#------------------------------------------------------------------------------ #$Date: 2016-04-02 23:01:28 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180903 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/43/2104301.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_2104301_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 5 _symmetry_space_group_name_Hall 'C 2y' _symmetry_space_group_name_H-M 'C 1 2 1' _cell_angle_alpha 90.000 _cell_angle_beta 110.140 _cell_angle_gamma 90.000 _cell_length_a 22.3740 _cell_length_b 9.3190 _cell_length_c 20.5150 _exptl_crystal_F_000 1696.00 _reflns_d_resolution_high 0.8400 _cod_data_source_file so50184sup5.hkl _cod_data_source_block 4 #BEGIN Tags that were not found in dictionaries: _shelx_title ' dachdior in C2' _shelx_refln_list_code 4 _shelx_f_calc_maximum 426.89 _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' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' 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 6 0 0 127924.40 122510.29 534.12 o 8 0 0 42327.91 41667.14 401.63 o 10 0 0 9856.44 10564.84 97.69 o 12 0 0 7460.27 7532.25 175.65 o 14 0 0 7099.33 7141.90 123.84 o 16 0 0 1323.43 1369.90 108.63 o 18 0 0 1759.76 1711.61 114.92 o 20 0 0 4326.48 4477.96 156.34 o 22 0 0 29.05 177.44 125.72 o 24 0 0 85.18 250.23 131.70 o 5 1 0 37557.94 36219.36 274.93 o 7 1 0 3823.07 4056.40 78.57 o 9 1 0 3494.81 3790.49 108.62 o 11 1 0 3410.77 3567.95 74.91 o 13 1 0 3022.01 3202.28 68.96 o 15 1 0 1748.99 1794.61 69.80 o 17 1 0 1518.65 1588.37 67.60 o 19 1 0 833.81 769.46 65.31 o 21 1 0 889.55 958.16 85.90 o 23 1 0 32.22 203.24 81.87 o 0 2 0 8273.36 7773.47 97.44 o 2 2 0 42559.99 40389.36 175.10 o 4 2 0 4998.79 4840.13 44.89 o 6 2 0 135.44 167.98 25.34 o 8 2 0 282.79 261.31 24.18 o 10 2 0 1145.47 1224.60 40.28 o 12 2 0 1450.79 1445.66 42.19 o 14 2 0 655.26 643.06 47.62 o 16 2 0 162.24 139.73 39.97 o 18 2 0 709.79 728.37 59.71 o 20 2 0 1390.18 1324.76 79.49 o 22 2 0 199.44 244.03 78.53 o 24 2 0 154.32 273.94 112.59 o 1 3 0 10.72 26.71 11.41 o 3 3 0 9773.06 10085.54 58.73 o 5 3 0 2261.47 2167.09 42.82 o 7 3 0 18466.78 19692.92 139.06 o 9 3 0 3422.06 3366.07 59.44 o 11 3 0 252.19 267.58 34.98 o 13 3 0 381.30 395.69 49.78 o 15 3 0 1464.24 1429.11 64.49 o 17 3 0 1690.94 1594.63 74.67 o 19 3 0 263.94 236.14 54.86 o 21 3 0 75.72 150.66 63.28 o 23 3 0 216.79 259.91 78.91 o 0 4 0 11058.67 11927.18 97.97 o 2 4 0 16746.50 17414.89 116.76 o 4 4 0 14247.42 15094.55 134.09 o 6 4 0 8790.22 10071.38 97.17 o 8 4 0 3406.45 3348.03 60.15 o 10 4 0 1122.98 