#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:05:03 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180956 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/36/2203671.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_2203671_Fobs loop_ _publ_author_name 'Liu, Qing-Xing' 'Song, Hai-Bin' 'Li, Zheng-Ming' _publ_section_title ; 9,10-Bis(propylammoniomethyl)anthracene dichloride ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o777 _journal_page_last o778 _journal_volume 60 _journal_year 2004 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 94.200 _cell_angle_gamma 90.000 _cell_length_a 8.3400 _cell_length_b 14.4671 _cell_length_c 17.6754 _exptl_crystal_F_000 840.00 _reflns_d_resolution_high 0.8400 _cod_data_source_file wn62172sup2.hkl _cod_data_source_block 2 #BEGIN Tags that were not found in dictionaries: _shelx_title ' 010705B in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 424.03 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 1 0 0 16.72 6.00 9.00 o 2 0 0 1028.22 1075.35 75.79 o 3 0 0 5891.79 5906.27 79.38 o 4 0 0 758.85 620.46 34.92 o 5 0 0 3521.49 3460.35 78.56 o 6 0 0 132.54 146.94 40.16 o 7 0 0 10.33 -39.47 42.89 o 8 0 0 4.69 -20.78 61.52 o 9 0 0 50.44 12.01 93.04 o 1 1 0 10274.68 10932.15 184.59 o 2 1 0 788.96 754.82 24.25 o 3 1 0 3533.69 3688.22 73.79 o 4 1 0 216.66 216.71 21.04 o 5 1 0 220.87 180.38 24.01 o 6 1 0 108.05 84.62 29.63 o 7 1 0 185.43 110.12 37.03 o 8 1 0 139.08 198.51 54.68 o 9 1 0 0.07 -5.11 49.66 o 0 2 0 11.78 79.54 16.51 o 1 2 0 1775.97 1488.02 91.54 o 2 2 0 411.21 383.38 38.04 o 3 2 0 15.52 9.34 14.16 o 4 2 0 122.11 150.38 19.11 o 5 2 0 17.02 -6.39 19.06 o 6 2 0 14.75 27.36 28.57 o 7 2 0 28.02 29.31 30.26 o 8 2 0 10.17 17.20 45.23 o 9 2 0 2.47 -20.40 55.17 o 1 3 0 170.80 235.27 22.74 o 2 3 0 31.65 59.12 19.11 o 3 3 0 2406.35 2580.84 56.51 o 4 3 0 0.01 18.87 16.81 o 5 3 0 1188.65 1095.20 48.32 o 6 3 0 85.75 117.14 36.90 o 7 3 0 54.13 -15.04 35.04 o 8 3 0 68.94 73.58 49.53 o 9 3 0 16.73 -51.46 51.46 o 0 4 0 76476.64 69866.10 388.67 o 1 4 0 18.28 13.74 17.43 o 2 4 0 5396.34 5392.10 88.41 o 3 4 0 2060.88 2073.72 79.17 o 4 4 0 17.76 26.80 23.38 o 5 4 0 1083.55 1171.33 62.82 o 6 4 0 0.29 -32.17 32.17 o 7 4 0 69.74 20.87 37.95 o 8 4 0 17.59 42.42 48.74 o 9 4 0 67.71 