#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/81/2218114.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_2218114_Fobs loop_ _publ_author_name 'Dufresne, St\'ephane' 'Skene, W. G.' _publ_section_title ; Diethyl 2-[(1-methyl-1H-pyrrol-2-yl)methyleneamino]-5-(2-thienylmethyleneamino)thiophene-3,4-dicarboxylate ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o782 _journal_volume 64 _journal_year 2008 _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 92.732 _cell_angle_gamma 90.000 _cell_length_a 30.7355 _cell_length_b 6.9617 _cell_length_c 19.5163 _exptl_crystal_F_000 1856.00 _reflns_d_resolution_high 0.8109 _[local]_cod_data_source_file fl2192Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' sken35 in C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 586.35 _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 26833.19 22085.18 338.37 o 4 0 0 9243.09 9051.32 66.38 o 6 0 0 55545.19 51676.46 242.84 o 8 0 0 784.03 699.16 27.06 o 10 0 0 381.57 290.56 13.05 o 12 0 0 35548.53 34903.92 370.68 o 14 0 0 6080.03 6387.26 70.62 o 16 0 0 35.45 65.09 16.54 o 18 0 0 1798.31 1758.48 124.91 o 20 0 0 100.06 186.49 39.63 o 22 0 0 176.94 145.46 44.16 o 24 0 0 12302.74 11904.29 257.93 o 26 0 0 1449.78 1265.53 105.63 o 28 0 0 3455.23 3384.72 152.00 o 30 0 0 1620.78 1649.67 113.59 o 32 0 0 346.39 277.36 60.46 o 34 0 0 4776.04 5282.75 195.51 o 36 0 0 83.38 58.59 43.17 o 1 1 0 28114.34 27386.65 306.95 o 3 1 0 9587.61 8938.44 139.31 o 5 1 0 10531.51 10425.75 104.49 o 7 1 0 1841.52 1797.69 20.94 o 9 1 0 5922.93 5462.60 44.82 o 11 1 0 2549.51 2431.55 30.41 o 13 1 0 226.22 282.36 13.66 o 15 1 0 31067.78 34815.04 139.11 o 17 1 0 1.77 14.03 11.15 o 19 1 0 2352.56 2655.78 56.53 o 21 1 0 1304.44 1288.43 57.86 o 23 1 0 16277.84 17376.28 270.13 o 25 1 0 222.48 170.03 39.46 o 27 1 0 1184.45 1055.77 69.90 o 29 1 0 121.46 86.08 37.85 o 31 1 0 416.47 421.86 52.88 o 33 1 0 26.97 33.62 30.89 o 35 1 0 1467.87 1404.11 56.75 o 37 1 0 99.79 97.45 39.78 o 0 2 0 343806.16 202922.20 1671.89 o 2 2 0 212767.41 155086.81 905.35 o 4 2 0 5182.80 5124.03 67.12 o 6 2 0 104.32 136.58 9.29 o 8 2 0 2205.32 2011.15 26.07 o 10 2 0 1.00 14.58 7.82 o 12 2 0 3798.95 3680.46 55.64 o 14 2 0 965.04 1111.39 29.97 o 16 2 0 88.11 101.34 14.67 o 18 2 0 46.41 48.72 14.38 o 20 2 