#------------------------------------------------------------------------------ #$Date: 2010-02-13 12:42:52 +0200 (Sat, 13 Feb 2010) $ #$Revision: 986 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2224670.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_2224670_Fobs loop_ _publ_author_name 'Nogueira, Thais C. M.' 'de Souza, Marcus V. N.' 'Wardell, James L.' 'Wardell, Solange M. S. V.' 'Tiekink, Edward R. T.' _publ_section_title ; N-(4-Bromophenyl)-2-(2-thienyl)acetamide ; _journal_coeditor_code HG2617 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o177 _journal_volume 66 _journal_year 2010 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 76.419 _cell_angle_beta 88.437 _cell_angle_gamma 84.479 _cell_length_a 4.7517 _cell_length_b 10.7283 _cell_length_c 11.7964 _exptl_crystal_F_000 295.95 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file hg2617Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Template texray.inf' _shelx_refln_list_code 4 _shelx_f_calc_maximum 140.73 _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' loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas 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866.72 890.03 13.39 o 4 3 0 8.85 12.58 4.24 o 5 3 0 1.80 0.38 4.97 o -5 4 0 0.88 -4.30 5.96 o -4 4 0 439.12 433.69 17.76 o -3 4 0 156.43 152.81 7.63 o -2 4 0 2302.58 2360.33 29.70 o -1 4 0 3.49 3.64 1.87 o 0 4 0 1554.53 1570.80 23.63 o 1 4 0 115.00 110.59 4.09 o 2 4 0 587.60 592.47 11.36 o 3 4 0 846.72 811.05 10.03 o 4 4 0 29.93 40.96 7.48 o 5 4 0 847.09 837.08 35.60 o -4 5 0 0.40 -2.95 3.65 o -3 5 0 253.50 250.20 6.66 o -2 5 0 46.92 50.72 4.68 o -1 5 0 73.63 66.87 3.03 o 0 5 0 2468.40 2423.01 65.30 o 1 5 0 1163.38 1126.93 14.95 o 2 5 0 668.16 687.05 13.51 o 3 5 0 324.86 320.06 5.62 o 4 5 0 391.70 379.33 16.02 o 5 5 0 20.03 14.31 5.88 o -4 6 0 53.07 40.61 7.06 o -3 6 0 38.79 31.94 4.31 o -2 6 0 450.98 466.11 7.40 o -1 6 0 994.79 982.30 15.69 o 0 6 0 3754.33 3711.40 103.83 o 1 6 0 121.56 135.65 4.79 o 2 6 0 119.56 115.98 5.23 o 3 6 0 1350.94 1364.47 21.43 o 4 6 0 39.98 22.02 9.46 o 5 6 0 163.57 179.44 13.15 o -4 7 0 0.99 -1.10 8.13 o -3 7 0 227.05 230.15 7.17 o -2 7 0 34.48 34.03 2.39 o -1 7 0 1742.55 1811.98 57.65 o 0 7 0 370.30 379.74 15.78 o 1 7 0 