#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:24:24 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181165 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/44/2224455.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_2224455_Fobs loop_ _publ_author_name 'Gainsford, Graeme J.' 'Bhuiyan, M. Delower H.' 'Kay, Andrew J.' _publ_section_title ; 5-(4-Cyano-5-dicyanomethylene-2,2-dimethyl-2,5-dihydro-3-furyl)-3-(1-methyl-1,4-dihydropyridin-4-ylidene)pent-4-enyl 3,5-bis(benzyloxy)benzoate acetonitrile 0.25-solvate: a synchrotron radiation study ; _journal_coeditor_code SJ2693 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3261 _journal_page_last o3262 _journal_volume 65 _journal_year 2009 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 108.614 _cell_angle_gamma 90.000 _cell_length_a 29.3739 _cell_length_b 15.8250 _cell_length_c 16.3170 _exptl_crystal_F_000 2892.00 _reflns_d_resolution_high 0.8818 _cod_data_source_file sj2693Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' aske in C2/c AUSSY Feb 6th, 2009 NOV 2009 FINAL' _shelx_refln_list_code 4 _shelx_f_calc_maximum 293.83 _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, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -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 0.23 48.18 8.58 o 12 0 0 1991.59 1534.44 66.89 o 14 0 0 1899.25 2317.23 80.50 o 16 0 0 25055.88 26369.24 801.29 o 18 0 0 11666.29 12472.05 385.46 o 20 0 0 1423.18 1747.30 82.20 o 22 0 0 55.57 25.42 76.90 o 24 0 0 527.29 682.79 92.20 o 26 0 0 834.52 1581.63 136.16 o 28 0 0 2.07 120.21 88.10 o 30 0 0 59.09 217.68 102.61 o 3 1 0 30.66 197.60 10.22 o 5 1 0 27840.75 27344.09 637.04 o 7 1 0 5939.27 5008.09 110.34 o 9 1 0 134.48 214.67 20.48 o 11 1 0 8650.16 7576.44 166.01 o 13 1 0 1647.37 1508.73 42.61 o 15 1 0 4756.77 4480.07 102.02 o 17 1 0 3.88 87.87 36.76 o 19 1 0 119.50 122.47 40.17 o 21 1 0 2934.13 3608.04 100.49 o 23 1 0 1140.62 1249.81 54.35 o 25 1 0 127.10 207.34 61.50 o 27 1 0 10.66 144.07 59.48 o 29 1 0 143.10 17.16 70.95 o 31 1 0 2.00 -18.35 81.85 o 0 2 0 35821.39 38288.53 1155.33 o 2 2 0 2202.48 1523.53 40.75 o 4 2 0 581.65 831.91 23.04 o 6 2 0 5561.76 5103.94 127.73 o 8 2 0 9.26 4.48 17.84 o 10 2 0 4189.57 3550.97 80.68 o 12 2 0 2.18 13.92 22.12 o 14 2 0 253.97 348.02 26.12 o 16 2 0 2189.61 2291.07 74.07 o 18 2 