#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:07:06 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180824 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/55/2015579.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_2015579_Fobs loop_ _publ_author_name 'Cobo, Debora' 'Quiroga, Jairo' 'Torre, Jos\'e M. de la' 'Cobo, Justo' 'Low, John N.' 'Glidewell, Christopher' _publ_section_title ; Three substituted (E)-3-aryl-2-(thienyl)acrylonitriles: isolated molecules, simple hydrogen-bonded chains and hydrogen-bonded sheets ; _journal_coeditor_code SK3037 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o550 _journal_page_last o553 _journal_volume 62 _journal_year 2006 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 96.877 _cell_angle_gamma 90.000 _cell_length_a 3.8557 _cell_length_b 24.0484 _cell_length_c 12.5466 _exptl_crystal_F_000 576.00 _reflns_d_resolution_high 0.7691 _cod_data_source_file sk3037IIsup3.hkl _cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' 2006jtr0067 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 193.74 _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+1/2, -z+1/2' '-x, -y, -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 3548.53 3442.19 98.91 o 4 0 0 988.20 966.21 63.74 o 1 1 0 5799.65 5817.64 74.19 o 2 1 0 601.59 660.59 18.12 o 3 1 0 4777.63 4830.56 64.90 o 4 1 0 142.60 140.91 14.43 o 1 2 0 7496.18 7617.87 99.50 o 2 2 0 3344.84 3480.52 58.22 o 3 2 0 240.51 247.40 14.25 o 4 2 0 578.25 601.41 22.39 o 1 3 0 3521.22 3517.18 54.17 o 2 3 0 177.64 165.72 10.73 o 3 3 0 2369.23 2406.52 39.89 o 4 3 0 13.54 44.02 13.21 o 0 4 0 1258.22 1281.84 105.25 o 1 4 0 749.44 748.02 18.40 o 2 4 0 29.10 43.29 7.77 o 3 4 0 105.54 114.35 8.49 o 4 4 0 777.55 794.84 32.06 o 1 5 0 1102.42 1024.27 18.00 o 2 5 0 31.97 21.14 5.42 o 3 5 0 2444.87 2427.95 38.96 o 4 5 0 123.75 119.22 20.24 o 0 6 0 6079.23 6152.28 125.60 o 1 6 0 2343.79 2324.98 41.80 o 2 6 0 3013.83 2941.81 42.95 o 3 6 0 0.11 9.61 6.38 o 4 6 0 222.79 236.77 17.99 o 1 7 0 6165.69 6221.18 104.54 o 2 7 0 150.43 159.39 20.24 o 3 7 0 4413.78 4418.64 58.21 o 4 7 0 263.17 277.18 22.12 o 0 8 0 11688.24 11581.07 213.37 o 1 8 0 126.03 120.75 4.31 o 2 8 0 1081.07 1045.45 21.15 o 3 8 0 66.17 67.86 8.72 o 4 8 0 724.62 686.47 31.46 o 1 9 0 48.65 39.27 4.99 o 2 9 0 331.09 361.77 18.32 o 3 9 0 4086.09 