#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/01/2210163.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_2210163_Fobs loop_ _publ_author_name 'Jing, Lin-Hai' 'Qin, Da-Bin' 'Zhang, Huan-Xia' 'Gu, Shao-Jin' 'Lei, Gang' _publ_section_title ; Di-n-propyl naphthalene-1,4-dicarboxylate ; _journal_coeditor_code CI2135 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3683 _journal_page_last o3684 _journal_volume 62 _journal_year 2006 _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 108.719 _cell_angle_gamma 90.000 _cell_length_a 13.1091 _cell_length_b 7.2172 _cell_length_c 16.9995 _exptl_crystal_F_000 640.00 _reflns_d_resolution_high 0.7701 _[local]_cod_data_source_file ci2135Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Y2282 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 255.26 _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 0 601.56 611.79 9.52 o 3 0 0 13842.62 13400.14 136.28 o 4 0 0 1635.70 1626.00 31.71 o 5 0 0 3601.62 3608.09 38.16 o 6 0 0 12494.79 13252.97 170.61 o 7 0 0 35.62 55.12 1.11 o 8 0 0 120.90 132.84 1.18 o 9 0 0 1670.81 1828.20 15.13 o 10 0 0 0.00 3.40 0.38 o 11 0 0 59.84 38.59 0.77 o 12 0 0 203.13 145.15 1.40 o 13 0 0 218.04 177.81 1.97 o 14 0 0 2.62 1.93 0.46 o 15 0 0 47.56 51.62 2.23 o 16 0 0 1.20 2.67 1.33 o 1 1 0 0.71 3.07 0.33 o 2 1 0 72.91 71.13 0.50 o 3 1 0 342.91 332.40 2.26 o 4 1 0 3.25 3.38 0.30 o 5 1 0 444.16 461.66 4.14 o 6 1 0 1320.51 1433.45 25.19 o 7 1 0 4.29 2.50 0.30 o 8 1 0 50.93 57.94 0.53 o 9 1 0 492.57 533.17 3.41 o 10 1 0 0.32 2.12 0.23 o 11 1 0 10.83 3.46 0.28 o 12 1 0 239.37 182.22 1.36 o 13 1 0 150.76 126.21 1.85 o 14 1 0 2.99 3.07 0.54 o 15 1 0 26.64 28.06 0.97 o 16 1 0 0.25 -0.22 0.67 o 0 2 0 65155.41 75788.63 2695.21 o 1 2 0 1069.24 953.41 8.87 o 2 2 0 5571.49 5174.16 40.07 o 3 2 0 3983.56 3879.89 54.39 o 4 2 0 25.06 16.35 0.26 o 5 2 0 486.64 478.03 4.63 o 6 2 0 2070.43 2223.20 37.43 o 7 2 0 38.18 31.14 0.65 o 8 2 0 436.22 478.35 4.20 o 9 2 0 321.90 353.19 3.32 o 10 2 0 4.84 7.99 0.70 o 11 2 0 0.28 0.69 0.37 o 12 2 0 36.06 28.05 0.61 o 13 2 0 9.51 7.52 0.89 o 14 2 0 2.04 3.71 0.50 o 15 2 0 4.53 3.79 0.54 o 1 3 0 2.34 2.70 0.33 o 2 3 0 24.10 24.72 0.36 o 3 3 0 0.72 0.70 0.25 o 4 3 0 189.00 185.40 1.74 o 5 3 0 60.92 57.95 0.56 o 6 3 0 181.19 185.40 1.61 o 7 3 0 16.45 17.12 0.39 o 8 3 0 31.83 34.32 0.68 o 9 3 0 52.17 55.49 0.92 o 10 3 0 10.00 12.39 0.52 o 11 3 0 0.16 -0.03 0.35 o 12 3 0 31.28 25.80 0.81 o 13 3 0 0.04 0.39 0.55 o 14 3 0 7.81 6.40 0.76 o 15 3 0 0.19 