#------------------------------------------------------------------------------ #$Date: 2009-05-03 21:56:13 +0300 (Sun, 03 May 2009) $ #$Revision: 691 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2016700.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_2016700_Fobs loop_ _publ_author_name 'Tagg, Tei' 'McAdam, C. John' 'Robinson, Brian H.' 'Simpson, Jim' _publ_section_title ; N-(2-Bromoethyl)-4-piperidino-1,8-naphthalimide and N-(3-bromopropyl)-4-piperidino-1,8-naphthalimide ; _journal_coeditor_code SU3024 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o388 _journal_page_last o391 _journal_volume 64 _journal_year 2008 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 82.039 _cell_angle_beta 84.205 _cell_angle_gamma 74.937 _cell_length_a 7.3476 _cell_length_b 9.3218 _cell_length_c 12.2905 _exptl_crystal_F_000 396.00 _reflns_d_resolution_high 0.7107 _[local]_cod_data_source_file su3024Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' twc103 in P-1' _shelx_refln_list_code 4 _shelx_F_calc_maximum 140.47 _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 _refln_F_squared_sigma _refln_observed_status 1 0 0 32.33 81.54 1.98 o 3 0 0 6.25 3.69 0.33 o 4 0 0 4197.13 4530.49 84.48 o 5 0 0 306.60 295.04 6.61 o 6 0 0 461.68 484.72 11.60 o 7 0 0 535.15 537.57 16.37 o 8 0 0 37.79 43.54 2.30 o 9 0 0 183.91 196.68 5.76 o -9 1 0 113.59 124.46 4.29 o -8 1 0 39.46 38.46 2.22 o -7 1 0 404.49 413.08 10.19 o -6 1 0 63.18 60.01 2.84 o -5 1 0 1091.83 1157.33 36.07 o -4 1 0 1.30 1.46 1.38 o -3 1 0 642.88 600.86 11.12 o -2 1 0 711.31 761.69 12.15 o -1 1 0 1157.47 1258.44 25.83 o 1 1 0 132.47 158.33 3.75 o 2 1 0 11511.42 10880.31 490.75 o 3 1 0 6.33 4.72 0.40 o 4 1 0 2608.00 2792.58 55.99 o 5 1 0 3.91 3.66 1.24 o 6 1 0 456.01 454.02 10.72 o 7 1 0 3.44 2.96 1.15 o 8 1 0 135.21 141.51 4.09 o 9 1 0 23.20 22.60 2.08 o 10 1 0 53.75 68.99 3.70 o -9 2 0 0.90 0.00 2.11 o -8 2 0 194.43 205.23 5.75 o -7 2 0 237.48 247.23 7.93 o -6 2 0 519.01 517.07 15.16 o -5 2 0 1221.17 1278.63 31.19 o -4 2 0 896.18 904.09 18.14 o -3 2 0 5785.82 6015.85 194.85 o -2 2 0 597.19 605.16 12.01 o -1 2 0 19730.61 17653.96 503.14 o 0 2 0 666.30 665.17 13.22 o 1 2 0 9690.12 