4233.32 68.85 o 4 9 0 34.57 36.98 15.41 o 0 10 0 3135.25 2937.90 46.68 o 1 10 0 2285.36 2443.67 35.21 o 2 10 0 9.15 13.74 5.57 o 3 10 0 7.58 10.00 8.16 o 4 10 0 726.06 756.88 32.72 o 1 11 0 4488.49 4705.79 70.49 o 2 11 0 707.67 712.45 15.55 o 3 11 0 1802.92 1792.11 34.96 o 4 11 0 3.72 16.88 16.70 o 0 12 0 13340.55 14547.56 290.50 o 1 12 0 3880.89 3986.42 55.96 o 2 12 0 2253.03 2279.07 33.85 o 3 12 0 104.36 96.05 5.10 o 4 12 0 251.12 258.07 28.05 o 1 13 0 1991.94 1976.44 31.92 o 2 13 0 2316.16 2374.42 42.64 o 3 13 0 2937.29 3047.72 71.04 o 4 13 0 4.14 0.62 23.11 o 0 14 0 13870.22 15061.61 310.44 o 1 14 0 575.48 552.20 13.53 o 2 14 0 2620.23 2568.57 42.27 o 3 14 0 507.87 527.76 20.02 o 4 14 0 41.97 53.61 27.00 o 1 15 0 1645.57 1610.22 24.55 o 2 15 0 13.08 25.66 10.21 o 3 15 0 1240.26 1246.32 34.89 o 4 15 0 91.37 90.06 28.06 o 0 16 0 596.66 566.34 26.28 o 1 16 0 133.94 146.39 6.89 o 2 16 0 78.85 86.53 14.69 o 3 16 0 110.28 110.19 15.35 o 4 16 0 292.22 271.47 31.53 o 1 17 0 593.90 590.59 18.85 o 2 17 0 36.58 28.84 10.01 o 3 17 0 332.18 365.50 19.44 o 4 17 0 178.51 136.81 30.98 o 0 18 0 5746.34 5907.80 132.47 o 1 18 0 1536.01 1584.96 39.34 o 2 18 0 34.34 20.72 10.42 o 3 18 0 2.46 20.08 12.42 o 4 18 0 709.27 670.43 57.67 o 1 19 0 40.97 50.95 21.91 o 2 19 0 1518.95 1525.96 43.59 o 3 19 0 1099.61 1150.77 39.24 o 0 20 0 2183.71 2146.39 190.36 o 1 20 0 798.42 790.77 46.23 o 2 20 0 1538.95 1642.92 52.00 o 3 20 0 198.49 198.21 19.96 o 1 21 0 1534.33 1540.78 67.65 o 2 21 0 1734.90 1727.79 59.65 o 3 21 0 1286.65 1305.75 45.99 o 0 22 0 1287.63 1167.72 277.90 o 1 22 0 255.95 227.97 27.17 o 2 22 0 138.86 138.13 14.59 o 3 22 0 170.89 192.13 24.07 o 1 23 0 115.75 125.91 15.78 o 2 23 0 251.99 254.62 34.56 o 3 23 0 508.91 530.71 41.10 o 0 24 0 46.89 33.61 55.63 o 1 24 0 913.65 959.66 62.65 o 2 24 0 132.37 156.91 38.61 o 3 24 0 40.00 37.91 80.69 o 1 25 0 326.44 367.72 53.64 o 2 25 0 348.73 361.79 30.35 o 0 26 0 1585.63 1694.09 109.36 o 1 26 0 1012.84 1034.76 81.79 o 2 26 0 314.97 296.43 34.23 o 1 27 0 21.16 43.35 24.93 o 2 27 0 410.98 405.13 36.52 o 1 28 0 158.97 109.66 29.91 o 2 28 0 31.22 16.70 30.09 o 1 29 0 376.08 357.63 48.21 o 0 30 0 70.28 77.37 57.14 o 1 30 0 147.45 216.23 50.02 o -5 0 1 75.49 107.73 39.35 o -3 0 1 517.55 502.16 19.15 o -1 0 1 3209.39 3337.46 48.17 o 1 0 1 37534.06 41194.88 761.02 o 3 0 1 1878.63 