0.27 0.52 o 0 4 0 4868.71 4951.81 56.59 o 1 4 0 10.58 12.69 0.64 o 2 4 0 443.14 447.24 3.54 o 3 4 0 781.25 770.89 6.96 o 4 4 0 24.57 24.51 0.35 o 5 4 0 2.06 1.13 0.25 o 6 4 0 136.60 133.14 1.42 o 7 4 0 399.91 406.02 4.90 o 8 4 0 81.00 71.30 2.34 o 9 4 0 40.04 38.05 1.26 o 10 4 0 59.55 65.44 1.28 o 11 4 0 15.08 15.87 0.99 o 12 4 0 21.75 18.95 1.23 o 13 4 0 62.75 66.51 1.76 o 14 4 0 11.49 11.90 1.11 o 1 5 0 0.09 0.08 0.24 o 2 5 0 9.97 10.57 0.30 o 3 5 0 27.10 28.74 0.56 o 4 5 0 52.51 52.14 0.85 o 5 5 0 17.28 16.83 0.56 o 6 5 0 51.11 49.61 0.70 o 7 5 0 1.73 1.62 0.30 o 8 5 0 3.11 2.22 0.77 o 9 5 0 6.75 7.21 1.05 o 10 5 0 8.48 10.11 0.92 o 11 5 0 8.00 7.69 0.99 o 12 5 0 20.68 19.84 1.27 o 13 5 0 4.14 3.68 1.23 o 0 6 0 162.60 173.06 2.60 o 1 6 0 66.56 66.84 0.74 o 2 6 0 97.08 97.73 1.24 o 3 6 0 91.18 97.02 1.11 o 4 6 0 184.70 186.83 1.69 o 5 6 0 5.42 6.13 0.39 o 6 6 0 1.30 2.16 0.29 o 7 6 0 164.36 159.38 2.40 o 8 6 0 371.99 370.85 7.22 o 9 6 0 341.84 362.63 4.42 o 10 6 0 2.75 12.29 10.46 o 11 6 0 0.08 0.65 0.83 o 12 6 0 14.95 11.82 1.83 o 1 7 0 2.99 3.66 0.34 o 2 7 0 0.61 0.09 0.46 o 3 7 0 17.98 19.01 0.66 o 4 7 0 1.34 0.76 0.37 o 5 7 0 2.61 3.32 0.38 o 6 7 0 0.02 0.38 0.45 o 7 7 0 25.76 22.44 2.64 o 8 7 0 95.28 99.73 2.89 o 9 7 0 169.32 171.26 3.35 o 10 7 0 73.72 71.72 1.87 o 0 8 0 14.95 16.08 0.68 o 1 8 0 0.83 1.25 0.37 o 2 8 0 47.27 42.89 0.96 o 3 8 0 220.55 208.84 3.11 o 4 8 0 101.11 97.94 1.92 o 5 8 0 0.07 0.36 0.34 o 6 8 0 2.06 1.61 0.60 o 7 8 0 9.24 10.64 1.46 o 8 8 0 249.51 245.56 4.22 o 1 9 0 2.07 2.18 0.73 o 2 9 0 2.69 2.84 0.71 o 3 9 0 0.02 0.81 0.48 o 4 9 0 1.00 1.10 0.46 o -16 1 1 14.18 16.53 1.07 o -15 1 1 9.80 8.57 0.58 o -14 1 1 4.91 6.69 0.65 o -13 1 1 5.88 4.36 0.50 o -12 1 1 4.92 4.73 0.42 o -11 1 1 0.88 0.80 0.21 o -10 1 1 65.19 64.54 0.52 o -9 1 1 41.61 42.74 0.47 o -8 1 1 174.57 175.65 1.16 o -7 1 1 61.17 58.11 0.44 o -6 1 1 156.98 166.88 1.33 o -5 1 1 63.92 69.55 0.42 o -4 1 1 243.62 242.30 2.15 o -3 1 1 7.56 7.18 0.41 o -2 1 1 3.11 6.52 0.61 o -1 1 1 523.65 501.28 5.46 o 0 1 1 1830.68 1614.07 13.40 o 1 1 1 253.75 260.82 2.51 o 2 1 1 616.56 605.53 12.66 o 3 1 1 558.69 559.27 7.35 o 4 1 1 102.40 96.63 0.63 o 5 1 1 107.03 122.83 1.06 o 6 1 1 407.50 455.99 9.67 o 7 1 1 16.71 19.03 0.35 o 8 1 1 0.88 3.91 0.35 o 9 1 1 0.05 0.06 0.24 o 10 1 1 36.39 27.11 0.40 o 11 1 1 14.18 10.43 0.27 o 12 1 1 20.28 12.94 0.37 o 13 1 1 57.95 49.32 1.44 o 14 1 1 3.30 2.15 0.37 o 15 1 1 11.80 14.57 0.80 o -15 2 1 0.41 0.49 0.52 o -14 2 1 88.44 84.13 