0.08 -12.14 16.98 o 2 10 0 103.20 101.17 21.36 o 3 10 0 13.44 5.43 34.30 o 4 10 0 143.07 126.06 46.53 o 5 10 0 28.45 69.66 42.60 o 6 10 0 74.50 29.88 32.03 o 7 10 0 8.21 17.97 39.21 o 8 10 0 33.59 89.32 40.85 o 9 10 0 4.36 25.55 39.09 o 10 10 0 6.81 42.10 26.75 o 11 10 0 9.26 17.67 26.28 o 1 11 0 109.21 90.97 53.09 o 2 11 0 5.82 0.49 34.94 o 3 11 0 11.24 9.74 38.68 o 4 11 0 44.20 14.65 39.15 o 5 11 0 257.53 285.15 61.42 o 6 11 0 29.78 22.98 46.64 o 7 11 0 361.71 62.99 26.58 o 8 11 0 54.65 116.08 55.43 o 9 11 0 103.98 76.01 39.04 o 10 11 0 19.06 -24.59 37.17 o 0 12 0 41.14 -17.04 38.91 o 1 12 0 5.97 43.16 43.59 o 2 12 0 79.48 55.72 46.17 o 3 12 0 47.23 59.05 47.26 o 4 12 0 84.86 90.86 51.62 o 5 12 0 1.16 27.98 46.49 o 6 12 0 1.42 10.62 45.18 o 7 12 0 336.09 287.41 66.02 o 8 12 0 2.92 8.95 40.60 o 1 13 0 4.84 16.11 45.11 o 2 13 0 29.20 64.04 49.34 o 3 13 0 194.17 188.29 56.22 o 4 13 0 0.74 35.56 48.37 o 5 13 0 11.76 30.18 44.88 o 6 13 0 43.23 31.28 39.26 o -16 1 1 7.93 -14.69 23.54 o -15 1 1 1.21 -18.66 24.23 o -14 1 1 74.88 67.91 25.26 o -13 1 1 0.52 10.02 22.67 o -12 1 1 157.13 200.26 24.55 o -11 1 1 1151.59 1094.01 33.80 o -10 1 1 275.41 256.63 14.60 o -9 1 1 260.57 265.00 11.90 o -8 1 1 7.15 5.26 5.58 o -7 1 1 436.68 461.81 11.22 o -6 1 1 824.03 818.15 14.70 o -5 1 1 485.27 455.86 12.82 o -4 1 1 1256.04 1263.97 14.87 o -3 1 1 135.83 127.62 7.13 o -2 1 1 3840.64 3784.16 42.93 o -1 1 1 153.16 68.49 8.20 o 0 1 1 784.18 772.71 18.75 o 1 1 1 7539.31 6850.60 145.67 o 2 1 1 2437.89 2169.88 24.66 o 3 1 1 400.78 402.26 10.41 o 4 1 1 739.83 732.05 14.79 o 5 1 1 51.20 34.79 6.88 o 6 1 1 8.82 6.14 3.63 o 7 1 1 843.43 800.39 14.74 o 8 1 1 11.61 11.06 5.99 o 9 1 1 34.16 37.64 8.75 o 10 1 1 9.85 9.84 10.55 o 11 1 1 369.86 348.47 27.32 o 12 1 1 68.10 71.50 21.87 o 13 1 1 16.02 3.12 22.48 o 14 1 1 67.44 71.88 25.79 o 15 1 1 15.29 15.44 24.34 o 16 1 1 0.40 -2.32 23.98 o -16 2 1 11.71 23.58 24.25 o -15 2 1 14.62 46.97 25.55 o -14 2 1 198.95 223.03 29.54 o -13 2 1 198.49 216.87 28.19 o -12 2 1 16.16 19.07 19.57 o -11 2 1 37.77 45.46 16.42 o -10 2 1 89.76 99.41 14.10 o -9 2 1 189.36 193.52 12.87 o -8 2 1 209.32 218.61 12.12 o -7 2 1 425.86 400.71 12.53 o -6 2 1 325.07 346.82 10.96 o -5 2 1 1340.16 1500.05 24.92 o -4 2 1 15.38 25.17 5.87 o -3 2 1 2967.43 2824.41 52.04 o -2 2 1 148.02 135.69 8.53 o -1 2 1 21654.05 21508.98 357.16 o 0 2 1 5394.83 5552.16 73.90 o 1 2 1 30.99 47.66 5.53 o 2 2 1 1278.79 1195.19 16.82 o 3 2 1 3586.24 3588.79 43.99 o 4 2 1 223.67 227.72 9.25 o 5 2 1 36.55 38.18 7.52 o 6 2 1 44.41 30.98 6.17 o 7 2 1 664.12 688.30 18.14 o 8 2 1 36.76 37.30 9.09 o 9 2 1 510.10 506.07 19.99 o 10 2 1 192.38 187.12 15.45 o 11 2 1 65.75 67.55 16.73 o 12 2 1 531.03 581.92 34.28 o 13 2 1 48.05 65.83 24.09 o 14 2 1 228.41 