105.57 58.43 o 1 5 0 28.75 17.95 15.45 o 2 5 0 1427.77 1407.23 54.02 o 3 5 0 2199.66 2246.50 56.99 o 4 5 0 1247.98 1252.25 48.65 o 5 5 0 196.78 191.22 38.96 o 6 5 0 195.05 194.37 43.28 o 7 5 0 9.46 -4.11 36.74 o 8 5 0 234.97 254.61 58.87 o 9 5 0 5.23 37.48 56.90 o 0 6 0 7.28 -6.41 16.36 o 1 6 0 3988.12 3807.51 295.65 o 2 6 0 211.52 208.93 27.21 o 3 6 0 32.01 43.10 24.34 o 4 6 0 1.17 2.92 37.47 o 5 6 0 127.39 126.91 36.38 o 6 6 0 17.32 0.30 36.35 o 7 6 0 34.76 12.25 39.58 o 8 6 0 66.93 35.10 59.21 o 9 6 0 0.28 -48.55 56.66 o 1 7 0 18.27 20.80 20.16 o 2 7 0 45.78 90.12 24.95 o 3 7 0 1699.37 1587.48 52.76 o 4 7 0 160.57 164.03 36.47 o 5 7 0 153.55 110.71 37.51 o 6 7 0 8.33 -37.78 37.78 o 7 7 0 0.00 -24.13 38.67 o 8 7 0 343.69 374.99 68.41 o 9 7 0 16.78 -11.92 63.25 o 0 8 0 6294.76 5853.73 88.15 o 1 8 0 2.76 -20.04 20.04 o 2 8 0 1096.37 1142.23 45.53 o 3 8 0 299.63 324.15 47.04 o 4 8 0 33.91 38.77 30.72 o 5 8 0 246.37 303.05 44.91 o 6 8 0 39.27 4.32 36.98 o 7 8 0 123.01 146.27 54.20 o 8 8 0 41.78 41.92 56.49 o 1 9 0 20.42 25.74 22.93 o 2 9 0 52.24 40.86 27.94 o 3 9 0 176.50 191.98 35.15 o 4 9 0 121.16 184.07 37.64 o 5 9 0 100.78 87.37 37.27 o 6 9 0 23.61 -27.10 37.12 o 7 9 0 22.30 14.40 50.36 o 8 9 0 1.85 -2.35 57.22 o 0 10 0 46.53 13.51 48.02 o 1 10 0 191.25 231.46 46.96 o 2 10 0 0.55 5.46 26.65 o 3 10 0 0.38 -26.36 30.20 o 4 10 0 3.81 9.50 35.41 o 5 10 0 13.69 -34.98 34.98 o 6 10 0 0.00 -51.02 51.02 o 7 10 0 16.09 14.34 55.10 o 8 10 0 28.74 -4.86 59.80 o 1 11 0 374.07 423.70 60.46 o 2 11 0 11.26 -25.74 28.89 o 3 11 0 0.84 -8.47 32.92 o 4 11 0 98.20 83.70 38.20 o 5 11 0 11.55 30.68 42.89 o 6 11 0 12.94 46.57 47.48 o 7 11 0 26.54 46.85 52.15 o 0 12 0 2746.24 2687.75 162.08 o 1 12 0 84.99 100.76 51.70 o 2 12 0 2.14 9.75 45.63 o 3 12 0 187.77 229.30 48.77 o 4 12 0 4.47 4.78 40.70 o 5 12 0 76.00 94.28 49.14 o 6 12 0 0.25 -13.32 85.54 o 7 12 0 7.08 18.02 59.30 o 1 13 0 47.12 59.91 47.86 o 2 13 0 163.11 73.16 53.58 o 3 13 0 159.02 148.88 58.72 o 4 13 0 50.51 18.32 43.83 o 5 13 0 9.88 65.13 51.32 o 6 13 0 5.67 11.25 54.68 o 0 14 0 25.33 15.01 78.04 o 1 14 0 19.85 9.06 52.93 o 2 14 0 0.00 35.73 54.58 o 3 14 0 0.87 -10.34 53.20 o 4 14 0 24.83 -2.47 58.89 o 5 14 0 6.87 38.12 52.44 o 1 15 0 2.88 4.49 57.27 o 2 15 0 62.39 133.81 67.95 o 3 15 