#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2011281.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_2011281_Fobs loop_ _publ_author_name 'Maiti, Susim' 'Mukherjee, Monika' 'Nandi, Bidisha' 'Helliwell, Madeleine' 'Kundu, Nitya G.' _publ_section_title ; (E)-2-[2-(1-Naphthyl)vinyl]-3-tosyl-2,3-dihydro-1,3-benzothiazole ; _journal_issue 8 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 992 _journal_page_last 994 _journal_volume 56 _journal_year 2000 _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 90.00 _cell_angle_beta 98.52 _cell_angle_gamma 90.00 _cell_length_a 10.006 _cell_length_b 8.543 _cell_length_c 26.09 _exptl_crystal_F_000 928.00 _reflns_d_resolution_high 0.7874 _[local]_cod_data_source_file sk1385IIsup2.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title 'P21/n NGK6 ( C 104 H 84 S 8 N 4 O 8 )' _shelx_refln_list_code 4 _shelx_f_calc_maximum 245.95 _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 9373.73 9133.23 112.10 o 4 0 0 1544.58 1500.07 37.90 o 6 0 0 144.12 130.65 13.28 o 8 0 0 0.55 48.17 24.60 o 10 0 0 24.81 2.00 50.85 o 1 1 0 309.79 302.59 12.98 o 2 1 0 8830.02 8921.82 112.23 o 3 1 0 134.18 117.32 10.28 o 4 1 0 259.73 211.01 20.78 o 5 1 0 32.65 21.45 11.26 o 6 1 0 31.01 7.80 23.49 o 7 1 0 423.88 442.50 35.55 o 9 1 0 245.73 281.65 30.48 o 10 1 0 283.73 316.54 29.94 o 11 1 0 21.89 -75.82 75.82 o 0 2 0 887.94 966.14 24.84 o 1 2 0 15384.57 15590.35 185.65 o 2 2 0 477.20 480.40 21.56 o 3 2 0 1761.70 1793.43 41.39 o 4 2 0 315.21 304.94 23.00 o 5 2 0 922.04 858.65 37.30 o 6 2 0 520.80 410.60 32.65 o 7 2 0 547.81 661.13 50.87 o 8 2 0 101.53 33.07 29.95 o 9 2 0 15.05 -30.44 45.56 o 10 2 0 22.91 6.35 31.75 o 11 2 0 3.17 -49.60 49.60 o 1 3 0 1855.72 1725.96 39.56 o 2 3 0 647.75 702.79 28.72 o 3 3 0 136.27 122.42 12.20 o 4 3 0 313.30 278.69 24.95 o 5 3 0 25.39 27.41 12.74 o 6 3 0 132.43 165.06 16.61 o 7 3 0 24.75 48.64 26.65 o 8 3 0 8.42 -33.56 45.61 o 9 3 0 72.79 108.41 27.56 o 10 3 0 26.70 -19.61 44.88 o 0 4 0 11497.74 10809.49 147.72 o 1 4 0 5072.79 4687.14 80.32 o 2 4 0 8.85 8.50 21.51 o 3 4 0 487.20 507.34 30.10 o 4 4 0 359.79 355.85 30.68 o 5 4 0 819.68 781.04 39.39 o 6 4 0 770.49 826.37 56.12 o 7 4 0 640.83 572.80 57.09 o 8 4 0 3.55 -7.33 44.93 o 9 4 0 28.24 -11.03 47.10 o 10 4 0 34.33 26.44 23.57 o 1 5 0 0.43 -22.43 22.43 o 2 5 0 44.37 88.87 13.55 o 3 5 0 130.08 135.80 15.23 o 4 5 0 6.19 9.01 24.31 o 5 5 0 1076.71 1025.06 47.13 o 6 5 0 79.72 52.89 27.23 o 7 5 0 93.52 79.04 28.19 o 8 5 0 41.28 -23.96 46.83 o 9 5 0 0.04 -14.80 42.87 o 11 5 0 4.00 16.56 13.03 o 0 6 0 81.30 69.20 15.11 o 1 6 0 86.29 60.43 16.25 o 2 6 0 439.97 424.95 36.24 o 3 6 0 121.61 118.01 17.23 o 4 6 0 175.47 185.60 18.49 o 5 6 0 419.33 439.84 37.99 o 6 6 0 104.94 128.05 28.24 o 7 6 0 117.65 153.11 28.13 o 8 6 0 5.75 -4.30 25.72 o 10 6 0 32.66 -30.24 30.24 o 1 7 0 272.71 246.37 24.75 o 2 7 0 150.40 134.77 19.10 o 3 7 0 234.59 270.32 23.26 o 4 7 0 467.60 442.18 39.84 o 5 7 0 49.13 13.37 18.35 o 6 7 0 272.90 273.31 30.91 o 7 7 0 3.41 0.11 44.77 o 8 7 0 15.26 -42.43 42.43 o 9 7 0 17.94 13.71 33.08 o 0 8 0 207.64 177.97 21.50 o 1 8 0 135.20 133.39 19.50 o 2 8 0 43.84 39.95 18.69 o 3 8 0 149.68 113.94 19.85 o 4 8 0 38.58 30.25 17.52 o 5 8 0 29.78 -37.91 46.83 o 6 8 0 302.56 250.16 29.44 o 7 8 0 0.01 11.05 39.07 o 8 8 0 58.95 -5.81 34.78 o 1 9 0 2.92 -30.04 30.04 o 2 9 0 11.20 -7.13 34.14 o 3 9 0 231.47 317.55 29.34 o 4 9 0 214.56 191.95 28.95 o 5 9 0 399.36 464.57 44.11 o 6 9 0 21.37 -20.90 33.32 o 7 9 0 20.67 33.51 14.33 o 0 10 0 91.23 88.53 25.84 o 1 10 0 12.38 28.80 24.67 o 2 10 0 101.42 121.45 21.67 o 3 10 0 1.92 -26.60 32.59 o 4 10 0 0.32 10.59 28.18 o -11 0 1 74.22 75.37 32.78 o -7 0 1 51.00 62.32 13.46 o -5 0 1 328.00 382.81 23.87 o -3 0 1 19352.23 18791.39 224.56 o -1 0 1 10694.41 9802.49 115.49 o 1 0 1 1148.65 1060.99 20.75 o 3 0 1 4763.61 4658.31 72.64 o 5 0 1 1546.91 1503.46 45.02 o 7 0 1 1161.51 1033.17 47.69 o 11 0 1 12.82 -42.19 69.15 o -11 1 1 100.91 56.73 53.11 o -10 1 1 0.37 -46.67 47.00 o -9 1 1 1.07 -47.75 47.75 o -8 1 1 145.23 130.04 25.76 o -7 1 1 994.41 872.52 44.09 o -6 1 1 439.69 432.17 30.93 o -5 1 1 4.36 14.23 10.84 o -4 1 1 498.91 498.78 24.65 o -3 1 1 36.93 53.66 9.37 o -2 1 1 5460.68 5263.36 71.95 o -1 1 1 572.33 538.75 15.24 o 0 1 1 1459.53 1294.94 48.87 o 1 1 1 3005.13 2886.53 41.62 o 2 1 1 1.76 -1.88 10.41 o 3 1 1 538.93 489.34 23.84 o 4 1 1 122.48 131.75 11.47 o 5 1 1 414.71 391.62 26.83 o 6 1 1 101.51 90.37 13.23 o 7 1 1 50.09 67.74 14.67 o 8 1 1 613.79 680.10 