24.54 26.35 4.11 o 2 7 0 790.90 805.67 21.62 o 3 7 0 178.21 177.33 10.81 o 4 7 0 305.04 319.47 17.14 o -3 8 0 55.32 37.04 4.65 o -2 8 0 907.08 920.66 20.65 o -1 8 0 345.30 337.47 24.01 o 0 8 0 257.15 271.31 16.16 o 1 8 0 1467.25 1457.70 42.06 o 2 8 0 16.58 16.77 9.86 o 3 8 0 987.06 1042.11 24.55 o 4 8 0 0.82 -2.37 6.21 o -3 9 0 348.33 351.33 14.46 o -2 9 0 237.45 248.67 19.96 o -1 9 0 8.23 6.92 2.89 o 0 9 0 1332.44 1375.13 32.23 o 1 9 0 6.40 5.71 3.58 o 2 9 0 547.71 582.61 26.99 o 3 9 0 43.33 25.64 5.65 o 4 9 0 194.31 184.74 10.02 o -2 10 0 88.53 75.87 6.92 o -1 10 0 436.23 497.26 32.19 o 0 10 0 2.46 8.82 5.96 o 1 10 0 345.81 312.42 13.90 o 2 10 0 16.55 12.74 9.66 o 3 10 0 333.61 357.87 21.71 o -2 11 0 98.19 83.50 19.45 o -1 11 0 39.31 31.09 3.94 o 0 11 0 106.47 123.43 7.32 o 1 11 0 184.45 180.04 19.85 o 2 11 0 112.44 104.18 8.01 o 3 11 0 153.89 139.60 9.60 o 0 12 0 127.97 119.74 20.78 o 1 12 0 149.51 145.64 8.56 o -1 -12 1 315.25 329.19 17.30 o 0 -12 1 0.50 -5.41 3.86 o -2 -11 1 350.18 375.92 16.20 o -1 -11 1 1.30 11.11 4.23 o 0 -11 1 336.05 365.93 51.95 o 1 -11 1 182.31 162.53 20.91 o -3 -10 1 241.07 244.58 18.38 o -2 -10 1 8.63 23.69 9.46 o -1 -10 1 137.83 136.12 12.82 o 0 -10 1 0.64 4.16 4.32 o 1 -10 1 187.28 163.68 21.45 o 2 -10 1 1.31 1.34 8.39 o -4 -9 1 350.54 333.26 26.18 o -3 -9 1 240.28 223.49 15.85 o -2 -9 1 27.01 22.50 3.87 o -1 -9 1 5.10 6.05 3.42 o 0 -9 1 780.94 801.12 20.16 o 1 -9 1 518.16 478.79 21.16 o 2 -9 1 135.74 144.21 8.21 o 3 -9 1 83.62 81.23 25.44 o -4 -8 1 94.76 107.18 10.66 o -3 -8 1 37.53 32.21 8.42 o -2 -8 1 2.36 3.42 5.33 o -1 -8 1 2624.82 2709.67 38.24 o 0 -8 1 81.72 75.56 11.39 o 1 -8 1 710.77 667.39 15.66 o 2 -8 1 3.59 4.29 1.75 o 3 -8 1 76.72 66.61 3.82 o -4 -7 1 244.68 270.32 17.94 o -3 -7 1 106.44 100.06 7.07 o -2 -7 1 3327.61 3526.04 49.21 o -1 -7 1 356.80 356.54 7.21 o 0 -7 1 714.92 736.05 24.42 o 1 -7 1 176.28 166.68 6.80 o 2 -7 1 67.21 62.93 4.33 o 3 -7 1 454.03 451.86 10.07 o 4 -7 1 3.52 11.34 4.26 o -5 -6 1 100.34 111.04 11.32 o -4 -6 1 53.36 54.33 7.80 o -3 -6 1 594.25 581.58 16.99 o -2 -6 1 458.37 444.34 13.16 o -1 -6 1 1055.79 1052.62 14.68 o 0 -6 1 312.24 297.65 6.48 o 1 -6 1 82.33 87.16 2.21 o 2 -6 1 1650.61 1647.72 30.38 o 3 -6 1 192.12 151.07 4.69 o 4 -6 1 60.78 