7781.37 716.91 o 2 2 0 70.55 69.66 1.22 o 3 2 0 2174.95 2255.78 46.35 o 4 2 0 293.50 300.26 7.12 o 5 2 0 645.04 653.68 18.12 o 6 2 0 515.36 506.00 11.92 o 7 2 0 170.65 170.60 6.27 o 8 2 0 339.14 343.20 7.97 o 9 2 0 89.69 91.39 4.07 o 10 2 0 204.14 219.46 7.20 o -9 3 0 139.25 136.50 4.81 o -8 3 0 165.28 181.41 6.56 o -7 3 0 39.36 38.33 2.62 o -6 3 0 936.33 945.82 27.36 o -5 3 0 4.76 7.48 1.02 o -4 3 0 1714.57 1631.08 35.66 o -3 3 0 5.35 4.75 0.77 o -2 3 0 1017.93 958.07 24.93 o -1 3 0 56.84 51.04 1.62 o 0 3 0 1051.43 1035.91 16.33 o 1 3 0 4457.04 4524.68 69.61 o 2 3 0 606.36 588.64 9.96 o 3 3 0 3171.85 3307.13 67.38 o 4 3 0 640.44 633.63 12.25 o 5 3 0 602.60 570.52 13.34 o 6 3 0 200.35 204.83 5.18 o 7 3 0 235.66 229.43 6.70 o 8 3 0 0.28 0.00 2.32 o 9 3 0 167.23 170.70 5.45 o 10 3 0 14.63 13.80 3.54 o -8 4 0 14.43 15.58 2.59 o -7 4 0 174.41 179.01 6.28 o -6 4 0 259.52 255.02 8.04 o -5 4 0 274.62 268.23 6.36 o -4 4 0 1854.48 1844.14 40.17 o -3 4 0 494.94 469.35 10.69 o -2 4 0 4007.73 4071.47 89.49 o -1 4 0 342.65 345.76 6.16 o 0 4 0 1866.76 1874.35 31.80 o 1 4 0 129.30 137.18 2.42 o 2 4 0 1322.92 1375.07 23.96 o 3 4 0 641.13 718.90 12.12 o 4 4 0 1785.96 1961.35 32.82 o 5 4 0 1559.51 1696.09 32.44 o 6 4 0 1221.25 1226.34 28.32 o 7 4 0 704.93 687.38 16.11 o 8 4 0 494.57 483.20 11.65 o 9 4 0 370.01 370.22 15.86 o 10 4 0 53.61 50.92 3.07 o -8 5 0 84.04 85.13 4.01 o -7 5 0 254.60 273.35 8.01 o -6 5 0 13.68 12.86 1.94 o -5 5 0 619.85 599.96 12.66 o -4 5 0 6.94 1.62 1.27 o -3 5 0 1115.67 1080.82 24.14 o -2 5 0 74.33 58.53 1.92 o -1 5 0 1657.20 1650.35 27.73 o 0 5 0 1069.24 1070.52 18.18 o 1 5 0 282.08 248.27 5.37 o 2 5 0 1156.32 1142.81 23.13 o 3 5 0 36.34 69.22 2.15 o 4 5 0 489.43 481.72 8.89 o 5 5 0 54.65 76.48 2.29 o 6 5 0 589.16 594.67 15.10 o 7 5 0 137.11 138.59 13.90 o 8 5 0 382.50 384.33 11.53 o 9 5 0 92.35 85.85 4.31 o 10 5 0 262.80 274.93 11.59 o -7 6 0 50.61 51.14 4.00 o -6 6 0 293.27 288.38 8.26 o -5 6 0 19.95 25.35 1.62 o -4 6 0 210.97 212.15 7.24 o -3 6 0 549.04 548.43 12.49 o -2 6 0 241.56 224.76 6.07 o -1 6 0 729.02 754.06 16.53 o 0 6 0 575.53 616.11 12.93 o 1 6 0 1143.29 1170.05 25.65 o 2 6 0 48.74 57.11 1.89 o 3 6 0 918.15 961.50 