0 36.20 2.26 57.77 o 4 15 0 19.92 29.71 66.01 o 0 16 0 177.92 240.11 97.55 o 1 16 0 0.05 42.34 120.81 o 2 16 0 33.41 -19.05 57.27 o 3 16 0 12.57 -42.32 66.03 o 1 17 0 2.34 67.67 69.82 o -9 1 1 123.74 106.14 45.65 o -8 1 1 0.17 -24.00 37.11 o -7 1 1 17.79 39.77 30.43 o -6 1 1 159.28 179.82 28.63 o -5 1 1 771.96 743.53 40.07 o -4 1 1 197.19 137.93 18.65 o -3 1 1 55.10 25.90 13.00 o -2 1 1 98.50 109.73 16.70 o -1 1 1 276.99 207.85 13.23 o 0 1 1 12166.21 7151.29 2895.60 o 1 1 1 0.92 -8.97 8.97 o 2 1 1 595.58 731.81 28.84 o 3 1 1 0.10 -8.88 14.67 o 4 1 1 381.87 451.20 29.61 o 5 1 1 115.32 116.93 33.57 o 6 1 1 0.19 -13.43 26.31 o 7 1 1 598.25 709.07 64.40 o 8 1 1 5.03 -0.61 45.77 o 9 1 1 124.75 40.14 76.38 o -9 2 1 7.04 24.91 57.09 o -8 2 1 22.25 4.10 34.82 o -7 2 1 295.57 316.59 39.96 o -6 2 1 464.70 497.74 41.85 o -5 2 1 37.74 75.16 21.23 o -4 2 1 459.93 401.67 24.94 o -3 2 1 118.93 154.01 18.72 o -2 2 1 272.73 245.42 19.20 o -1 2 1 2438.57 2020.13 37.11 o 0 2 1 36.22 65.00 24.76 o 1 2 1 1877.12 1502.35 33.58 o 2 2 1 183.68 252.94 24.95 o 3 2 1 1522.18 1482.86 42.39 o 4 2 1 1767.42 1568.72 48.71 o 5 2 1 232.39 258.36 35.48 o 6 2 1 871.35 886.54 61.54 o 7 2 1 0.27 -41.12 41.12 o 8 2 1 56.49 -11.90 50.15 o 9 2 1 8.94 29.88 78.33 o -9 3 1 55.08 59.28 68.98 o -8 3 1 5.82 6.06 37.96 o -7 3 1 279.09 344.00 42.70 o -6 3 1 61.18 50.58 28.26 o -5 3 1 240.35 301.78 25.49 o -4 3 1 1440.39 1209.89 43.85 o -3 3 1 349.22 344.17 24.23 o -2 3 1 6408.17 6458.50 108.83 o -1 3 1 19.99 34.07 16.46 o 0 3 1 805.93 853.69 27.53 o 1 3 1 238.22 269.51 30.57 o 2 3 1 1155.60 1319.34 37.61 o 3 3 1 10.95 6.52 18.11 o 4 3 1 68.87 64.90 26.72 o 5 3 1 348.32 454.44 41.78 o 6 3 1 32.94 8.76 35.15 o 7 3 1 286.73 339.42 58.45 o 8 3 1 18.25 -22.89 47.63 o 9 3 1 155.26 119.05 73.47 o -9 4 1 0.53 -18.15 66.63 o -8 4 1 6.44 5.38 53.29 o -7 4 1 0.42 -13.76 36.51 o -6 4 1 46.38 0.87 31.96 o -5 4 1 124.33 167.13 28.43 o -4 4 1 150.23 183.78 24.65 o -3 4 1 327.54 331.80 29.43 o -2 4 1 2123.06 1969.28 45.01 o -1 4 1 336.44 362.82 27.86 o 0 4 1 7012.70 6280.77 155.91 o 1 4 1 118.11 124.61 20.13 o 2 4 1 890.66 888.18 34.74 o 3 4 1 428.94 442.22 34.49 o 4 4 1 528.74 537.97 46.51 o 5 4 1 83.84 75.41 32.21 o 6 4 1 2.99 -35.39 35.39 o 7 4 1 12.45 18.93 43.29 o 8 4 1 46.37 63.40 52.14 