#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2212491.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_2212491_Fobs loop_ _publ_author_name 'Noriko, Kasuga C.' 'Hiroshi, Kato' 'Masafumi, Kurihara' 'Masanori, Yumita' 'Kazuo, Yamaguchi' _publ_section_title ; Dipotassium salt of a double-armed terephthalic acid derivative: dipotassium 2,5-bis(2-{2-[2-(2-{2-[2-(2-hydroxyethoxy)phenoxy]ethoxy}phenoxy)ethoxy]phenoxy}methyl)terephthalate methanol tetrasolvate ; _journal_coeditor_code BT2272 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m924 _journal_page_last m926 _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 107.589 _cell_angle_gamma 90.000 _cell_length_a 10.1990 _cell_length_b 19.8740 _cell_length_c 15.3860 _exptl_crystal_F_000 1316.00 _reflns_d_resolution_high 0.7701 _[local]_cod_data_source_file bt2272Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' _T35K' _shelx_refln_list_code 4 _shelx_f_calc_maximum 107.98 _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 3 0 0 2192.32 2162.79 62.82 o 5 0 0 1810.31 1850.21 66.45 o 6 0 0 458.07 583.52 38.05 o 7 0 0 248.62 252.68 24.23 o 8 0 0 1900.05 1963.98 110.05 o 9 0 0 237.23 256.60 44.83 o 10 0 0 20.68 12.51 10.12 o 11 0 0 38.51 41.98 18.85 o 12 0 0 660.72 627.38 83.85 o 2 1 0 2827.49 2816.66 158.63 o 4 1 0 5045.85 5328.57 293.63 o 5 1 0 1054.55 1050.60 38.05 o 6 1 0 242.70 241.60 14.26 o 7 1 0 1141.20 1189.58 35.53 o 8 1 0 2014.35 2056.92 72.40 o 9 1 0 1621.99 1695.21 77.78 o 10 1 0 527.46 487.91 29.88 o 11 1 0 265.52 233.49 26.06 o 12 1 0 52.65 48.80 13.72 o 2 2 0 699.54 573.75 20.77 o 4 2 0 1069.98 1081.24 33.96 o 5 2 0 1099.92 1133.47 40.38 o 6 2 0 127.02 99.02 8.18 o 7 2 0 321.47 326.58 22.36 o 8 2 0 3597.17 3676.04 118.63 o 9 2 0 1749.21 1620.89 80.17 o 10 2 0 23.34 14.55 9.52 o 11 2 0 161.58 152.57 26.94 o 12 2 0 278.68 294.03 28.77 o 3 3 0 3387.52 3631.61 143.52 o 4 3 0 1659.16 1701.38 50.94 o 6 3 0 12.97 5.23 2.89 o 7 3 0 71.36 80.68 9.33 o 8 3 0 122.85 99.71 15.56 o 9 3 0 325.48 313.03 28.79 o 10 3 0 343.80 336.71 40.27 o 11 3 0 7.20 15.60 6.81 o 12 3 0 43.36 43.17 12.44 o 2 4 0 2422.27 2554.03 69.76 o 3 4 0 575.91 612.48 26.43 o 4 4 0 21.23 21.55 5.23 o 5 4 0 44.72 59.04 9.01 o 6 4 0 117.46 99.41 8.69 o 7 4 0 674.81 735.91 28.21 o 8 4 0 1096.81 1155.67 45.64 o 9 4 0 72.17 52.05 13.17 o 10 4 0 776.91 809.46 53.95 o 11 4 0 69.64 60.43 14.65 o 12 4 0 24.86 32.45 12.51 o 1 5 