#------------------------------------------------------------------------------ #$Date: 2009-05-05 17:46:52 +0300 (Tue, 05 May 2009) $ #$Revision: 697 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2219427.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_2219427_Fobs loop_ _publ_author_name 'Gao, Guo-wei' 'Ma, Xiao-yan' 'Jiang, Yan' 'Chen, Wei' 'Men, Jian' _publ_section_title ; Tetramethyl biphenyl-2,3,3',4'-tetracarboxylate ; _journal_coeditor_code RK2106 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1779 _journal_volume 64 _journal_year 2008 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 108.453 _cell_angle_gamma 90.000 _cell_length_a 14.3953 _cell_length_b 13.4533 _cell_length_c 21.0125 _exptl_crystal_F_000 1616.00 _reflns_d_resolution_high 0.8320 _[local]_cod_data_source_file rk2106Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' MJS3 in p21/n' _shelx_refln_list_code 4 _shelx_F_calc_maximum 361.72 _shelx_F_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -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 0 346.49 292.13 10.56 o 6 0 0 150.78 110.87 26.09 o 8 0 0 36.61 23.53 21.04 o 10 0 0 203.50 218.83 35.33 o 12 0 0 3811.17 3740.48 102.82 o 14 0 0 111.83 37.51 53.32 o 16 0 0 0.01 71.64 40.35 o 1 1 0 5489.51 4930.83 20.49 o 2 1 0 982.93 988.19 13.49 o 3 1 0 5089.45 3704.22 56.63 o 4 1 0 1189.45 940.43 33.61 o 5 1 0 3393.93 2776.87 52.94 o 6 1 0 5547.23 5393.68 76.34 o 7 1 0 46.35 39.65 24.81 o 8 1 0 262.48 244.61 31.05 o 9 1 0 113.50 81.46 31.36 o 10 1 0 1196.95 1169.69 62.23 o 11 1 0 60.69 58.61 38.65 o 12 1 0 109.09 100.46 23.95 o 13 1 0 80.64 78.10 41.02 o 14 1 0 564.29 506.66 56.19 o 15 1 0 8.80 0.05 43.42 o 16 1 0 19.16 0.05 53.32 o 0 2 0 105172.20 94876.15 397.82 o 1 2 0 14553.11 14730.40 43.35 o 2 2 0 11.61 7.17 11.05 o 3 2 0 592.41 492.71 21.99 o 4 2 0 2810.27 2405.73 51.12 o 5 2 0 4407.75 3252.23 73.96 o 6 2 0 412.06 336.92 32.09 o 7 2 0 391.39 259.98 33.80 o 8 2 0 0.42 0.02 22.91 o 9 2 0 214.35 172.02 28.29 o 10 2 0 8.88 3.13 31.34 o 11 2 0 323.84 323.31 41.54 o 12 2 0 861.84 811.25 56.80 o 13 2 0 207.72 191.09 40.46 o 14 2 0 2.02 14.27 43.68 o 15 2 0 77.68 99.30 44.65 o 16 2 0 93.18 41.96 57.91 o 1 3 0 13126.78 13347.54 22.98 o 2 3 0 130844.24 118773.36 607.61 o 3 3 0 1226.55 1344.71 