1092.65 51.03 o 12 4 0 1849.33 1986.66 61.94 o 14 4 0 2758.29 2868.40 74.64 o 16 4 0 2183.62 2127.06 79.67 o 18 4 0 298.78 269.82 58.51 o 20 4 0 200.90 199.52 74.91 o 22 4 0 9.27 195.58 90.28 o 1 5 0 5613.59 6049.08 65.46 o 3 5 0 6293.32 6782.90 63.73 o 5 5 0 3263.75 3296.44 53.56 o 7 5 0 4427.80 4580.83 71.35 o 9 5 0 2045.38 2101.40 60.05 o 11 5 0 2098.41 2117.75 71.43 o 13 5 0 112.58 130.16 47.06 o 15 5 0 2344.32 2352.33 83.45 o 17 5 0 99.92 57.20 38.26 o 19 5 0 54.35 95.39 54.95 o 21 5 0 34.48 93.46 66.58 o 0 6 0 10343.75 10551.01 128.87 o 2 6 0 2470.50 2628.87 59.94 o 4 6 0 2240.02 2317.60 50.32 o 6 6 0 1622.95 1698.61 52.19 o 8 6 0 429.36 409.84 46.83 o 10 6 0 1539.01 1437.62 62.72 o 12 6 0 699.95 633.56 65.77 o 14 6 0 162.92 168.41 56.73 o 16 6 0 983.20 854.68 79.66 o 18 6 0 456.77 437.38 87.41 o 20 6 0 184.79 164.82 68.84 o 1 7 0 902.37 841.25 59.46 o 3 7 0 2011.16 2068.41 72.30 o 5 7 0 194.91 275.07 62.36 o 7 7 0 205.91 185.59 44.89 o 9 7 0 369.86 380.34 63.30 o 11 7 0 1655.21 1624.22 86.94 o 13 7 0 786.40 645.48 80.63 o 15 7 0 115.62 110.21 57.21 o 17 7 0 705.78 702.00 95.27 o 19 7 0 36.83 99.00 62.56 o 0 8 0 2335.96 2449.73 200.35 o 2 8 0 1606.46 1666.86 130.95 o 4 8 0 422.57 425.04 72.24 o 6 8 0 394.42 315.00 57.72 o 8 8 0 341.82 314.73 81.11 o 10 8 0 2213.60 2069.89 100.75 o 12 8 0 187.45 196.20 56.61 o 14 8 0 482.92 527.96 88.97 o 16 8 0 333.34 326.45 79.30 o 1 9 0 728.82 561.25 134.83 o 3 9 0 437.82 408.25 100.94 o 5 9 0 1742.76 1606.89 125.02 o 7 9 0 20.81 73.05 62.34 o 9 9 0 373.44 391.03 136.37 o 11 9 0 864.66 932.06 168.48 o 13 9 0 88.28 130.46 76.67 o 0 10 0 521.64 395.35 192.46 o 2 10 0 39.37 126.45 101.52 o 4 10 0 31.27 111.06 81.84 o 6 10 0 400.33 449.26 142.03 o 8 10 0 82.02 210.14 137.39 o 10 10 0 2.88 71.34 89.66 o 1 11 0 639.38 721.63 151.62 o 3 11 0 173.28 190.88 91.63 o -24 0 1 166.11 253.97 86.46 o -22 0 1 325.26 493.79 132.76 o -20 0 1 290.96 549.28 182.65 o -18 0 1 0.91 58.63 57.57 o -16 0 1 6292.20 6479.90 227.64 o -14 0 1 907.17 1002.97 63.34 o -12 0 1 8012.73 8394.24 105.87 o -10 0 1 673.02 826.70 50.28 o -8 0 1 13031.25 13316.30 189.82 o -6 0 1 40830.80 39216.04 139.10 o 4 0 1 97939.50 89826.38 555.13 o 6 0 1 27755.98 27264.40 131.29 o 8 0 1 122.42 231.59 55.40 o 10 0 1 3292.15 3316.87 99.72 o 12 0 1 12064.07 11709.13 186.85 o 14 0 1 2094.92 2215.98 95.93 o 16 0 1 1302.74 1209.42 79.98 o 18 0 1 4746.79 5183.62 294.38 o 20 0 1 515.26 571.16 87.75 o 22 0 1 840.99 1346.98 221.67 o 24 0 1 253.34 431.03 342.94 o -25 1 1 10.46 354.98 101.60 o -23 1 1 120.88 