#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/67/2216745.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_2216745_Fobs loop_ _publ_author_name 'Nesterov, Vladimir N.' 'Sarkisov, Sergey S.' 'Curley, Michael J.' 'Urbas, Augustine' 'Ruiz, Tania' _publ_section_title ; 3,5-Bis[4-(diethylamino)benzylidene]-1,1-dimethyl-4-oxopiperidinium iodide: a prospective biophotonic material ; _journal_coeditor_code RZ2174 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o4784 _journal_volume 63 _journal_year 2007 _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 100.881 _cell_angle_gamma 90.000 _cell_length_a 15.8806 _cell_length_b 25.1230 _cell_length_c 14.1324 _exptl_crystal_F_000 2368.00 _reflns_d_resolution_high 0.8400 _[local]_cod_data_source_file rz2174Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' nmh in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 767.80 _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 2 0 0 3669.16 3770.90 123.00 o 3 0 0 6813.68 6820.82 72.57 o 4 0 0 85376.72 92422.30 547.23 o 5 0 0 56816.94 60896.02 1185.29 o 6 0 0 76162.70 79480.93 969.65 o 7 0 0 2947.16 3362.19 37.87 o 8 0 0 54.58 76.28 18.89 o 9 0 0 53950.62 56579.38 389.65 o 10 0 0 312.47 149.56 16.49 o 11 0 0 29010.23 30074.48 189.01 o 12 0 0 18216.92 19175.59 297.39 o 13 0 0 281.95 258.66 49.74 o 14 0 0 55.70 24.49 42.85 o 15 0 0 24723.49 25706.47 322.17 o 16 0 0 662.82 665.01 69.64 o 17 0 0 5178.44 4817.29 148.46 o 18 0 0 1254.59 1164.72 92.60 o 1 1 0 7810.47 7342.91 64.66 o 2 1 0 9443.19 10388.50 78.05 o 3 1 0 66161.30 71807.74 273.03 o 4 1 0 55390.59 58305.06 796.00 o 5 1 0 691.93 689.62 23.49 o 6 1 0 6118.31 6180.33 85.07 o 8 1 0 58901.08 64013.65 188.30 o 9 1 0 48044.10 51091.47 284.16 o 10 1 0 2028.80 1596.39 26.58 o 11 1 0 137.06 138.77 12.44 o 12 1 0 25238.19 25895.95 111.76 o 13 1 0 4379.34 4213.37 127.42 o 14 1 0 5117.70 4668.34 100.25 o 15 1 0 7442.18 7168.24 116.88 o 16 1 0 0.60 -4.80 32.35 o 17 1 0 3413.07 3349.95 94.13 o 18 1 0 9223.37 9336.71 185.19 o 0 2 0 24083.94 24262.77 581.44 o 1 2 0 7753.49 8084.73 62.93 o 2 2 0 342.17 313.12 4.27 o 3 2 0 2254.86 2061.88 26.48 o 4 2 0 9513.79 10075.67 72.67 o 5 2 0 21538.38 22823.78 89.08 o 6 2 0 32153.19 33053.13 189.29 o 7 2 0 1478.97 1434.42 15.74 o 8 2 0 574.01 517.11 12.41 o 9 2 0 9525.73 