0 55.49 60.54 37.55 o 20 2 0 2947.86 3185.92 85.64 o 22 2 0 441.68 637.78 56.78 o 24 2 0 1.18 -21.12 51.35 o 26 2 0 925.04 988.97 67.50 o 28 2 0 40.98 8.01 71.63 o 30 2 0 1.10 -99.47 81.38 o 1 3 0 15141.49 12679.43 296.92 o 3 3 0 35845.50 39605.66 872.01 o 5 3 0 16741.37 17272.72 449.04 o 7 3 0 7675.03 6136.94 134.54 o 9 3 0 20.06 23.15 27.23 o 11 3 0 2431.57 2460.91 73.44 o 13 3 0 20.35 39.49 23.66 o 15 3 0 82.41 27.34 26.29 o 17 3 0 84.35 133.42 45.91 o 19 3 0 1657.45 2172.29 70.57 o 21 3 0 163.23 201.97 52.07 o 23 3 0 37.92 2.13 57.17 o 25 3 0 276.41 297.05 65.50 o 27 3 0 1.42 100.26 69.12 o 29 3 0 8.06 42.62 76.24 o 31 3 0 272.70 350.96 82.37 o 0 4 0 529.54 491.74 39.44 o 2 4 0 56.58 45.91 14.74 o 4 4 0 942.18 696.45 22.80 o 6 4 0 2126.63 1837.17 45.22 o 8 4 0 498.47 576.68 24.98 o 10 4 0 7046.71 6630.89 168.43 o 12 4 0 2014.44 1795.74 47.25 o 14 4 0 1311.34 1334.15 41.42 o 16 4 0 320.91 408.79 37.78 o 18 4 0 5293.20 5847.16 140.03 o 20 4 0 549.78 677.88 55.89 o 22 4 0 1143.75 1368.59 67.95 o 24 4 0 244.88 295.55 55.05 o 26 4 0 1230.60 1429.76 97.88 o 28 4 0 2565.15 3011.97 111.95 o 30 4 0 19.33 51.51 88.46 o 1 5 0 2873.94 2485.89 57.88 o 3 5 0 27790.60 25451.52 545.17 o 5 5 0 1245.53 1627.02 41.45 o 7 5 0 3660.40 2795.39 65.52 o 9 5 0 2484.37 2020.90 51.14 o 11 5 0 1.28 38.02 22.29 o 13 5 0 15.44 6.66 25.46 o 15 5 0 0.77 -12.08 38.04 o 17 5 0 441.21 508.69 44.01 o 19 5 0 787.25 812.54 50.15 o 21 5 0 990.84 1029.07 59.94 o 23 5 0 1424.56 1694.46 76.65 o 25 5 0 303.90 369.11 66.07 o 27 5 0 80.88 168.71 71.42 o 29 5 0 41.66 -20.66 75.39 o 0 6 0 1110.70 1064.00 44.10 o 2 6 0 2115.09 1535.28 50.62 o 4 6 0 3908.14 3998.28 90.22 o 6 6 0 861.97 751.83 32.10 o 8 6 0 3697.62 3306.55 123.02 o 10 6 0 159.00 230.22 31.18 o 12 6 0 976.22 1076.11 53.61 o 14 6 0 1607.57 1613.59 54.68 o 16 6 0 322.15 476.90 39.20 o 18 6 0 4842.64 5134.12 122.24 o 20 6 0 777.27 892.85 72.33 o 22 6 0 28.46 8.47 53.89 o 24 6 0 587.48 565.84 65.81 o 26 6 0 183.50 155.44 71.10 o 28 6 0 6.73 22.60 78.31 o 1 7 0 4538.28 4386.23 98.83 o 3 7 0 39830.87 46376.45 1556.55 o 5 7 0 3972.99 3339.85 77.53 o 7 7 0 211.07 261.83 22.86 o 9 7 0 1343.95 1484.55 41.62 o 11 7 0 3035.16 3785.82 90.12 o 13 7 0 795.68 892.42 41.65 o 15 7 0 915.88 981.09 43.47 o 17 7 0 647.49 680.14 50.22 o 19 7 0 3570.62 3648.07 105.42 o 21 7 0 77.53 