0 743.36 759.03 28.29 o 2 5 0 124.61 143.19 9.25 o 3 5 0 3623.73 3823.14 107.19 o 4 5 0 782.46 965.83 31.19 o 5 5 0 337.87 348.64 20.05 o 6 5 0 1255.40 1377.66 40.78 o 7 5 0 5.05 6.96 4.84 o 8 5 0 0.92 5.03 5.31 o 9 5 0 532.01 479.53 45.62 o 10 5 0 55.22 44.30 15.32 o 11 5 0 3.88 3.29 10.12 o 12 5 0 192.52 157.06 33.44 o 0 6 0 2812.62 1235.15 108.26 o 2 6 0 270.69 312.76 14.36 o 3 6 0 77.27 72.54 11.16 o 4 6 0 2273.84 2552.99 63.50 o 5 6 0 163.48 200.72 13.31 o 6 6 0 463.78 476.12 27.61 o 7 6 0 269.11 289.74 21.09 o 8 6 0 966.83 912.27 44.68 o 9 6 0 38.80 34.38 11.37 o 10 6 0 508.62 495.52 37.73 o 11 6 0 151.10 135.63 28.41 o 12 6 0 10.65 11.10 6.15 o 1 7 0 786.67 754.49 54.35 o 2 7 0 1739.06 1567.61 48.80 o 3 7 0 1202.29 1237.47 38.95 o 4 7 0 117.93 120.46 10.24 o 5 7 0 2613.16 2966.95 84.56 o 6 7 0 4835.44 5415.89 132.37 o 7 7 0 2423.32 2417.31 80.63 o 8 7 0 626.29 709.12 45.94 o 9 7 0 70.73 88.49 19.93 o 10 7 0 1168.46 1131.21 66.58 o 11 7 0 14.48 23.11 10.94 o 12 7 0 218.87 217.62 42.13 o 0 8 0 1928.94 1838.09 397.49 o 1 8 0 64.12 66.85 11.09 o 3 8 0 172.09 174.28 13.19 o 4 8 0 118.43 130.70 10.15 o 5 8 0 1.04 4.11 3.86 o 6 8 0 308.22 327.17 22.02 o 7 8 0 454.26 461.44 37.92 o 8 8 0 49.20 40.97 11.38 o 9 8 0 98.25 123.93 25.30 o 10 8 0 204.69 192.81 24.98 o 11 8 0 869.81 892.43 57.14 o 12 8 0 7.32 5.28 11.29 o 1 9 0 1911.75 2185.21 56.79 o 2 9 0 779.32 684.77 43.69 o 3 9 0 6633.35 6934.80 291.13 o 4 9 0 832.70 762.73 35.36 o 5 9 0 1497.54 1520.56 42.09 o 6 9 0 1653.84 1754.68 47.88 o 7 9 0 25.04 24.41 8.09 o 8 9 0 487.77 464.51 38.92 o 9 9 0 94.20 100.97 21.56 o 10 9 0 253.29 240.07 29.47 o 11 9 0 258.38 286.59 38.65 o 0 10 0 4408.04 3377.84 565.17 o 1 10 0 598.85 477.35 36.83 o 2 10 0 3383.02 3227.61 133.45 o 3 10 0 6507.84 6711.78 423.48 o 4 10 0 17.31 14.32 4.11 o 5 10 0 21.77 22.00 5.54 o 6 10 0 33.11 29.78 8.27 o 7 10 0 101.54 86.63 14.86 o 8 10 0 993.72 872.17 34.32 o 9 10 0 381.02 358.91 41.35 o 10 10 0 11.23 13.28 5.98 o 11 10 0 11.45 7.70 6.82 o 1 11 0 1441.94 1021.49 101.26 o 2 11 0 1283.63 1084.06 103.62 o 3 11 0 823.94 673.51 29.86 o 4 11 0 266.05 256.23 16.37 o 5 11 0 113.29 106.51 10.38 o 6 11 0 2267.26 2293.03 76.66 o 7 11 0 995.69 1052.32 46.06 o 8 11 0 1118.71 1106.23 38.98 o 9 11 0 61.01 51.21 14.10 o 10 11 0 78.30 68.60 16.85 o 11 11 0 4.55 2.25 7.14 o 0 12 0 891.43 878.95 111.04 o 1 12 0 56.49 39.59 6.24 o 2 12 0 802.79 796.13 57.41 o 3 