239.28 30.46 o 15 2 1 143.70 181.68 30.27 o 16 2 1 1.50 -6.94 24.92 o -16 3 1 17.66 52.62 27.42 o -15 3 1 18.56 4.98 22.87 o -14 3 1 44.54 27.09 23.73 o -13 3 1 405.71 375.63 31.75 o -12 3 1 274.96 232.51 22.57 o -11 3 1 108.51 115.60 15.02 o -10 3 1 581.67 529.52 22.72 o -9 3 1 178.27 190.08 13.55 o -8 3 1 135.79 147.87 12.61 o -7 3 1 69.27 61.13 8.14 o -6 3 1 1886.26 1933.22 31.69 o -5 3 1 9.90 25.59 6.71 o -4 3 1 101.70 97.83 8.89 o -3 3 1 424.44 473.30 14.91 o -2 3 1 125.53 181.96 13.73 o -1 3 1 921.90 885.90 19.43 o 0 3 1 4358.28 4405.59 62.18 o 1 3 1 7404.76 7136.10 113.94 o 2 3 1 661.79 595.12 23.33 o 3 3 1 591.06 584.77 14.63 o 4 3 1 3990.16 3924.67 50.11 o 5 3 1 1458.75 1391.51 25.70 o 6 3 1 744.80 853.39 17.39 o 7 3 1 2352.32 2224.16 31.16 o 8 3 1 562.94 546.69 18.73 o 9 3 1 13.84 7.17 13.77 o 10 3 1 4.82 -2.75 17.04 o 11 3 1 68.69 72.86 16.99 o 12 3 1 22.43 26.08 14.16 o 13 3 1 35.58 17.43 15.68 o 14 3 1 1.53 -6.92 22.47 o 15 3 1 0.08 -13.98 22.94 o 16 3 1 30.66 47.44 25.97 o -16 4 1 16.48 51.58 31.59 o -15 4 1 161.27 183.72 32.88 o -14 4 1 12.55 21.84 23.01 o -13 4 1 53.03 81.62 20.40 o -12 4 1 160.70 143.86 20.98 o -11 4 1 252.55 322.56 23.42 o -10 4 1 0.71 -1.96 15.65 o -9 4 1 0.23 1.83 11.26 o -8 4 1 31.28 13.74 16.16 o -7 4 1 5.09 6.70 11.57 o -6 4 1 37.19 24.03 7.37 o -5 4 1 9.13 36.68 7.97 o -4 4 1 657.21 637.86 24.16 o -3 4 1 389.73 485.93 36.75 o -2 4 1 144.14 110.97 10.75 o -1 4 1 12.52 10.03 6.51 o 0 4 1 340.86 346.83 15.85 o 1 4 1 258.34 272.18 26.82 o 2 4 1 12412.39 12374.47 180.22 o 3 4 1 647.38 690.14 43.97 o 4 4 1 6.95 8.13 6.71 o 5 4 1 1571.98 1617.09 33.01 o 6 4 1 411.19 426.63 16.10 o 7 4 1 640.14 730.44 20.48 o 8 4 1 16.22 26.56 9.34 o 9 4 1 3.11 -6.83 12.09 o 10 4 1 262.57 272.80 19.42 o 11 4 1 305.14 287.44 24.89 o 12 4 1 4.41 52.35 49.45 o 13 4 1 164.98 189.56 26.62 o 14 4 1 32.07 26.32 21.66 o 15 4 1 1.66 19.31 20.95 o 16 4 1 65.27 48.02 21.28 o -15 5 1 25.07 51.13 22.14 o -14 5 1 2.14 21.85 45.35 o -13 5 1 150.47 182.81 27.68 o -12 5 1 68.57 35.61 20.18 o -11 5 1 91.69 73.27 19.81 o -10 5 1 209.15 204.71 18.22 o -9 5 1 251.29 246.94 18.01 o -8 5 1 31.19 21.88 14.68 o -7 5 1 203.52 205.33 16.91 o -6 5 1 36.69 35.97 25.45 o -5 5 1 698.14 650.89 23.83 o -4 5 1 11.06 13.19 6.80 o -3 5 1 885.89 859.15 23.98 o -2 5 1 22.65 18.96 7.64 o -1 5 1 69.51 106.90 10.44 o 0 5 1 327.88 366.96 18.24 o 1 5 1 1078.18 1302.96 34.98 o 2 5 1 116.43 142.32 10.71 o 3 5 1 63.63 76.64 9.22 o 4 5 1 343.19 298.11 14.72 o 5 5 1 108.66 109.77 11.77 o 6 5 1 140.17 141.72 18.29 o 7 5 1 290.61 352.90 28.99 o 8 5 1 66.79 64.95 13.81 o 9 5 1 63.95 26.20 13.56 o 10 5 1 46.93 44.53 16.45 o 11 5 1 886.67 773.87 33.66 o 12 5 1 82.44 80.60 23.36 o 13 5 1 11.10 -4.94 26.79 o 14 5 1 41.12 74.44 56.95 o 15 5 1 