9432.93 83.08 o 10 2 0 4662.16 4455.91 62.20 o 11 2 0 17456.65 18456.37 166.84 o 12 2 0 20198.48 21051.26 228.60 o 13 2 0 823.22 748.33 30.55 o 14 2 0 4753.41 4538.80 200.11 o 15 2 0 8454.00 7953.94 350.49 o 16 2 0 1491.41 1280.75 93.36 o 17 2 0 1831.82 1490.43 90.30 o 18 2 0 1996.51 1897.78 169.12 o 1 3 0 4111.35 4116.70 20.23 o 2 3 0 10223.82 11000.59 69.45 o 3 3 0 97683.10 104448.30 558.78 o 4 3 0 25605.77 26482.89 174.37 o 5 3 0 83.77 63.95 8.22 o 6 3 0 4410.89 4435.80 40.42 o 7 3 0 16447.05 18088.93 316.07 o 8 3 0 7445.75 6658.34 51.44 o 9 3 0 18650.65 18251.80 253.61 o 10 3 0 1293.68 1091.31 31.99 o 11 3 0 1111.75 921.89 34.60 o 12 3 0 12607.40 13214.35 226.65 o 13 3 0 3615.13 3211.26 51.28 o 14 3 0 16754.99 17053.76 731.20 o 15 3 0 1951.67 1795.51 116.32 o 16 3 0 277.01 237.44 40.40 o 17 3 0 400.43 306.17 57.78 o 18 3 0 7190.51 7513.40 330.97 o 0 4 0 36473.23 34690.46 430.00 o 1 4 0 26615.80 28119.91 185.07 o 2 4 0 2426.62 2211.63 14.00 o 3 4 0 8833.89 8769.34 78.74 o 4 4 0 7360.68 7424.27 59.76 o 5 4 0 37131.50 39583.30 202.68 o 6 4 0 43271.82 44772.87 448.76 o 7 4 0 9816.39 10507.75 121.05 o 8 4 0 1749.27 1602.50 30.15 o 9 4 0 7616.95 7352.07 133.72 o 10 4 0 2562.77 2403.89 40.16 o 11 4 0 7767.99 7487.00 131.33 o 12 4 0 6595.72 6365.39 68.96 o 13 4 0 263.86 208.71 21.94 o 14 4 0 8271.63 8431.78 210.06 o 15 4 0 2948.19 2816.55 228.43 o 16 4 0 744.17 679.78 49.79 o 17 4 0 1041.68 1031.00 118.61 o 18 4 0 76.36 5.46 37.86 o 1 5 0 14.00 19.97 2.97 o 2 5 0 29805.38 31481.03 195.98 o 3 5 0 27303.39 28927.45 195.85 o 4 5 0 5263.18 4845.76 27.06 o 5 5 0 1187.79 1189.76 30.04 o 6 5 0 4352.34 4155.98 72.02 o 7 5 0 7183.45 7459.07 91.24 o 8 5 0 54.52 36.70 11.46 o 9 5 0 9162.36 9219.74 110.90 o 10 5 0 2942.00 2876.09 58.10 o 11 5 0 822.22 635.65 27.31 o 12 5 0 3049.38 2888.73 49.04 o 13 5 0 1167.96 891.47 33.64 o 14 5 0 81.33 56.38 20.18 o 15 5 0 1457.19 1369.64 69.26 o 16 5 0 658.31 538.25 86.86 o 17 5 0 1502.95 1278.36 229.58 o 18 5 0 1233.61 1073.78 171.42 o 0 6 0 23176.75 25510.76 203.71 o 1 6 0 7854.15 7630.20 67.66 o 2 6 0 237.17 240.08 7.77 o 3 6 0 324.80 389.03 8.58 o 4 6 0 10470.57 11117.43 98.44 o 5 6 0 1070.46 1174.25 18.90 o 6 6 0 8477.41 8107.07 139.50 o 7 6 0 3968.88 3725.73 58.98 o 8 6 0 2013.47 1810.05 41.64 o 9 6 0 1052.65 885.79 27.39 o 10 6 0 3.30 