#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2211797.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_2211797_Fobs loop_ _publ_author_name 'Zhang, Huan-Xia' 'Qin, Da-Bin' 'Jing, Lin-Hai' 'Gu, Shao-Jin' _publ_section_title ; Diisopropyl anthracene-1,8-dicarboxylate ; _journal_coeditor_code ER2019 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o175 _journal_page_last o176 _journal_volume 63 _journal_year 2007 _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 99.749 _cell_angle_gamma 90.000 _cell_length_a 10.4097 _cell_length_b 7.9541 _cell_length_c 22.2260 _exptl_crystal_F_000 744.00 _reflns_d_resolution_high 0.7700 _[local]_cod_data_source_file er2019Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Y2280 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 176.75 _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 2 0 0 44.08 40.97 0.68 o 3 0 0 1038.56 1042.45 9.27 o 4 0 0 5031.62 4612.27 49.34 o 5 0 0 947.67 990.86 9.11 o 6 0 0 248.72 222.22 2.33 o 7 0 0 17.48 15.19 0.85 o 8 0 0 1011.80 986.45 10.20 o 9 0 0 2413.48 2441.49 28.08 o 10 0 0 44.06 38.06 1.95 o 11 0 0 0.16 1.17 1.13 o 12 0 0 132.50 134.02 3.29 o 13 0 0 241.86 251.45 4.31 o 1 1 0 8847.87 8419.63 82.83 o 2 1 0 1720.29 1653.16 12.12 o 3 1 0 92.95 85.33 0.69 o 4 1 0 594.77 606.40 3.86 o 5 1 0 1524.83 1666.58 11.41 o 6 1 0 614.11 649.39 4.34 o 7 1 0 78.74 75.73 1.04 o 8 1 0 44.09 38.23 1.12 o 9 1 0 390.22 390.91 3.69 o 10 1 0 1112.10 1140.24 9.13 o 11 1 0 418.91 414.38 4.13 o 12 1 0 15.56 12.51 1.35 o 13 1 0 3.32 2.05 1.20 o 0 2 0 1662.65 1718.99 26.32 o 1 2 0 31241.45 34165.69 279.70 o 2 2 0 1818.61 1775.76 15.29 o 3 2 0 146.87 146.55 1.05 o 4 2 0 1853.98 1930.65 33.93 o 5 2 0 3.06 3.35 0.55 o 6 2 0 104.39 97.34 1.34 o 7 2 0 5.70 6.55 0.64 o 8 2 0 32.88 32.09 1.70 o 9 2 0 129.44 137.55 3.95 o 10 2 0 1208.21 1230.32 18.45 o 11 2 0 143.75 146.26 3.44 o 12 2 0 1.61 1.80 1.06 o 13 2 0 9.60 12.69 1.87 o 1 3 0 80.46 89.32 0.94 o 2 3 0 94.20 98.39 1.70 o 3 3 0 27.02 35.80 0.88 o 4 3 0 926.85 944.25 5.51 o 5 3 0 622.47 669.51 5.53 o 6 3 0 92.31 135.65 4.45 o 7 3 0 138.82 131.91 1.61 o 8 3 0 116.55 120.93 1.76 o 9 3 0 51.79 48.26 1.60 o 10 3 0 266.18 246.43 3.60 o 11 3 0 151.42 142.87 3.12 o 12 3 0 106.72 112.01 2.46 o 0 4 0 2.97 4.08 0.54 o 1 4 0 2569.81 2678.22 14.51 o 2 4 0 465.30 541.35 4.46 o 3 4 0 225.49 211.01 5.82 o 4 4 0 143.86 137.10 1.02 o 5 4 0 82.27 85.39 0.87 o 6 4 0 111.28 113.91 1.09 o 7 4 0 17.24 16.18 0.58 o 8 4 0 10.21 10.57 0.67 o 9 4 0 