0 1682.08 1686.08 60.34 o 22 2 0 41.98 62.12 23.81 o 24 2 0 7855.96 6995.85 136.77 o 26 2 0 3083.71 2810.35 131.08 o 28 2 0 796.60 775.49 56.25 o 30 2 0 1497.34 1472.07 62.55 o 32 2 0 1784.54 1939.39 71.89 o 34 2 0 625.12 665.60 42.63 o 36 2 0 370.84 430.49 37.04 o 1 3 0 7683.16 7182.84 58.24 o 3 3 0 31772.96 32165.52 316.06 o 5 3 0 8217.82 8680.48 102.37 o 7 3 0 12.85 44.52 9.39 o 9 3 0 623.71 487.34 20.05 o 11 3 0 1986.19 1960.67 39.00 o 13 3 0 10299.73 11412.77 112.41 o 15 3 0 1124.65 1114.82 37.59 o 17 3 0 2222.38 2175.47 50.07 o 19 3 0 529.98 561.96 32.16 o 21 3 0 14252.80 13990.13 154.19 o 23 3 0 3042.12 2818.02 72.34 o 25 3 0 149.55 147.29 34.19 o 27 3 0 109.95 128.24 33.63 o 29 3 0 3.61 25.20 27.33 o 31 3 0 51.33 78.58 27.39 o 33 3 0 491.92 511.84 37.63 o 35 3 0 0.65 10.35 22.35 o 0 4 0 4465.20 4660.94 78.91 o 2 4 0 86258.59 90582.55 664.68 o 4 4 0 15509.57 16500.13 227.95 o 6 4 0 1246.65 1198.89 41.01 o 8 4 0 18.99 41.10 16.08 o 10 4 0 662.71 617.51 34.16 o 12 4 0 292.73 221.50 25.05 o 14 4 0 2493.58 2495.33 63.50 o 16 4 0 339.94 336.15 24.18 o 18 4 0 2868.92 2534.25 62.08 o 20 4 0 498.56 478.94 37.80 o 22 4 0 5353.27 5109.46 87.25 o 24 4 0 7.49 4.57 25.99 o 26 4 0 3501.19 3545.26 75.71 o 28 4 0 638.58 630.15 37.36 o 30 4 0 556.29 598.15 41.12 o 32 4 0 1343.60 1513.28 49.38 o 1 5 0 2878.45 2879.34 98.58 o 3 5 0 6047.96 6775.39 107.11 o 5 5 0 693.10 769.64 43.01 o 7 5 0 566.94 562.25 41.11 o 9 5 0 1549.19 1434.07 47.22 o 11 5 0 1127.76 997.60 38.04 o 13 5 0 1069.60 1051.18 51.95 o 15 5 0 151.33 175.15 31.60 o 17 5 0 2521.93 2390.43 64.76 o 19 5 0 576.20 597.88 39.16 o 21 5 0 6896.07 6962.99 102.00 o 23 5 0 21.72 13.48 21.68 o 25 5 0 433.99 588.61 35.47 o 27 5 0 317.63 276.17 26.26 o 29 5 0 5.65 -6.36 19.95 o 0 6 0 6328.87 5404.48 145.88 o 2 6 0 8021.18 7270.81 114.11 o 4 6 0 9383.03 8624.00 144.18 o 6 6 0 81.79 124.55 31.19 o 8 6 0 345.57 276.75 34.31 o 10 6 0 439.74 415.71 36.98 o 12 6 0 74.94 90.73 28.17 o 14 6 0 44.74 46.00 26.70 o 16 6 0 988.20 1002.64 48.86 o 18 6 0 536.07 561.54 38.89 o 20 6 0 48.91 56.85 23.74 o 22 6 0 552.39 542.60 38.59 o 24 6 0 505.59 476.83 33.18 o 26 6 0 509.72 507.65 32.43 o 1 7 0 1209.89 1160.12 57.98 o 3 7 0 404.70 325.39 42.37 o 5 7 0 1371.99 1261.00 55.50 o 7 7 0 749.16 738.37 47.83 o 9 7 0 242.83 193.48 