22.46 50.94 o 23 7 0 4036.39 4354.80 126.17 o 25 7 0 277.30 420.07 68.91 o 27 7 0 201.51 81.36 75.34 o 29 7 0 306.46 368.14 87.57 o 0 8 0 8472.04 9472.96 292.17 o 2 8 0 3913.37 4127.86 94.17 o 4 8 0 10079.56 10061.38 219.23 o 6 8 0 0.05 -9.98 23.30 o 8 8 0 0.00 -17.63 30.55 o 10 8 0 2814.54 2535.33 66.61 o 12 8 0 1654.60 1912.63 65.36 o 14 8 0 0.54 -24.96 37.49 o 16 8 0 1895.69 1805.85 71.35 o 18 8 0 95.71 118.11 45.72 o 20 8 0 1726.04 1735.47 66.50 o 22 8 0 1616.37 1451.50 140.55 o 24 8 0 36.74 1.35 66.06 o 26 8 0 516.20 619.28 73.25 o 28 8 0 939.40 875.69 92.59 o 1 9 0 1932.69 1802.21 47.77 o 3 9 0 4236.44 4521.15 110.12 o 5 9 0 4689.99 4748.99 135.98 o 7 9 0 486.61 637.61 32.80 o 9 9 0 1399.58 1394.80 44.80 o 11 9 0 217.95 225.36 45.58 o 13 9 0 156.79 229.64 37.27 o 15 9 0 1015.98 1075.31 76.00 o 17 9 0 4813.57 4801.67 134.40 o 19 9 0 4198.84 4381.00 123.16 o 21 9 0 734.31 594.94 56.17 o 23 9 0 2066.69 2140.69 139.32 o 25 9 0 89.03 118.22 69.42 o 27 9 0 477.30 489.93 86.93 o 0 10 0 426.56 498.32 49.53 o 2 10 0 8830.27 9056.17 198.26 o 4 10 0 442.86 587.75 44.21 o 6 10 0 33.40 -3.97 28.71 o 8 10 0 2492.05 2621.00 74.00 o 10 10 0 1481.50 1396.04 48.21 o 12 10 0 4158.14 4418.80 107.30 o 14 10 0 568.62 593.94 44.94 o 16 10 0 1614.27 1532.13 102.74 o 18 10 0 29.60 -63.02 50.11 o 20 10 0 0.03 -72.13 59.14 o 22 10 0 1134.65 1075.88 79.31 o 24 10 0 517.65 510.15 72.44 o 26 10 0 41.21 -10.84 85.64 o 1 11 0 443.02 532.76 31.99 o 3 11 0 838.13 702.70 35.07 o 5 11 0 2392.72 2237.08 61.06 o 7 11 0 16.73 12.85 32.80 o 9 11 0 1330.18 1311.39 69.33 o 11 11 0 1313.41 1227.26 49.73 o 13 11 0 44.15 54.29 41.39 o 15 11 0 502.39 572.34 48.85 o 17 11 0 799.85 763.50 53.13 o 19 11 0 14.26 -29.50 57.11 o 21 11 0 840.87 722.27 68.03 o 23 11 0 527.89 540.97 82.14 o 0 12 0 3350.51 3681.91 124.81 o 2 12 0 6597.22 5972.21 135.12 o 4 12 0 4900.83 4946.43 127.23 o 6 12 0 0.12 32.72 34.07 o 8 12 0 177.15 217.60 65.86 o 10 12 0 29.92 -20.76 40.34 o 12 12 0 114.95 136.87 43.08 o 14 12 0 16.99 -2.55 50.65 o 16 12 0 861.37 923.79 59.49 o 18 12 0 18.76 112.86 59.90 o 20 12 0 1128.53 913.04 68.03 o 22 12 0 3671.68 3500.08 148.08 o 1 13 0 469.35 549.34 43.49 o 3 13 0 6874.55 7081.59 159.32 o 5 13 0 357.64 381.31 37.75 o 7 13 0 9566.41 9805.74 305.03 o 9 13 0 5608.97 5447.20 160.57 o 11 13 0 81.02 53.89 45.84 o 13 