69.63 18.12 o -5 -5 1 32.53 30.93 8.27 o -4 -5 1 498.62 504.18 22.98 o -3 -5 1 55.40 54.13 5.47 o -2 -5 1 2124.67 2198.06 48.69 o -1 -5 1 1325.51 1414.58 26.47 o 0 -5 1 214.63 221.86 6.18 o 1 -5 1 2281.30 2280.98 46.78 o 2 -5 1 946.90 931.62 14.23 o 3 -5 1 64.98 64.38 3.88 o 4 -5 1 7.97 10.42 2.57 o -5 -4 1 121.07 115.01 6.58 o -4 -4 1 55.43 59.33 5.79 o -3 -4 1 1178.60 1199.85 17.37 o -2 -4 1 33.49 30.31 1.76 o -1 -4 1 722.58 713.79 9.16 o 0 -4 1 1237.51 1194.93 19.07 o 1 -4 1 104.23 97.28 4.93 o 2 -4 1 215.51 194.28 6.55 o 3 -4 1 60.70 67.51 6.75 o 4 -4 1 656.09 667.60 13.41 o 5 -4 1 1.58 4.46 4.07 o -5 -3 1 1.23 1.12 5.23 o -4 -3 1 1041.62 1053.46 17.16 o -3 -3 1 4.75 2.44 3.42 o -2 -3 1 9.52 12.61 2.08 o -1 -3 1 5559.96 5936.70 62.88 o 0 -3 1 809.19 816.04 18.29 o 1 -3 1 2581.95 2597.00 52.95 o 2 -3 1 341.00 352.84 9.00 o 3 -3 1 1366.60 1460.72 24.47 o 4 -3 1 382.49 434.80 9.01 o 5 -3 1 111.57 115.34 13.94 o -5 -2 1 76.21 90.34 6.34 o -4 -2 1 123.97 137.06 7.63 o -3 -2 1 37.98 34.74 3.63 o -2 -2 1 2714.39 2901.96 31.96 o -1 -2 1 4181.33 4640.58 46.84 o 0 -2 1 488.19 445.55 12.48 o 1 -2 1 2.30 6.58 2.68 o 2 -2 1 1185.87 1203.46 15.55 o 3 -2 1 108.74 102.22 4.91 o 4 -2 1 748.15 779.03 21.58 o 5 -2 1 1.98 14.30 3.75 o -5 -1 1 15.95 19.57 5.34 o -4 -1 1 287.57 265.20 6.16 o -3 -1 1 85.47 60.71 4.18 o -2 -1 1 2131.74 2176.54 23.96 o -1 -1 1 913.66 872.14 13.43 o 0 -1 1 323.87 333.24 10.89 o 1 -1 1 2716.79 2611.55 32.52 o 2 -1 1 273.94 269.31 5.66 o 3 -1 1 895.47 838.58 11.14 o 4 -1 1 104.51 109.94 4.94 o 5 -1 1 8.14 -4.37 7.27 o -5 0 1 2.82 2.94 3.77 o -4 0 1 40.68 34.80 2.82 o -3 0 1 1306.04 1321.56 17.59 o -2 0 1 2500.69 2644.22 31.29 o -1 0 1 85.60 101.70 2.09 o 1 0 1 21.52 20.58 1.34 o 2 0 1 3960.12 3992.38 48.36 o 3 0 1 33.65 39.41 2.68 o 4 0 1 60.88 73.72 3.80 o 5 0 1 57.91 39.46 3.24 o -5 1 1 85.38 89.26 9.39 o -4 1 1 430.76 415.86 8.79 o -3 1 1 1107.54 1130.31 15.31 o -2 1 1 628.35 639.16 14.02 o -1 1 1 8855.05 9183.66 101.77 o 1 1 1 8413.96 8910.54 92.69 o 2 1 1 90.58 105.04 2.55 o 3 1 1 380.04 397.37 5.80 o 4 1 1 606.88 571.98 14.15 o 5 1 1 328.03 332.11 11.81 o -5 2 1 35.81 45.92 4.86 o -4 2 1 784.84 848.09 18.31 o -3 2 1 552.38 522.28 9.10 o -2 2 1 2027.81 2092.25 26.07 o -1 2 1 1211.14 1281.22 