28.62 30.67 0.96 o 10 4 0 807.29 810.95 10.23 o 11 4 0 287.57 304.54 9.19 o 12 4 0 107.08 116.07 4.83 o 1 5 0 1341.32 1496.65 7.94 o 2 5 0 79.37 82.80 0.74 o 3 5 0 0.04 0.75 0.31 o 4 5 0 224.97 231.62 1.94 o 5 5 0 99.49 97.50 0.97 o 6 5 0 3.78 4.40 0.66 o 7 5 0 6.73 5.90 0.48 o 8 5 0 10.50 9.85 0.61 o 9 5 0 4.79 4.12 0.55 o 10 5 0 332.52 354.71 3.58 o 11 5 0 69.68 69.88 2.63 o 0 6 0 21.83 36.73 0.86 o 1 6 0 2.26 3.84 0.54 o 2 6 0 665.31 707.26 3.81 o 3 6 0 9.46 7.91 0.50 o 4 6 0 153.48 153.01 1.46 o 5 6 0 9.63 10.03 0.45 o 6 6 0 68.37 74.54 0.93 o 7 6 0 2.23 2.06 0.48 o 8 6 0 22.43 21.70 0.91 o 9 6 0 7.60 8.05 0.61 o 10 6 0 64.36 78.36 1.33 o 1 7 0 143.66 141.89 1.20 o 2 7 0 92.12 94.90 0.95 o 3 7 0 17.00 14.94 0.63 o 4 7 0 20.61 17.62 0.84 o 5 7 0 101.51 99.53 1.22 o 6 7 0 81.82 81.73 0.93 o 7 7 0 5.72 5.48 0.59 o 8 7 0 8.44 9.03 0.55 o 9 7 0 10.32 8.53 0.63 o 0 8 0 8.55 7.59 1.25 o 1 8 0 334.26 346.47 2.39 o 2 8 0 130.46 129.29 1.23 o 3 8 0 96.39 94.62 1.07 o 4 8 0 204.09 194.83 1.87 o 5 8 0 23.26 26.83 0.81 o 6 8 0 0.64 1.39 0.47 o 7 8 0 14.19 13.83 0.64 o 8 8 0 4.01 2.59 0.65 o 1 9 0 0.01 0.18 0.39 o 2 9 0 33.54 32.67 0.71 o 3 9 0 54.95 54.96 1.24 o 4 9 0 6.15 4.77 0.72 o 5 9 0 54.10 54.12 1.35 o 6 9 0 4.21 5.15 1.07 o 0 10 0 668.33 645.91 7.15 o 1 10 0 0.72 1.93 0.53 o 2 10 0 0.68 0.33 0.86 o 3 10 0 29.99 29.06 1.06 o -13 1 1 116.63 117.61 2.44 o -12 1 1 27.00 30.50 1.22 o -11 1 1 0.91 0.48 0.84 o -10 1 1 10.72 10.43 0.94 o -9 1 1 138.37 144.99 1.90 o -8 1 1 118.25 107.46 1.45 o -7 1 1 32.19 41.74 0.82 o -6 1 1 142.73 115.62 1.23 o -5 1 1 468.77 447.51 2.94 o -4 1 1 34.07 40.55 1.94 o -3 1 1 185.52 187.16 1.20 o -2 1 1 974.26 880.71 19.78 o -1 1 1 2814.00 2709.59 17.95 o 1 1 1 578.61 563.21 5.14 o 2 1 1 50.79 42.29 1.16 o 3 1 1 284.19 293.59 1.86 o 4 1 1 268.90 260.33 2.10 o 5 1 1 92.71 114.68 1.12 o 6 1 1 6.02 8.72 0.47 o 7 1 1 424.93 439.23 3.29 o 8 1 1 2909.62 2958.01 23.47 o 9 1 1 1363.42 1373.66 11.11 o 10 1 1 18.86 15.59 1.10 o 11 1 1 135.43 138.37 2.17 o 12 1 1 112.32 119.44 2.67 o 13 1 1 4.92 5.53 1.72 o -13 2 1 64.36 73.57 2.23 o -12 2 1 73.20 71.48 2.35 o -11 2 1 204.22 215.46 3.58 o -10 2 1 313.34 302.19 3.54 o -9 2 1 151.34 161.04 1.79 o -8 2 1 82.61 77.53 1.11 o -7 2 1 97.80 100.55 1.12 o -6 2 1 30.37 32.54 0.97 o -5 2 1 131.03 139.94 1.46 o -4 2 1 154.94 169.90 4.97 o -3 2 1 221.01 243.58 1.54 o -2 2 1 7573.24 7399.05 59.89 o -1 2 1 9754.94 9190.34 65.78 o 0 2 1 26313.55 27608.47 199.90 o 1 2 1 68.87 62.78 2.09 o 2 2 1 1152.19 