13 0 2833.30 2731.71 180.75 o 15 13 0 1017.11 1154.29 61.20 o 17 13 0 3.32 -36.78 56.60 o 19 13 0 545.97 454.21 65.10 o 21 13 0 124.42 106.14 103.58 o 0 14 0 2738.90 3416.60 121.54 o 2 14 0 11848.39 11458.17 268.92 o 4 14 0 486.93 464.77 42.19 o 6 14 0 129.24 168.44 42.44 o 8 14 0 145.24 293.50 62.49 o 10 14 0 182.65 228.31 44.97 o 12 14 0 209.79 280.16 60.63 o 14 14 0 45.33 160.84 71.72 o 16 14 0 772.96 784.20 78.99 o 18 14 0 1504.87 1195.16 112.04 o 1 15 0 308.35 229.84 42.46 o 3 15 0 71.45 16.02 41.44 o 5 15 0 849.75 845.41 55.60 o 7 15 0 214.66 227.61 51.17 o 9 15 0 1829.29 2002.84 99.65 o 11 15 0 18.04 4.57 53.41 o 13 15 0 3.97 2.54 59.99 o 15 15 0 9.26 30.58 71.30 o 17 15 0 98.30 239.33 104.33 o 0 16 0 915.72 946.25 69.92 o 2 16 0 1922.34 2144.05 69.85 o 4 16 0 119.52 1.69 47.72 o 6 16 0 250.19 225.01 60.33 o 8 16 0 35.91 96.44 54.59 o 10 16 0 618.49 619.08 65.71 o 12 16 0 12.29 48.22 59.34 o 14 16 0 110.02 32.72 89.02 o 1 17 0 4.55 10.01 50.12 o 3 17 0 1027.47 985.12 59.68 o 5 17 0 796.03 859.61 58.33 o 7 17 0 59.04 82.35 62.81 o 9 17 0 3.58 84.34 90.81 o -31 1 1 137.26 124.29 85.81 o -29 1 1 235.13 230.81 68.81 o -27 1 1 50.03 25.27 59.58 o -25 1 1 226.35 228.98 55.32 o -23 1 1 101.57 87.13 47.95 o -21 1 1 100.81 166.59 42.87 o -19 1 1 3339.67 3027.62 78.40 o -17 1 1 9588.36 9501.56 209.55 o -15 1 1 3.35 25.55 24.66 o -13 1 1 1486.03 1422.24 42.39 o -11 1 1 9605.66 9945.53 214.89 o -9 1 1 14736.37 14167.69 304.70 o -7 1 1 28718.13 30991.91 661.81 o -5 1 1 30797.39 27813.14 655.09 o -3 1 1 2793.45 2335.47 54.16 o -1 1 1 30734.47 35587.36 759.38 o 3 1 1 28042.81 31485.76 785.16 o 5 1 1 12518.03 13431.93 333.55 o 7 1 1 66404.43 81950.55 2473.96 o 9 1 1 3772.45 3831.12 105.12 o 11 1 1 1459.21 1856.11 48.75 o 13 1 1 15655.54 15246.74 329.27 o 15 1 1 10955.63 11389.87 247.78 o 17 1 1 1817.01 2389.27 71.95 o 19 1 1 265.42 460.94 45.43 o 21 1 1 390.87 657.41 52.64 o 23 1 1 526.54 715.49 69.72 o 25 1 1 28.85 86.38 51.70 o 27 1 1 159.27 193.34 65.36 o 29 1 1 253.58 328.34 78.06 o -30 2 1 3.34 56.67 72.00 o -28 2 1 624.17 749.45 79.67 o -26 2 1 562.22 668.37 63.02 o -24 2 1 309.42 476.64 56.21 o -22 2 1 1243.21 1391.10 74.06 o -20 2 1 924.62 1029.12 49.07 o -18 2 1 16464.05 18804.67 409.10 o -16 2 1 0.36 41.27 27.79 o -14 2 1 8507.12 7882.12 172.57 o -12 2 1 707.12 587.69 25.59 o -10 2 1 40.80 97.78 18.90 o -8 2 1 4693.71 4286.89 101.32 o -6 2 1 24065.70 23574.59 503.56 o -4 2 1 1471.90 803.61 22.33 o -2 2 1 18068.24 17021.51 388.69 o 0 2 1 54180.91 69074.12 1673.89 o 2 2 1 18960.79 16818.19 536.76 o 4 2 1 36653.07 39791.39 994.49 o 6 2 1 30619.86 30217.98 767.17 o 8 2 1 25920.19 23687.87 507.98 o 10 2 1 9029.35 8595.56 199.89 o 12 2 1 868.81 901.44 34.20 o 14 2 1 1963.15 2197.99 71.49 o 16 2 1 412.19 683.95 49.94 o 18 2 1 823.44 881.62 47.40 o 20 2 1 1635.66 1683.34 60.45 o 22 2 1 16.19 -4.38 50.89 o 24 2 1 1200.41 1389.62 73.33 o 26 2 1 8.18 -2.02 58.58 o 28 2 1 17.37 -15.77 73.16 o 30 2 1 98.50 85.99 89.82 o -31 3 1 36.18 -1.30 85.96 o -29 3 1 252.22 460.43 79.89 o -27 3 1 6.78 30.52 67.68 o -25 3 1 183.51 306.31 59.83 o -23 3 1 117.21 167.73 51.02 o -21 3 1 486.66 650.72 64.23 o -19 3 1 150.83 131.06 44.64 o -17 3 1 1197.34 1158.11 49.67 o -15 3 1 1322.69 1391.22 44.18 o -13 3 1 14912.77 13784.53 445.71 o -11 3 1 6200.68 5588.29 123.43 o -9 3 1 101.73 57.07 17.10 o -7 3 1 13115.49 11899.90 265.45 o -5 3 1 825.19 701.80 21.21 o -1 3 1 303.14 230.76 13.53 o 1 3 1 36970.67 38646.40 1189.88 o 3 3 1 142.93 48.56 15.46 o 5 3 1 2678.28 1800.63 44.16 o 7 3 1 1755.50 1601.89 50.19 o 9 3 1 473.56 370.64 22.41 o 11 3 1 1.44 21.12 21.63 o 13 3 1 13333.55 13229.46 286.19 o 15 3 1 115.55 108.75 34.11 o 17 3 1 133.96 216.95 43.58 o 19 3 1 1649.19 1933.60 72.12 o 21 3 1 60.29 60.26 51.32 o 23 3 1 1581.21 1861.54 98.83 o 25 3 1 50.21 51.95 61.87 o 27 3 1 129.81 112.73 72.44 o 29 3 1 0.50 -112.87 75.24 o -30 4 1 10.11 -23.21 84.05 o -28 4 1 255.60 472.11 78.65 o -26 4 1 930.61 908.39 67.21 o -24 4 1 5.36 -69.03 69.18 o -22 4 1 3639.05 4080.78 122.31 o -20 4 1 43.10 87.44 46.11 o -18 4 1 834.49 878.48 44.97 o -16 4 1 4626.62 5565.17 127.84 o -14 4 1 503.80 542.39 35.74 o -12 4 1 3141.23 2550.70 70.44 o -10 4 1 527.80 786.15 33.10 o -8 4 1 1151.89 1238.54 33.91 o -6 4 1 8002.81 8700.16 188.59 o -4 4 1 1.15 -8.91 14.87 o -2 4 1 3853.45 2875.95 77.97 o 0 4 1 27451.62 25358.73 631.98 o 2 4 1 82.13 235.01 17.31 o 4 4 1 909.27 569.78 22.15 o 6 4 1 4968.01 5409.14 137.86 o 8 4 1 904.91 891.43 57.16 o 10 4 1 952.86 1008.29 33.57 o 12 4 1 151.61 79.18 24.03 o 14 4 1 194.87 157.97 36.72 o 16 4 1 24.27 41.16 39.53 o 18 4 1 2221.79 2314.17 77.02 o 20 4 1 0.28 7.98 57.30 o 22 4 1 