#------------------------------------------------------------------------------ #$Date: 2016-04-02 21:49:53 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180805 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/36/2013687.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_2013687_Fobs loop_ _publ_author_name 'Nesterov, Vladimir N.' 'Timofeeva, Tatiana V.' 'Sarkisov, Sergey S.' 'Leyderman, Alexander' 'Lee, Charles Y.-C.' 'Antipin, Mikhail Yu.' _publ_section_title ; 3,5-Bis[4-(diethylamino)benzylidene]-1-methyl-4-piperidone and 3,5-bis[4-(diethylamino)cinnamylidene]-1-methyl-4-piperidone: prospective biophotonic materials ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o605 _journal_page_last o608 _journal_volume 59 _journal_year 2003 _space_group_IT_number 88 _symmetry_space_group_name_Hall '-I 4ad' _symmetry_space_group_name_H-M 'I 41/a :2' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 20.5823 _cell_length_b 20.5823 _cell_length_c 26.7938 _exptl_crystal_F_000 4192.00 _reflns_d_resolution_high 0.8100 _cod_data_source_file sq1020IIsup3.hkl _cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' vladm in I4(1)/a' _shelx_refln_list_code 4 _shelx_f_calc_maximum 1257.99 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-y+3/4, x+1/4, z+1/4' 'y+3/4, -x+3/4, z+3/4' 'x+1/2, y+1/2, z+1/2' '-x+1, -y+1/2, z+1' '-y+5/4, x+3/4, z+3/4' 'y+5/4, -x+5/4, z+5/4' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'y-3/4, -x-1/4, -z-1/4' '-y-3/4, x-3/4, -z-3/4' '-x+1/2, -y+1/2, -z+1/2' 'x, y+1/2, -z' 'y-1/4, -x+1/4, -z+1/4' '-y-1/4, x-1/4, -z-1/4' 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 2 0 91401.16 95449.71 2760.05 o 2 2 0 409667.88 415505.94 2954.33 o -2 4 0 26614.18 32058.13 906.60 o 0 4 0 10684.22 10280.47 134.20 o 2 4 0 1582529.75 1613762.00 6386.44 o 4 4 0 946804.56 1023457.44 4753.25 o -4 6 0 112225.80 130490.19 2411.77 o -2 6 0 71090.52 71826.80 761.80 o 0 6 0 522697.75 578010.63 2549.77 o 2 6 0 524579.19 566366.75 2334.78 o 4 6 0 50965.54 53946.83 1099.24 o 6 6 0 22620.19 22154.44 376.12 o -6 8 0 12104.02 13428.04 320.74 o -4 8 0 1512.98 2009.12 147.02 o -2 8 0 3857.83 3378.30 113.09 o 0 8 0 19005.07 17641.18 344.69 o 2 8 0 8980.83 11075.76 191.37 o 4 8 0 25123.67 24666.70 313.84 o 6 8 0 23904.94 23462.78 414.10 o -8 10 0 30709.47 34507.60 593.91 o -6 10 0 227.87 234.87 101.12 o -4 10 0 30.25 