26.51 o 4 3 0 727.08 730.41 22.05 o 5 3 0 1866.16 1944.49 41.26 o 6 3 0 139.36 119.72 16.05 o 8 3 0 17.94 51.69 20.77 o 9 3 0 66.07 57.91 21.08 o 10 3 0 1583.80 1648.68 60.04 o 11 3 0 25.74 0.02 39.32 o 12 3 0 36.53 45.10 38.55 o 13 3 0 120.58 83.53 45.34 o 14 3 0 4.45 6.46 35.50 o 15 3 0 0.53 1.77 45.51 o 16 3 0 59.12 1.94 58.99 o 0 4 0 574.63 539.83 14.47 o 1 4 0 1164.13 1285.26 18.02 o 2 4 0 688.77 718.22 15.30 o 3 4 0 1662.85 1475.08 30.01 o 4 4 0 5404.12 5267.83 62.25 o 5 4 0 1390.93 1378.56 41.83 o 6 4 0 1450.07 1529.47 47.34 o 8 4 0 881.20 950.07 47.36 o 9 4 0 574.18 539.04 44.23 o 10 4 0 0.23 33.50 25.21 o 11 4 0 0.04 0.04 35.30 o 12 4 0 433.62 306.22 48.22 o 13 4 0 31.38 0.04 39.51 o 14 4 0 33.34 49.57 41.48 o 15 4 0 5.94 1.81 42.07 o 1 5 0 865.38 918.47 20.80 o 2 5 0 30.70 28.51 14.31 o 3 5 0 3718.14 3438.31 47.26 o 4 5 0 176.82 188.58 16.32 o 5 5 0 748.03 821.20 27.87 o 6 5 0 606.72 527.22 24.79 o 7 5 0 152.14 182.51 19.29 o 8 5 0 233.47 252.75 34.20 o 9 5 0 39.31 25.40 32.68 o 10 5 0 0.44 3.51 29.46 o 11 5 0 337.24 279.41 28.73 o 12 5 0 0.23 0.04 37.20 o 13 5 0 11.51 0.04 40.62 o 14 5 0 199.86 165.14 51.27 o 15 5 0 6.94 78.00 39.93 o 0 6 0 12741.18 15269.15 75.99 o 1 6 0 3258.47 3610.75 39.98 o 2 6 0 68.84 74.55 13.67 o 3 6 0 579.53 546.99 23.59 o 4 6 0 2162.21 2136.29 43.11 o 5 6 0 267.24 276.19 21.37 o 6 6 0 10.00 20.29 24.43 o 7 6 0 121.63 122.71 19.49 o 8 6 0 14.34 14.33 26.57 o 9 6 0 63.71 46.39 18.41 o 10 6 0 74.65 27.19 40.48 o 11 6 0 605.19 446.86 56.49 o 12 6 0 252.94 106.60 49.59 o 13 6 0 12.95 64.68 37.91 o 14 6 0 0.72 0.05 43.93 o 15 6 0 41.72 0.05 56.52 o 1 7 0 2636.13 2855.07 40.42 o 2 7 0 680.43 797.76 24.68 o 3 7 0 210.15 153.70 28.98 o 4 7 0 203.77 248.82 21.35 o 5 7 0 26.80 0.02 33.08 o 6 7 0 335.78 307.21 24.45 o 7 7 0 0.26 0.02 31.45 o 8 7 0 429.28 405.43 29.39 o 9 7 0 0.14 0.04 32.61 o 10 7 0 136.34 151.51 26.28 o 11 7 0 925.11 741.68 42.74 o 12 7 0 49.21 40.38 43.28 o 13 7 0 0.55 0.04 45.27 o 14 7 0 5.49 0.05 48.33 o 0 8 0 175.62 234.42 19.71 o 1 8 0 1719.15 1824.38 35.88 o 2 8 0 363.30 365.01 20.13 o 3 8 0 144.97 124.79 33.72 o 4 8 0 396.52 448.76 27.37 o 5 8 0 406.22 373.23 24.96 o 6 8 0 9.58 0.02 32.64 o 7 8 0 903.50 839.41 39.08 o 8 8 0 338.40 314.00 26.77 o 9 8 0 2.95 0.04 34.31 o 10 8 0 275.24 