#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2216867.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_2216867_Fobs loop_ _publ_author_name 'Li, Ming' 'Cao, Guo-Rui' 'Weng, Li-Rong' _publ_section_title ; Diethyl 5,5'-thiobis[2-amino-4-(4-fluorophenyl)-1-phenyl-1H-pyrrole-3-carboxylate] ; _journal_coeditor_code AT2503 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o21 _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 106.944 _cell_angle_gamma 90.000 _cell_length_a 12.1578 _cell_length_b 19.1596 _cell_length_c 14.9578 _exptl_crystal_F_000 1416.00 _reflns_d_resolution_high 0.8408 _[local]_cod_data_source_file at2503Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 60415C in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 406.22 _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 2256.62 2314.16 56.82 o 4 0 0 7186.02 6625.55 146.96 o 6 0 0 3.52 -11.05 18.45 o 8 0 0 313.43 464.77 87.77 o 10 0 0 645.16 804.26 61.06 o 12 0 0 323.39 413.23 71.28 o 1 1 0 24005.88 24410.10 436.99 o 3 1 0 9685.06 9433.92 159.34 o 5 1 0 7206.50 6841.55 91.89 o 7 1 0 9.86 0.21 18.97 o 9 1 0 12.13 -6.38 21.11 o 11 1 0 553.89 530.80 39.30 o 13 1 0 140.55 147.91 42.69 o 0 2 0 2577.96 2209.14 47.18 o 2 2 0 1692.22 1508.97 26.66 o 4 2 0 2405.96 2179.71 41.41 o 6 2 0 7015.18 6840.81 160.07 o 8 2 0 1771.74 1695.93 50.70 o 10 2 0 2.58 -20.37 25.07 o 12 2 0 51.52 -5.88 28.80 o 1 3 0 4049.75 4275.32 64.43 o 3 3 0 908.19 888.26 23.83 o 5 3 0 76.64 62.82 15.15 o 7 3 0 4633.90 4378.43 76.73 o 9 3 0 274.82 326.78 35.33 o 11 3 0 341.22 418.29 44.64 o 13 3 0 58.80 94.65 61.32 o 0 4 0 51106.13 48592.18 1074.72 o 2 4 0 4121.00 3896.22 44.29 o 4 4 0 88.40 79.10 13.90 o 6 4 0 2066.87 2026.76 90.71 o 8 4 0 1036.08 995.67 41.51 o 10 4 0 129.17 117.31 31.06 o 12 4 0 17.23 -31.68 36.80 o 1 5 0 6784.83 6648.44 168.47 o 3 5 0 66.27 34.44 9.81 o 5 5 0 388.28 405.06 23.40 o 7 5 0 316.17 382.09 31.48 o 9 5 0 0.06 -26.52 25.52 o 11 5 0 53.72 22.66 39.26 o 13 5 0 1.36 -62.52 41.68 o 0 6 0 187.51 193.41 17.67 o 2 6 0 3255.55 3249.05 38.54 o 4 6 0 49.95 91.73 18.32 o 6 6 0 520.70 564.89 27.59 o 8 6 0 13.36 -8.84 21.64 o 10 6 0 17.23 -3.41 39.00 o 12 6 0 88.77 84.14 50.35 o 1 7 0 1129.62 1093.77 19.07 o 3 7 0 