390.67 490.01 55.83 o 24 4 1 3.15 6.66 61.34 o 26 4 1 325.70 594.36 63.82 o 28 4 1 1002.84 1122.83 81.03 o 30 4 1 18.77 -108.01 87.69 o -29 5 1 393.84 480.11 79.64 o -27 5 1 319.39 313.51 68.63 o -25 5 1 3.63 -40.51 60.80 o -23 5 1 1694.49 1824.85 72.60 o -21 5 1 156.19 142.64 51.59 o -19 5 1 1148.57 1135.75 64.24 o -17 5 1 927.07 1014.84 45.11 o -15 5 1 9576.39 9994.87 220.01 o -13 5 1 3523.67 3566.36 82.36 o -11 5 1 106.40 115.08 23.08 o -9 5 1 304.60 360.19 21.05 o -7 5 1 3164.65 3007.35 69.67 o -5 5 1 415.94 272.33 18.26 o -3 5 1 18543.84 18749.68 402.28 o -1 5 1 31204.95 30834.51 659.38 o 1 5 1 6360.22 6329.70 138.61 o 3 5 1 4390.16 4116.51 92.43 o 5 5 1 29470.73 27936.96 597.86 o 7 5 1 16895.46 15264.00 341.56 o 9 5 1 20367.95 19850.59 492.61 o 11 5 1 275.69 324.07 25.74 o 13 5 1 221.20 258.41 35.38 o 15 5 1 4208.69 4423.30 106.14 o 17 5 1 476.17 605.98 57.81 o 19 5 1 286.39 432.58 51.56 o 21 5 1 699.39 950.08 59.86 o 23 5 1 12.61 -99.10 66.07 o 25 5 1 111.60 164.77 63.79 o 27 5 1 118.25 133.07 70.12 o 29 5 1 19.80 -8.19 91.32 o -30 6 1 136.31 70.09 83.51 o -28 6 1 136.38 317.99 79.28 o -26 6 1 263.01 131.20 65.41 o -24 6 1 735.39 733.63 60.36 o -22 6 1 630.04 579.83 52.46 o -20 6 1 157.42 151.43 43.48 o -18 6 1 1115.78 1082.94 47.82 o -16 6 1 10005.26 9366.86 207.11 o -14 6 1 808.43 986.50 40.82 o -12 6 1 1555.40 1236.55 68.56 o -10 6 1 2510.95 2724.97 69.09 o -8 6 1 533.62 783.74 31.90 o -6 6 1 19326.34 21688.86 593.35 o -4 6 1 754.20 944.92 35.32 o -2 6 1 20448.80 21445.19 460.60 o 0 6 1 8776.81 7612.75 166.51 o 2 6 1 5204.44 5253.24 116.62 o 4 6 1 7576.57 8078.36 176.31 o 6 6 1 4465.19 3411.78 79.08 o 8 6 1 40.79 54.73 29.97 o 10 6 1 1.28 14.25 25.75 o 12 6 1 2069.60 2557.72 66.01 o 14 6 1 1150.10 1216.74 47.73 o 16 6 1 40.50 34.69 40.01 o 18 6 1 1161.73 1173.52 57.05 o 20 6 1 1415.42 1661.02 63.35 o 22 6 1 26.83 49.67 58.54 o 24 6 1 803.92 911.03 72.89 o 26 6 1 143.34 98.07 76.04 o 28 6 1 574.41 324.62 84.17 o -29 7 1 50.83 146.80 85.07 o -27 7 1 173.29 207.37 72.77 o -25 7 1 2667.65 2764.79 91.46 o -23 7 1 518.78 666.13 58.02 o -21 7 1 0.02 -75.90 50.60 o -19 7 1 213.82 307.48 46.70 o -17 7 1 1533.18 1357.12 51.59 o -15 7 1 64.93 124.11 33.89 o -13 7 1 856.58 842.59 38.10 o -11 7 1 763.83 919.55 37.27 o -9 7 1 9255.10 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