36.21 70.63 o -2 10 0 828.83 648.33 71.85 o 0 10 0 296.45 173.85 42.96 o 2 10 0 46820.46 63377.24 534.66 o 4 10 0 37657.09 41857.00 450.85 o 6 10 0 89247.73 103509.10 1712.59 o 8 10 0 13108.00 14069.00 290.40 o 10 10 0 2045.78 2436.59 139.76 o -10 12 0 298.76 156.07 87.79 o -8 12 0 621.03 725.66 138.34 o -6 12 0 3668.47 3366.01 183.90 o -4 12 0 134.81 7.35 75.22 o -2 12 0 2044.61 1780.32 98.17 o 0 12 0 3094.26 3425.38 108.23 o 2 12 0 20433.36 27124.41 347.67 o 4 12 0 36580.64 46937.10 510.53 o 8 12 0 1.33 70.05 62.59 o 10 12 0 49.51 -40.52 64.96 o 12 12 0 78.63 166.60 85.73 o -12 14 0 1858.52 1500.83 202.78 o -10 14 0 2806.59 2444.81 227.74 o -8 14 0 467.56 647.69 140.02 o -6 14 0 4186.40 4187.47 294.03 o -4 14 0 4911.88 4460.17 341.29 o -2 14 0 1213.24 1564.67 290.53 o 0 14 0 146.64 53.48 83.18 o 2 14 0 4979.19 5346.59 160.41 o 4 14 0 42.62 66.31 98.13 o 6 14 0 69.46 92.90 70.01 o 8 14 0 1052.27 863.45 109.60 o 10 14 0 5881.60 5795.63 271.68 o 12 14 0 709.39 351.62 130.55 o 14 14 0 53.47 18.20 119.07 o -14 16 0 518.57 189.02 210.02 o -12 16 0 924.42 1197.13 297.53 o -10 16 0 1628.01 1396.66 315.03 o -8 16 0 3685.51 3633.40 409.55 o -6 16 0 2764.03 3087.34 427.05 o -4 16 0 5150.71 5964.66 493.55 o -2 16 0 274.80 101.51 150.52 o 0 16 0 104.56 19.55 110.12 o 2 16 0 211.18 303.58 124.45 o 6 16 0 3466.98 4382.18 189.99 o 8 16 0 4337.30 5951.77 228.27 o 10 16 0 2875.20 3832.69 249.79 o 12 16 0 67.13 41.30 109.62 o 14 16 0 19.91 26.93 127.57 o 16 16 0 612.25 1333.65 325.54 o -16 18 0 304.73 385.04 259.03 o -14 18 0 635.19 234.53 206.52 o -12 18 0 81.63 42.00 182.02 o -10 18 0 28.56 42.00 192.52 o -8 18 0 4171.17 4760.53 486.55 o -6 18 0 160.41 -35.00 175.02 o -4 18 0 192.14 143.52 192.52 o -2 18 0 665.78 770.09 273.03 o 0 18 0 1101.93 1403.66 332.54 o 2 18 0 122.00 1.07 115.22 o 4 18 0 1005.96 1665.79 222.47 o 6 18 0 6800.22 9302.76 402.00 o 8 18 0 292.39 770.17 166.47 o 10 18 0 78.69 63.01 192.52 o 12 18 0 135.37 171.52 213.52 o 14 18 0 22.68 -66.51 206.52 o -14 20 0 2435.40 2838.82 486.55 o -12 20 0 1581.67 1561.17 381.54 o -10 20 0 1960.43 1907.71 388.54 o -8 20 0 62.35 119.01 203.02 o -6 20 0 275.29 178.52 220.52 o -4 20 0 294.66 73.51 203.02 o -2 20 0 4.69 3.50 196.02 o 0 20 0 733.07 1253.14 350.04 o 2 20 0 219.39 245.03 210.02 o 4 20 0 227.43 214.47 142.41 o 6 20 0 31.81 25.55 128.56 o 8 20 0 101.12 140.02 220.52 o 10 20 0 