31.80 o 11 7 0 539.03 623.42 43.48 o 13 7 0 12.19 4.73 21.60 o 15 7 0 1223.78 1187.77 49.06 o 17 7 0 132.54 112.23 23.45 o 19 7 0 769.26 806.72 37.19 o 21 7 0 10.00 26.49 17.76 o 0 8 0 3913.57 3421.55 172.69 o 2 8 0 684.14 631.62 50.27 o 4 8 0 1607.89 1535.84 68.74 o 6 8 0 958.11 862.75 53.67 o 8 8 0 535.42 443.79 44.80 o 10 8 0 25.15 26.67 26.03 o 12 8 0 16.09 2.34 29.31 o -37 1 1 211.01 194.23 45.18 o -35 1 1 182.47 196.46 32.26 o -33 1 1 322.04 313.94 39.75 o -31 1 1 221.37 199.25 38.98 o -29 1 1 185.43 192.77 40.62 o -27 1 1 1141.22 1085.42 72.81 o -25 1 1 661.05 726.15 68.48 o -23 1 1 760.86 820.18 61.10 o -21 1 1 3888.35 4040.03 95.78 o -19 1 1 857.66 902.24 31.16 o -17 1 1 12.95 43.57 12.96 o -15 1 1 1198.92 1239.63 26.01 o -13 1 1 359.04 416.98 15.92 o -11 1 1 28.37 14.00 5.93 o -9 1 1 3296.67 3591.73 36.84 o -7 1 1 8009.89 7626.31 92.02 o -5 1 1 1724.83 1589.86 21.40 o -3 1 1 247.02 229.74 8.12 o -1 1 1 76.34 74.68 4.38 o 1 1 1 371.17 367.45 8.45 o 3 1 1 21199.03 19653.10 178.67 o 5 1 1 19656.02 18399.40 133.45 o 7 1 1 7743.40 7671.10 90.02 o 9 1 1 6721.87 7019.47 90.28 o 11 1 1 5381.08 5567.94 50.03 o 13 1 1 6.78 17.74 8.60 o 15 1 1 8775.33 9757.67 80.82 o 17 1 1 13662.33 14541.07 206.82 o 19 1 1 1657.45 1858.29 56.24 o 21 1 1 405.19 444.70 36.90 o 23 1 1 1950.64 1856.75 72.18 o 25 1 1 1650.39 1518.69 70.13 o 27 1 1 3.45 7.71 31.44 o 29 1 1 74.33 52.59 32.37 o 31 1 1 92.90 99.30 30.93 o 33 1 1 193.28 146.26 32.40 o 35 1 1 51.79 23.03 30.30 o -36 2 1 115.60 130.56 24.01 o -34 2 1 683.39 661.99 44.28 o -32 2 1 836.69 837.69 54.05 o -30 2 1 1037.95 1052.40 66.56 o -28 2 1 2262.60 2241.97 103.79 o -26 2 1 875.52 800.96 55.96 o -24 2 1 1040.99 1036.52 68.31 o -22 2 1 13884.22 14016.21 172.44 o -20 2 1 2369.78 2415.07 55.85 o -18 2 1 2024.47 2151.87 41.53 o -16 2 1 740.44 858.02 26.96 o -14 2 1 1091.25 1156.76 28.66 o -12 2 1 45.33 45.68 10.21 o -10 2 1 8349.97 8100.41 57.09 o -8 2 1 467.08 512.03 15.46 o -6 2 1 3648.13 3430.37 36.21 o -4 2 1 20403.33 19639.32 201.89 o -2 2 1 52326.62 50196.27 589.86 o 0 2 1 77382.87 72643.75 387.88 o 2 2 1 176358.61 134800.84 942.94 o 4 2 1 5895.73 5731.88 70.97 o 6 2 1 2347.89 2619.55 35.29 o 8 2 1 1967.43 1688.63 23.45 o 10 2 1 5928.21 5800.50 60.19 o 12 2 1 3297.44 3170.16 54.38 o 14 2 1 4979.76 