1781.74 66.78 o -4 1 1 80.45 59.97 14.33 o -3 1 1 82.02 86.70 14.37 o -2 1 1 5110.13 4992.55 66.00 o -1 1 1 337.34 343.81 5.69 o 1 1 1 25595.36 27786.46 362.44 o 2 1 1 7775.54 7939.37 112.94 o 3 1 1 23.53 34.64 28.76 o 4 1 1 1971.59 2076.52 61.49 o -4 2 1 99.78 77.11 15.24 o -3 2 1 1487.49 1543.36 32.12 o -2 2 1 88.32 109.46 7.24 o -1 2 1 7737.38 7654.78 114.17 o 0 2 1 478.86 170.13 34.05 o 1 2 1 7429.34 7234.43 90.40 o 2 2 1 1542.05 1630.80 28.94 o 3 2 1 489.85 461.71 18.60 o 4 2 1 2.63 -3.12 31.31 o -4 3 1 1008.89 1048.18 27.54 o -3 3 1 206.67 189.79 37.57 o -2 3 1 14081.10 14154.54 193.69 o -1 3 1 84.48 83.75 3.84 o 0 3 1 4634.91 2774.63 92.18 o 1 3 1 168.31 148.92 6.38 o 2 3 1 1960.56 1907.90 34.49 o 3 3 1 559.89 549.22 16.27 o 4 3 1 868.42 867.42 29.96 o -4 4 1 1.94 24.94 12.45 o -3 4 1 1555.71 1540.82 34.57 o -2 4 1 662.54 691.79 10.50 o -1 4 1 10922.47 11243.76 122.97 o 0 4 1 138.90 136.46 4.49 o 1 4 1 13894.65 14381.15 254.73 o 2 4 1 57.07 53.65 6.18 o 3 4 1 42.12 61.22 13.20 o 4 4 1 0.38 22.06 14.65 o -4 5 1 804.70 767.70 29.55 o -3 5 1 8.85 6.66 10.88 o -2 5 1 4740.19 4578.13 71.66 o -1 5 1 457.11 446.57 9.95 o 0 5 1 3894.39 3817.51 48.89 o 1 5 1 38.94 44.44 9.98 o 2 5 1 1496.80 1459.86 24.79 o 3 5 1 1074.77 1099.28 27.44 o 4 5 1 1422.85 1461.24 44.95 o -4 6 1 2.50 2.05 12.44 o -3 6 1 414.43 412.70 10.10 o -2 6 1 10.83 6.52 7.41 o -1 6 1 3772.48 3595.58 49.95 o 0 6 1 3671.19 3581.63 47.55 o 1 6 1 6732.14 6485.01 94.08 o 2 6 1 320.08 361.17 8.92 o 3 6 1 207.52 215.44 8.11 o 4 6 1 73.22 82.03 18.29 o -4 7 1 98.65 101.65 19.43 o -3 7 1 418.30 407.67 9.74 o -2 7 1 4071.89 3964.13 55.82 o -1 7 1 2672.71 2665.51 38.45 o 0 7 1 348.85 341.93 11.61 o 1 7 1 208.03 217.34 14.67 o 2 7 1 4396.56 4350.89 52.48 o 3 7 1 9.79 11.03 5.30 o 4 7 1 1910.16 1975.88 57.07 o -4 8 1 271.69 270.85 18.67 o -3 8 1 228.97 235.28 13.17 o -2 8 1 0.60 17.39 31.54 o -1 8 1 3220.36 3119.37 43.26 o 0 8 1 521.76 530.24 11.00 o 1 8 1 8019.65 8050.92 93.44 o 2 8 1 621.54 635.55 13.04 o 3 8 1 631.84 633.86 15.38 o 4 8 1 29.56 18.85 14.25 o -4 9 1 318.82 308.49 21.27 o -3 9 1 444.25 462.01 14.56 o -2 9 1 8094.62 8217.71 124.53 o -1 9 1 2962.46 2915.96 32.80 o 0 9 1 2795.14 2743.48 54.81 o 1 9 1 88.79 68.36 9.46 o 2 9 1 76.52 66.92 8.67 o 3 9 1 2.59 10.51 18.30 o 4 9 1 1099.83 1101.26 46.89 o -4 10 1 243.07 210.67 19.17 