175.65 353.54 255.53 o 12 20 0 2436.15 3825.93 532.06 o 14 20 0 347.34 38.50 231.03 o -12 22 0 0.21 -91.01 241.53 o -10 22 0 4.96 -87.51 227.53 o -8 22 0 485.97 861.10 343.04 o -6 22 0 11.60 -28.00 217.02 o -4 22 0 998.32 1351.15 381.54 o -2 22 0 421.53 189.02 255.53 o 0 22 0 28.04 10.50 220.52 o 2 22 0 209.87 28.00 238.03 o 4 22 0 109.41 462.05 297.53 o 6 22 0 2.94 63.01 234.53 o 8 22 0 1497.20 2432.77 472.55 o 10 22 0 1311.45 2436.27 469.05 o 12 22 0 146.46 234.53 269.53 o -8 24 0 586.74 829.59 343.04 o -6 24 0 546.02 308.03 297.53 o -4 24 0 3.08 91.01 248.53 o -2 24 0 49.66 91.01 224.02 o 0 24 0 1.71 143.52 283.53 o 2 24 0 32.38 -80.51 248.53 o 4 24 0 15.25 227.53 280.03 o 6 24 0 826.94 1358.15 416.55 o 8 24 0 42.71 -161.02 245.03 o -1 2 1 1431.83 1458.17 28.00 o 1 2 1 7727.19 9199.92 124.87 o -2 3 1 6813.22 7624.74 149.03 o 0 3 1 961.28 1204.78 36.62 o 2 3 1 6607.60 7077.34 95.23 o -3 4 1 12288.15 13379.51 232.11 o -1 4 1 6555.39 7169.99 79.50 o 1 4 1 974.73 865.69 31.07 o 3 4 1 1008.93 1006.07 41.93 o -4 5 1 35989.13 36693.98 308.25 o -2 5 1 17719.96 19036.06 258.42 o 0 5 1 16290.61 17043.70 162.43 o 2 5 1 83827.43 93615.84 785.11 o 4 5 1 12368.04 11841.63 157.06 o -5 6 1 3881.41 3023.57 100.23 o -3 6 1 33846.62 37988.91 280.37 o -1 6 1 413.92 444.78 53.43 o 1 6 1 25762.29 27030.15 191.97 o 3 6 1 42146.16 42860.21 370.53 o 5 6 1 5376.77 5433.36 100.38 o -6 7 1 10751.90 10938.24 197.80 o -4 7 1 3343.47 3294.00 102.04 o -2 7 1 2279.20 2167.25 67.68 o 0 7 1 9694.52 6642.78 114.34 o 2 7 1 841.28 1154.51 48.40 o 4 7 1 4393.79 4072.33 88.72 o 6 7 1 913.20 956.65 59.62 o -7 8 1 20755.39 22792.13 362.26 o -5 8 1 6082.23 5701.38 141.90 o -3 8 1 14594.64 16168.10 184.30 o -1 8 1 3114.76 2667.46 93.02 o 1 8 1 12183.68 11345.38 129.09 o 3 8 1 750.45 988.63 52.00 o 5 8 1 9790.47 9577.17 144.86 o -8 9 1 3284.83 4177.05 128.57 o -6 9 1 6153.30 6185.01 160.94 o -4 9 1 217.74 203.38 53.25 o -2 9 1 4051.20 3306.79 113.38 o 0 9 1 14532.67 14684.63 188.40 o 2 9 1 1946.31 1646.60 59.32 o 4 9 1 48708.74 57227.76 499.64 o 6 9 1 14559.18 14918.89 279.69 o 8 9 1 8543.65 9749.77 166.61 o -9 10 1 8202.47 8586.67 167.32 o -7 10 1 2025.22 1940.37 107.63 o -5 10 1 1710.83 1776.61 97.62 o -3 10 1 168.25 120.04 45.22 o -1 10 1 15296.47 15149.02 222.04 o 1 10 1 12571.61 16900.99 169.87 o 3 10 1 5064.84 4185.93 97.05 o 5 10 1 18953.10 19838.92 223.59 o 7 