1137.30 8.10 o 3 2 1 272.92 269.32 2.57 o 4 2 1 0.00 0.22 1.02 o 5 2 1 214.77 191.65 2.36 o 6 2 1 57.00 56.89 2.09 o 7 2 1 44.51 41.05 1.62 o 8 2 1 134.52 139.53 2.04 o 9 2 1 1500.20 1455.31 13.15 o 10 2 1 340.51 343.63 4.03 o 11 2 1 391.78 393.98 4.65 o 12 2 1 34.38 30.83 1.58 o -12 3 1 416.18 455.41 13.20 o -11 3 1 6.42 8.39 1.20 o -10 3 1 501.55 511.29 13.14 o -9 3 1 102.66 110.39 1.83 o -8 3 1 139.71 139.06 1.86 o -7 3 1 8.00 11.63 1.89 o -6 3 1 1098.40 1140.79 10.99 o -5 3 1 1445.01 1546.38 12.30 o -4 3 1 16.28 18.52 0.47 o -3 3 1 258.83 291.30 2.52 o -2 3 1 3049.32 2983.30 18.97 o -1 3 1 5246.94 5257.19 30.73 o 0 3 1 158.21 149.98 0.73 o 1 3 1 980.53 1078.66 5.17 o 2 3 1 999.81 1007.91 4.85 o 3 3 1 56.70 59.02 0.88 o 4 3 1 1617.97 1722.84 10.56 o 5 3 1 990.18 1038.34 10.56 o 6 3 1 16.44 16.37 0.60 o 7 3 1 108.21 101.48 1.11 o 8 3 1 39.81 35.83 1.17 o 9 3 1 2.40 3.04 0.86 o 10 3 1 589.53 598.55 11.51 o 11 3 1 6.48 9.17 1.30 o 12 3 1 30.03 26.11 1.58 o -12 4 1 384.34 355.69 8.87 o -11 4 1 185.36 186.45 5.62 o -10 4 1 168.63 179.30 2.05 o -9 4 1 15.02 16.93 0.88 o -8 4 1 62.86 60.48 0.97 o -7 4 1 19.52 16.60 0.53 o -6 4 1 0.37 0.72 0.37 o -5 4 1 0.87 2.73 0.35 o -4 4 1 36.76 36.40 0.76 o -3 4 1 1596.61 1757.20 11.02 o -2 4 1 2175.76 2283.92 15.48 o -1 4 1 343.90 387.34 2.51 o 0 4 1 114.70 103.42 0.69 o 1 4 1 130.03 130.74 1.46 o 2 4 1 37.66 34.32 0.52 o 3 4 1 42.07 61.01 1.89 o 4 4 1 23.13 13.41 0.57 o 5 4 1 72.56 70.05 0.77 o 6 4 1 174.07 182.96 1.43 o 7 4 1 119.66 120.40 1.18 o 8 4 1 240.58 218.87 2.17 o 9 4 1 17.79 17.75 1.63 o 10 4 1 2.09 1.58 1.03 o 11 4 1 145.05 139.64 2.84 o 12 4 1 4.87 3.44 1.34 o -11 5 1 1.64 0.33 0.80 o -10 5 1 1.87 3.07 0.69 o -9 5 1 13.16 13.86 0.64 o -8 5 1 1.67 0.44 0.44 o -7 5 1 23.93 23.02 0.60 o -6 5 1 247.14 254.76 1.89 o -5 5 1 138.58 148.93 1.16 o -4 5 1 0.07 2.30 0.69 o -3 5 1 171.25 170.50 1.38 o -2 5 1 489.65 487.76 2.52 o -1 5 1 0.16 1.61 0.35 o 0 5 1 70.16 66.32 0.63 o 1 5 1 0.64 1.57 0.34 o 2 5 1 10.38 10.41 0.74 o 3 5 1 169.63 151.96 1.07 o 4 5 1 880.27 857.25 5.36 o 5 5 1 211.14 227.94 1.57 o 6 5 1 6.23 7.27 0.44 o 7 5 1 9.49 8.93 0.66 o 8 5 1 4.47 2.35 0.50 o 9 5 1 98.18 89.78 1.14 o 10 5 1 23.17 21.07 0.95 o 11 5 1 0.07 0.65 0.90 o -10 6 1 27.60 26.16 1.55 o -9 6 1 24.00 24.70 0.77 o -8 6 1 14.31 15.38 0.64 o -7 6 1 4.68 5.99 0.57 o -6 6 1 19.79 19.80 0.53 o -5 6 1 1.70 1.27 0.33 o -4 6 1 264.33 283.72 2.50 o -3 6 1 25.79 26.77 0.74 o -2 6 1 87.89 86.79 1.09 o -1 6 1 15.33 18.69 0.45 o 0 