848.95 863.21 21.12 o 5 7 0 9564.73 9136.60 159.97 o 7 7 0 0.51 -29.31 19.54 o 9 7 0 1007.12 968.88 101.21 o 11 7 0 3.55 14.93 42.69 o 13 7 0 1.81 -29.95 48.58 o 0 8 0 6599.10 6679.04 80.68 o 2 8 0 404.00 359.33 13.02 o 4 8 0 1030.55 1120.15 32.85 o 6 8 0 607.15 723.38 30.63 o 8 8 0 187.72 195.86 43.89 o 10 8 0 8.33 -47.92 53.44 o 12 8 0 16.38 -57.86 46.59 o 1 9 0 154.79 158.00 12.17 o 3 9 0 13.64 28.11 11.44 o 5 9 0 167.94 156.12 18.14 o 7 9 0 435.77 630.33 96.90 o 9 9 0 6.68 -33.19 40.33 o 11 9 0 143.77 158.94 50.97 o 0 10 0 149.90 194.91 16.93 o 2 10 0 1655.98 1698.40 27.94 o 4 10 0 1359.25 1211.54 29.19 o 6 10 0 639.70 691.03 151.27 o 8 10 0 92.45 112.32 42.78 o 10 10 0 12.44 12.98 44.88 o 12 10 0 0.00 -76.16 50.77 o 1 11 0 975.31 988.12 20.51 o 3 11 0 2026.72 1954.08 37.89 o 5 11 0 412.83 474.17 37.12 o 7 11 0 16.49 49.78 38.90 o 9 11 0 917.85 937.20 80.16 o 11 11 0 18.36 37.52 52.83 o 0 12 0 57.66 51.78 16.10 o 2 12 0 796.52 903.84 23.15 o 4 12 0 33.58 53.52 24.31 o 6 12 0 0.16 -23.63 32.24 o 8 12 0 818.83 730.79 64.38 o 10 12 0 5.04 2.46 43.95 o 1 13 0 872.35 933.52 25.21 o 3 13 0 587.35 598.56 35.64 o 5 13 0 334.79 394.22 50.27 o 7 13 0 507.23 452.05 54.22 o 9 13 0 15.87 12.55 43.01 o 11 13 0 40.82 99.00 56.38 o 0 14 0 435.59 546.36 43.30 o 2 14 0 653.93 604.09 29.61 o 4 14 0 344.08 380.84 37.25 o 6 14 0 340.32 387.94 50.86 o 8 14 0 306.17 292.31 55.09 o 10 14 0 8.77 0.49 49.55 o 1 15 0 275.36 301.73 31.92 o 3 15 0 2.62 -0.89 25.25 o 5 15 0 103.45 111.98 31.24 o 7 15 0 245.82 305.58 52.93 o 9 15 0 27.87 49.50 48.77 o 0 16 0 1359.57 1190.39 82.87 o 2 16 0 81.29 48.29 26.87 o 4 16 0 30.40 24.86 28.88 o 6 16 0 20.53 -27.39 30.85 o 8 16 0 55.57 32.32 49.29 o 1 17 0 247.52 199.23 41.93 o 3 17 0 120.28 81.55 31.66 o 5 17 0 65.24 65.89 34.82 o 7 17 0 7.70 -49.07 43.28 o 9 17 0 13.96 -32.36 53.78 o 0 18 0 1355.63 1442.54 92.51 o 2 18 0 82.08 46.38 37.54 o 4 18 0 128.52 223.07 38.01 o 6 18 0 154.62 94.71 57.68 o 8 18 0 119.03 113.52 53.82 o 1 19 0 709.30 771.91 64.05 o 3 19 0 265.85 279.88 63.76 o 5 19 0 103.68 98.16 40.20 o 7 19 0 0.03 4.77 39.00 o 0 20 0 170.82 121.76 60.54 o 2 20 0 806.75 837.46 67.32 o 4 20 0 32.16 51.71 40.81 o 6 20 0 60.25 77.42 43.93 o 1 21 0 42.67 44.56 67.81 