61.67 o 9 1 1 253.70 327.08 30.88 o 10 1 1 7.40 31.73 26.11 o 11 1 1 103.15 131.93 30.69 o -11 2 1 0.22 -39.39 41.58 o -10 2 1 183.49 172.43 27.53 o -9 2 1 47.64 60.70 27.09 o -8 2 1 691.84 766.15 58.74 o -7 2 1 28.43 41.08 15.27 o -6 2 1 571.99 562.60 33.52 o -5 2 1 127.80 152.54 13.71 o -4 2 1 2373.69 2296.50 51.71 o -3 2 1 220.41 215.82 15.20 o -2 2 1 14859.79 14426.51 176.57 o -1 2 1 17938.20 18525.94 217.58 o 0 2 1 4480.13 4026.76 41.29 o 1 2 1 623.99 611.58 22.64 o 2 2 1 699.39 711.31 25.14 o 3 2 1 705.86 678.79 27.98 o 4 2 1 19.68 24.42 10.56 o 5 2 1 825.94 853.52 35.12 o 6 2 1 635.60 689.58 35.89 o 7 2 1 69.39 56.72 25.87 o 8 2 1 2390.27 2435.91 86.75 o 9 2 1 10.15 -7.93 44.92 o 10 2 1 20.07 49.14 26.88 o 11 2 1 0.14 11.70 81.65 o -10 3 1 8.54 12.10 42.90 o -9 3 1 12.71 -4.82 46.94 o -8 3 1 64.24 -26.00 49.99 o -7 3 1 1857.97 1752.82 71.40 o -6 3 1 0.07 4.49 17.31 o -5 3 1 15.06 11.24 12.58 o -4 3 1 120.41 114.33 12.60 o -3 3 1 381.96 448.28 25.86 o -2 3 1 1095.21 1097.23 32.87 o -1 3 1 3164.20 3153.93 55.81 o 0 3 1 2937.49 2992.26 46.02 o 1 3 1 3317.87 3496.14 59.86 o 2 3 1 926.82 916.68 31.12 o 3 3 1 2.78 -19.40 19.40 o 4 3 1 481.99 485.86 28.99 o 5 3 1 284.59 337.21 29.57 o 6 3 1 820.73 831.80 41.81 o 7 3 1 20.87 42.23 26.36 o 8 3 1 307.65 317.83 30.76 o 9 3 1 37.08 60.81 26.44 o 10 3 1 87.52 157.15 24.74 o -10 4 1 5.97 14.46 24.09 o -9 4 1 128.34 125.75 27.50 o -8 4 1 23.96 44.05 25.67 o -7 4 1 443.98 419.12 39.51 o -6 4 1 6.40 6.05 24.79 o -5 4 1 280.89 295.42 29.26 o -4 4 1 369.24 415.00 29.44 o -3 4 1 574.27 546.58 30.69 o -2 4 1 2552.17 2383.00 54.24 o -1 4 1 802.12 837.03 33.38 o 0 4 1 613.84 602.68 21.28 o 1 4 1 1620.23 1665.27 44.88 o 2 4 1 958.27 923.79 35.61 o 3 4 1 8.10 7.66 21.52 o 4 4 1 0.94 6.38 22.58 o 5 4 1 611.16 621.65 36.54 o 6 4 1 44.39 67.59 25.38 o 7 4 1 343.57 296.46 31.14 o 8 4 1 8.08 0.59 47.23 o 9 4 1 1.55 25.27 25.02 o 10 4 1 32.38 66.06 22.50 o -11 5 1 33.14 40.56 12.23 o -9 5 1 2.53 -18.80 42.44 o -8 5 1 143.27 179.70 26.29 o -7 5 1 26.54 -18.17 49.13 o -6 5 1 302.88 341.86 29.27 o -5 5 1 14.49 21.86 15.39 o -4 5 1 56.97 -2.03 26.80 o -3 5 1 443.61 495.91 32.64 o -2 5 1 349.02 411.10 29.82 o -1 5 1 166.59 208.20 18.66 o 0 5 1 593.15 573.47 22.93 o 1 5 1 1527.45 1425.85 