o 9 4 1 62.90 60.49 55.85 o -9 5 1 25.01 53.83 70.42 o -8 5 1 0.41 2.11 43.13 o -7 5 1 212.04 204.45 44.10 o -6 5 1 203.81 184.42 41.06 o -5 5 1 104.14 94.64 34.67 o -4 5 1 19.80 -6.22 23.06 o -3 5 1 182.63 197.28 29.10 o -2 5 1 3154.97 3168.35 71.36 o -1 5 1 0.09 -5.16 15.67 o 0 5 1 59.76 71.39 16.70 o 1 5 1 1220.91 1224.66 37.04 o 2 5 1 26.58 7.45 19.07 o 3 5 1 340.71 465.44 50.88 o 4 5 1 1390.14 1482.73 53.89 o 5 5 1 23.26 18.99 31.23 o 6 5 1 2.13 -18.08 38.58 o 7 5 1 155.43 267.79 56.54 o 8 5 1 149.42 81.04 55.53 o 9 5 1 147.22 125.38 60.23 o -9 6 1 42.07 -51.31 63.67 o -8 6 1 48.73 -1.81 45.81 o -7 6 1 87.42 86.00 39.55 o -6 6 1 114.99 130.91 40.18 o -5 6 1 19.54 43.80 30.56 o -4 6 1 1793.95 1633.19 55.99 o -3 6 1 634.53 751.84 50.58 o -2 6 1 53.90 42.94 20.71 o -1 6 1 2262.30 2220.02 55.19 o 0 6 1 50.97 59.77 14.82 o 1 6 1 86.16 35.38 16.01 o 2 6 1 780.09 710.87 34.58 o 3 6 1 3309.99 3355.38 72.79 o 4 6 1 553.29 565.40 45.26 o 5 6 1 417.16 393.17 47.21 o 6 6 1 264.49 366.11 59.92 o 7 6 1 146.84 131.19 50.01 o 8 6 1 175.61 172.41 68.66 o 9 6 1 31.32 89.32 68.55 o -9 7 1 58.94 59.34 74.54 o -8 7 1 71.65 68.85 49.89 o -7 7 1 166.49 160.58 46.46 o -6 7 1 44.81 2.36 38.01 o -5 7 1 248.41 327.26 43.49 o -4 7 1 312.54 351.47 39.84 o -3 7 1 394.78 469.61 38.93 o -2 7 1 2303.87 2352.47 64.88 o -1 7 1 83.77 97.29 23.18 o 0 7 1 100.39 102.33 17.77 o 1 7 1 507.95 536.51 25.16 o 2 7 1 175.39 134.28 27.31 o 3 7 1 2.50 13.11 19.57 o 4 7 1 550.03 637.39 53.15 o 5 7 1 190.29 225.55 43.01 o 6 7 1 169.89 229.93 55.77 o 7 7 1 385.93 350.18 62.03 o 8 7 1 135.35 110.14 54.64 o 9 7 1 66.04 96.98 68.52 o -8 8 1 122.40 134.38 50.91 o -7 8 1 0.00 46.48 44.17 o -6 8 1 7.32 17.73 36.41 o -5 8 1 115.31 137.41 37.96 o -4 8 1 56.80 20.56 30.50 o -3 8 1 140.47 170.76 32.27 o -2 8 1 657.52 710.82 39.42 o -1 8 1 84.09 79.52 24.35 o 0 8 1 1558.85 1705.19 55.27 o 1 8 1 54.58 39.91 17.53 o 2 8 1 120.73 122.49 29.20 o 3 8 1 228.57 265.20 36.96 o 4 8 1 0.06 -29.88 29.88 o 5 8 1 19.24 -27.49 36.34 o 6 8 1 37.97 26.05 43.31 o 7 8 1 8.57 8.34 52.21 o 8 8 1 29.73 -15.94 53.58 o -8 9 1 0.85 -56.52 56.52 o -7 9 1 123.27 112.31 47.37 o -6 9 1 20.73 -31.43 37.01 o -5 9 1 26.96 -7.10 33.47 o -4 9 1 463.34 518.64 52.14 o -3 9 1 3.10 -1.07 27.76 o -2 9 1 1138.55 1090.67 