4934.39 73.64 o 16 2 1 853.88 913.42 28.39 o 18 2 1 859.69 947.94 30.61 o 20 2 1 233.86 278.77 24.28 o 22 2 1 305.04 298.03 28.74 o 24 2 1 1253.71 1158.07 67.16 o 26 2 1 134.51 180.00 40.74 o 28 2 1 967.54 1015.44 60.54 o 30 2 1 95.21 120.45 31.00 o 32 2 1 457.26 486.64 45.06 o 34 2 1 0.66 13.44 23.21 o 36 2 1 431.51 421.96 44.97 o -35 3 1 42.32 63.14 24.85 o -33 3 1 607.98 612.23 40.81 o -31 3 1 15.34 18.55 30.00 o -29 3 1 1254.61 1258.60 60.34 o -27 3 1 622.69 644.49 43.24 o -25 3 1 4986.18 5048.14 93.32 o -23 3 1 40.49 48.67 30.39 o -21 3 1 5597.22 5463.59 85.17 o -19 3 1 2461.85 2473.34 58.29 o -17 3 1 1148.38 1113.74 36.05 o -15 3 1 1176.69 1258.64 34.71 o -13 3 1 24.20 15.09 12.03 o -11 3 1 2981.05 3153.19 46.91 o -9 3 1 2549.63 2313.40 41.79 o -7 3 1 13374.42 12833.98 180.06 o -5 3 1 5379.90 5771.27 109.58 o -3 3 1 991.76 994.97 22.57 o -1 3 1 1781.06 2055.58 26.96 o 1 3 1 3.24 13.67 7.52 o 3 3 1 38.35 39.88 8.78 o 5 3 1 356.21 505.63 18.66 o 7 3 1 1292.94 1348.97 35.20 o 9 3 1 6178.13 6989.13 125.15 o 11 3 1 2356.88 2442.35 42.95 o 13 3 1 85.88 107.20 17.68 o 15 3 1 1908.66 2164.15 49.66 o 17 3 1 3199.62 3422.16 61.85 o 19 3 1 249.97 279.07 26.89 o 21 3 1 1275.54 1128.25 41.87 o 23 3 1 188.56 170.77 33.47 o 25 3 1 2535.85 2375.50 80.42 o 27 3 1 464.95 491.96 43.18 o 29 3 1 22.11 19.33 28.11 o 31 3 1 222.70 240.76 32.08 o 33 3 1 890.10 929.32 45.84 o 35 3 1 9.32 20.04 22.23 o -32 4 1 41.38 40.53 23.08 o -30 4 1 208.14 192.92 26.58 o -28 4 1 155.51 126.60 25.35 o -26 4 1 33.01 43.38 26.15 o -24 4 1 624.72 617.19 42.38 o -22 4 1 1676.63 1566.05 60.08 o -20 4 1 182.78 170.31 30.67 o -18 4 1 246.27 203.01 29.93 o -16 4 1 1.27 2.42 16.51 o -14 4 1 764.74 822.67 40.92 o -12 4 1 147.47 213.59 25.26 o -10 4 1 1606.33 1576.05 48.45 o -8 4 1 365.59 397.67 27.73 o -6 4 1 111.27 107.15 14.98 o -4 4 1 1694.99 1628.18 41.02 o -2 4 1 16502.72 16802.71 106.85 o 0 4 1 3901.35 4187.85 55.81 o 2 4 1 6129.95 6736.43 169.70 o 4 4 1 9660.52 9599.85 140.37 o 6 4 1 6991.23 7176.80 123.09 o 8 4 1 20.93 33.54 14.45 o 10 4 1 2600.72 2727.01 60.22 o 12 4 1 1966.51 1986.06 55.93 o 14 4 1 332.17 366.52 31.57 o 16 4 1 1102.96 1012.23 35.84 o 18 4 1 575.11 534.97 37.84 o 20 4 1 114.24 92.37 26.40 o 22 4 1 2393.77 2309.17 62.22 o 24 4 1 7.75 16.65 26.86 o 26 4 1 275.21 