10 1 1563.98 1416.57 81.18 o 9 10 1 3967.11 4354.61 122.24 o -10 11 1 396.46 433.56 65.59 o -8 11 1 1360.85 1643.85 120.74 o -6 11 1 106.83 133.12 61.33 o -4 11 1 15184.90 15936.92 222.03 o -2 11 1 1002.34 968.22 81.18 o 0 11 1 375.73 588.09 57.48 o 2 11 1 22538.53 26129.51 325.35 o 4 11 1 7.40 -32.95 32.95 o 6 11 1 3701.68 4511.07 118.14 o 8 11 1 1241.78 1492.09 86.03 o 10 11 1 1.10 -8.88 44.42 o -11 12 1 3807.65 3258.16 123.28 o -9 12 1 307.86 416.60 88.47 o -7 12 1 3326.37 3045.54 135.84 o -5 12 1 4562.11 3938.15 132.70 o -3 12 1 22.66 -37.80 56.04 o -1 12 1 848.72 893.58 79.32 o 7 12 1 165.74 1.21 41.12 o -12 13 1 2446.08 3599.40 153.06 o -10 13 1 5292.15 6211.15 179.14 o -8 13 1 1311.00 1926.68 134.41 o -6 13 1 127.53 218.53 68.92 o -4 13 1 454.40 612.62 74.62 o -2 13 1 770.08 766.23 73.25 o 0 13 1 737.16 986.58 84.06 o 2 13 1 134.95 233.66 42.21 o 4 13 1 2063.85 2006.52 83.91 o 6 13 1 229.35 300.24 54.33 o 8 13 1 6031.98 7101.60 161.26 o 10 13 1 5029.07 5700.63 153.58 o 12 13 1 128.67 71.95 61.26 o -13 14 1 1344.68 1378.86 168.83 o -11 14 1 13.74 0.86 68.23 o -9 14 1 13.17 -33.88 73.61 o -7 14 1 481.96 458.50 87.83 o -5 14 1 91.84 52.91 62.07 o -3 14 1 1004.19 961.42 92.92 o -1 14 1 93.57 30.31 44.34 o 1 14 1 0.03 -22.48 39.41 o 3 14 1 155.19 148.98 42.47 o 5 14 1 2748.33 3083.29 105.57 o 7 14 1 8.43 -18.30 44.63 o 9 14 1 4022.91 3950.64 132.09 o 11 14 1 59.16 47.36 64.48 o 13 14 1 268.30 275.48 95.11 o -14 15 1 1136.67 1213.80 165.28 o -12 15 1 329.21 221.55 109.97 o -10 15 1 7.33 -1.78 91.49 o -8 15 1 258.88 471.83 115.09 o -6 15 1 965.19 754.13 118.10 o -4 15 1 1355.79 1204.69 110.63 o -2 15 1 1477.52 1619.98 118.97 o 0 15 1 226.85 219.67 55.00 o 2 15 1 3.09 -18.97 44.52 o 6 15 1 3122.80 3534.25 137.51 o 8 15 1 1453.70 1807.52 107.10 o 10 15 1 3778.87 4254.92 161.58 o 12 15 1 357.14 633.18 108.54 o 14 15 1 124.72 46.85 89.75 o -15 16 1 107.91 108.54 139.04 o -13 16 1 68.02 -16.25 113.78 o -11 16 1 31.59 58.28 119.87 o -9 16 1 970.09 891.39 227.53 o -7 16 1 41.62 103.26 113.86 o -5 16 1 2356.73 2475.31 263.52 o -3 16 1 25.16 8.55 106.35 o -1 16 1 887.79 550.17 121.31 o 1 16 1 752.88 1064.16 147.72 o 3 16 1 49.01 220.77 85.20 o 7 16 1 204.67 -15.44 50.66 o 11 16 1 1218.95 948.09 123.47 o 13 16 1 2.05 -8.38 84.24 o 15 16 1 0.06 15.50 115.30 o -16 17 1 4.46 -26.52 145.78 o -14 17 1 47.14 131.13 143.52 o -12 17 1 92.20 