21.05 o 4 6 0 332.67 359.14 7.27 o 5 6 0 481.19 484.10 10.09 o 6 6 0 294.22 311.54 8.30 o 7 6 0 423.98 428.59 12.73 o 8 6 0 183.00 190.16 6.51 o 9 6 0 73.79 88.52 8.49 o 10 6 0 97.21 99.20 10.13 o -7 7 0 261.59 261.07 10.77 o -6 7 0 1003.30 962.13 33.75 o -5 7 0 210.56 216.03 8.03 o -4 7 0 947.43 918.70 20.75 o -3 7 0 1.21 3.44 1.45 o -2 7 0 856.85 853.97 21.42 o -1 7 0 707.19 683.64 31.77 o 0 7 0 259.97 251.12 5.61 o 1 7 0 926.10 920.50 20.27 o 2 7 0 117.45 105.10 3.41 o 3 7 0 447.06 446.86 10.07 o 4 7 0 117.38 120.38 3.31 o 5 7 0 539.74 567.10 13.26 o 6 7 0 1.41 0.55 1.76 o 7 7 0 460.20 482.90 14.34 o 8 7 0 0.79 3.09 5.51 o 9 7 0 323.45 339.71 10.80 o -6 8 0 216.08 213.25 19.86 o -5 8 0 258.54 249.39 10.30 o -4 8 0 239.37 238.68 7.60 o -3 8 0 212.96 213.98 8.53 o -2 8 0 157.47 160.39 6.42 o -1 8 0 271.16 287.58 7.61 o 0 8 0 453.35 481.12 12.65 o 1 8 0 2.46 4.61 1.15 o 2 8 0 664.58 714.40 18.70 o 3 8 0 148.71 160.35 4.85 o 4 8 0 568.30 547.89 14.11 o 5 8 0 109.45 115.82 5.11 o 6 8 0 738.23 730.59 20.98 o 7 8 0 126.66 133.30 5.31 o 8 8 0 349.23 372.59 11.67 o 9 8 0 52.11 62.43 4.03 o -5 9 0 305.71 311.38 15.81 o -4 9 0 0.08 0.00 2.91 o -3 9 0 337.69 343.15 10.39 o -2 9 0 64.83 60.59 4.24 o -1 9 0 84.69 90.63 3.97 o 0 9 0 98.96 102.51 3.26 o 1 9 0 175.44 185.23 4.81 o 2 9 0 210.87 212.71 6.26 o 3 9 0 301.09 325.52 9.09 o 4 9 0 547.50 555.92 12.57 o 5 9 0 48.33 49.75 2.16 o 6 9 0 574.34 563.14 16.49 o 7 9 0 11.70 11.26 2.44 o 8 9 0 641.73 653.80 19.22 o -4 10 0 135.04 147.77 6.12 o -3 10 0 29.84 27.88 2.84 o -2 10 0 319.30 340.26 11.84 o -1 10 0 204.46 194.35 8.43 o 0 10 0 71.52 75.92 3.72 o 1 10 0 329.41 330.07 9.86 o 2 10 0 8.18 13.33 1.92 o 3 10 0 439.61 419.79 11.53 o 4 10 0 23.56 26.50 2.16 o 5 10 0 621.74 663.65 15.44 o 6 10 0 146.27 163.67 6.19 o 7 10 0 283.91 301.06 9.80 o 8 10 0 225.11 235.66 8.42 o -3 11 0 2.28 5.31 2.95 o -2 11 0 321.46 354.79 10.98 o -1 11 0 4.95 5.89 3.52 o 0 11 0 485.86 511.99 14.91 o 1 11 0 142.50 138.52 5.36 o 2 11 0 435.53 472.01 19.45 o 3 11 0 483.36 478.64 13.12 o 4 11 0 87.66 90.68 4.06 o 5 11 0 327.83 343.31 9.88 o 6 11 0 13.12 9.76 3.63 o 7 11 0 221.65 236.17 10.10 o -1 12 0 0.84 0.00 5.98 o 0 12 0 245.19 