307.16 33.45 o 28 4 1 596.15 607.58 36.84 o 30 4 1 149.33 113.69 31.57 o 32 4 1 179.01 193.77 26.43 o -29 5 1 1535.12 1466.82 82.76 o -27 5 1 154.51 180.86 23.93 o -25 5 1 109.39 112.81 24.62 o -23 5 1 109.75 116.92 25.27 o -21 5 1 0.22 14.07 22.34 o -19 5 1 4262.11 4145.66 78.52 o -17 5 1 34.79 22.60 24.86 o -15 5 1 8.88 26.91 26.29 o -13 5 1 515.78 577.53 42.21 o -11 5 1 643.08 634.84 30.89 o -9 5 1 65.90 74.53 21.68 o -7 5 1 2027.66 2005.08 90.76 o -5 5 1 1795.69 1715.53 59.10 o -3 5 1 5.86 12.57 22.71 o -1 5 1 3792.43 3783.64 74.79 o 1 5 1 1999.97 1985.24 63.19 o 3 5 1 64.68 102.20 22.48 o 5 5 1 1115.61 1201.97 47.62 o 7 5 1 398.34 421.58 37.13 o 9 5 1 20.34 8.29 19.32 o 11 5 1 278.77 253.47 23.72 o 13 5 1 49.30 26.95 23.98 o 15 5 1 879.96 865.10 45.18 o 17 5 1 266.41 208.82 30.90 o 19 5 1 1081.16 1051.61 49.18 o 21 5 1 228.74 228.90 28.88 o 23 5 1 574.37 564.00 34.45 o 25 5 1 291.27 307.80 29.12 o 27 5 1 101.20 77.58 23.08 o 29 5 1 512.05 483.54 42.27 o -26 6 1 193.61 198.24 23.47 o -24 6 1 471.51 417.98 29.04 o -22 6 1 28.92 33.03 21.26 o -20 6 1 1363.74 1329.70 50.63 o -18 6 1 489.16 513.46 39.12 o -16 6 1 127.37 111.95 27.78 o -14 6 1 173.00 145.95 29.46 o -12 6 1 2.26 5.73 24.00 o -10 6 1 935.67 924.00 48.86 o -8 6 1 487.08 398.35 39.36 o -6 6 1 2301.80 2066.78 67.20 o -4 6 1 13819.98 12330.03 192.45 o -2 6 1 4242.29 3599.71 95.02 o 0 6 1 1894.93 1542.84 63.18 o 2 6 1 325.23 296.26 36.32 o 4 6 1 784.02 722.45 45.16 o 6 6 1 9.15 22.86 26.08 o 8 6 1 549.04 545.58 45.65 o 10 6 1 54.69 33.84 26.42 o 12 6 1 6.01 24.63 25.36 o 14 6 1 519.76 527.69 41.29 o 16 6 1 68.38 77.13 26.03 o 18 6 1 0.91 5.46 24.74 o 20 6 1 1478.57 1490.97 49.63 o 22 6 1 12.14 3.67 21.86 o 24 6 1 220.65 257.02 25.64 o 26 6 1 1118.62 1077.71 63.81 o -21 7 1 72.65 75.60 19.11 o -19 7 1 2716.47 2708.70 56.15 o -17 7 1 14.00 18.49 19.25 o -15 7 1 11.78 2.78 21.48 o -13 7 1 15.54 19.09 22.45 o -11 7 1 38.17 55.72 25.56 o -9 7 1 60.54 74.21 28.36 o -7 7 1 634.95 650.58 46.60 o -5 7 1 887.56 759.79 46.11 o -3 7 1 29.40 16.42 31.41 o -1 7 1 526.71 604.64 45.96 o 1 7 1 89.51 86.09 34.82 o 3 7 1 449.03 402.48 38.85 o 5 7 1 133.20 130.17 30.27 o 7 7 1 209.97 229.42 35.39 o 9 7 1 64.75 47.27 27.66 o 11 7 1 231.60 206.06 31.33 o 13 7 1 1.87 21.82 23.71 o 15 7 1 792.36 860.41 45.67 