46.11 o 2 5 1 388.38 353.65 29.87 o 3 5 1 322.21 339.05 30.96 o 4 5 1 656.22 597.59 37.61 o 5 5 1 272.53 251.99 22.97 o 6 5 1 3.60 -43.31 47.98 o 7 5 1 0.48 4.83 32.53 o 8 5 1 14.23 -1.57 44.26 o 9 5 1 131.13 148.61 25.27 o 11 5 1 17.73 -24.76 26.24 o -10 6 1 15.23 27.97 16.33 o -9 6 1 8.69 33.03 22.49 o -8 6 1 150.18 121.49 26.87 o -7 6 1 51.83 10.48 49.24 o -6 6 1 91.92 85.96 28.90 o -5 6 1 52.17 -3.64 31.88 o -4 6 1 1.01 -11.13 19.88 o -3 6 1 0.92 -0.22 25.84 o -2 6 1 21.35 65.03 15.25 o -1 6 1 654.58 679.78 37.82 o 0 6 1 210.50 194.10 13.15 o 1 6 1 6.23 0.00 19.17 o 2 6 1 104.40 153.17 17.09 o 3 6 1 0.94 6.62 19.21 o 4 6 1 463.47 442.04 37.68 o 5 6 1 127.95 110.48 19.21 o 6 6 1 273.41 297.09 30.80 o 7 6 1 17.21 -49.43 49.43 o 8 6 1 26.12 -44.37 46.87 o 10 6 1 0.44 -30.41 30.41 o -9 7 1 0.97 -13.12 32.46 o -8 7 1 1.11 13.00 26.33 o -7 7 1 334.94 370.86 34.45 o -6 7 1 220.24 232.60 31.30 o -5 7 1 405.14 327.05 29.63 o -4 7 1 19.32 19.04 17.45 o -3 7 1 11.27 -13.57 29.33 o -2 7 1 6.30 3.22 28.21 o -1 7 1 259.89 307.07 26.08 o 0 7 1 233.44 212.17 22.01 o 1 7 1 575.32 487.51 40.21 o 2 7 1 126.67 94.01 19.10 o 3 7 1 684.01 599.84 45.58 o 4 7 1 28.09 -8.58 22.36 o 5 7 1 16.94 -2.11 29.95 o 6 7 1 11.60 16.02 26.52 o 7 7 1 3.78 -30.38 45.77 o 8 7 1 68.68 5.15 39.75 o 9 7 1 4.33 -34.28 34.28 o -8 8 1 4.26 -35.23 35.23 o -7 8 1 27.15 -40.56 40.56 o -6 8 1 33.40 -4.17 32.10 o -5 8 1 27.70 -11.09 30.87 o -4 8 1 18.57 34.18 16.58 o -3 8 1 104.27 178.05 18.12 o -2 8 1 305.31 238.28 21.89 o -1 8 1 93.51 95.59 19.09 o 0 8 1 125.29 115.29 13.78 o 1 8 1 18.72 -35.66 35.66 o 2 8 1 20.89 26.45 16.90 o 3 8 1 1.49 19.59 17.24 o 4 8 1 0.03 4.19 30.87 o 5 8 1 75.45 11.37 48.81 o 6 8 1 13.14 -0.21 32.35 o 7 8 1 73.44 -36.78 42.07 o 8 8 1 7.88 13.05 33.26 o -7 9 1 66.66 70.63 15.25 o -6 9 1 408.56 496.65 40.39 o -5 9 1 149.64 145.25 23.32 o -4 9 1 38.84 69.39 26.54 o -3 9 1 0.41 41.35 27.08 o -2 9 1 70.74 51.20 29.02 o -1 9 1 49.90 91.27 17.15 o 0 9 1 15.95 28.76 24.77 o 1 9 1 64.45 83.83 18.10 o 2 9 1 188.33 203.98 30.17 o 3 9 1 182.70 184.17 30.04 o 4 9 1 241.74 259.34 28.65 o 5 9 1 50.82 44.40 21.97 o 6 9 1 1.37 16.18 17.43 o -4 10 1 0.27 8.63 29.89 o -3 10 1 75.31 81.34 19.60 o -2 10 1 0.39 -35.07 35.07 o -1 10 1 25.78 41.65 