182.66 59.76 o -21 1 1 169.16 198.80 52.49 o -19 1 1 126.24 205.57 67.29 o -17 1 1 387.53 497.99 89.09 o -15 1 1 201.51 261.22 47.01 o -13 1 1 3595.39 3759.56 102.39 o -11 1 1 5430.69 5634.11 135.61 o -9 1 1 9705.97 9603.77 77.21 o -7 1 1 1303.09 1364.10 43.88 o -5 1 1 2308.30 2212.65 29.64 o 3 1 1 13365.43 11849.19 158.91 o 5 1 1 32714.93 30256.58 162.32 o 7 1 1 21366.76 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120.74 o 24 2 1 238.99 312.22 111.72 o -23 3 1 50.13 160.00 70.58 o -21 3 1 177.76 187.41 59.60 o -19 3 1 1561.72 1328.41 119.69 o -17 3 1 4794.05 4659.20 126.10 o -15 3 1 1575.99 1565.87 63.85 o -13 3 1 320.68 354.69 47.67 o -11 3 1 261.17 256.24 34.08 o -9 3 1 130.14 131.94 31.15 o -7 3 1 7411.67 7634.79 128.34 o -5 3 1 12094.77 12165.00 77.01 o -3 3 1 6668.81 6989.80 51.79 o -1 3 1 3547.71 3342.77 37.92 o 1 3 1 6993.08 6867.88 46.92 o 3 3 1 1379.68 1224.54 29.80 o 5 3 1 988.25 1069.63 36.42 o 7 3 1 11395.53 11635.85 83.80 o 9 3 1 4020.72 4222.71 53.53 o 11 3 1 6096.37 6452.81 66.12 o 13 3 1 2424.89 2512.83 62.61 o 15 3 1 1111.16 1133.64 61.01 o 17 3 1 66.00 91.97 40.95 o 19 3 1 61.18 86.50 40.91 o 21 3 1 480.77 513.47 103.45 o 23 3 1 55.22 289.66 119.02 o -22 4 1 78.86 200.06 66.12 o -20 4 1 1348.48 1560.52 103.99 o -18 4 1 23.40 96.15 47.61 o -16 4 1 1757.44 1682.40 74.42 o -14 4 1 1545.95 1478.53 64.30 o -12 4 1 816.60 847.02 58.70 o -10 4 1 1057.25 1040.34 53.41 o -8 4 1 6957.67 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5 1 3075.18 3008.77 97.22 o 17 5 1 820.00 709.95 83.58 o 19 5 1 216.98 219.91 64.48 o 21 5 1 159.91 185.86 71.68 o -20 6 1 28.26 104.68 62.46 o -18 6 1 129.62 114.70 54.25 o -16 6 1 3308.32 3331.37 111.98 o -14 6 1 232.99 220.88 62.65 o -12 6 1 806.93 817.15 60.45 o -10 6 1 40.26 72.53 30.97 o -8 6 1 362.19 388.84 44.53 o -6 6 1 1184.00 1184.06 56.14 o -4 6 1 865.59 879.88 50.46 o -2 6 1 2342.81 2250.79 58.01 o 0 6 1 716.55 695.91 53.36 o 2 6 1 630.50 640.13 41.73 o 4 6 1 537.45 534.65 38.21 o 6 6 1 1521.35 1544.07 64.14 o 8 6 1 826.63 739.82 67.60 o 10 6 1 739.16 764.30 82.62 o 12 6 1 10.29 44.99 37.53 o 14 6 1 347.92 348.97 61.62 o 16 6 1 14.17 84.86 46.32 o 18 6 1 139.68 201.93 75.53 o 20 6 1 573.14 499.05 100.43 o -19 7 1 38.39 100.69 61.11 o -17 7 1 68.32 120.74 57.33 o -15 7 1 329.46 352.08 80.27 o -13 7 1 2485.74 2345.82 102.21 o -11 7 1 124.86 137.57 56.16 o -9 7 1 488.00 494.55 75.95 o -7 7 1 687.32 754.18 65.01 o -5 7 1 894.02 843.17 58.26 o -3 7 1 3273.70 3237.00 69.68 o -1 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