o 3 21 0 81.46 67.48 61.73 o 5 21 0 83.93 91.29 73.65 o 0 22 0 29.53 36.87 65.11 o 2 22 0 6.60 45.89 46.04 o -13 1 1 10.76 -11.72 36.83 o -11 1 1 187.96 178.14 30.90 o -9 1 1 18.20 20.63 21.44 o -7 1 1 28.37 53.94 22.60 o -5 1 1 201.00 247.53 20.88 o -3 1 1 4394.49 3962.46 53.78 o -1 1 1 10203.54 9326.98 372.90 o 1 1 1 3787.59 4162.19 126.41 o 3 1 1 479.50 502.51 19.56 o 5 1 1 91.89 82.01 16.83 o 7 1 1 0.75 3.70 23.20 o 9 1 1 737.90 714.23 35.57 o 11 1 1 64.04 2.01 27.34 o 13 1 1 12.54 -4.94 37.35 o -12 2 1 0.65 -30.85 28.37 o -10 2 1 257.48 341.96 34.38 o -8 2 1 695.27 704.34 35.69 o -6 2 1 1672.68 1796.37 56.69 o -4 2 1 6.13 -0.01 12.31 o -2 2 1 2484.70 2173.14 46.76 o 0 2 1 12722.44 12574.58 283.44 o 2 2 1 39029.30 39277.76 489.60 o 4 2 1 5705.85 6134.72 81.19 o 6 2 1 234.93 296.23 24.71 o 8 2 1 473.56 571.10 39.07 o 10 2 1 2.56 -10.79 24.81 o 12 2 1 57.85 24.22 35.18 o -13 3 1 0.42 -48.41 38.27 o -11 3 1 374.39 356.36 36.02 o -9 3 1 33.66 17.88 24.79 o -7 3 1 341.14 329.29 35.68 o -5 3 1 48.09 48.73 15.39 o -3 3 1 3193.08 3060.78 46.26 o -1 3 1 13482.95 13162.42 165.20 o 1 3 1 12236.67 13318.24 147.24 o 3 3 1 3110.15 3159.48 78.95 o 5 3 1 200.12 232.85 21.14 o 7 3 1 1358.43 1292.22 41.81 o 9 3 1 1075.56 1004.23 46.11 o 11 3 1 792.21 846.04 52.91 o 13 3 1 133.66 141.27 44.43 o -12 4 1 47.80 23.07 35.45 o -10 4 1 535.38 633.66 46.74 o -8 4 1 1.92 20.33 23.72 o -6 4 1 1046.03 1179.54 50.03 o -4 4 1 3673.12 3657.17 66.06 o -2 4 1 6670.54 6526.35 58.10 o 0 4 1 1878.06 2165.73 24.32 o 2 4 1 3807.59 3982.38 45.86 o 4 4 1 2021.96 2146.34 50.61 o 6 4 1 17.32 27.01 16.77 o 8 4 1 2323.73 2153.00 56.77 o 10 4 1 43.44 61.34 40.21 o 12 4 1 191.79 186.00 42.74 o -13 5 1 5.12 -52.05 34.70 o -11 5 1 93.59 61.41 86.67 o -9 5 1 1157.65 1108.56 46.14 o -7 5 1 983.76 991.18 39.34 o -5 5 1 0.24 -3.89 14.24 o -3 5 1 345.13 402.35 16.46 o -1 5 1 897.32 925.63 16.75 o 1 5 1 1051.28 1012.94 19.99 o 3 5 1 1068.35 1043.48 21.42 o 5 5 1 2026.08 1763.83 48.56 o 7 5 1 2765.27 2797.50 59.88 o 9 5 1 70.99 58.70 36.17 o 11 5 1 276.69 334.60 54.45 o 13 5 1 54.00 38.35 44.92 o -12 6 1 18.95 -5.07 77.62 o -10 6 1 1745.53 1571.73 72.57 o -8 6 1 380.27 342.79 33.29 o -6 6 1 1320.11 1288.81 38.05 o -4 6 1 2532.80 2616.65 