23.65 13.68 o 11 6 0 7.23 43.32 15.90 o 12 6 0 583.29 436.87 26.65 o 13 6 0 2242.02 2070.66 45.77 o 14 6 0 520.75 437.01 29.35 o 15 6 0 845.99 830.22 51.57 o 16 6 0 449.04 387.72 50.51 o 17 6 0 457.43 378.68 51.27 o 18 6 0 143.30 124.17 42.79 o 1 7 0 5130.02 5290.17 79.36 o 2 7 0 7534.69 7930.90 73.30 o 3 7 0 3447.33 3609.04 22.99 o 4 7 0 99.88 46.79 5.44 o 5 7 0 5689.47 5952.59 41.40 o 6 7 0 213.77 149.41 12.99 o 7 7 0 16965.46 18997.30 105.70 o 8 7 0 0.55 4.17 11.25 o 9 7 0 3832.11 3683.87 48.77 o 10 7 0 1920.06 1659.78 36.48 o 11 7 0 3891.54 3706.25 87.62 o 12 7 0 42.60 13.49 16.93 o 13 7 0 823.00 653.11 31.78 o 14 7 0 1172.35 959.52 37.53 o 15 7 0 1319.64 1153.78 100.25 o 16 7 0 955.77 849.46 54.59 o 17 7 0 1005.89 899.20 113.26 o 18 7 0 163.79 107.90 41.55 o 0 8 0 9880.59 10240.50 270.23 o 1 8 0 21416.19 21840.18 186.35 o 2 8 0 2977.39 3005.53 32.28 o 3 8 0 1584.13 1429.99 16.12 o 4 8 0 3274.70 2960.84 24.65 o 5 8 0 753.59 700.63 13.14 o 6 8 0 17.10 19.49 6.85 o 7 8 0 2108.78 2044.32 55.12 o 8 8 0 5604.00 5294.48 56.63 o 9 8 0 258.69 187.97 17.68 o 10 8 0 144.25 146.38 18.02 o 11 8 0 341.31 297.20 22.95 o 12 8 0 283.44 205.63 22.53 o 13 8 0 2941.68 2794.51 95.82 o 14 8 0 2404.12 2167.93 49.66 o 15 8 0 42.69 34.60 29.22 o 16 8 0 22.62 30.12 33.43 o 17 8 0 439.24 420.55 39.92 o 1 9 0 8446.47 8904.40 111.47 o 2 9 0 6622.19 6891.68 91.89 o 3 9 0 488.69 557.69 14.28 o 4 9 0 8289.05 8774.86 92.12 o 5 9 0 13877.67 14233.74 105.73 o 6 9 0 1425.07 1160.34 16.87 o 7 9 0 1724.92 1258.22 21.50 o 8 9 0 579.88 465.03 22.76 o 9 9 0 1557.75 1368.90 39.87 o 10 9 0 3970.46 3783.01 53.70 o 11 9 0 2034.58 1854.27 62.06 o 12 9 0 1374.71 1282.71 37.72 o 13 9 0 4070.72 4042.66 62.64 o 14 9 0 13.36 16.90 21.33 o 15 9 0 44.81 66.52 24.10 o 16 9 0 925.17 901.17 132.01 o 17 9 0 198.87 134.84 53.57 o 0 10 0 926.98 940.07 25.92 o 1 10 0 571.40 473.90 14.77 o 2 10 0 15385.70 15816.25 72.30 o 3 10 0 191.41 114.88 8.82 o 4 10 0 6421.32 5998.56 96.68 o 5 10 0 191.90 260.08 11.09 o 6 10 0 11780.60 11462.70 178.48 o 7 10 0 1574.89 1378.19 19.64 o 8 10 0 2339.51 2096.82 38.59 o 9 10 0 2000.45 1787.26 44.84 o 10 10 0 4637.77 4556.34 75.00 o 11 10 0 1721.94 1510.03 56.94 o 12 10 0 1625.06 1370.16 39.27 o 13 10 0 1893.85 1677.07 47.05 o 14 10 0 1463.88 1325.18 43.14 o 15 10 0 4022.85 4189.44 