38.50 125.94 o -10 17 1 8.86 17.29 124.98 o -8 17 1 4289.08 5642.28 356.88 o -6 17 1 347.31 241.18 135.86 o -4 17 1 480.95 247.28 138.34 o -2 17 1 90.66 96.87 117.55 o 0 17 1 316.34 240.37 103.95 o 2 17 1 131.41 73.72 74.62 o 4 17 1 208.79 85.54 80.84 o 6 17 1 0.21 0.49 75.65 o 8 17 1 389.08 367.64 96.39 o 10 17 1 0.68 -9.52 123.46 o 12 17 1 855.15 762.16 138.02 o 14 17 1 220.20 161.24 150.55 o 16 17 1 20.16 -17.50 234.53 o -17 18 1 160.30 -42.00 206.52 o -15 18 1 47.67 62.55 159.97 o -13 18 1 190.99 249.12 159.29 o -11 18 1 892.36 668.88 186.86 o -9 18 1 2.69 -5.44 126.59 o -7 18 1 0.13 -18.01 119.11 o -5 18 1 111.33 56.01 128.71 o -3 18 1 99.20 54.04 127.45 o -1 18 1 725.28 798.63 255.53 o 1 18 1 3.78 -2.72 91.20 o 3 18 1 206.37 43.28 81.65 o 5 18 1 791.91 732.29 118.46 o 7 18 1 278.16 66.15 85.15 o 9 18 1 429.76 370.78 163.30 o 11 18 1 101.30 118.75 147.13 o 13 18 1 204.82 191.70 158.18 o -16 19 1 12.21 7.31 166.95 o -14 19 1 314.81 330.62 168.88 o -12 19 1 480.91 502.31 185.64 o -10 19 1 696.81 723.94 202.24 o -8 19 1 4.52 17.22 138.54 o -6 19 1 8.98 -1.75 138.61 o -4 19 1 2019.06 2343.75 430.55 o -2 19 1 410.16 376.28 172.01 o 0 19 1 258.96 156.38 135.36 o 2 19 1 21.12 -42.48 88.79 o 4 19 1 264.17 434.24 106.64 o 6 19 1 30.34 -6.92 86.10 o 8 19 1 0.64 -28.76 137.22 o 10 19 1 1252.18 1039.62 216.31 o 12 19 1 533.58 672.34 197.83 o 14 19 1 397.42 175.02 262.53 o -15 20 1 43.76 104.18 164.95 o -13 20 1 77.81 14.86 151.00 o -11 20 1 28.73 81.44 206.52 o -9 20 1 30.38 -69.91 137.22 o -7 20 1 626.12 756.08 209.30 o -5 20 1 302.60 76.90 149.66 o -3 20 1 0.22 -32.35 131.99 o -1 20 1 96.75 25.69 130.55 o 1 20 1 298.26 220.20 160.37 o 3 20 1 44.24 35.78 107.57 o 5 20 1 104.36 86.53 93.11 o 7 20 1 130.05 203.02 117.71 o 9 20 1 11.78 -76.55 141.53 o 11 20 1 169.87 98.51 164.25 o 13 20 1 288.63 126.01 173.26 o -14 21 1 222.77 232.68 180.48 o -12 21 1 87.16 155.77 175.74 o -10 21 1 121.03 43.16 156.81 o -8 21 1 42.09 45.17 152.92 o -6 21 1 435.26 522.07 189.14 o -4 21 1 709.50 934.59 231.25 o -2 21 1 558.27 693.57 206.87 o 0 21 1 171.48 32.45 145.97 o 2 21 1 92.47 156.61 153.22 o 4 21 1 58.21 77.84 117.83 o 6 21 1 219.75 184.06 126.09 o 8 21 1 43.93 120.76 163.36 o 10 21 1 329.95 107.41 172.41 o 12 21 1 741.78 1215.63 252.43 o 14 21 1 103.76 -182.02 255.53 o -11 22 1 351.88 452.33 200.44 o -9 22 1 77.09 96.26 163.36 o -7 22 1 92.98 9.55 