46.52 o -1 9 1 7.91 -3.56 22.77 o 0 9 1 171.26 190.63 24.05 o 1 9 1 44.16 38.01 23.81 o 2 9 1 786.84 786.37 47.48 o 3 9 1 97.84 66.63 36.81 o 4 9 1 339.57 474.27 132.81 o 5 9 1 28.86 -6.10 39.77 o 6 9 1 29.39 -43.98 43.98 o 7 9 1 64.43 54.39 49.90 o 8 9 1 32.10 38.34 59.75 o -8 10 1 0.06 -55.88 55.88 o -7 10 1 68.98 27.30 50.08 o -6 10 1 132.61 174.59 46.49 o -5 10 1 110.71 74.86 39.51 o -4 10 1 558.38 549.84 51.31 o -3 10 1 158.74 101.03 34.51 o -2 10 1 62.09 35.01 28.71 o -1 10 1 1823.71 1743.61 55.54 o 0 10 1 2.39 26.68 33.86 o 1 10 1 1527.49 1586.85 61.77 o 2 10 1 210.48 168.06 38.84 o 3 10 1 10.64 48.02 38.27 o 4 10 1 594.44 670.97 66.78 o 5 10 1 215.19 201.73 49.33 o 6 10 1 172.10 119.28 50.09 o 7 10 1 0.03 70.24 65.37 o 8 10 1 11.66 32.70 61.30 o -7 11 1 60.40 65.45 53.70 o -6 11 1 21.04 54.05 42.95 o -5 11 1 7.94 2.84 40.60 o -4 11 1 246.76 280.46 44.77 o -3 11 1 253.05 256.80 40.71 o -2 11 1 282.22 353.59 44.48 o -1 11 1 61.87 83.16 36.37 o 0 11 1 28.00 53.80 38.35 o 1 11 1 256.26 284.13 58.36 o 2 11 1 426.78 458.79 63.78 o 3 11 1 227.80 245.55 51.12 o 4 11 1 172.52 191.77 49.09 o 5 11 1 37.38 25.97 80.29 o 6 11 1 12.55 -10.43 46.57 o 7 11 1 301.63 325.80 79.01 o -7 12 1 18.57 20.00 59.06 o -6 12 1 54.15 6.48 44.12 o -5 12 1 37.92 33.97 41.51 o -4 12 1 49.93 28.97 35.67 o -3 12 1 66.68 53.55 35.61 o -2 12 1 552.56 617.37 64.10 o -1 12 1 288.86 299.01 48.42 o 0 12 1 415.47 497.49 76.20 o 1 12 1 70.32 39.56 46.11 o 2 12 1 159.57 105.24 54.91 o 3 12 1 127.09 116.13 47.27 o 4 12 1 158.37 121.89 46.87 o 5 12 1 48.26 52.17 51.12 o 6 12 1 18.04 -35.95 49.33 o 7 12 1 2.62 -47.50 58.72 o -6 13 1 57.17 107.53 61.55 o -5 13 1 101.38 79.06 48.55 o -4 13 1 96.12 84.12 47.03 o -3 13 1 0.27 -18.05 40.41 o -2 13 1 11.42 24.72 39.16 o -1 13 1 0.06 -12.79 44.42 o 0 13 1 77.12 77.29 53.06 o 1 13 1 19.45 -5.89 59.28 o 2 13 1 264.54 276.35 111.05 o 3 13 1 37.20 13.58 55.17 o 4 13 1 369.85 359.37 59.68 o 5 13 1 0.36 9.51 48.03 o 6 13 1 10.38 93.01 60.20 o -5 14 1 5.55 36.62 52.44 o -4 14 1 192.75 165.83 67.91 o -3 14 1 8.99 -13.51 52.00 o -2 14 1 8.02 15.01 55.18 o -1 14 1 558.77 541.92 83.25 o 0 14 1 9.80 26.89 52.77 o 1 14 1 304.75 255.18 132.81 o 2 14 1 83.94 41.64 53.99 o 3 14 1 42.34 69.67 57.27 o 4 14 1 202.25 168.44 68.77 o 5 14 1 