o -3 10 1 228.87 252.29 38.01 o -2 10 1 302.63 351.13 13.85 o -1 10 1 2272.80 2334.62 29.53 o 0 10 1 7240.86 7618.12 86.26 o 1 10 1 5038.06 4994.84 58.86 o 2 10 1 8.69 -3.45 11.25 o 3 10 1 285.63 270.08 12.46 o 4 10 1 10.36 -3.32 12.81 o -4 11 1 921.11 973.06 41.60 o -3 11 1 5.45 57.15 36.60 o -2 11 1 6223.55 6120.71 116.18 o -1 11 1 104.66 110.94 4.49 o 0 11 1 2821.27 2716.80 49.13 o 1 11 1 856.04 912.16 14.61 o 2 11 1 1370.39 1404.33 23.58 o 3 11 1 1780.34 1795.94 40.79 o 4 11 1 385.30 415.19 23.06 o -4 12 1 14.63 47.67 27.13 o -3 12 1 723.90 746.63 42.95 o -2 12 1 1.88 4.99 20.90 o -1 12 1 811.63 735.74 13.08 o 0 12 1 418.97 370.75 13.24 o 1 12 1 6329.75 6429.49 70.05 o 2 12 1 993.71 1026.34 20.57 o 3 12 1 411.64 417.88 14.23 o 4 12 1 36.30 42.15 11.38 o -4 13 1 6.21 9.17 21.14 o -3 13 1 25.06 55.10 13.26 o -2 13 1 1062.45 1035.82 36.59 o -1 13 1 499.43 538.19 10.47 o 0 13 1 378.38 350.58 12.16 o 1 13 1 208.19 222.77 6.49 o 2 13 1 2994.47 3104.64 41.29 o 3 13 1 969.05 979.08 32.96 o 4 13 1 1928.10 1817.23 72.31 o -4 14 1 132.34 161.29 28.65 o -3 14 1 1070.62 1030.42 30.72 o -2 14 1 204.06 177.83 41.84 o -1 14 1 4158.16 4036.88 53.39 o 0 14 1 752.66 751.87 14.41 o 1 14 1 7703.34 7909.58 87.08 o 2 14 1 138.47 137.96 5.86 o 3 14 1 13.61 13.70 7.71 o 4 14 1 39.57 36.72 29.31 o -4 15 1 67.00 32.47 28.04 o -3 15 1 1029.46 1022.75 28.40 o -2 15 1 3432.24 3569.29 70.36 o -1 15 1 1274.83 1273.23 45.10 o 0 15 1 318.08 286.11 26.59 o 1 15 1 349.92 399.26 10.44 o 2 15 1 3108.17 3164.62 48.29 o 3 15 1 23.41 27.50 9.70 o 4 15 1 896.88 870.47 45.60 o -4 16 1 410.04 377.72 37.81 o -3 16 1 487.39 499.90 20.42 o -2 16 1 37.43 43.79 25.04 o -1 16 1 1063.07 1151.76 38.36 o 0 16 1 312.71 346.88 10.82 o 1 16 1 3422.00 3442.16 47.36 o 2 16 1 123.49 122.10 6.41 o 3 16 1 45.63 40.70 12.65 o 4 16 1 12.50 53.11 28.48 o -4 17 1 638.44 634.14 45.19 o -3 17 1 1293.29 1341.70 37.83 o -2 17 1 3133.56 3148.47 69.96 o -1 17 1 1419.63 1458.70 27.16 o 0 17 1 1733.27 1757.49 34.40 o 1 17 1 1579.23 1566.63 25.49 o 2 17 1 536.96 532.81 15.04 o 3 17 1 180.37 186.97 17.45 o 4 17 1 117.83 106.54 28.25 o -4 18 1 34.82 42.76 34.08 o -3 18 1 128.29 100.39 15.09 o -2 18 1 107.62 114.18 11.17 o -1 18 1 60.33 70.04 11.85 o 0 18 1 1194.79 1190.99 23.92 o 1 18 1 2399.96 2407.91 46.26 o 2 18 1 1010.30 1048.13 26.08 o 3 18 1 202.43 201.04 