24.85 o 0 10 1 5.82 12.97 20.80 o 1 10 1 37.49 5.83 43.12 o 2 10 1 5.37 -28.29 35.28 o 3 10 1 41.25 66.08 19.30 o 4 10 1 12.87 -17.80 30.24 o -10 0 2 58.71 104.58 25.80 o -8 0 2 400.61 379.22 31.37 o -6 0 2 23.02 3.57 18.49 o -4 0 2 6760.59 6254.55 95.75 o -2 0 2 60492.66 52611.92 627.85 o 0 0 2 10204.48 9416.76 208.02 o 2 0 2 20888.16 18464.65 219.79 o 4 0 2 41.58 50.55 11.26 o 6 0 2 573.96 567.69 34.03 o 10 0 2 158.38 135.25 33.32 o -11 1 2 0.43 -21.86 41.65 o -10 1 2 49.33 22.75 26.94 o -9 1 2 34.55 -51.52 51.52 o -8 1 2 34.62 11.37 41.94 o -7 1 2 75.03 81.74 14.00 o -6 1 2 257.20 221.09 19.33 o -5 1 2 2371.56 2437.05 55.85 o -4 1 2 568.90 526.55 26.63 o -3 1 2 5929.15 5693.83 82.20 o -2 1 2 870.66 851.41 23.81 o -1 1 2 3648.95 3548.46 48.74 o 0 1 2 208.71 185.11 7.58 o 1 1 2 26183.65 25720.38 315.24 o 2 1 2 369.86 286.09 19.17 o 3 1 2 868.24 955.80 29.81 o 4 1 2 501.10 457.97 25.35 o 5 1 2 57.50 47.73 11.94 o 6 1 2 169.01 169.10 14.20 o 7 1 2 2570.92 2419.41 67.76 o 8 1 2 436.96 442.70 36.04 o 9 1 2 30.66 -8.28 47.84 o 10 1 2 322.20 379.92 31.65 o 11 1 2 8.32 -29.97 57.09 o -11 2 2 161.44 147.42 24.84 o -10 2 2 40.54 38.60 25.59 o -9 2 2 115.54 131.45 28.58 o -8 2 2 573.65 567.89 56.49 o -7 2 2 324.57 346.11 32.56 o -6 2 2 663.27 695.35 37.42 o -5 2 2 8648.15 8654.67 130.81 o -4 2 2 2799.55 2919.27 59.52 o -3 2 2 7586.21 7576.49 106.14 o -2 2 2 5786.90 5738.57 81.50 o -1 2 2 12.24 -3.42 15.75 o 0 2 2 265.71 279.49 19.89 o 1 2 2 25578.39 25498.29 294.93 o 2 2 2 3043.82 2853.65 51.13 o 3 2 2 1045.26 986.01 32.49 o 4 2 2 169.00 151.37 13.02 o 5 2 2 989.85 1167.11 42.51 o 6 2 2 292.78 360.48 30.74 o 7 2 2 149.61 186.19 27.47 o 8 2 2 36.68 17.04 50.91 o 9 2 2 46.96 61.56 26.78 o 10 2 2 13.96 10.69 32.23 o -10 3 2 1.38 11.34 42.73 o -9 3 2 0.01 20.82 44.33 o -8 3 2 69.27 -24.99 51.27 o -7 3 2 296.74 265.56 29.28 o -6 3 2 13.70 5.26 14.19 o -5 3 2 1116.87 1130.30 42.15 o -4 3 2 181.09 175.72 15.57 o -3 3 2 637.31 656.14 28.47 o -2 3 2 91.55 97.57 10.21 o -1 3 2 988.22 885.58 28.82 o 0 3 2 2771.84 2578.64 62.05 o 1 3 2 1294.29 1098.66 32.73 o 2 3 2 666.77 688.26 28.17 o 3 3 2 4260.38 4601.76 79.33 o 4 3 2 374.70 389.07 28.67 o 5 3 2 109.68 122.46 14.08 o 6 3 2 16.70 28.61 14.65 o 7 3 2 327.37 314.03 30.23 o 8 