53.96 81.26 70.53 o -4 15 1 60.92 34.84 67.38 o -3 15 1 24.58 -55.64 55.64 o -2 15 1 53.78 18.01 63.67 o -1 15 1 2.38 39.73 58.89 o 0 15 1 0.72 49.43 57.33 o 1 15 1 42.44 -6.00 55.18 o 2 15 1 70.61 38.04 62.72 o 3 15 1 31.06 20.29 63.88 o 4 15 1 25.84 -0.76 66.32 o -3 16 1 3.99 23.94 62.72 o -2 16 1 3.97 5.02 64.70 o -1 16 1 16.07 13.30 60.46 o 0 16 1 0.18 -26.86 60.03 o 1 16 1 0.98 -8.95 64.31 o 2 16 1 5.18 0.31 69.94 o 3 16 1 5.90 32.55 71.07 o -1 17 1 0.06 -57.75 62.97 o 0 17 1 16.39 63.92 65.25 o 1 17 1 0.33 -50.48 72.54 o -9 0 2 174.66 249.12 97.55 o -8 0 2 13.69 0.37 45.09 o -7 0 2 366.72 380.51 53.30 o -6 0 2 1818.97 1536.51 86.29 o -5 0 2 1208.29 1276.69 52.45 o -4 0 2 1309.77 1166.53 59.28 o -3 0 2 561.07 579.60 30.97 o -2 0 2 179798.42 177856.67 679.81 o -1 0 2 15.51 48.02 9.00 o 0 0 2 87.49 205.60 13.51 o 1 0 2 750.82 655.81 37.52 o 2 0 2 3140.14 3043.42 96.04 o 3 0 2 4926.44 5286.96 144.07 o 4 0 2 1827.64 1637.26 94.54 o 5 0 2 350.74 288.13 75.03 o 6 0 2 485.23 549.26 97.55 o 7 0 2 70.23 138.06 87.04 o 8 0 2 5.48 -84.04 84.04 o 9 0 2 17.96 34.52 94.54 o -9 1 2 2.45 -41.59 57.83 o -8 1 2 196.92 212.36 45.28 o -7 1 2 49.55 60.10 30.57 o -6 1 2 142.98 145.06 26.27 o -5 1 2 1087.03 1093.53 44.54 o -4 1 2 37.01 19.38 14.88 o -3 1 2 5982.20 6338.61 81.88 o -2 1 2 50.21 51.27 13.44 o -1 1 2 2784.38 2599.02 28.55 o 0 1 2 7.48 6.00 6.37 o 1 1 2 25.38 45.02 17.29 o 2 1 2 3270.02 3140.27 71.07 o 3 1 2 2291.16 2313.15 63.53 o 4 1 2 869.39 829.22 45.56 o 5 1 2 1676.07 1657.44 68.33 o 6 1 2 105.85 74.38 36.67 o 7 1 2 23.82 41.08 51.46 o 8 1 2 105.33 71.18 59.31 o 9 1 2 2.91 -22.07 69.82 o -9 2 2 0.00 15.86 60.46 o -8 2 2 21.50 24.87 34.11 o -7 2 2 25.20 19.01 29.48 o -6 2 2 3.61 -18.48 25.01 o -5 2 2 86.17 73.56 20.19 o -4 2 2 183.19 203.33 20.90 o -3 2 2 2.48 -11.67 11.67 o -2 2 2 5.29 12.76 12.64 o -1 2 2 596.58 535.92 19.21 o 0 2 2 0.40 10.50 13.80 o 1 2 2 934.42 995.01 41.22 o 2 2 2 58.07 63.94 21.35 o 3 2 2 26.78 18.90 20.13 o 4 2 2 1.94 -10.16 24.07 o 5 2 2 613.60 609.76 61.43 o 6 2 2 12.03 -6.77 36.05 o 7 2 2 0.04 -46.02 67.68 o 8 2 2 12.95 -26.49 96.04 o 9 2 2 4.09 99.80 77.46 o -9 3 2 3.08 18.01 85.54 o -8 3 2 72.16 61.05 37.16 o -7 3 2 14.65 -28.98 28.98 o -6 3 2 206.67 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