69.87 o 16 10 0 1286.89 1169.26 61.03 o 17 10 0 2821.58 2905.33 89.55 o 1 11 0 14140.49 14957.80 117.75 o 2 11 0 18035.12 20134.69 86.99 o 3 11 0 28099.08 28904.27 252.82 o 4 11 0 56.82 34.67 7.68 o 5 11 0 5285.87 4728.19 37.34 o 6 11 0 7274.14 7394.56 79.96 o 7 11 0 2561.14 2089.98 23.80 o 8 11 0 2135.60 1829.87 42.76 o 9 11 0 10474.41 10426.28 202.80 o 10 11 0 1703.51 1371.73 36.55 o 11 11 0 30.74 33.93 17.75 o 12 11 0 2804.37 2733.29 52.59 o 13 11 0 1181.47 1036.63 38.15 o 14 11 0 4784.70 4836.73 72.48 o 15 11 0 797.72 754.24 56.99 o 16 11 0 850.36 761.42 58.92 o 17 11 0 68.24 90.99 40.20 o 0 12 0 18211.00 17757.20 118.70 o 1 12 0 1069.82 819.72 24.53 o 2 12 0 5392.09 5349.84 49.00 o 3 12 0 6723.51 7067.44 88.07 o 4 12 0 15840.51 16185.95 215.44 o 5 12 0 13082.39 13526.46 105.69 o 6 12 0 22260.63 23713.44 136.63 o 7 12 0 77.81 71.84 10.97 o 8 12 0 1381.26 1257.77 32.66 o 9 12 0 4336.64 4392.06 69.96 o 10 12 0 1449.77 1217.08 35.81 o 11 12 0 3325.14 3406.51 75.77 o 12 12 0 9304.71 9682.77 232.62 o 13 12 0 487.95 408.97 29.37 o 14 12 0 270.85 225.02 27.35 o 15 12 0 3764.71 3898.03 91.18 o 16 12 0 396.00 407.92 47.39 o 17 12 0 3481.99 3449.98 155.35 o 1 13 0 7491.74 7067.80 57.40 o 2 13 0 635.97 859.47 20.55 o 3 13 0 34759.30 36512.56 258.50 o 4 13 0 839.10 645.82 18.52 o 5 13 0 7935.94 8080.26 72.82 o 6 13 0 5612.16 5310.20 73.57 o 7 13 0 12376.23 13227.87 103.20 o 8 13 0 7441.43 7519.22 90.51 o 9 13 0 24865.77 25728.80 273.05 o 10 13 0 1.25 -1.17 16.97 o 11 13 0 79.47 34.18 19.06 o 12 13 0 14462.53 15382.63 216.21 o 13 13 0 107.34 81.46 23.21 o 14 13 0 4708.03 5005.00 195.40 o 15 13 0 1256.95 1317.68 46.86 o 16 13 0 702.62 691.53 54.83 o 0 14 0 79260.73 88622.66 490.27 o 1 14 0 11829.45 12713.66 97.24 o 2 14 0 146.02 75.95 10.70 o 3 14 0 1569.77 1458.74 30.46 o 4 14 0 2831.19 2526.45 66.67 o 5 14 0 6532.49 6597.90 50.13 o 6 14 0 26045.97 26392.99 192.84 o 7 14 0 479.19 389.39 19.22 o 8 14 0 1504.76 1294.66 28.01 o 9 14 0 12004.06 12211.62 102.46 o 10 14 0 6528.67 6508.82 134.77 o 11 14 0 4939.77 4719.44 67.87 o 12 14 0 8693.39 8874.46 104.49 o 13 14 0 4.90 39.66 22.02 o 14 14 0 7.34 3.42 22.53 o 15 14 0 6514.84 7454.63 121.64 o 16 14 0 623.79 589.63 40.45 o 1 15 0 2466.22 2217.57 42.19 o 2 15 0 8101.69 7273.29 100.43 o 3 15 0 32790.43 34231.13 156.34 o 4 15 0 