6 1 936.42 979.13 5.60 o 1 6 1 47.96 56.38 0.63 o 2 6 1 0.24 1.34 0.35 o 3 6 1 112.70 115.61 0.99 o 4 6 1 156.05 172.27 1.60 o 5 6 1 0.45 0.25 0.36 o 6 6 1 13.88 14.58 0.56 o 7 6 1 18.95 19.36 0.68 o 8 6 1 201.26 200.05 1.74 o 9 6 1 232.02 246.60 2.73 o 10 6 1 21.01 20.69 1.11 o -9 7 1 2.36 1.23 0.61 o -8 7 1 21.25 22.86 0.71 o -7 7 1 0.85 1.68 0.42 o -6 7 1 69.99 71.65 0.89 o -5 7 1 8.38 10.70 0.52 o -4 7 1 34.00 35.32 0.76 o -3 7 1 39.63 47.44 0.84 o -2 7 1 31.07 31.94 0.61 o -1 7 1 357.69 367.13 2.20 o 0 7 1 4.07 6.01 0.47 o 1 7 1 13.86 18.19 0.53 o 2 7 1 7.11 6.28 0.61 o 3 7 1 17.22 17.95 0.66 o 4 7 1 45.58 48.10 0.86 o 5 7 1 224.85 231.25 1.75 o 6 7 1 53.33 48.25 0.94 o 7 7 1 32.07 30.92 0.79 o 8 7 1 0.68 0.36 0.47 o 9 7 1 12.34 11.25 0.89 o -8 8 1 7.43 9.02 0.96 o -7 8 1 0.04 0.13 0.38 o -6 8 1 2.24 1.78 0.44 o -5 8 1 3.37 2.04 0.41 o -4 8 1 0.82 0.87 0.49 o -3 8 1 78.15 75.09 0.97 o -2 8 1 207.75 208.36 2.46 o -1 8 1 280.72 291.02 2.22 o 0 8 1 413.91 410.76 2.77 o 1 8 1 119.34 123.35 1.31 o 2 8 1 1.12 0.93 0.48 o 3 8 1 8.11 8.00 0.60 o 4 8 1 20.72 22.82 0.80 o 5 8 1 32.81 35.98 0.78 o 6 8 1 1.11 0.68 0.41 o 7 8 1 33.24 34.67 0.74 o 8 8 1 125.70 127.15 1.57 o -6 9 1 54.21 59.70 1.42 o -5 9 1 158.05 158.62 2.47 o -4 9 1 12.51 14.01 0.94 o -3 9 1 13.64 14.99 0.84 o -2 9 1 295.03 286.62 4.02 o -1 9 1 10.83 9.55 0.59 o 0 9 1 3.79 3.80 0.62 o 1 9 1 34.91 32.74 0.73 o 2 9 1 59.98 60.27 0.87 o 3 9 1 114.85 116.23 1.34 o 4 9 1 176.18 184.36 2.10 o 5 9 1 149.34 151.92 1.79 o 6 9 1 169.31 167.13 2.28 o -3 10 1 0.02 0.52 0.86 o -2 10 1 7.55 5.22 0.77 o -1 10 1 44.56 41.85 1.11 o 0 10 1 37.13 33.11 1.07 o 1 10 1 10.76 9.45 0.80 o 2 10 1 92.04 92.58 1.56 o 3 10 1 114.56 109.13 2.66 o -13 0 2 382.12 434.89 6.91 o -12 0 2 0.52 -0.63 1.23 o -11 0 2 209.07 216.36 3.31 o -10 0 2 64.95 62.20 1.72 o -9 0 2 1100.55 1091.64 12.29 o -8 0 2 568.00 568.30 6.26 o -7 0 2 649.14 663.94 11.29 o -6 0 2 40.25 41.05 0.91 o -5 0 2 58.65 50.36 1.64 o -4 0 2 0.14 2.40 0.42 o -3 0 2 7683.70 7019.01 79.61 o -2 0 2 4398.71 4000.38 56.89 o 2 0 2 22.69 34.77 0.76 o 3 0 2 3708.02 3249.98 34.36 o 4 0 2 303.60 335.92 3.02 o 5 0 2 262.56 256.99 2.52 o 6 0 2 189.30 168.62 3.79 o 7 0 2 122.50 139.55 2.63 o 8 0 2 658.45 664.15 7.23 o 9 0 2 8001.63 7840.76 99.94 o 10 0 2 161.48 166.14 2.81 o 11 0 2 53.74 54.03 2.56 o 12 0 2 38.04 39.30 1.95 o 13 0 2 0.42 -2.05 2.13 o -13 1 2 33.48 36.01 1.72 o -12 1 2 0.01 0.91 0.77 o -11 1 2 16.18 13.76 1.03 o -10 1 2 124.63 127.08 1.69 o -9 1 2 