265.36 8.84 o 1 12 0 9.26 11.29 2.97 o 2 12 0 177.19 191.28 8.85 o 3 12 0 12.20 17.61 3.49 o 4 12 0 302.76 324.50 9.55 o 5 12 0 43.59 48.79 4.96 o 6 12 0 144.13 160.99 8.87 o -5 -12 1 73.83 78.30 5.57 o -4 -12 1 105.76 89.17 6.07 o -3 -12 1 12.90 18.40 2.38 o -2 -12 1 42.96 32.85 4.32 o -1 -12 1 246.87 268.13 11.62 o 0 -12 1 16.25 14.73 3.03 o 1 -12 1 181.15 205.96 8.69 o -7 -11 1 39.16 41.62 3.55 o -6 -11 1 41.46 43.23 4.66 o -5 -11 1 37.76 45.84 3.35 o -4 -11 1 36.96 33.60 2.78 o -3 -11 1 209.73 214.01 6.75 o -2 -11 1 6.05 5.69 2.14 o -1 -11 1 241.21 232.20 7.61 o 0 -11 1 4.48 4.23 2.55 o 1 -11 1 1.89 1.70 2.55 o 2 -11 1 16.46 15.42 3.20 o 3 -11 1 2.00 2.19 2.87 o -8 -10 1 147.72 165.08 7.57 o -7 -10 1 117.16 118.50 7.79 o -6 -10 1 202.95 199.05 7.01 o -5 -10 1 402.62 418.22 11.57 o -4 -10 1 3.41 1.12 2.57 o -3 -10 1 520.90 531.85 14.35 o -2 -10 1 50.05 47.67 3.51 o -1 -10 1 524.10 541.10 12.46 o 0 -10 1 6.86 7.61 2.89 o 1 -10 1 680.25 701.32 19.94 o 2 -10 1 25.07 28.40 2.69 o 3 -10 1 250.72 260.67 8.47 o 4 -10 1 39.14 42.79 3.36 o -8 -9 1 99.49 106.02 5.18 o -7 -9 1 35.49 33.58 3.15 o -6 -9 1 168.66 167.63 6.05 o -5 -9 1 133.27 129.76 6.47 o -4 -9 1 495.81 506.05 13.63 o -3 -9 1 264.22 267.23 7.69 o -2 -9 1 522.02 518.29 13.88 o -1 -9 1 176.98 183.68 4.91 o 0 -9 1 73.54 75.66 6.30 o 1 -9 1 6.59 3.58 2.02 o 2 -9 1 28.50 25.44 2.51 o 3 -9 1 17.35 20.24 2.52 o 4 -9 1 27.40 26.67 2.73 o 5 -9 1 66.92 73.82 3.54 o -9 -8 1 175.85 187.93 7.01 o -8 -8 1 192.60 201.23 10.38 o -7 -8 1 174.91 189.60 6.68 o -6 -8 1 553.12 546.69 15.99 o -5 -8 1 2.02 2.00 1.26 o -4 -8 1 540.90 527.60 11.94 o -3 -8 1 79.04 80.81 3.13 o -2 -8 1 792.13 795.33 20.73 o -1 -8 1 13.69 15.65 1.32 o 0 -8 1 1156.70 1213.75 26.71 o 1 -8 1 12.35 15.51 1.13 o 2 -8 1 243.73 242.43 7.49 o 3 -8 1 8.92 12.48 2.14 o 4 -8 1 4.30 4.44 2.28 o 5 -8 1 124.45 127.59 7.86 o 6 -8 1 3.72 0.00 2.22 o -9 -7 1 210.48 205.66 10.07 o -8 -7 1 35.93 31.45 2.76 o -7 -7 1 343.34 352.88 10.82 o -6 -7 1 140.26 142.63 3.86 o -5 -7 1 746.62 771.35 18.72 o -4 -7 1 245.69 252.35 6.64 o -3 -7 1 656.02 674.94 15.02 o -2 -7 1 159.22 166.89 4.89 o -1 -7 1 426.94 409.91 9.31 o 0 -7 1 9.62 10.16 0.74 o 1 -7 1 