#------------------------------------------------------------------------------ #$Date: 2009-05-03 21:56:13 +0300 (Sun, 03 May 2009) $ #$Revision: 691 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2104300.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_2104300_Fobs loop_ _publ_author_name 'Rychlewska, Urszula' 'Plutecka, Agnieszka' 'Hoffmann, Marcin' 'Skowronek, Pawe\/l' 'Gawro\'nska, Krystyna' 'Gawro\'nski, Jacek' _publ_section_title ; Probing the shapes of chiral bis-(o-naphthalimidobenzoyl) systems using X-ray and circular dichroism methods ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 86 _journal_page_last 95 _journal_volume 65 _journal_year 2009 _space_group_IT_number 154 _symmetry_space_group_name_Hall 'P 32 2"' _symmetry_space_group_name_H-M 'P 32 2 1' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _cell_length_a 11.8730 _cell_length_b 11.8730 _cell_length_c 43.0460 _exptl_crystal_F_000 2232.00 _reflns_d_resolution_high 0.8400 _[local]_cod_data_source_file so50183sup4.hkl _[local]_cod_data_source_block 3 #BEGIN Tags that were not found in dictionaries: _shelx_title ' choror in P3(2)21' _shelx_refln_list_code 4 _shelx_F_calc_maximum 341.36 _shelx_F_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z+2/3' '-x+y, -x, z+1/3' 'y, x, -z' 'x-y, -y, -z+1/3' '-x, -x+y, -z+2/3' 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 -1 3 0 6926.52 5175.27 1351.96 o -2 4 0 597.38 525.56 113.11 o -1 4 0 2143.00 2376.59 148.50 o -2 5 0 11222.93 11441.43 145.36 o -1 5 0 1652.36 1653.40 121.70 o 0 5 0 2349.36 2210.19 197.22 o -3 6 0 3702.74 3586.28 207.07 o -2 6 0 3169.88 3465.37 117.33 o -1 6 0 3346.38 3266.10 161.71 o 0 6 0 690.05 697.23 188.80 o -3 7 0 2313.22 2506.48 131.65 o -2 7 0 153.49 227.24 72.34 o -1 7 0 59.50 47.36 49.59 o 0 7 0 505.09 609.73 95.56 o -4 8 0 751.60 869.04 188.47 o -3 8 0 19.77 71.94 77.36 o -2 8 0 1173.06 1398.27 259.61 o -1 8 0 997.70 858.65 309.39 o 0 8 0 19.84 79.72 63.71 o -4 9 0 425.58 387.20 87.77 o -3 9 0 11.75 61.51 79.12 o -2 9 0 243.07 466.72 121.69 o -1 9 0 339.22 390.19 59.94 o 0 9 0 316.43 413.06 122.82 o -5 10 0 1050.58 944.01 149.46 o -4 10 0 92.18 96.98 56.57 o -3 10 0 405.44 401.61 96.96 o -2 10 0 1628.64 1864.51 150.65 o -1 10 0 1461.25 1501.84 85.21 o 0 10 0 1268.60 1139.03 123.76 o -5 11 0 468.40 618.63 82.98 o -4 11 0 481.32 273.92 107.95 o -3 11 0 289.16 297.21 79.57 