256.61 28.95 o 11 8 0 396.99 350.43 34.27 o 12 8 0 38.59 0.04 46.73 o 13 8 0 0.01 19.49 40.44 o 14 8 0 14.22 34.49 42.76 o 1 9 0 0.47 6.77 20.44 o 2 9 0 335.85 313.45 20.97 o 3 9 0 0.58 17.40 30.23 o 4 9 0 65.53 47.50 35.68 o 5 9 0 222.52 312.92 28.45 o 6 9 0 154.60 164.99 24.90 o 7 9 0 76.22 49.50 40.95 o 8 9 0 32.95 0.04 39.40 o 9 9 0 24.47 62.18 20.99 o 10 9 0 123.91 23.92 45.96 o 11 9 0 186.68 132.73 28.75 o 12 9 0 66.08 69.22 39.47 o 13 9 0 33.86 0.05 48.91 o 0 10 0 234.13 216.01 21.76 o 1 10 0 1.77 0.04 24.68 o 2 10 0 17.83 52.09 15.39 o 3 10 0 60.71 66.17 33.10 o 4 10 0 719.67 818.27 52.09 o 5 10 0 3842.80 3676.18 95.22 o 6 10 0 128.87 135.72 49.48 o 7 10 0 447.14 476.65 36.78 o 8 10 0 50.37 77.18 22.84 o 9 10 0 7.19 0.04 44.76 o 10 10 0 14.48 0.04 46.39 o 11 10 0 8.09 0.05 42.47 o 12 10 0 16.53 0.05 47.79 o 1 11 0 809.52 813.86 36.21 o 2 11 0 22.10 10.76 28.53 o 3 11 0 11.92 0.04 37.07 o 4 11 0 0.51 0.02 44.24 o 5 11 0 93.50 112.15 50.94 o 6 11 0 32.01 64.24 44.01 o 7 11 0 18.08 0.04 46.35 o 8 11 0 2.41 0.04 46.46 o 9 11 0 325.02 333.78 36.32 o 10 11 0 4.23 0.04 50.19 o 11 11 0 11.31 0.05 47.87 o 0 12 0 1094.80 1031.57 40.80 o 1 12 0 119.46 111.95 23.51 o 2 12 0 31.17 28.05 29.46 o 3 12 0 69.31 61.81 40.66 o 4 12 0 19.66 11.07 42.38 o 5 12 0 1314.40 1311.92 73.52 o 6 12 0 298.02 323.35 48.65 o 7 12 0 18.61 26.64 45.05 o 8 12 0 94.24 145.91 28.44 o 9 12 0 15.51 0.05 44.74 o 10 12 0 76.82 0.04 57.60 o 1 13 0 311.84 243.71 29.33 o 2 13 0 38.13 39.41 41.46 o 3 13 0 23.78 0.04 44.61 o 4 13 0 6.43 18.30 40.40 o 5 13 0 0.01 0.04 47.72 o 6 13 0 38.50 4.90 47.52 o 7 13 0 72.22 61.39 48.71 o 8 13 0 1.62 19.65 43.07 o 9 13 0 104.92 101.41 46.92 o 0 14 0 381.37 292.44 32.20 o 1 14 0 6.92 12.88 22.03 o 2 14 0 7.55 0.04 44.52 o 3 14 0 32.35 0.04 45.67 o 4 14 0 25.53 0.04 55.02 o 5 14 0 10.93 0.04 49.42 o 6 14 0 0.32 1.79 42.65 o 7 14 0 14.69 0.05 51.09 o 8 14 0 10.58 61.90 45.03 o 1 15 0 3.90 17.26 32.53 o 2 15 0 55.57 45.98 48.31 o 3 15 0 12.50 64.59 44.17 o 4 15 0 23.09 0.05 50.80 o 5 15 0 23.13 0.04 60.88 o 0 16 0 6.03 0.07 39.51 o 1 16 0 54.84 2.40 43.31 o -15 0 1 49.76 35.43 49.66 o -13 0 1 55.49 0.02 50.54 o -11 0 1 1665.66 1979.53 56.93 o -9 0 1 257.73 227.96 21.66 o -7 0 1 1681.11 1799.77 38.65 o -5 0 1 16429.35 16431.14 95.42 