3678.54 3240.92 53.55 o 5 15 0 985.05 800.74 20.90 o 6 15 0 4083.96 3549.78 57.30 o 7 15 0 461.22 402.65 20.52 o 8 15 0 18251.47 19295.33 212.76 o 9 15 0 21596.95 23126.56 148.32 o 10 15 0 1.12 25.76 18.37 o 11 15 0 50.53 45.81 20.39 o 12 15 0 7529.44 7649.31 116.86 o 13 15 0 2337.55 2264.83 53.55 o 14 15 0 2723.78 2704.20 64.57 o 15 15 0 1673.53 1666.75 52.33 o 16 15 0 0.06 29.93 28.35 o 0 16 0 51295.74 56659.16 270.01 o 1 16 0 10713.92 10976.98 83.56 o 2 16 0 2416.57 2196.36 32.60 o 3 16 0 290.40 264.99 27.04 o 4 16 0 4107.06 4034.01 43.63 o 5 16 0 7122.11 6967.63 110.60 o 6 16 0 11753.34 11476.12 109.75 o 7 16 0 435.24 350.43 20.58 o 8 16 0 13.17 11.53 13.29 o 9 16 0 1544.13 1376.09 39.74 o 10 16 0 1904.89 1696.34 44.16 o 11 16 0 9719.03 10089.96 101.84 o 12 16 0 4041.25 4223.33 68.84 o 13 16 0 374.17 286.70 29.78 o 14 16 0 1373.01 1238.24 58.10 o 15 16 0 2623.67 2589.32 61.84 o 1 17 0 995.14 1046.65 33.25 o 2 17 0 14737.18 15277.67 103.70 o 3 17 0 13938.28 14186.84 136.55 o 4 17 0 5055.37 5136.33 48.84 o 5 17 0 721.59 633.55 21.20 o 6 17 0 2800.47 2456.93 75.06 o 7 17 0 52.75 44.46 14.05 o 8 17 0 7415.93 7921.34 72.68 o 9 17 0 990.90 985.61 35.91 o 10 17 0 1625.59 1529.94 61.91 o 11 17 0 1304.40 1126.53 41.11 o 12 17 0 354.54 317.15 30.04 o 13 17 0 642.03 573.62 36.22 o 14 17 0 774.28 695.04 39.75 o 15 17 0 1008.51 964.36 45.04 o 0 18 0 7992.11 7770.94 87.00 o 1 18 0 4120.25 4157.76 45.14 o 2 18 0 2890.96 2757.88 37.72 o 3 18 0 174.57 188.79 19.76 o 4 18 0 203.37 173.37 15.05 o 5 18 0 3559.09 3502.10 45.85 o 6 18 0 5725.51 5441.30 129.59 o 7 18 0 4196.58 4216.96 92.87 o 8 18 0 7807.92 7907.10 169.22 o 9 18 0 710.23 564.22 31.62 o 10 18 0 50.46 58.02 21.86 o 11 18 0 4165.02 4153.78 82.74 o 12 18 0 2834.02 2859.80 60.52 o 13 18 0 3173.31 3242.02 118.08 o 14 18 0 2193.78 2228.37 89.58 o 1 19 0 353.82 410.29 19.89 o 2 19 0 1769.46 1550.51 31.60 o 3 19 0 8700.28 8774.45 67.80 o 4 19 0 5281.51 5242.25 52.26 o 5 19 0 6851.93 7029.15 71.97 o 6 19 0 1383.36 1162.48 28.04 o 7 19 0 198.66 127.84 17.37 o 8 19 0 794.27 682.84 33.31 o 9 19 0 1799.59 1635.34 45.17 o 10 19 0 8417.38 8909.47 98.24 o 11 19 0 3344.02 3393.45 67.24 o 12 19 0 3794.10 3632.45 67.75 o 13 19 0 822.99 681.15 39.37 o 14 19 0 22.35 47.41 27.46 o 0 20 0 2854.00 2987.70 61.72 o 1 20 0 9566.14 10211.99 