o -2 11 0 18.17 47.46 65.43 o -1 11 0 119.77 65.21 58.38 o 0 11 0 102.44 55.88 75.10 o -6 12 0 106.22 94.95 85.19 o -5 12 0 212.41 137.65 85.64 o -4 12 0 99.13 85.81 59.73 o -3 12 0 88.50 79.54 76.47 o -2 12 0 10.44 32.16 69.69 o -1 12 0 616.16 511.06 100.24 o 0 12 0 190.02 119.18 116.18 o -6 13 0 67.10 69.65 68.77 o -5 13 0 200.64 131.76 74.05 o -4 13 0 11.81 90.91 83.89 o -3 13 0 39.01 130.98 111.54 o -2 13 0 10.91 76.11 114.73 o -7 14 0 98.49 296.68 224.32 o -6 14 0 30.37 156.66 123.57 o 0 2 1 17601.54 15673.30 130.71 o -2 3 1 9184.00 8752.47 124.85 o -1 3 1 32399.39 26639.68 14858.57 o 0 3 1 23011.93 21585.43 213.99 o -2 4 1 2033.69 2114.65 91.17 o 0 4 1 3241.64 3400.84 157.52 o -4 5 1 138.56 -1.25 14.66 o -3 5 1 2113.09 2038.69 101.33 o -2 5 1 3260.69 3202.44 98.06 o -1 5 1 1039.67 1093.51 149.29 o 0 5 1 2084.84 2425.08 186.69 o -6 6 1 4863.67 4972.93 169.58 o -5 6 1 2564.08 234.61 66.93 o -4 6 1 2308.16 2241.93 100.23 o -3 6 1 2472.18 2398.90 114.09 o -2 6 1 165.44 181.27 135.47 o -1 6 1 1178.49 1437.61 124.82 o 0 6 1 9.57 106.80 82.98 o -7 7 1 2573.97 2628.17 161.70 o -6 7 1 204.17 102.31 86.35 o -5 7 1 428.91 460.94 102.18 o -4 7 1 629.55 693.70 100.45 o -3 7 1 89.85 128.42 73.96 o -2 7 1 2707.85 3055.98 149.30 o -1 7 1 434.78 205.29 181.33 o 0 7 1 470.75 528.26 96.59 o -8 8 1 1112.02 1148.77 119.04 o -7 8 1 771.37 961.53 107.22 o -6 8 1 118.21 108.47 157.75 o -5 8 1 42.91 98.98 63.75 o -4 8 1 550.23 618.29 144.19 o -3 8 1 580.29 437.54 91.99 o -2 8 1 855.99 988.83 126.63 o -1 8 1 104.00 90.49 78.83 o 0 8 1 800.32 922.41 106.75 o -9 9 1 133.47 141.13 64.87 o -8 9 1 517.75 547.70 80.49 o -7 9 1 60.76 129.54 101.14 o -6 9 1 1121.81 1187.37 139.81 o -5 9 1 253.33 351.19 95.51 o -4 9 1 1419.47 1422.55 135.17 o -3 9 1 566.25 497.74 104.76 o -2 9 1 438.21 490.01 127.80 o -1 9 1 2092.25 1969.14 103.28 o 0 9 1 2777.83 2952.15 135.99 o -10 10 1 173.42 115.55 88.55 o -9 10 1 173.82 273.63 57.75 o -8 10 1 621.45 873.50 166.19 o -7 10 1 608.34 663.60 105.85 o -6 10 1 181.06 172.74 66.62 o -5 10 1 235.52 326.45 92.59 o -4 10 1 377.48 493.88 105.29 o -3 10 1 1355.51 1329.06 104.72 o -2 10 1 1857.66 1895.84 159.08 o -1 10 1 2171.92 2206.15 95.83 o 0 10 1 79.39 236.22 105.85 o -11 11 1 59.41 72.81 98.28 o -10 11 1 2.97 68.58 64.53 o -9 11 1 121.39 57.28 92.02 o -8 11 1 734.53 602.15 135.66 o -7 11 1 214.94 219.67 96.70 o -6 11 1 71.25 121.99 