1.31 o -13 2 1 71.86 63.46 0.99 o -12 2 1 4.08 1.82 0.48 o -11 2 1 14.70 9.31 0.54 o -10 2 1 166.12 149.39 1.53 o -9 2 1 310.01 299.74 2.50 o -8 2 1 41.06 49.97 0.73 o -7 2 1 1229.43 1326.51 11.05 o -6 2 1 1.80 0.44 0.25 o -5 2 1 496.91 546.08 3.85 o -4 2 1 476.34 481.02 2.89 o -3 2 1 44.44 31.85 0.51 o -2 2 1 2044.40 2002.89 15.97 o -1 2 1 9834.94 9328.81 70.48 o 0 2 1 1067.33 1062.24 9.13 o 1 2 1 2864.96 2676.42 19.10 o 2 2 1 614.94 662.43 4.40 o 3 2 1 24.27 25.12 0.84 o 4 2 1 1627.29 1622.07 30.49 o 5 2 1 209.91 235.77 2.08 o 6 2 1 154.63 147.87 1.56 o 7 2 1 936.99 979.47 8.13 o 8 2 1 3.64 5.05 0.51 o 9 2 1 23.19 23.97 0.83 o 10 2 1 59.23 53.88 1.05 o 11 2 1 3.78 2.73 0.57 o 12 2 1 56.09 58.38 1.16 o 13 2 1 62.46 72.96 1.27 o 14 2 1 1.82 1.42 0.55 o 15 2 1 21.12 20.88 0.76 o -15 3 1 56.02 58.87 1.41 o -14 3 1 40.94 45.71 1.13 o -13 3 1 0.18 0.56 0.64 o -12 3 1 4.91 6.05 0.64 o -11 3 1 0.11 0.55 0.37 o -10 3 1 38.46 42.83 1.03 o -9 3 1 296.81 302.20 2.64 o -8 3 1 357.87 364.75 3.58 o -7 3 1 35.93 34.63 1.14 o -6 3 1 706.35 709.93 9.81 o -5 3 1 122.11 114.25 0.83 o -4 3 1 127.64 138.63 0.95 o -3 3 1 18.57 21.30 1.49 o -2 3 1 1.83 1.78 0.26 o -1 3 1 111.99 131.71 1.17 o 0 3 1 841.66 865.26 6.14 o 1 3 1 12.39 7.50 0.25 o 2 3 1 209.56 225.55 1.87 o 3 3 1 582.73 616.22 5.12 o 4 3 1 9.68 13.03 0.45 o 5 3 1 1.31 2.99 0.34 o 6 3 1 371.86 397.73 4.76 o 7 3 1 41.99 41.75 0.75 o 8 3 1 67.93 59.55 1.17 o 9 3 1 1.50 2.85 0.36 o 10 3 1 31.35 26.85 0.75 o 11 3 1 0.41 1.89 0.73 o 12 3 1 2.05 3.16 0.61 o 13 3 1 84.14 85.57 1.29 o 14 3 1 3.99 2.84 0.66 o 15 3 1 30.14 26.83 1.18 o -14 4 1 8.46 11.43 1.08 o -13 4 1 6.61 7.05 0.83 o -12 4 1 43.51 45.38 1.58 o -11 4 1 0.16 0.57 0.65 o -10 4 1 146.69 145.20 2.54 o -9 4 1 307.74 306.93 3.44 o -8 4 1 17.60 17.32 1.18 o -7 4 1 284.18 292.71 3.06 o -6 4 1 396.16 410.88 2.58 o -5 4 1 2.32 5.07 2.35 o -4 4 1 15.85 20.33 1.24 o -3 4 1 40.36 40.00 0.65 o -2 4 1 95.80 101.26 0.79 o -1 4 1 100.04 105.56 1.69 o 0 4 1 961.08 1009.51 10.73 o 1 4 1 0.38 0.62 0.22 o 2 4 1 21.47 23.02 0.62 o 3 4 1 46.76 40.79 0.54 o 4 4 1 178.28 167.17 1.31 o 5 4 1 31.64 27.24 0.56 o 6 4 1 316.88 328.60 2.30 o 7 4 1 347.74 354.85 4.56 o 8 4 1 4.91 5.49 0.94 o 9 4 1 35.28 36.66 1.56 o 10 4 1 68.02 64.49 1.37 o 11 4 1 1.67 1.13 0.37 o 12 4 1 2.12 4.37 0.41 o 13 4 1 80.62 89.66 2.02 o 14 4 1 0.41 0.24 0.83 o -13 5 1 3.42 3.56 1.10 o -12 5 1 13.19 13.25 1.03 o -11 5 1 32.07 33.27 1.29 o -10 5 1 17.77 19.53 1.03 o -9 5 1 65.61 66.76 1.54 o -8 5 1 