o -3 0 1 81.77 54.38 14.80 o 1 0 1 648.80 507.94 9.30 o 5 0 1 28.65 26.28 19.54 o 7 0 1 1194.56 1049.27 59.32 o 9 0 1 86.36 86.17 31.73 o 11 0 1 897.97 815.77 60.02 o 13 0 1 118.35 121.59 41.81 o 15 0 1 24.91 57.99 39.80 o -16 1 1 1.02 65.84 46.55 o -15 1 1 1.36 0.04 46.39 o -14 1 1 51.76 106.29 26.42 o -13 1 1 147.46 145.95 28.55 o -12 1 1 402.93 414.67 36.52 o -11 1 1 1876.68 1871.97 57.68 o -10 1 1 270.79 277.12 26.93 o -9 1 1 202.44 215.33 21.45 o -8 1 1 501.08 498.13 24.01 o -7 1 1 93.04 132.88 15.70 o -5 1 1 4247.46 3792.47 47.23 o -4 1 1 14.96 12.26 16.16 o -3 1 1 366.96 298.55 21.81 o -1 1 1 0.53 0.00 9.72 o 0 1 1 716.37 628.05 8.76 o 1 1 1 1019.95 1036.37 11.22 o 2 1 1 8760.26 8818.85 34.57 o 3 1 1 5266.00 4710.96 46.99 o 4 1 1 2171.98 1860.83 39.34 o 5 1 1 187.06 178.46 24.26 o 6 1 1 11283.63 10717.53 104.98 o 7 1 1 146.30 17.04 27.70 o 8 1 1 170.01 146.49 28.34 o 9 1 1 0.39 0.02 34.66 o 10 1 1 823.66 738.38 55.44 o 11 1 1 1184.69 1035.71 63.38 o 12 1 1 3.75 0.02 46.00 o 13 1 1 13.01 58.13 33.14 o 14 1 1 100.38 145.96 41.24 o 15 1 1 31.51 35.26 41.72 o 16 1 1 11.72 40.53 40.53 o -16 2 1 18.78 43.59 49.17 o -15 2 1 0.02 0.04 50.67 o -14 2 1 240.30 284.39 35.10 o -13 2 1 19.98 14.93 45.01 o -12 2 1 1312.51 1232.73 48.60 o -11 2 1 40.06 60.31 37.18 o -10 2 1 202.05 205.32 21.02 o -9 2 1 411.21 420.14 27.45 o -8 2 1 56.46 17.31 26.20 o -7 2 1 197.50 214.05 17.47 o -5 2 1 2821.45 2969.97 42.87 o -4 2 1 122.39 148.40 11.09 o -3 2 1 0.65 0.00 16.49 o -1 2 1 1255.78 863.84 30.43 o 0 2 1 5256.32 5821.14 26.46 o 1 2 1 42.00 51.20 5.40 o 2 2 1 244.88 266.31 13.34 o 3 2 1 7.18 0.00 16.63 o 4 2 1 2859.52 2569.90 45.14 o 5 2 1 787.86 752.09 34.71 o 6 2 1 2069.99 1637.96 60.79 o 7 2 1 170.50 91.49 29.24 o 8 2 1 3265.22 2943.89 78.81 o 9 2 1 290.71 240.97 37.05 o 10 2 1 591.73 459.83 48.53 o 11 2 1 1207.94 1150.75 64.28 o 12 2 1 16.71 0.04 45.69 o 13 2 1 28.24 0.04 40.16 o 14 2 1 4.54 0.04 43.97 o 15 2 1 3.49 54.56 24.79 o -16 3 1 7.35 71.64 50.48 o -15 3 1 3.94 0.04 52.30 o -14 3 1 4.70 0.04 46.11 o -13 3 1 59.40 66.50 45.38 o -12 3 1 36.00 0.02 44.34 o -11 3 1 62.49 16.10 35.52 o -10 3 1 73.79 68.03 18.50 o -9 3 1 1482.17 1428.73 46.48 o -8 3 1 16.16 29.33 27.19 o -7 3 1 896.70 1159.68 33.78 o -6 3 1 4463.81 4997.56 60.49 o -5 3 1 177.34 