18.32 o 4 18 1 173.30 190.61 31.73 o -3 19 1 14.99 16.11 13.42 o -2 19 1 1925.71 1984.58 74.05 o -1 19 1 34.88 38.57 8.80 o 0 19 1 52.88 22.66 29.91 o 1 19 1 203.83 200.09 9.21 o 2 19 1 425.56 434.51 16.01 o 3 19 1 1487.78 1406.34 41.04 o -3 20 1 31.34 29.84 13.70 o -2 20 1 72.94 71.09 17.42 o -1 20 1 840.81 811.31 24.09 o 0 20 1 1970.41 1972.05 50.01 o 1 20 1 959.63 976.99 29.90 o 2 20 1 24.75 8.54 14.22 o 3 20 1 359.99 349.69 21.46 o -3 21 1 211.50 219.04 21.07 o -2 21 1 385.48 401.02 36.89 o -1 21 1 1591.20 1715.08 70.98 o 0 21 1 535.22 530.14 21.49 o 1 21 1 111.06 114.06 10.42 o 2 21 1 601.16 579.46 44.69 o 3 21 1 35.17 29.36 16.27 o -3 22 1 77.27 77.28 25.74 o -2 22 1 45.86 54.62 46.65 o -1 22 1 1206.18 1154.59 42.82 o 0 22 1 266.96 260.78 18.68 o 1 22 1 1928.16 1982.77 68.53 o 2 22 1 567.90 537.79 36.72 o 3 22 1 4.56 -20.89 22.14 o -3 23 1 463.18 470.69 38.51 o -2 23 1 1360.05 1538.71 65.13 o -1 23 1 539.54 541.61 28.17 o 0 23 1 811.07 848.56 35.99 o 1 23 1 0.42 536.14 199.62 o 2 23 1 6.63 4.13 23.01 o 3 23 1 341.37 335.05 34.12 o -3 24 1 209.83 228.76 30.83 o -2 24 1 1.63 -20.31 25.63 o -1 24 1 476.94 488.55 33.18 o 0 24 1 1333.07 1360.09 63.35 o 1 24 1 611.39 -604.34 604.34 o 2 24 1 225.38 272.97 80.65 o 3 24 1 54.82 50.50 27.23 o -3 25 1 84.72 46.86 39.61 o -2 25 1 859.26 860.72 49.40 o -1 25 1 283.02 309.59 33.97 o 0 25 1 169.45 176.99 18.93 o 1 25 1 1024.71 1049.29 66.58 o 2 25 1 184.55 158.86 29.17 o -2 26 1 3.31 -12.73 28.71 o -1 26 1 275.31 315.87 47.67 o 0 26 1 410.92 369.00 23.92 o 1 26 1 650.42 661.94 46.10 o 2 26 1 543.04 490.93 48.59 o -2 27 1 138.64 182.86 31.67 o -1 27 1 711.95 646.77 60.55 o 0 27 1 30.15 -11.20 41.60 o 1 27 1 60.22 86.66 31.34 o 2 27 1 454.82 467.27 54.21 o -2 28 1 90.69 73.63 27.79 o -1 28 1 93.49 124.17 27.48 o 0 28 1 892.72 998.32 103.44 o 1 28 1 684.02 684.46 57.02 o 2 28 1 42.95 -87.78 109.51 o -1 29 1 485.85 176.09 333.40 o 0 29 1 187.41 238.33 66.71 o 1 29 1 56.75 31.86 37.83 o -1 30 1 11.22 6.11 38.31 o 0 30 1 224.05 176.97 62.82 o 1 30 1 187.83 251.93 42.92 o 0 31 1 79.83 -80.78 80.78 o -4 0 2 3223.32 3223.27 113.29 o -2 0 2 436.05 366.63 11.89 o 0 0 2 188.46 -64.27 64.27 o 2 0 2 302.83 343.00 12.08 o 4 0 2 15.96 38.64 24.71 o -5 1 2 363.19 343.27 36.01 o -4 1 2 781.24 788.53 32.36 o -3 1 2 404.82 364.22 13.80 o -2 1 2 973.86 951.63 17.09 o -1 1 