75.45 o -5 11 1 28.36 41.53 45.47 o -4 11 1 516.51 337.26 91.58 o -3 11 1 411.35 427.03 123.94 o -2 11 1 359.58 493.96 164.78 o -1 11 1 59.15 93.37 59.61 o 0 11 1 12.44 47.52 90.57 o -12 12 1 0.00 41.33 95.21 o -11 12 1 160.76 127.53 73.97 o -10 12 1 57.51 61.52 85.43 o -9 12 1 177.07 146.16 77.69 o -8 12 1 36.78 81.64 72.31 o -7 12 1 32.45 110.78 74.64 o -6 12 1 10.08 76.21 65.42 o -5 12 1 312.97 310.95 94.70 o -4 12 1 100.46 126.33 62.34 o -3 12 1 25.67 25.42 65.27 o -2 12 1 5.80 97.32 106.42 o -1 12 1 367.71 377.85 104.08 o 0 12 1 19.14 33.27 74.55 o -11 13 1 108.72 90.91 56.29 o -10 13 1 7.73 65.98 101.15 o -9 13 1 82.51 103.98 65.40 o -8 13 1 8.20 61.50 67.38 o -7 13 1 104.04 166.50 93.84 o -6 13 1 139.19 149.19 104.72 o -5 13 1 42.91 116.85 68.36 o -4 13 1 19.45 110.50 104.48 o -3 13 1 5.18 46.08 79.99 o -2 13 1 58.51 83.91 108.00 o -8 14 1 21.50 85.50 58.66 o -7 14 1 94.55 250.90 136.38 o -6 14 1 98.88 114.82 82.62 o -2 2 2 1682.33 1498.51 64.47 o 0 2 2 22687.09 20586.42 331.45 o -3 3 2 842.35 960.51 111.84 o -2 3 2 584.47 456.68 57.47 o -1 3 2 28549.72 26414.26 132.87 o 0 3 2 4122.86 3747.70 83.30 o -4 4 2 138.36 121.27 99.15 o -3 4 2 5931.31 4433.74 2571.27 o -2 4 2 14296.68 13688.06 235.81 o -1 4 2 4785.65 4491.55 113.37 o 0 4 2 509.41 522.02 80.38 o -5 5 2 1514.70 1498.38 154.82 o -4 5 2 840.34 119.99 186.12 o -3 5 2 336.90 403.67 77.69 o -2 5 2 180.66 207.51 59.88 o -1 5 2 84.87 145.10 76.22 o 0 5 2 18253.51 18877.15 452.86 o -6 6 2 577.56 582.74 144.31 o -5 6 2 5962.26 5806.50 193.06 o -4 6 2 3741.63 3521.95 125.85 o -3 6 2 1304.58 1283.02 107.61 o -2 6 2 4086.80 4567.97 182.54 o -1 6 2 1463.68 931.86 496.40 o 0 6 2 77.51 131.92 80.37 o -7 7 2 1102.82 990.09 168.52 o -6 7 2 128.07 85.38 131.88 o -5 7 2 844.17 1210.02 174.31 o -4 7 2 1312.47 1457.70 120.41 o -3 7 2 488.36 538.14 87.46 o -2 7 2 370.41 629.40 119.01 o -1 7 2 1346.08 1477.57 129.48 o 0 7 2 3.67 59.01 67.07 o -8 8 2 296.41 274.24 131.41 o -7 8 2 125.55 244.79 76.37 o -6 8 2 25.90 177.35 76.23 o -5 8 2 94.64 115.31 80.70 o -4 8 2 506.59 580.84 109.65 o -3 8 2 886.57 810.53 95.04 o -2 8 2 93.03 121.53 84.67 o -1 8 2 1053.91 1006.26 84.53 o 0 8 2 452.96 555.04 135.47 o -9 9 2 1712.04 1997.97 141.31 o -8 9 2 1111.24 1053.69 97.50 o -7 9 2 81.10 69.00 70.67 o -6 9 2 93.12 224.55 90.45 o -5 9 2 318.93 407.36 102.26 o -4 9 2 26.07 63.23 49.93 o -3 9 2 202.58 