17.59 o 0 2 1 1185.63 1194.50 18.21 o 1 2 1 131.16 147.18 3.29 o 2 2 1 4177.75 4347.01 46.64 o 3 2 1 931.47 964.76 11.86 o 4 2 1 204.30 214.78 12.98 o 5 2 1 13.43 29.09 5.89 o -5 3 1 24.17 34.78 5.61 o -4 3 1 314.56 315.06 7.45 o -3 3 1 54.47 59.82 5.06 o -2 3 1 968.88 1070.15 17.12 o -1 3 1 4079.13 4133.37 54.03 o 0 3 1 15.03 19.74 1.30 o 1 3 1 2981.46 3090.64 38.20 o 2 3 1 1578.93 1750.70 20.86 o 3 3 1 62.56 49.70 2.72 o 4 3 1 654.35 643.56 27.70 o 5 3 1 75.72 77.74 4.21 o -5 4 1 13.22 15.15 6.66 o -4 4 1 105.85 122.99 4.78 o -3 4 1 217.93 200.85 4.51 o -2 4 1 1461.55 1413.99 30.07 o -1 4 1 156.05 160.98 5.58 o 0 4 1 991.52 994.59 15.98 o 1 4 1 1337.08 1549.25 21.22 o 2 4 1 547.08 520.09 9.69 o 3 4 1 503.07 499.96 8.09 o 4 4 1 288.84 295.97 6.83 o 5 4 1 28.52 33.54 6.04 o -4 5 1 80.50 71.02 4.23 o -3 5 1 1351.14 1358.02 38.13 o -2 5 1 85.86 83.38 5.30 o -1 5 1 1190.88 1211.57 23.14 o 0 5 1 27.89 20.83 3.32 o 1 5 1 616.69 598.52 10.74 o 2 5 1 854.14 804.61 13.12 o 3 5 1 752.49 730.86 16.15 o 4 5 1 359.74 367.52 19.27 o 5 5 1 4.80 11.26 4.73 o -4 6 1 534.56 571.61 20.89 o -3 6 1 24.27 28.36 6.70 o -2 6 1 67.36 63.76 2.99 o -1 6 1 168.03 138.07 8.87 o 0 6 1 419.37 367.57 10.65 o 1 6 1 1955.60 1971.04 34.04 o 2 6 1 1428.12 1462.56 23.57 o 3 6 1 87.87 71.56 6.33 o 4 6 1 69.30 53.53 4.35 o 5 6 1 214.81 228.21 13.04 o -4 7 1 0.06 -3.01 4.32 o -3 7 1 149.12 157.82 12.27 o -2 7 1 264.23 231.28 8.31 o -1 7 1 1112.76 1110.55 20.95 o 0 7 1 380.44 382.23 9.56 o 1 7 1 1782.15 1850.94 33.66 o 2 7 1 479.31 471.32 10.08 o 3 7 1 128.93 114.89 5.25 o 4 7 1 658.43 706.38 25.35 o -4 8 1 161.17 161.75 9.78 o -3 8 1 3.09 12.32 4.25 o -2 8 1 450.64 425.59 7.68 o -1 8 1 215.35 225.54 17.80 o 0 8 1 510.56 487.83 12.21 o 1 8 1 246.68 237.71 5.49 o 2 8 1 15.49 9.64 7.27 o 3 8 1 339.31 373.59 9.55 o 4 8 1 143.65 173.44 17.59 o -3 9 1 77.35 97.53 14.25 o -2 9 1 234.35 238.76 12.81 o -1 9 1 454.91 466.00 13.16 o 0 9 1 123.86 119.81 8.37 o 1 9 1 297.33 292.83 21.34 o 2 9 1 1469.55 1538.38 33.42 o 3 9 1 8.71 4.83 3.53 o 4 9 1 192.12 202.25 14.14 o -3 10 1 316.78 261.52 13.47 o -2 10 1 122.16 136.22 12.76 o -1 10 1 218.26 185.94 6.76 o 0 10 1 182.23 190.25 7.98 o 1 10 1 1074.18 1142.40 36.30 o 2 10 1 1.86 -0.20 8.62 o 3 10 1 293.98 267.27 