164.79 14.64 o -4 3 1 79.37 65.96 12.15 o -3 3 1 0.03 0.00 17.36 o -1 3 1 460.72 314.80 22.98 o 0 3 1 522.66 460.27 11.25 o 1 3 1 687.18 822.94 14.20 o 2 3 1 22467.84 23155.02 34.71 o 3 3 1 1390.47 1402.66 26.81 o 4 3 1 67.74 78.65 12.97 o 5 3 1 6.23 4.04 22.23 o 6 3 1 21145.31 23002.43 135.35 o 8 3 1 64.11 27.08 26.22 o 9 3 1 836.55 937.23 48.75 o 10 3 1 97.90 7.72 38.32 o 11 3 1 38.91 49.08 32.46 o 12 3 1 10.09 20.38 37.57 o 13 3 1 12.71 13.49 37.90 o 14 3 1 7.31 26.39 39.91 o 15 3 1 6.51 1.81 44.30 o -16 4 1 34.60 12.90 60.26 o -15 4 1 2.15 27.52 47.48 o -14 4 1 8.01 0.04 47.89 o -13 4 1 14.95 22.78 43.17 o -12 4 1 127.61 53.92 41.32 o -11 4 1 11.21 0.04 29.73 o -10 4 1 37.66 50.87 31.33 o -9 4 1 6.82 0.02 30.47 o -8 4 1 91.12 97.42 15.48 o -7 4 1 2.78 2.40 23.17 o -6 4 1 0.39 0.02 22.76 o -5 4 1 3397.02 3900.99 52.55 o -4 4 1 6589.24 6971.34 66.11 o -3 4 1 125.97 128.01 13.45 o -1 4 1 301.44 354.25 15.72 o 0 4 1 4.08 44.24 9.48 o 1 4 1 3668.86 3855.50 32.11 o 2 4 1 306.00 307.77 11.38 o 3 4 1 1738.28 1957.53 33.32 o 4 4 1 2839.39 2907.44 43.77 o 5 4 1 44.72 52.26 22.82 o 6 4 1 148.82 176.03 28.09 o 8 4 1 660.51 590.59 40.13 o 9 4 1 856.37 835.24 48.82 o 10 4 1 63.56 0.02 38.48 o 11 4 1 21.17 0.04 35.13 o 12 4 1 442.99 555.20 47.36 o 13 4 1 155.34 146.53 26.37 o 14 4 1 57.04 0.04 48.65 o 15 4 1 33.04 0.05 51.97 o -15 5 1 73.06 74.77 52.19 o -14 5 1 115.90 151.98 35.86 o -13 5 1 74.17 25.25 53.36 o -12 5 1 12.04 0.04 40.18 o -11 5 1 7.13 57.55 32.31 o -10 5 1 54.19 72.41 20.35 o -9 5 1 18.86 0.02 29.51 o -8 5 1 4.51 34.20 24.03 o -7 5 1 749.12 893.53 33.38 o -6 5 1 174.72 148.82 18.68 o -5 5 1 145.00 194.62 16.49 o -4 5 1 1.46 0.02 21.35 o -3 5 1 1316.61 1354.15 38.77 o -2 5 1 1675.12 1651.02 48.45 o -1 5 1 326.57 363.31 17.11 o 0 5 1 22.85 2.01 15.54 o 1 5 1 4110.48 4935.51 40.62 o 2 5 1 833.68 872.60 18.54 o 3 5 1 15.92 26.40 20.97 o 4 5 1 853.85 997.58 29.53 o 5 5 1 2395.95 2372.26 45.43 o 6 5 1 218.32 170.36 16.38 o 7 5 1 14.37 38.68 23.82 o 8 5 1 154.96 163.05 22.23 o 9 5 1 0.00 0.02 30.87 o 10 5 1 292.67 267.45 26.73 o 11 5 1 5.00 2.63 36.91 o 12 5 1 13.86 42.03 34.58 o 13 5 1 120.27 125.93 26.48 o 14 5 1 1.98 8.69 41.66 o 15 5 1 3.13 20.84 44.46 o -15 6 1 18.24 0.05 53.25 o -14 6 1 5.30 82.29 38.43 o -13 6 1 190.90 227.87 