2 14537.96 14694.83 157.47 o 0 1 2 7244.80 6126.17 314.54 o 1 1 2 1505.17 1494.78 22.42 o 2 1 2 1223.25 1230.79 17.76 o 3 1 2 4105.65 4162.01 276.97 o 4 1 2 3.26 5.08 17.97 o -4 2 2 1356.44 1407.69 58.45 o -3 2 2 83.44 90.26 38.09 o -2 2 2 3575.43 3603.87 50.22 o -1 2 2 11626.71 11680.89 110.89 o 0 2 2 5299.13 3182.97 139.80 o 1 2 2 12948.02 13422.09 133.38 o 2 2 2 9000.07 9193.41 118.10 o 3 2 2 556.22 548.87 28.55 o 4 2 2 28.34 36.75 14.67 o -4 3 2 92.09 1352.27 449.21 o -3 3 2 2811.16 2709.88 55.92 o -2 3 2 2303.00 2298.88 47.47 o -1 3 2 24443.54 25588.42 264.17 o 0 3 2 767.09 784.28 11.57 o 1 3 2 398.58 372.24 10.65 o 2 3 2 1262.03 1407.58 43.71 o 3 3 2 951.14 947.28 26.30 o 4 3 2 78.59 59.91 16.90 o -4 4 2 915.25 970.16 84.57 o -3 4 2 48.56 48.13 27.85 o -2 4 2 122.12 133.30 7.75 o -1 4 2 0.27 -2.47 2.67 o 0 4 2 18568.74 18924.13 235.24 o 1 4 2 87.95 92.50 3.86 o 2 4 2 11345.23 11521.94 140.10 o 3 4 2 56.80 58.30 15.89 o 4 4 2 462.21 444.97 29.81 o -4 5 2 154.36 165.96 25.32 o -3 5 2 2484.65 2479.70 47.62 o -2 5 2 882.07 852.33 16.99 o -1 5 2 5076.98 4782.30 52.35 o 0 5 2 31.13 20.83 3.21 o 1 5 2 1583.81 1573.55 18.30 o 2 5 2 362.24 409.45 23.28 o 3 5 2 1680.31 1699.19 44.13 o 4 5 2 129.66 138.59 42.55 o -4 6 2 1329.30 1437.03 54.33 o -3 6 2 314.02 308.09 24.60 o -2 6 2 172.65 156.71 9.82 o -1 6 2 38.05 38.62 4.60 o 0 6 2 3060.74 2905.87 56.88 o 1 6 2 178.93 193.03 6.52 o 2 6 2 5748.11 5812.23 83.60 o 3 6 2 0.74 10.85 9.12 o 4 6 2 0.61 34.97 30.51 o -4 7 2 4.73 -1.23 17.19 o -3 7 2 845.32 809.67 25.77 o -2 7 2 18.74 21.94 5.58 o -1 7 2 4800.12 4773.79 86.29 o 0 7 2 537.30 538.68 9.68 o 1 7 2 701.45 737.29 12.52 o 2 7 2 0.41 9.55 9.40 o 3 7 2 1583.85 1640.51 33.67 o 4 7 2 90.88 102.06 19.94 o -4 8 2 2022.80 2206.68 110.92 o -3 8 2 176.52 179.01 21.98 o -2 8 2 351.99 335.47 24.36 o -1 8 2 686.88 650.19 26.69 o 0 8 2 6469.06 6467.67 104.17 o 1 8 2 918.06 847.51 14.54 o 2 8 2 3115.65 3109.52 44.57 o 3 8 2 744.16 770.87 18.14 o 4 8 2 120.45 113.48 23.16 o -4 9 2 79.90 74.26 28.50 o -3 9 2 798.07 810.77 48.20 o -2 9 2 711.86 666.04 20.63 o -1 9 2 6134.16 5996.45 72.97 o 0 9 2 2381.07 2398.82 30.89 o 1 9 2 3784.95 3845.38 44.79 o 2 9 2 44.10 54.70 9.42 o 3 9 2 1192.84 1176.20 28.92 o 4 9 2 39.37 205.26 511.15 o -4 10 2 2501.26 2437.02 82.16 o 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