591.80 611.39 6.47 o -7 5 1 57.92 57.23 0.63 o -6 5 1 346.80 354.38 2.97 o -5 5 1 110.43 103.86 1.13 o -4 5 1 0.54 0.06 0.27 o -3 5 1 4.75 3.31 0.33 o -2 5 1 82.72 94.80 0.90 o -1 5 1 18.05 13.76 0.33 o 0 5 1 51.14 57.24 0.76 o 1 5 1 173.11 175.52 1.33 o 2 5 1 24.89 26.46 0.54 o 3 5 1 5.62 7.15 0.52 o 4 5 1 28.10 25.68 0.58 o 5 5 1 58.42 59.06 0.78 o 6 5 1 224.87 222.32 1.80 o 7 5 1 23.95 22.08 0.50 o 8 5 1 4.66 7.60 2.22 o 9 5 1 179.77 181.97 3.93 o 10 5 1 67.82 68.85 1.54 o 11 5 1 0.16 0.77 0.96 o 12 5 1 50.30 52.02 1.57 o 13 5 1 16.69 17.41 1.42 o -12 6 1 12.18 18.09 3.11 o -11 6 1 5.22 4.00 1.03 o -10 6 1 135.02 137.47 2.22 o -9 6 1 1.51 0.64 0.99 o -8 6 1 275.10 281.72 6.01 o -7 6 1 168.02 161.73 1.68 o -6 6 1 86.36 85.28 1.49 o -5 6 1 4.31 3.95 0.45 o -4 6 1 7.26 7.78 0.60 o -3 6 1 166.36 165.76 1.53 o -2 6 1 254.01 269.42 1.83 o -1 6 1 96.27 101.70 1.13 o 0 6 1 16.33 14.39 0.36 o 1 6 1 82.87 90.77 0.89 o 2 6 1 115.22 109.58 1.39 o 3 6 1 133.84 134.76 1.38 o 4 6 1 9.60 14.00 0.54 o 5 6 1 17.92 16.96 0.83 o 6 6 1 5.43 4.79 0.41 o 7 6 1 290.39 291.99 7.20 o 8 6 1 79.14 84.18 2.34 o 9 6 1 101.64 110.57 2.35 o 10 6 1 331.98 328.13 4.65 o 11 6 1 16.79 18.89 1.18 o 12 6 1 0.65 0.97 0.96 o -10 7 1 0.27 -0.51 1.10 o -9 7 1 7.23 42.72 24.70 o -8 7 1 459.38 498.17 5.90 o -7 7 1 94.17 90.00 4.11 o -6 7 1 94.72 97.75 2.20 o -5 7 1 7.23 7.75 0.58 o -4 7 1 0.62 0.87 0.35 o -3 7 1 130.84 128.26 1.38 o -2 7 1 62.08 69.60 1.02 o -1 7 1 21.89 19.34 0.50 o 0 7 1 4.80 6.46 0.51 o 1 7 1 48.67 53.85 0.83 o 2 7 1 37.81 37.75 0.79 o 3 7 1 15.35 14.48 0.55 o 4 7 1 24.10 24.98 0.59 o 5 7 1 0.02 -0.22 0.51 o 6 7 1 59.99 60.94 2.23 o 7 7 1 80.23 82.91 3.54 o 8 7 1 153.17 164.39 9.90 o 9 7 1 6.26 20.39 11.10 o 10 7 1 3.38 2.67 1.03 o -8 8 1 21.36 19.53 1.70 o -7 8 1 20.45 27.38 1.89 o -6 8 1 35.65 34.37 1.15 o -5 8 1 89.40 84.84 2.11 o -4 8 1 157.13 143.14 1.84 o -3 8 1 0.02 0.20 0.48 o -2 8 1 4.23 2.94 0.49 o -1 8 1 10.71 11.07 0.81 o 0 8 1 6.22 5.74 0.55 o 1 8 1 25.16 21.00 0.73 o 2 8 1 15.96 17.00 0.58 o 3 8 1 14.22 13.83 0.61 o 4 8 1 0.01 0.77 0.53 o 5 8 1 1.90 2.16 0.55 o 6 8 1 11.03 9.70 1.18 o 7 8 1 11.58 8.82 1.80 o 8 8 1 9.79 9.34 2.03 o -4 9 1 7.49 4.81 0.60 o -3 9 1 96.07 83.59 2.08 o -2 9 1 41.59 37.79 1.33 o -1 9 1 14.24 12.13 0.87 o 0 9 1 3.57 2.56 0.78 o 1 9 1 21.34 21.41 1.12 o 2 9 1 83.73 69.54 2.70 o 3 9 1 76.58 64.37 1.45 o 4 9 1 54.61 47.07 0.99 o -16 0 2 53.63 51.62 3.12 o -15 0 2 17.95 17.80 1.33 o -14 0 2 29.68 39.20 1.48 o -13 0 2 58.15 66.91 1.01 