40.80 o -2 6 1 8.55 1.35 7.25 o 0 6 1 9704.14 9668.86 100.77 o 2 6 1 7432.63 7694.21 142.62 o 4 6 1 3952.21 3868.69 57.88 o 6 6 1 643.27 627.69 29.39 o 8 6 1 67.32 94.34 37.88 o 10 6 1 237.06 214.30 48.85 o 12 6 1 32.28 -47.72 51.07 o -13 7 1 2.45 -39.73 48.47 o -11 7 1 2.97 -32.47 40.26 o -9 7 1 620.53 668.18 59.14 o -7 7 1 2435.14 2482.91 56.86 o -5 7 1 521.94 565.14 25.49 o -3 7 1 720.14 665.33 29.52 o -1 7 1 841.65 879.97 18.11 o 1 7 1 1635.07 1554.97 30.80 o 3 7 1 0.58 13.03 7.60 o 5 7 1 4724.36 4876.20 102.91 o 7 7 1 42.97 15.81 31.66 o 9 7 1 3.14 -30.39 33.77 o 11 7 1 1.77 -18.83 58.85 o -12 8 1 2.88 -65.73 60.04 o -10 8 1 16.98 12.89 39.52 o -8 8 1 5.70 29.21 35.99 o -6 8 1 1601.65 1526.26 42.02 o -4 8 1 859.99 918.33 25.03 o -2 8 1 1514.13 1438.34 24.54 o 0 8 1 1871.81 1723.78 26.27 o 2 8 1 235.47 193.59 20.00 o 4 8 1 972.19 998.27 40.47 o 6 8 1 33.19 33.49 27.46 o 8 8 1 860.72 841.41 70.27 o 10 8 1 33.70 -6.73 40.96 o 12 8 1 97.29 122.07 53.97 o -11 9 1 9.54 -60.07 42.04 o -9 9 1 201.19 162.30 47.79 o -7 9 1 256.02 224.94 41.69 o -5 9 1 37.19 85.59 17.18 o -3 9 1 7745.38 7694.64 119.87 o -1 9 1 587.26 478.48 15.79 o 1 9 1 5765.20 5664.24 67.62 o 3 9 1 4114.92 4500.50 57.26 o 5 9 1 19.99 29.70 25.26 o 7 9 1 595.59 713.29 59.91 o 9 9 1 1.70 -52.20 34.80 o 11 9 1 21.56 17.52 47.21 o -12 10 1 13.60 -35.66 49.04 o -10 10 1 7.77 -5.63 54.71 o -8 10 1 265.07 132.91 42.87 o -6 10 1 140.59 96.10 37.21 o -4 10 1 1146.66 1140.11 64.54 o -2 10 1 405.33 452.19 17.25 o 0 10 1 1.90 -8.31 8.05 o 2 10 1 99.18 111.43 14.78 o 4 10 1 177.70 142.16 24.03 o 6 10 1 2296.95 2171.29 76.04 o 8 10 1 19.09 55.94 37.37 o 10 10 1 5.32 -26.95 47.27 o 12 10 1 11.12 -2.61 54.03 o -11 11 1 78.11 32.71 75.51 o -9 11 1 185.42 201.92 48.73 o -7 11 1 97.86 126.30 39.95 o -5 11 1 334.54 319.99 33.64 o -3 11 1 583.95 597.32 20.18 o -1 11 1 0.11 -7.09 9.71 o 1 11 1 391.41 387.76 20.82 o 3 11 1 403.05 450.12 32.32 o 5 11 1 32.48 31.07 25.10 o 7 11 1 1178.51 1083.65 59.25 o 9 11 1 20.61 98.23 43.19 o 11 11 1 0.13 -10.49 47.57 o -10 12 1 190.60 168.89 53.91 o -8 12 1 77.34 3.20 63.33 o -6 12 1 1014.24 982.53 45.20 o -4 12 1 1581.14 1544.06 38.80 o -2 12 1 19.81 39.03 13.04 o 0 12 1 461.57 453.89 16.28 o 2 12 1 272.44 