162.46 o -5 22 1 18.71 -41.59 156.81 o -3 22 1 119.57 -101.86 149.36 o -1 22 1 27.56 154.95 176.34 o 1 22 1 11.88 124.49 164.25 o 3 22 1 3.41 -34.67 153.22 o 5 22 1 8.97 32.36 122.07 o 7 22 1 211.12 150.79 171.37 o 9 22 1 111.83 63.23 172.91 o 11 22 1 108.73 -122.54 159.63 o -10 23 1 7.40 49.01 179.33 o -8 23 1 0.05 -4.78 173.21 o -6 23 1 517.33 577.56 222.60 o -4 23 1 66.64 64.49 180.63 o -2 23 1 579.38 1179.68 271.05 o 0 23 1 477.85 547.81 217.81 o 2 23 1 597.75 823.64 240.05 o 4 23 1 153.15 228.78 189.05 o 6 23 1 70.08 159.74 186.57 o 8 23 1 63.43 -133.85 165.78 o 10 23 1 104.49 174.76 201.62 o -7 24 1 0.06 -55.84 180.48 o -5 24 1 24.47 -62.56 182.30 o -3 24 1 30.02 37.80 184.40 o -1 24 1 13.81 31.60 175.68 o 1 24 1 22.95 58.35 190.39 o 3 24 1 122.03 18.82 180.48 o 5 24 1 132.42 -24.46 181.91 o 7 24 1 4.94 -40.25 190.59 o -4 25 1 259.97 253.12 205.39 o -2 25 1 384.26 387.20 216.48 o 0 25 1 345.04 422.60 228.14 o 2 25 1 48.90 131.26 205.44 o 4 25 1 18.30 122.76 207.82 o 1 1 2 2466.67 2072.46 38.98 o 0 2 2 147.72 139.89 17.04 o 2 2 2 539.37 554.03 30.71 o -1 3 2 639.00 533.06 27.93 o 1 3 2 16815.84 16246.70 168.16 o 3 3 2 75019.67 83073.56 393.62 o -2 4 2 3073.27 2548.06 61.53 o 0 4 2 1030.14 995.80 51.73 o 2 4 2 1795.11 1270.14 40.60 o 4 4 2 5973.13 6232.27 97.50 o -1 5 2 30950.35 31970.70 354.38 o 1 5 2 81107.68 88430.34 475.63 o 3 5 2 308.66 304.16 32.63 o 5 5 2 34528.52 39149.17 599.70 o -4 6 2 27.80 2.54 29.27 o -2 6 2 1093.30 1331.52 55.24 o 0 6 2 3095.10 2762.56 88.20 o 2 6 2 0.65 -16.16 21.70 o 4 6 2 142.11 51.58 27.23 o 6 6 2 1963.92 2078.76 74.75 o -5 7 2 25347.85 25325.06 286.97 o -3 7 2 9783.31 8845.29 136.07 o -1 7 2 7964.94 9029.90 163.13 o 1 7 2 10926.55 12078.80 129.35 o 3 7 2 20732.80 22886.41 212.51 o 5 7 2 2215.92 1884.20 66.10 o 7 7 2 27438.66 31461.23 292.68 o -6 8 2 4079.44 3493.08 120.33 o -4 8 2 166.98 78.93 37.56 o -2 8 2 2987.33 2756.03 105.59 o 0 8 2 1229.99 1279.40 70.64 o 2 8 2 17.65 -12.15 23.75 o 4 8 2 55.56 94.60 31.29 o 6 8 2 337.19 397.62 48.02 o 8 8 2 45.64 60.91 41.03 o -7 9 2 2480.18 2564.06 115.63 o -5 9 2 205.31 82.94 50.54 o -3 9 2 4.58 7.46 36.82 o -1 9 2 2388.54 2277.47 95.54 o 1 9 2 17404.41 19571.80 229.11 o 3 9 2 2467.77 1924.89 68.58 o 5 9 2 4413.07 4875.92 111.14 o 7 9 2 51830.04 59715.79 407.59 o 9 9 2 641.09 773.92 67.40 o 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