1098.42 1158.36 36.39 o 2 -7 1 9.61 11.11 1.61 o 3 -7 1 1315.82 1351.40 33.85 o 4 -7 1 10.03 5.89 2.26 o 5 -7 1 580.70 529.03 16.61 o 6 -7 1 21.91 14.90 2.22 o -9 -6 1 140.15 138.17 5.41 o -8 -6 1 124.98 132.34 6.89 o -7 -6 1 386.20 385.48 11.56 o -6 -6 1 67.11 74.99 2.44 o -5 -6 1 305.06 314.04 6.68 o -4 -6 1 109.68 117.25 2.67 o -3 -6 1 595.63 594.19 13.18 o -2 -6 1 111.69 111.67 3.51 o -1 -6 1 2071.50 2104.39 43.14 o 0 -6 1 13.62 20.10 0.80 o 1 -6 1 2033.93 2033.56 40.93 o 2 -6 1 38.51 38.71 1.53 o 3 -6 1 1672.25 1615.54 35.84 o 4 -6 1 68.21 59.34 2.33 o 5 -6 1 1057.45 1015.13 23.37 o 6 -6 1 209.87 205.19 6.11 o 7 -6 1 320.54 317.79 15.34 o -10 -5 1 198.37 209.77 7.10 o -9 -5 1 82.92 68.93 8.54 o -8 -5 1 368.82 385.87 16.08 o -7 -5 1 323.54 323.70 9.75 o -6 -5 1 1150.13 1207.98 37.95 o -5 -5 1 526.13 578.26 11.90 o -4 -5 1 1940.77 2015.55 36.31 o -3 -5 1 127.39 132.83 2.87 o -2 -5 1 1157.67 1171.15 23.72 o -1 -5 1 9.71 10.01 0.85 o 0 -5 1 975.12 961.69 17.56 o 1 -5 1 582.44 596.26 10.17 o 2 -5 1 324.81 316.36 8.49 o 3 -5 1 1566.75 1542.14 34.13 o 4 -5 1 85.79 80.26 2.72 o 5 -5 1 751.64 742.99 20.66 o 6 -5 1 6.07 5.28 1.35 o 7 -5 1 246.27 254.21 7.51 o 8 -5 1 68.37 66.27 4.55 o -10 -4 1 7.04 5.22 2.57 o -9 -4 1 31.09 34.84 3.63 o -8 -4 1 4.25 0.00 2.55 o -7 -4 1 16.42 17.15 1.43 o -6 -4 1 22.07 19.63 0.98 o -5 -4 1 121.42 124.07 4.97 o -4 -4 1 462.37 444.77 11.57 o -3 -4 1 717.96 757.15 14.53 o -2 -4 1 2046.44 2168.13 43.49 o -1 -4 1 299.90 340.03 6.69 o 0 -4 1 1098.33 1038.54 17.65 o 1 -4 1 65.26 83.60 1.87 o 2 -4 1 842.52 776.16 17.27 o 3 -4 1 127.85 105.02 2.79 o 4 -4 1 972.93 940.68 23.14 o 5 -4 1 590.42 559.31 14.83 o 6 -4 1 419.82 417.96 10.41 o 7 -4 1 205.45 218.83 8.29 o 8 -4 1 96.58 99.24 4.17 o -10 -3 1 38.42 36.31 3.08 o -9 -3 1 422.52 431.71 11.75 o -8 -3 1 35.12 33.58 1.81 o -7 -3 1 771.14 768.92 17.99 o -6 -3 1 15.84 19.66 1.46 o -5 -3 1 1098.40 1128.80 23.36 o -4 -3 1 317.89 326.13 6.92 o -3 -3 1 1945.75 2006.09 39.47 o -2 -3 1 184.97 187.11 3.43 o -1 -3 1 4100.98 4324.22 73.24 o 0 -3 1 1508.52 1558.97 32.48 o 1 -3 1 721.31 691.96 12.22 o 2 -3 1 1840.42 1889.62 37.75 o 3 -3 1 2.34 4.42 0.51 o 4 -3 1 1109.51 1093.06 23.97 o 5 -3 1 4.86 5.68 1.03 o 6 -3 1 735.22 753.50 21.84 o 7 -3 1 0.20 0.72 1.90 o 8 -3 1 201.41 218.91 6.14 o 9 -3 1 11.56 10.37 2.36 o -10 -2 1 127.40 139.92 5.42 o -9 -2 1 26.95 30.70 1.97 o -8 -2 1 392.26 404.68 9.19 o -7 -2 1 32.04 30.08 1.99 o -6 -2 1 705.15 725.74 12.91 o -5 -2 1 109.46 109.69 2.18 o -4 -2 1 609.16 601.85 12.43 o -3 -2 1 673.14 654.83 13.55 o -2 -2 1 8.85 11.00 0.56 o -1 -2 1 1084.88 1070.92 18.60 o 0 -2 1 1271.94 1339.93 29.75 o 1 -2 1 1856.60 1838.51 32.38 o 2 -2 1 82.35 108.02 2.78 o 3 -2 1 1557.09 1582.33 30.70 o 4 -2 1 772.32 751.09 14.25 o 5 -2 1 851.32 880.54 19.53 o 6 -2 1 790.91 807.79 23.33 o 7 -2 1 679.36 697.97 20.32 o 8 -2 1 503.83 516.52 12.71 o 9 -2 1 181.80 193.15 5.84 o -10 -1 1 175.94 189.54 6.54 o -9 -1 1 1.00 0.00 1.71 o -8 -1 1 396.40 407.87 8.22 o -7 -1 1 48.73 51.47 2.34 o -6 -1 1 410.36 371.13 8.76 o -5 -1 1 282.39 320.34 6.61 o -4 -1 1 182.30 136.11 3.38 o -3 -1 1 939.71 1093.33 32.01 o -2 -1 1 321.00 294.81 11.50 o -1 -1 1 9978.95 9475.97 1336.21 o 1 -1 1 8418.97 8066.91 443.93 o 2 -1 1 106.35 86.10 2.84 o 3 -1 1 1616.79 1581.87 56.49 o 4 -1 1 90.90 90.56 2.54 o 5 -1 1 1015.18 1042.54 44.10 o 6 -1 1 29.58 30.00 2.92 o 7 -1 1 502.97 523.20 12.76 o 8 -1 1 40.97 39.29 2.31 o 9 -1 1 333.24 350.38 9.15 o -9 0 1 318.97 329.96 8.02 o -8 0 1 17.85 15.25 1.85 o -7 0 1 964.78 1000.86 20.10 o -6 0 1 237.15 264.02 7.88 o -5 0 1 1277.54 1286.12 35.94 o -4 0 1 1694.00 2098.78 46.30 o -3 0 1 373.66 382.65 8.24 o -2 0 1 6044.50 6955.18 213.38 o -1 0 1 338.78 336.10 9.49 o 1 0 1 1.27 2.99 0.42 o 2 0 1 2776.64 2809.52 52.00 o 3 0 1 444.84 474.03 8.34 o 4 0 1 1975.06 2054.60 41.13 o 5 0 1 312.33 329.13 9.67 o 6 0 1 949.64 943.21 28.07 o 7 0 1 356.97 353.28 11.15 o 8 0 1 149.99 161.13 5.89 o 9 0 1 172.60 189.32 5.61 o -9 1 1 242.75 255.59 7.07 o -8 1 1 1.93 0.90 1.78 o -7 1 1 1149.24 1177.54 34.01 o -6 1 1 3.58 6.54 0.98 o -5 1 1 3459.87 3702.21 75.09 o -4 1 1 231.30 268.64 5.70 o -3 1 1 6798.40 7018.49 124.50 o -2 1 1 253.81 308.85 5.51 o -1 1 1 612.61 669.55 18.12 o 0 1 1 256.60 263.66 6.83 o 2 1 1 2662.96 2769.05 60.83 o 3 1 1 487.04 501.26 10.35 o 4 1 1 2964.35 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