269.27 27.39 o 4 12 1 14.58 36.34 22.42 o 6 12 1 139.55 181.99 40.85 o 8 12 1 591.08 623.70 95.97 o 10 12 1 1.33 -5.38 45.80 o -11 13 1 87.18 41.15 94.79 o -9 13 1 329.02 387.88 60.58 o -7 13 1 523.78 489.59 53.62 o -5 13 1 2432.22 2406.59 63.71 o -3 13 1 93.56 75.05 21.59 o -1 13 1 489.36 539.56 21.71 o 1 13 1 72.41 47.45 18.38 o 3 13 1 745.59 798.49 37.74 o 5 13 1 46.50 33.85 31.36 o 7 13 1 526.87 636.33 63.35 o 9 13 1 3.16 -44.41 40.92 o 11 13 1 18.52 16.09 56.01 o -10 14 1 8.45 7.26 49.44 o -8 14 1 200.85 246.39 71.96 o -6 14 1 300.45 304.55 36.62 o -4 14 1 141.20 138.67 32.09 o -2 14 1 757.19 682.59 28.85 o 0 14 1 693.01 655.51 24.39 o 2 14 1 2701.93 2751.67 57.29 o 4 14 1 75.82 99.32 29.63 o 6 14 1 0.90 -6.92 28.84 o 8 14 1 235.57 215.63 121.42 o 10 14 1 57.08 54.70 67.31 o -9 15 1 0.05 -23.50 54.03 o -7 15 1 428.16 394.86 94.62 o -5 15 1 16.26 -15.01 27.38 o -3 15 1 701.09 712.25 45.87 o -1 15 1 1464.55 1354.81 46.62 o 1 15 1 1349.96 1270.46 46.21 o 3 15 1 343.61 368.82 37.60 o 5 15 1 991.12 968.50 48.21 o 7 15 1 372.16 425.71 74.92 o 9 15 1 4.72 -14.29 46.65 o -10 16 1 53.44 -48.63 75.09 o -8 16 1 21.34 2.45 46.15 o -6 16 1 119.27 81.17 33.93 o -4 16 1 24.29 8.62 28.54 o -2 16 1 7.19 33.38 26.40 o 0 16 1 1117.28 1054.14 42.83 o 2 16 1 1330.34 1274.29 48.41 o 4 16 1 687.96 687.15 48.30 o 6 16 1 319.69 401.15 61.59 o 8 16 1 24.66 -24.06 44.78 o -9 17 1 42.39 1.71 50.34 o -7 17 1 0.08 -47.73 31.82 o -5 17 1 76.62 46.22 31.53 o -3 17 1 15.80 13.86 27.27 o -1 17 1 1675.89 1615.22 68.40 o 1 17 1 1682.06 1635.11 63.84 o 3 17 1 42.89 -22.20 29.37 o 5 17 1 77.16 23.53 32.63 o 7 17 1 2.99 24.99 50.10 o -8 18 1 64.43 15.00 72.72 o -6 18 1 47.25 67.59 36.76 o -4 18 1 772.56 774.44 49.50 o -2 18 1 119.80 129.14 76.86 o 0 18 1 30.44 8.37 34.02 o 2 18 1 451.07 410.44 44.01 o 4 18 1 28.50 -12.42 29.68 o 6 18 1 16.06 -6.92 33.93 o 8 18 1 70.46 132.06 71.62 o -7 19 1 92.09 74.01 71.28 o -5 19 1 153.48 124.28 39.23 o -3 19 1 97.47 105.60 78.81 o -1 19 1 9.87 -14.47 36.27 o 1 19 1 165.04 229.08 45.68 o 3 19 1 0.65 -33.05 32.18 o 5 19 1 0.55 -16.70 58.86 o 7 19 1 33.28 -9.84 51.21 o -6 20 1 30.09 -6.44 54.49 o -4 20 1 8.08 4.26 42.88 o -2 20 1 96.26 26.78 40.18 o 0 20 1 53.79 -10.46 38.74 o 2 