34.95 o -12 6 1 267.05 195.57 31.91 o -11 6 1 12.82 18.28 37.27 o -10 6 1 0.87 0.04 34.38 o -9 6 1 185.19 186.60 23.62 o -8 6 1 438.59 460.42 27.92 o -7 6 1 241.02 251.95 22.73 o -6 6 1 58.63 64.72 16.91 o -5 6 1 3481.91 4007.64 88.82 o -4 6 1 1254.19 1396.66 35.41 o -3 6 1 181.18 185.78 16.34 o -2 6 1 579.95 572.64 34.14 o -1 6 1 1606.09 1743.83 36.56 o 0 6 1 4096.04 5030.10 42.10 o 1 6 1 5266.73 5686.83 47.01 o 2 6 1 30.75 35.43 12.28 o 3 6 1 3535.36 3873.09 55.50 o 4 6 1 8173.15 8663.86 84.96 o 5 6 1 3250.54 3280.63 58.44 o 6 6 1 115.97 127.83 19.71 o 7 6 1 6.84 17.13 24.21 o 8 6 1 522.88 524.20 29.19 o 9 6 1 38.00 39.14 30.32 o 10 6 1 0.71 0.04 39.76 o 11 6 1 22.43 4.15 42.93 o 12 6 1 3.08 72.17 18.99 o 13 6 1 23.94 34.64 42.09 o 14 6 1 3.17 0.04 52.09 o -14 7 1 0.04 0.04 52.33 o -13 7 1 1.96 64.10 40.33 o -12 7 1 4.50 0.04 47.23 o -11 7 1 3.84 0.04 44.81 o -10 7 1 70.63 0.04 40.66 o -9 7 1 2.97 0.04 34.51 o -8 7 1 3.58 0.02 31.64 o -7 7 1 224.60 232.33 22.51 o -6 7 1 0.51 23.88 15.26 o -5 7 1 204.17 185.25 22.01 o -4 7 1 244.23 245.23 22.25 o -3 7 1 1586.17 1678.80 41.23 o -2 7 1 305.09 395.37 31.95 o -1 7 1 474.15 489.58 23.40 o 0 7 1 362.52 469.44 17.79 o 1 7 1 160.40 132.64 15.86 o 2 7 1 61.47 74.99 13.65 o 3 7 1 966.55 932.16 45.10 o 4 7 1 32.13 38.66 14.88 o 5 7 1 1558.23 1533.46 42.45 o 6 7 1 18.66 47.59 27.43 o 7 7 1 25.85 0.02 34.36 o 8 7 1 2.37 19.16 32.42 o 9 7 1 5.51 0.04 35.86 o 10 7 1 8.82 57.58 34.73 o 11 7 1 92.96 87.43 45.84 o 12 7 1 0.27 0.04 43.84 o 13 7 1 61.55 84.24 27.63 o 14 7 1 0.02 0.05 47.10 o -14 8 1 0.21 2.09 54.78 o -13 8 1 19.03 0.04 52.97 o -12 8 1 243.03 192.83 63.22 o -11 8 1 222.54 155.64 39.05 o -10 8 1 5.14 0.04 42.05 o -9 8 1 49.82 58.06 23.22 o -8 8 1 6.78 0.02 36.29 o -7 8 1 1.59 0.02 38.83 o -6 8 1 1394.89 1307.29 47.59 o -5 8 1 2058.05 2100.44 54.24 o -4 8 1 189.04 196.43 21.30 o -3 8 1 433.19 399.19 26.20 o -2 8 1 93.68 104.96 16.41 o -1 8 1 0.05 17.66 24.76 o 0 8 1 600.01 716.54 24.26 o 1 8 1 941.48 1066.52 29.00 o 2 8 1 108.74 90.41 13.25 o 3 8 1 2020.40 2107.98 48.12 o 4 8 1 120.98 128.95 20.49 o 5 8 1 1254.13 1353.58 42.56 o 6 8 1 444.30 416.21 26.90 o 7 8 1 257.93 271.03 27.23 o 8 8 1 181.87 203.91 24.21 o 9 8 1 8.39 0.04 36.82 o 10 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