73.70 o 2 20 0 8774.00 9032.29 107.12 o 3 20 0 45.19 49.55 13.57 o 4 20 0 4244.75 3923.58 72.90 o 5 20 0 710.29 554.69 23.46 o 6 20 0 4813.69 4744.94 70.96 o 7 20 0 4054.27 4129.23 85.55 o 8 20 0 2066.57 1974.27 60.09 o 9 20 0 2233.13 2056.22 50.60 o 10 20 0 432.33 375.04 31.58 o 11 20 0 332.19 276.31 29.97 o 12 20 0 1648.26 1370.37 50.48 o 13 20 0 2449.53 2681.50 110.57 o 1 21 0 5036.51 5265.95 54.06 o 2 21 0 814.98 927.78 26.73 o 3 21 0 3718.81 3457.99 45.26 o 4 21 0 4289.57 4210.17 59.51 o 5 21 0 8869.50 9045.35 72.09 o 6 21 0 2422.55 2366.15 39.76 o 7 21 0 3409.11 3427.37 118.08 o 8 21 0 735.82 647.73 34.73 o 9 21 0 1408.34 1210.53 42.42 o 10 21 0 4141.85 4644.60 90.35 o 11 21 0 2221.68 2566.20 59.76 o 12 21 0 201.59 129.03 28.46 o 13 21 0 112.13 101.50 29.25 o 0 22 0 9.01 -3.80 18.51 o 1 22 0 6556.62 6638.21 113.28 o 2 22 0 2657.34 2828.82 41.92 o 3 22 0 105.50 80.84 16.88 o 4 22 0 3263.87 3388.51 46.01 o 5 22 0 1956.06 1641.00 34.49 o 6 22 0 4.11 23.13 14.46 o 7 22 0 7252.47 7902.70 245.85 o 8 22 0 5479.75 5880.38 82.47 o 9 22 0 1.95 -0.62 21.86 o 10 22 0 865.96 829.77 40.33 o 11 22 0 793.20 677.51 39.89 o 12 22 0 130.28 83.58 28.19 o 1 23 0 13953.99 14915.57 134.38 o 2 23 0 1175.65 1127.12 29.87 o 3 23 0 1373.04 1165.21 30.52 o 4 23 0 5785.03 5952.65 60.71 o 5 23 0 12649.35 14020.38 94.58 o 6 23 0 43.77 30.37 15.39 o 7 23 0 2758.97 2839.26 59.67 o 8 23 0 342.23 292.70 30.59 o 9 23 0 2.88 -2.89 23.35 o 10 23 0 5352.33 6236.07 90.06 o 11 23 0 3043.35 3400.42 112.11 o 0 24 0 152.80 97.37 23.28 o 1 24 0 948.53 1272.47 33.94 o 2 24 0 4285.21 4779.47 99.70 o 3 24 0 162.34 121.99 17.27 o 4 24 0 2515.24 2778.73 44.02 o 5 24 0 3324.07 3174.45 46.97 o 6 24 0 385.22 361.74 31.54 o 7 24 0 5340.40 5738.73 83.74 o 8 24 0 7301.02 8249.91 226.67 o 9 24 0 186.97 201.17 30.02 o 10 24 0 125.04 163.76 30.19 o 11 24 0 289.64 253.25 33.45 o 1 25 0 2670.50 2835.90 44.23 o 2 25 0 299.49 312.96 21.17 o 3 25 0 1480.90 1279.05 33.06 o 4 25 0 1871.49 1926.78 38.49 o 5 25 0 2214.10 2508.68 43.31 o 6 25 0 63.14 44.90 23.62 o 7 25 0 958.56 1059.02 44.07 o 8 25 0 575.65 485.00 37.01 o 9 25 0 7.44 -5.99 25.94 o 10 25 0 1828.23 1898.49 57.79 o 0 26 0 1845.75 1591.60 50.56 o 1 26 0 102.45 213.41 20.01 o 2 26 0 5210.72 5469.32 60.80 o 3 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