20 1 89.39 102.38 44.72 o 4 20 1 4.70 -20.57 60.17 o 6 20 1 28.77 2.96 38.54 o -5 21 1 0.85 -60.17 40.11 o -3 21 1 29.65 88.51 45.51 o -1 21 1 26.51 47.24 41.96 o 1 21 1 89.45 105.78 43.88 o 3 21 1 0.11 -61.60 41.07 o 5 21 1 15.09 -42.10 40.22 o -2 22 1 18.25 38.69 44.95 o 0 22 1 0.10 -49.89 43.40 o 2 22 1 85.16 103.87 47.29 o -14 0 2 0.96 -31.43 52.53 o -12 0 2 32.92 -35.01 59.95 o -10 0 2 68.23 93.96 34.35 o -8 0 2 110.08 150.94 40.76 o -6 0 2 17976.72 18084.50 246.87 o -4 0 2 14153.98 14924.38 196.97 o -2 0 2 675.45 666.82 30.10 o 0 0 2 2594.18 2192.40 52.43 o 2 0 2 4118.74 4489.64 96.73 o 4 0 2 1588.28 1286.96 54.96 o 6 0 2 780.75 756.50 38.76 o 8 0 2 740.89 696.68 59.19 o 10 0 2 466.24 477.16 52.67 o 12 0 2 8.24 31.97 43.38 o -13 1 2 144.98 177.13 34.23 o -11 1 2 25.20 -23.55 26.03 o -9 1 2 819.99 840.43 35.72 o -7 1 2 1340.12 1104.38 38.71 o -5 1 2 8153.85 8059.36 102.47 o -3 1 2 1495.22 1360.42 28.21 o -1 1 2 4679.87 4755.46 67.86 o 1 1 2 242.89 270.92 14.21 o 3 1 2 14315.05 14849.62 170.63 o 5 1 2 747.37 620.67 25.64 o 7 1 2 1081.96 1080.86 39.37 o 9 1 2 105.22 113.83 26.12 o 11 1 2 78.35 44.23 27.80 o 13 1 2 19.70 76.15 100.37 o -14 2 2 6.46 24.46 41.29 o -12 2 2 51.27 23.95 29.49 o -10 2 2 749.73 787.60 40.40 o -8 2 2 678.16 620.98 34.78 o -6 2 2 457.14 478.16 27.04 o -4 2 2 700.37 717.50 24.82 o -2 2 2 5063.84 5030.38 59.75 o 0 2 2 13130.26 12698.86 249.11 o 2 2 2 48723.97 50484.02 508.53 o 4 2 2 2467.98 2348.56 46.18 o 6 2 2 1.15 -7.45 15.38 o 8 2 2 616.34 652.09 41.03 o 10 2 2 1.74 12.06 25.06 o 12 2 2 86.26 32.39 35.20 o -13 3 2 5.24 -11.07 33.88 o -11 3 2 252.14 282.67 42.13 o -9 3 2 101.16 51.49 27.06 o -7 3 2 839.46 957.49 40.69 o -5 3 2 914.05 952.97 30.06 o -3 3 2 389.74 431.46 19.21 o -1 3 2 9955.48 9867.43 89.28 o 1 3 2 165014.84 166719.67 1384.83 o 3 3 2 5507.98 5123.93 67.59 o 5 3 2 1303.74 1488.55 43.85 o 7 3 2 898.91 915.37 37.50 o 9 3 2 422.51 418.08 39.77 o 11 3 2 202.33 273.31 40.73 o 13 3 2 3.93 -48.72 39.94 o -14 4 2 2.08 -64.33 42.89 o -12 4 2 23.40 39.54 34.57 o -10 4 2 1220.43 1017.91 46.94 o -8 4 2 76.79 49.97 22.54 o -6 4 2 880.13 740.81 30.76 o -4 4 2 6139.24 6199.85 81.73 o -2 4 2 303.27 303.01 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