70.58 72.65 2.27 o -8 1 2 281.23 279.21 2.32 o -7 1 2 222.45 254.84 1.98 o -6 1 2 28.22 35.66 0.73 o -5 1 2 71.99 90.68 1.68 o -4 1 2 294.82 298.38 6.92 o -3 1 2 47.91 49.67 0.57 o -2 1 2 12726.68 12360.14 108.23 o -1 1 2 5493.84 5169.43 46.09 o 0 1 2 348.34 342.16 1.89 o 1 1 2 30.34 24.62 0.27 o 2 1 2 1834.10 1713.82 15.53 o 3 1 2 23.94 19.80 0.50 o 4 1 2 674.34 718.91 5.24 o 5 1 2 2.44 0.89 0.37 o 6 1 2 86.19 81.96 0.99 o 7 1 2 63.29 45.46 0.87 o 8 1 2 1821.22 1807.94 14.23 o 9 1 2 532.61 520.68 4.89 o 10 1 2 240.38 254.38 3.32 o 11 1 2 39.47 38.73 1.51 o 12 1 2 22.81 22.58 2.67 o 13 1 2 11.21 11.00 1.44 o -13 2 2 193.93 206.33 5.16 o -12 2 2 55.76 74.38 2.75 o -11 2 2 17.69 17.66 1.38 o -10 2 2 60.34 56.84 1.49 o -9 2 2 10.70 16.53 0.85 o -8 2 2 1.02 0.35 0.45 o -7 2 2 103.04 108.28 1.14 o -6 2 2 467.29 468.87 3.30 o -5 2 2 234.29 231.55 1.65 o -4 2 2 2840.20 2882.76 20.65 o -3 2 2 161.60 172.98 1.22 o -2 2 2 34.67 48.52 0.54 o -1 2 2 28495.88 30159.50 257.01 o 0 2 2 1498.13 1492.98 14.78 o 1 2 2 301.95 272.65 1.60 o 2 2 2 7011.16 6660.62 43.21 o 3 2 2 1637.33 1600.53 20.75 o 4 2 2 63.36 71.71 0.96 o 5 2 2 96.68 92.48 1.09 o 6 2 2 94.40 85.35 1.29 o 7 2 2 388.26 380.21 3.42 o 8 2 2 3894.60 3960.26 41.42 o 9 2 2 843.97 866.21 15.18 o 10 2 2 108.83 103.87 2.02 o 11 2 2 6.84 6.14 1.16 o 12 2 2 85.77 89.43 2.29 o -12 3 2 112.10 117.48 3.03 o -11 3 2 259.44 257.93 5.02 o -10 3 2 73.00 67.12 1.81 o -9 3 2 519.99 486.48 8.04 o -8 3 2 380.89 358.30 3.62 o -7 3 2 243.19 242.70 6.82 o -6 3 2 279.95 282.75 2.36 o -5 3 2 38.02 35.63 2.46 o -4 3 2 906.32 998.10 6.81 o -3 3 2 2564.91 2713.21 20.66 o -2 3 2 1224.54 1281.07 10.34 o -1 3 2 110.66 122.44 1.91 o 0 3 2 39.22 37.72 0.41 o 1 3 2 18.74 22.11 0.41 o 2 3 2 89.33 71.35 0.51 o 3 3 2 458.86 387.52 4.64 o 4 3 2 188.04 199.28 1.44 o 5 3 2 335.78 354.38 2.66 o 6 3 2 25.52 15.82 0.52 o 7 3 2 134.91 134.00 1.53 o 8 3 2 535.17 510.43 5.61 o 9 3 2 88.90 81.83 1.87 o 10 3 2 47.26 49.96 1.76 o 11 3 2 17.09 17.20 1.47 o 12 3 2 0.37 -0.23 1.15 o -12 4 2 49.78 61.63 2.77 o -11 4 2 104.49 115.77 3.79 o -10 4 2 0.77 0.97 0.71 o -9 4 2 32.85 39.83 1.02 o -8 4 2 119.94 129.37 1.47 o -7 4 2 1.73 2.49 0.66 o -6 4 2 136.12 147.35 1.19 o -5 4 2 1.77 1.20 0.38 o -4 4 2 930.21 947.85 5.71 o -3 4 2 3730.78 3878.90 26.49 o -2 4 2 8400.37 8639.42 56.31 o -1 4 2 1672.89 1787.73 10.43 o 0 4 2 109.91 94.40 0.70 o 1 4 2 627.53 614.05 3.82 o 2 4 2 1164.08 1143.86 5.67 o 3 4 2 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