3 2 153.93 179.64 29.62 o 9 3 2 224.74 268.69 29.21 o 10 3 2 6.14 -8.57 43.19 o -10 4 2 68.52 81.12 23.68 o -9 4 2 42.63 64.68 25.79 o -8 4 2 55.43 15.53 27.39 o -7 4 2 882.00 833.58 60.49 o -6 4 2 214.14 166.38 27.64 o -5 4 2 11.10 33.22 12.92 o -4 4 2 523.47 587.24 32.21 o -3 4 2 1571.80 1623.11 46.11 o -2 4 2 372.74 348.71 27.74 o -1 4 2 6631.91 6427.79 100.61 o 0 4 2 52.83 68.90 8.67 o 1 4 2 1.57 -20.74 20.74 o 2 4 2 1352.56 1397.95 41.56 o 3 4 2 414.91 381.45 30.66 o 4 4 2 645.31 631.07 35.28 o 5 4 2 92.72 108.85 15.38 o 6 4 2 848.96 830.37 58.47 o 7 4 2 87.06 48.29 28.50 o 8 4 2 0.24 -47.48 47.48 o 9 4 2 29.43 15.30 44.80 o 10 4 2 0.67 -33.46 41.10 o -11 5 2 5.75 16.29 11.81 o -9 5 2 82.55 67.56 25.09 o -8 5 2 26.78 -18.56 48.25 o -7 5 2 70.27 93.41 27.12 o -6 5 2 184.89 182.00 28.52 o -5 5 2 117.68 111.06 16.59 o -4 5 2 13.98 10.56 22.58 o -3 5 2 0.92 -24.62 24.62 o -2 5 2 165.94 136.51 14.95 o -1 5 2 43.77 20.69 13.16 o 0 5 2 5.63 -16.22 16.22 o 1 5 2 2492.70 2235.39 59.08 o 2 5 2 9.60 -17.78 24.03 o 3 5 2 622.10 682.43 35.40 o 4 5 2 145.69 115.49 16.73 o 5 5 2 18.29 31.09 15.72 o 6 5 2 193.51 182.40 30.24 o 7 5 2 429.68 331.22 31.19 o 8 5 2 61.99 48.74 27.76 o 9 5 2 45.98 6.53 45.01 o 11 5 2 103.87 8.85 35.91 o -10 6 2 0.06 -30.41 30.41 o -9 6 2 176.61 174.47 24.26 o -8 6 2 34.86 -6.63 47.08 o -7 6 2 4.24 -51.29 51.29 o -6 6 2 48.42 65.10 27.28 o -5 6 2 0.76 -32.22 32.22 o -4 6 2 184.57 134.40 19.76 o -3 6 2 383.73 417.07 35.19 o -2 6 2 1040.47 1027.44 44.59 o -1 6 2 283.95 325.06 30.67 o 0 6 2 290.57 271.73 20.56 o 1 6 2 105.72 58.16 17.47 o 2 6 2 127.99 147.97 17.08 o 3 6 2 310.75 307.74 23.95 o 4 6 2 38.32 57.43 16.86 o 5 6 2 71.19 80.67 17.17 o 6 6 2 2.44 27.88 26.76 o 7 6 2 31.74 16.62 34.60 o 8 6 2 4.21 15.89 25.27 o 9 6 2 12.57 -7.45 24.30 o 10 6 2 6.10 -5.85 29.97 o -9 7 2 21.78 -12.12 33.79 o -8 7 2 44.00 58.86 23.91 o -7 7 2 3.76 -46.59 46.59 o -6 7 2 330.84 366.50 31.22 o -5 7 2 43.25 50.55 17.43 o -4 7 2 50.61 39.12 18.71 o -3 7 2 145.60 138.86 19.81 o -2 7 2 65.03 -26.09 35.73 o -1 7 2 681.69 649.16 44.93 o 0 7 2 1011.31 977.60 48.33 o 1 7 2 345.36 359.51 28.13 o 2 7 2 875.38 819.09 46.28 o 3 7 2 3.36 9.93 16.42 o 4 7 2 11.77 -21.84 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