o -12 0 2 2.02 1.66 0.38 o -11 0 2 82.41 75.59 0.83 o -10 0 2 321.75 318.54 2.82 o -9 0 2 101.23 117.68 3.00 o -8 0 2 2287.83 2485.39 19.23 o -7 0 2 798.75 851.01 6.99 o -6 0 2 2054.60 2029.30 16.59 o -5 0 2 1803.65 1687.82 13.23 o -4 0 2 1402.76 1307.01 8.59 o -3 0 2 1311.15 1188.08 9.30 o -2 0 2 3839.86 3493.43 28.34 o 1 0 2 1981.83 1837.58 25.09 o 2 0 2 4295.41 3791.05 42.31 o 3 0 2 3301.72 3013.16 30.42 o 4 0 2 542.25 493.68 4.73 o 5 0 2 7088.45 6827.25 64.57 o 6 0 2 12.06 23.46 1.78 o 7 0 2 1145.59 1146.31 9.17 o 8 0 2 133.28 135.25 1.71 o 9 0 2 6.78 12.54 4.67 o 10 0 2 225.05 223.35 2.46 o 11 0 2 345.37 264.49 2.98 o 12 0 2 189.34 163.69 2.13 o 13 0 2 100.86 91.31 1.27 o 14 0 2 118.03 114.37 1.47 o 15 0 2 0.43 2.22 1.78 o -16 1 2 14.71 17.98 1.39 o -15 1 2 127.82 129.02 1.88 o -14 1 2 87.64 84.57 1.28 o -13 1 2 145.32 121.86 1.69 o -12 1 2 438.96 346.24 2.10 o -11 1 2 47.52 52.01 0.50 o -10 1 2 2.19 3.88 0.23 o -9 1 2 36.35 35.99 0.30 o -8 1 2 3.73 13.44 0.24 o -7 1 2 119.31 113.01 0.88 o -6 1 2 3791.78 3848.56 23.83 o -5 1 2 400.79 463.04 2.20 o -4 1 2 1847.38 1779.39 10.42 o -3 1 2 6273.45 5638.17 33.05 o -2 1 2 6778.28 6188.52 39.61 o -1 1 2 1273.58 1253.28 6.87 o 0 1 2 761.42 788.36 7.39 o 1 1 2 7367.93 6736.88 53.62 o 2 1 2 4740.62 4293.45 37.78 o 3 1 2 482.89 516.73 3.99 o 4 1 2 1154.19 1208.34 12.21 o 5 1 2 24.72 47.24 0.47 o 6 1 2 1211.97 1275.91 8.49 o 7 1 2 1338.36 1506.81 9.52 o 8 1 2 262.72 274.11 2.25 o 9 1 2 346.67 352.49 2.71 o 10 1 2 68.99 70.50 1.08 o 11 1 2 35.01 34.86 0.55 o 12 1 2 2.84 8.34 0.32 o 13 1 2 6.53 8.70 0.36 o 14 1 2 2.44 2.32 0.58 o 15 1 2 29.06 31.56 0.78 o -16 2 2 103.30 107.14 2.38 o -15 2 2 0.17 0.66 0.58 o -14 2 2 61.58 58.85 1.04 o -13 2 2 5.76 2.33 0.90 o -12 2 2 70.09 61.79 0.98 o -11 2 2 0.17 -0.09 0.25 o -10 2 2 293.45 285.36 2.37 o -9 2 2 219.55 240.47 2.07 o -8 2 2 210.90 219.53 1.51 o -7 2 2 1647.88 1779.29 10.51 o -6 2 2 2977.58 3094.71 36.09 o -5 2 2 7.81 7.29 0.27 o -4 2 2 433.57 422.97 4.41 o -3 2 2 41.61 46.79 0.42 o -2 2 2 298.07 318.78 2.05 o -1 2 2 18618.89 19134.25 147.78 o 0 2 2 25074.52 26737.00 255.32 o 1 2 2 280.98 299.92 2.17 o 2 2 2 467.91 444.05 2.99 o 3 2 2 1072.33 1011.94 7.75 o 4 2 2 25.30 19.50 0.54 o 5 2 2 4547.12 4572.89 28.96 o 6 2 2 1019.06 1051.52 14.68 o 7 2 2 203.98 198.27 2.22 o 8 2 2 165.38 176.27 1.70 o 9 2 2 93.94 85.51 1.38 o 10 2 2 16.55 18.00 0.96 o 11 2 2 352.95 301.11 2.86 o 12 2 2 45.70 33.28 0.83 o 13 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