261.25 96.54 o -2 9 2 455.72 405.16 75.82 o -1 9 2 716.02 683.91 92.98 o 0 9 2 0.27 115.62 62.22 o -10 10 2 13.10 63.80 70.84 o -9 10 2 68.36 126.10 49.94 o -8 10 2 323.14 292.21 80.27 o -7 10 2 136.99 213.32 113.38 o -6 10 2 112.69 212.12 99.25 o -5 10 2 21.62 30.04 52.10 o -4 10 2 146.64 61.23 58.97 o -3 10 2 333.77 256.11 88.99 o -2 10 2 1026.12 1422.78 159.73 o -1 10 2 562.91 768.12 115.42 o 0 10 2 1.69 90.72 70.92 o -11 11 2 7.67 106.83 113.05 o -10 11 2 34.61 87.89 57.02 o -9 11 2 118.52 155.27 100.53 o -8 11 2 233.78 212.10 68.31 o -7 11 2 868.79 933.43 136.68 o -6 11 2 46.39 51.91 47.73 o -5 11 2 26.07 19.05 54.92 o -4 11 2 138.40 73.30 54.49 o -3 11 2 10.23 47.15 67.10 o -2 11 2 67.24 96.45 94.08 o -1 11 2 79.14 30.87 25.10 o 0 11 2 217.37 254.66 136.81 o -12 12 2 2.25 82.18 121.67 o -11 12 2 59.13 119.95 70.22 o -10 12 2 83.05 62.05 83.18 o -9 12 2 354.04 347.95 88.15 o -8 12 2 130.39 179.87 120.25 o -7 12 2 5.32 54.10 71.38 o -6 12 2 15.54 70.80 52.98 o -5 12 2 170.00 131.57 69.47 o -4 12 2 217.72 258.59 111.15 o -3 12 2 134.07 76.73 89.91 o -2 12 2 23.00 122.38 99.90 o -1 12 2 106.58 103.86 72.75 o 0 12 2 39.99 131.80 117.98 o -11 13 2 169.58 101.56 76.51 o -10 13 2 34.01 92.02 76.50 o -9 13 2 59.22 88.28 67.59 o -8 13 2 15.08 48.48 94.70 o -7 13 2 93.18 102.91 59.54 o -6 13 2 141.37 193.20 101.07 o -5 13 2 32.86 133.49 87.58 o -4 13 2 43.50 111.32 92.19 o -3 13 2 261.82 237.75 107.54 o -2 13 2 149.74 90.09 97.01 o -8 14 2 63.53 107.54 100.56 o -7 14 2 16.46 83.96 101.76 o -6 14 2 34.46 106.00 112.32 o -2 2 3 807.49 758.07 28.77 o -1 2 3 490.63 594.34 64.71 o 0 2 3 9201.17 8712.96 162.12 o -3 3 3 3751.35 3275.64 60.09 o -2 3 3 3229.90 3221.80 127.03 o -1 3 3 20296.44 18625.53 116.41 o 0 3 3 3528.09 3417.37 77.82 o -4 4 3 650.15 550.76 118.39 o -3 4 3 7383.04 7094.33 239.11 o -2 4 3 1175.08 1069.21 79.38 o -1 4 3 11281.50 11105.95 124.58 o 0 4 3 1109.44 1064.84 70.56 o -5 5 3 19.78 140.84 136.82 o -4 5 3 1753.64 1766.12 378.57 o -3 5 3 1658.99 1743.37 77.97 o -2 5 3 2540.38 2531.24 77.67 o -1 5 3 2076.30 2054.68 96.36 o 0 5 3 14037.59 14863.92 212.38 o -6 6 3 505.49 449.74 103.39 o -5 6 3 549.38 568.58 34.23 o -4 6 3 1092.65 1286.94 86.81 o -3 6 3 2617.56 2471.50 84.62 o -2 6 3 5651.61 6113.04 149.27 o -1 6 3 1878.57 1516.41 578.93 o 0 6 3 250.85 244.76 87.59 o -7 7 3 102.34 455.54 188.04 o -6 7 3 3.29 163.14 105.51 o -5 7 3 