12.94 -2.13 53.89 o -15 6 1 34.16 145.19 46.94 o -14 6 1 29.91 28.11 28.23 o -13 6 1 133.12 124.68 27.44 o -12 6 1 21.57 36.39 21.36 o -11 6 1 7.91 -9.40 18.30 o -10 6 1 639.60 578.95 29.38 o -9 6 1 190.89 215.60 24.70 o -8 6 1 2.48 -13.30 13.30 o -7 6 1 112.90 121.50 19.48 o -6 6 1 612.84 629.41 41.89 o -5 6 1 1115.73 1135.54 43.36 o -4 6 1 39.46 45.78 10.78 o -3 6 1 384.38 377.00 17.51 o -2 6 1 14.72 7.30 8.65 o -1 6 1 259.33 291.67 18.33 o 0 6 1 1003.64 1161.91 29.34 o 1 6 1 118.84 137.35 14.93 o 2 6 1 2296.02 2183.52 40.92 o 3 6 1 384.96 423.66 18.38 o 4 6 1 104.02 122.62 11.56 o 5 6 1 943.04 841.65 43.19 o 6 6 1 91.59 107.57 22.05 o 7 6 1 86.92 108.79 20.10 o 8 6 1 297.59 318.33 27.70 o 9 6 1 1099.99 1091.01 31.87 o 10 6 1 8.33 19.07 15.59 o 11 6 1 20.10 6.08 26.02 o 12 6 1 16.69 26.61 20.14 o 13 6 1 40.83 56.17 21.46 o 14 6 1 9.34 43.26 21.56 o 15 6 1 24.60 74.39 23.88 o -14 7 1 13.60 84.93 38.96 o -13 7 1 24.19 60.59 25.45 o -12 7 1 18.79 -0.70 24.87 o -11 7 1 8.58 32.76 17.44 o -10 7 1 31.38 24.22 19.66 o -9 7 1 0.32 -17.18 36.80 o -8 7 1 303.88 299.78 61.36 o -7 7 1 30.32 -5.36 58.59 o -6 7 1 120.63 132.93 22.52 o -5 7 1 6.77 3.09 16.68 o -4 7 1 314.56 344.50 50.89 o -3 7 1 31.58 41.52 13.15 o -2 7 1 1178.20 1216.98 38.29 o -1 7 1 288.96 288.01 19.10 o 0 7 1 133.90 147.55 16.39 o 1 7 1 474.23 543.45 29.78 o 2 7 1 220.33 189.06 14.89 o 3 7 1 2.44 3.63 8.23 o 4 7 1 388.61 421.83 33.81 o 5 7 1 554.87 604.84 39.56 o 6 7 1 120.58 129.74 23.66 o 7 7 1 1244.13 1275.08 55.74 o 8 7 1 620.70 651.41 46.48 o 9 7 1 1.92 11.83 16.71 o 10 7 1 1.37 -14.90 14.90 o 11 7 1 40.12 55.08 22.04 o 12 7 1 0.41 -2.38 18.46 o 13 7 1 70.88 154.70 33.11 o 14 7 1 62.69 82.65 24.36 o -13 8 1 37.30 156.87 35.54 o -12 8 1 44.05 115.07 33.99 o -11 8 1 94.90 112.13 26.65 o -10 8 1 75.43 52.82 46.78 o -9 8 1 8.66 20.36 43.62 o -8 8 1 151.03 45.21 39.55 o -7 8 1 393.89 397.79 67.41 o -6 8 1 0.26 5.08 40.10 o -4 8 1 21.45 22.80 14.91 o -3 8 1 728.62 687.82 33.91 o -2 8 1 710.37 750.05 35.40 o -1 8 1 198.61 207.71 18.74 o 0 8 1 597.54 561.75 38.18 o 1 8 1 244.56 250.74 42.76 o 2 8 1 122.10 171.26 32.43 o 3 8 1 515.16 524.76 32.23 o 4 8 1 74.71 97.98 22.87 o 5 8 1 257.85 268.92 68.97 o 6 8 1 153.36 184.35 27.88 o 7 8 1 76.00 74.13 23.58 o 8 8 1 229.64 216.34 30.44 o 9 8 1 162.36 156.88 40.06 o 10 8 1 1.66 24.44 24.05 o 11 8 1 0.01 24.69 24.85 o 12 8 1 14.79 55.15 33.00 o 13 8 1 38.37 161.77 151.10 o -13 9 1 0.01 96.61 28.99 o -12 9 1 1.64 14.27 24.79 o -11 9 1 24.76 62.42 24.64 o -10 9 1 6.77 16.79 45.83 o -9 9 1 8.71 8.53 37.54 o -8 9 1 39.71 -14.36 37.32 o -7 9 1 16.88 52.21 41.84 o -6 9 1 269.57 129.82 41.62 o -5 9 1 17.29 -14.85 41.11 o -4 9 1 620.90 485.48 69.64 o -3 9 1 598.47 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