o 17 7 1 34.76 53.30 22.73 o 19 7 1 879.73 906.17 37.97 o 21 7 1 9.83 5.80 17.30 o -12 8 1 14.02 27.40 29.52 o -10 8 1 3.38 0.11 27.29 o -8 8 1 34.16 17.34 24.99 o -6 8 1 1095.25 1071.61 63.74 o -4 8 1 2151.21 2265.33 102.92 o -2 8 1 90.71 74.06 41.51 o 0 8 1 85.87 90.97 36.94 o 2 8 1 0.03 39.14 36.84 o 4 8 1 34.68 54.29 30.78 o 6 8 1 217.98 174.93 36.04 o 8 8 1 26.96 24.69 24.00 o 10 8 1 29.70 54.47 23.84 o 12 8 1 6.80 -8.04 22.96 o -36 0 2 60.26 119.03 49.03 o -34 0 2 1888.06 2214.43 139.08 o -32 0 2 713.46 696.69 80.02 o -30 0 2 168.57 128.29 55.49 o -28 0 2 5342.59 4609.32 251.32 o -26 0 2 4336.56 3969.40 180.41 o -24 0 2 5479.24 5713.41 327.12 o -22 0 2 16.28 9.51 36.03 o -20 0 2 47467.34 47317.75 354.27 o -18 0 2 7017.66 7459.68 117.90 o -16 0 2 198.30 170.67 17.71 o -14 0 2 21015.00 20827.78 295.83 o -12 0 2 51053.72 53884.71 792.50 o -10 0 2 2137.45 2198.71 50.42 o -8 0 2 15669.86 15515.65 197.18 o -6 0 2 1042.41 1250.71 18.31 o -4 0 2 3752.71 3488.25 80.02 o -2 0 2 2957.56 2567.87 34.84 o 0 0 2 18901.15 17231.76 223.00 o 2 0 2 781.48 621.61 12.91 o 4 0 2 56181.60 52392.55 800.32 o 6 0 2 4963.46 4089.41 39.05 o 8 0 2 5464.22 4505.98 82.26 o 10 0 2 4790.41 4355.84 72.48 o 12 0 2 8585.21 8283.23 121.11 o 14 0 2 14744.11 13916.23 137.55 o 16 0 2 34790.06 39215.60 384.08 o 18 0 2 2095.20 2003.51 112.79 o 20 0 2 1.59 34.91 32.23 o 22 0 2 17734.62 21015.74 1622.97 o 24 0 2 1285.51 1446.19 67.67 o 26 0 2 2738.89 3058.56 114.94 o 28 0 2 3754.88 3393.95 116.51 o 30 0 2 27.58 21.91 39.23 o 32 0 2 197.01 100.97 41.01 o 34 0 2 4850.62 5044.75 353.24 o 36 0 2 50.44 84.80 47.80 o -37 1 2 702.18 726.94 49.93 o -35 1 2 671.87 694.03 44.95 o -33 1 2 346.66 332.01 41.43 o -31 1 2 2851.95 2872.62 91.53 o -29 1 2 367.02 403.90 50.04 o -27 1 2 277.48 331.49 47.44 o -25 1 2 276.20 257.76 47.12 o -23 1 2 14157.70 15187.34 188.31 o -21 1 2 1009.07 1113.51 41.56 o -19 1 2 4797.14 5257.26 65.26 o -17 1 2 32.33 20.18 11.16 o -15 1 2 4505.46 5005.86 69.08 o -13 1 2 6860.01 7677.79 83.15 o -11 1 2 48590.07 47278.61 288.71 o -9 1 2 3944.99 4068.88 51.87 o -7 1 2 16959.52 15813.13 141.86 o -5 1 2 61397.65 57337.75 548.13 o -3 1 2 5134.24 5518.26 57.87 o -1 1 2 44459.88 40376.06 435.87 o 1 1 2 41952.54 38277.88 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