636.27 648.46 97.64 o -4 7 3 477.40 404.12 63.73 o -3 7 3 581.87 636.34 78.41 o -2 7 3 6821.08 7232.84 156.37 o -1 7 3 419.43 562.40 73.53 o 0 7 3 40.25 100.90 63.84 o -8 8 3 325.85 326.78 113.87 o -7 8 3 342.86 413.47 133.13 o -6 8 3 257.35 247.36 79.48 o -5 8 3 210.22 177.19 68.82 o -4 8 3 30.99 131.42 86.23 o -3 8 3 219.31 379.82 89.59 o -2 8 3 1365.92 1433.52 131.82 o -1 8 3 1764.26 1654.83 104.39 o 0 8 3 240.22 127.62 82.83 o -9 9 3 2133.80 2500.04 140.27 o -8 9 3 1198.55 1229.09 117.30 o -7 9 3 716.07 30.21 90.11 o -6 9 3 1122.01 1058.08 95.73 o -5 9 3 65.75 96.49 58.46 o -4 9 3 44.79 66.04 60.19 o -3 9 3 352.31 349.82 88.53 o -2 9 3 834.72 825.22 107.80 o -1 9 3 263.33 257.08 64.56 o 0 9 3 1053.89 927.75 110.52 o -10 10 3 141.03 134.33 73.50 o -9 10 3 1227.81 1254.37 113.96 o -8 10 3 416.63 550.42 142.94 o -7 10 3 201.89 215.79 110.41 o -6 10 3 399.33 372.30 76.19 o -5 10 3 218.01 251.10 67.29 o -4 10 3 560.48 492.25 89.43 o -3 10 3 2028.00 1156.20 668.01 o -2 10 3 1436.07 1479.35 161.59 o -1 10 3 1135.04 1268.69 112.53 o 0 10 3 37.19 70.71 99.72 o -11 11 3 46.10 57.44 78.59 o -10 11 3 41.51 80.57 56.34 o -9 11 3 670.78 743.65 97.58 o -8 11 3 279.21 246.62 90.19 o -7 11 3 96.58 204.30 101.25 o -6 11 3 24.55 23.59 45.74 o -5 11 3 261.85 252.00 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3 4 8472.74 8348.89 145.18 o -2 3 4 3446.10 3328.42 57.62 o -1 3 4 2039.44 2039.17 42.63 o 0 3 4 7698.11 7484.86 97.73 o -4 4 4 322.83 362.99 55.01 o -3 4 4 5902.99 6058.89 147.29 o -2 4 4 1215.60 1230.63 70.78 o -1 4 4 2948.94 2943.51 91.92 o 0 4 4 4108.40 4359.24 102.32 o -5 5 4 4022.52 4359.38 78.88 o -4 5 4 659.26 777.07 62.28 o -3 5 4 122.30 132.22 43.32 o -2 5 4 3419.24 3476.63 129.38 o -1 5 4 5393.68 5443.09 83.86 o 0 5 4 3740.75 3518.90 119.42 o -6 6 4 1433.84 1353.45 68.61 o -5 6 4 1654.22 1522.42 253.43 o -4 6 4 1502.23 1831.24 164.45 o -3 6 4 5743.53 5678.96 103.90 o -2 6 4 3898.87 4487.85 132.27 o -1 6 4 873.77 734.03 71.28 o 0 6 4 1221.72 1175.78 114.70 o -7 7 4 4.34 81.74 130.99 o -6 7 4 1802.79 1881.65 79.57 o -5 7 4 1027.78 1402.03 103.29 o -4 7 4 1356.63 1389.48 89.32 o -3 7 4 845.42 1170.61 113.69 o -2 7 4 1016.75 1050.01 168.88 o -1 7 4 106.81 106.11 44.86 o 0 7 4 160.53 192.60 91.06 o -8 8 4 1078.44 1120.22 192.42 o -7 8 4 90.65 152.90 92.53 o -6 8 4 263.63 253.83 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