21.45 o -2 11 1 4.34 14.63 6.79 o -1 11 1 180.42 190.33 9.50 o 0 11 1 464.67 482.19 29.97 o 1 11 1 68.08 95.35 7.59 o 2 11 1 608.70 654.09 30.77 o 3 11 1 5.51 3.33 5.04 o -1 12 1 135.91 136.55 13.85 o 0 12 1 31.09 9.91 15.59 o 1 12 1 306.70 300.34 43.43 o 2 12 1 8.52 18.26 23.71 o -2 -11 2 323.53 280.20 12.04 o -1 -11 2 0.60 18.00 4.13 o 0 -11 2 465.76 508.78 28.51 o 1 -11 2 48.72 41.56 7.46 o -3 -10 2 433.04 392.52 18.01 o -2 -10 2 38.14 44.34 5.33 o -1 -10 2 971.91 1010.83 31.08 o 0 -10 2 13.61 14.65 5.90 o 1 -10 2 361.40 337.26 13.18 o 2 -10 2 180.31 231.95 9.99 o -3 -9 2 34.17 14.16 7.46 o -2 -9 2 1011.24 985.37 20.68 o -1 -9 2 2.76 -1.70 1.89 o 0 -9 2 31.40 33.36 6.04 o 1 -9 2 73.05 81.53 6.03 o 2 -9 2 273.81 277.41 14.33 o 3 -9 2 83.80 104.87 6.90 o -4 -8 2 136.65 140.08 12.89 o -3 -8 2 624.42 626.14 32.15 o -2 -8 2 63.45 47.14 5.11 o -1 -8 2 29.19 23.66 4.07 o 0 -8 2 575.43 529.25 12.66 o 1 -8 2 986.08 1009.34 25.14 o 2 -8 2 160.27 159.74 8.35 o 3 -8 2 48.79 55.15 6.59 o -4 -7 2 317.66 332.02 30.34 o -3 -7 2 0.63 4.66 3.25 o -2 -7 2 302.75 327.48 7.80 o -1 -7 2 72.37 60.00 4.83 o 0 -7 2 1972.38 1962.97 25.31 o 1 -7 2 75.99 72.57 5.02 o 2 -7 2 409.60 371.88 6.89 o 3 -7 2 162.79 152.05 4.81 o 4 -7 2 9.31 10.70 3.12 o -4 -6 2 184.31 198.86 9.33 o -3 -6 2 1081.07 1085.43 33.76 o -2 -6 2 1.25 0.37 2.48 o -1 -6 2 2179.15 2228.98 28.65 o 0 -6 2 28.46 23.65 1.41 o 1 -6 2 1131.51 1148.04 19.82 o 2 -6 2 495.57 486.84 9.04 o 3 -6 2 1.71 4.71 1.42 o 4 -6 2 244.04 284.47 26.64 o -5 -5 2 69.73 60.42 4.61 o -4 -5 2 328.21 356.78 19.11 o -3 -5 2 230.47 237.34 8.46 o -2 -5 2 783.10 776.72 22.41 o -1 -5 2 23.60 15.36 1.74 o 0 -5 2 2200.07 2306.63 46.27 o 1 -5 2 2015.53 2088.88 42.28 o 2 -5 2 12.75 12.08 3.85 o 3 -5 2 859.64 857.25 16.81 o 4 -5 2 141.22 146.01 6.78 o -5 -4 2 51.13 40.07 6.65 o -4 -4 2 0.47 -2.98 2.82 o -3 -4 2 1002.16 1022.67 20.16 o -2 -4 2 955.85 985.24 15.71 o -1 -4 2 2579.95 2746.31 32.16 o 0 -4 2 3553.51 3691.28 48.48 o 1 -4 2 945.13 946.09 25.71 o 2 -4 2 1021.15 1010.98 15.64 o 3 -4 2 130.18 119.21 11.33 o 4 -4 2 30.61 25.19 2.25 o 5 -4 2 41.29 45.29 4.46 o -5 -3 2 9.67 6.08 3.13 o -4 -3 2 477.03 452.95 10.84 o -3 -3 2 628.98 576.18 13.91 o -2 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