12 0 0.62 1.48 3.18 o 4 12 0 255.64 222.73 17.16 o 5 12 0 20.75 23.75 7.12 o 6 12 0 169.79 184.95 25.48 o 7 12 0 1.28 1.27 6.29 o 8 12 0 4.23 8.58 6.43 o 9 12 0 0.76 5.35 6.11 o 10 12 0 148.30 157.23 31.34 o 11 12 0 115.41 113.13 41.38 o 1 13 0 401.56 384.74 28.43 o 2 13 0 445.08 371.36 45.40 o 3 13 0 5.52 7.18 3.77 o 4 13 0 1061.81 1121.81 42.52 o 5 13 0 4945.63 5547.10 135.59 o 6 13 0 439.66 502.15 34.93 o 7 13 0 151.46 157.59 22.80 o 8 13 0 180.58 154.52 27.83 o 9 13 0 767.69 832.78 54.89 o 10 13 0 166.12 154.27 24.31 o 0 14 0 229.68 212.97 22.64 o 1 14 0 891.08 915.25 71.94 o 2 14 0 169.54 158.44 14.24 o 3 14 0 2925.92 3392.05 97.21 o 4 14 0 291.46 278.06 29.77 o 5 14 0 964.70 1002.88 47.70 o 6 14 0 138.49 142.11 20.94 o 7 14 0 434.00 393.10 26.00 o 8 14 0 72.50 68.20 17.42 o 9 14 0 278.54 256.40 26.81 o 10 14 0 14.69 24.68 10.59 o 1 15 0 323.63 255.94 21.39 o 2 15 0 535.10 465.02 51.40 o 3 15 0 0.28 3.41 3.62 o 4 15 0 11423.03 8693.30 2860.59 o 5 15 0 34.77 23.76 9.04 o 6 15 0 1.80 2.80 5.37 o 7 15 0 11.86 13.88 5.72 o 8 15 0 635.21 692.38 45.92 o 9 15 0 1.68 3.45 8.60 o 10 15 0 9.62 12.80 6.82 o 0 16 0 1529.12 1726.24 103.64 o 1 16 0 545.82 527.25 46.68 o 2 16 0 0.61 0.15 5.23 o 3 16 0 450.95 492.71 40.82 o 4 16 0 3415.41 3437.57 233.99 o 5 16 0 551.49 589.50 38.48 o 6 16 0 0.24 0.42 6.03 o 7 16 0 16.86 12.28 7.65 o 8 16 0 136.83 134.85 27.38 o 9 16 0 443.94 476.10 36.18 o 1 17 0 49.67 50.07 11.36 o 2 17 0 110.49 130.24 19.27 o 3 17 0 192.21 169.07 23.48 o 4 17 0 926.84 902.01 67.01 o 5 17 0 18.64 13.99 5.51 o 6 17 0 580.70 615.24 38.61 o 7 17 0 1178.87 1251.06 73.09 o 8 17 0 1170.89 1184.19 83.14 o 9 17 0 4.18 6.65 10.08 o 0 18 0 3230.41 3229.76 336.93 o 1 18 0 3494.97 3998.28 187.27 o 2 18 0 720.53 802.38 55.53 o 3 18 0 251.64 251.08 24.62 o 4 18 0 210.12 215.90 25.35 o 5 18 0 955.58 960.48 81.32 o 6 18 0 7.69 10.23 7.79 o 7 18 0 47.00 39.11 11.81 o 8 18 0 9.34 6.83 6.48 o 9 18 0 73.69 71.04 42.38 o 1 19 0 544.00 480.30 51.67 o 2 19 0 134.49 104.74 19.66 o 3 19 0 101.97 97.93 20.94 o 4 19 0 28.52 19.57 6.94 o 5 19 0 136.60 128.28 18.41 o 6 19 0 49.12 42.49 11.39 o 7 19 0 148.46 142.92 28.18 o 8 19 0 16.32 10.63 7.46 o 0 20 0 58.86 57.39 17.74 o 1 20 0 152.95 153.21 18.37 o 2 20 0 1.47 1.88 3.79 o 3 20 0 552.43 519.30 42.24 o 4 20 0 37.99 27.02 7.56 o 5 20 0 299.92 287.36 32.31 o 6 20 0 0.05 2.86 5.70 o 7 20 0 28.14 30.40 13.60 o 1 21 0 72.61 56.53 16.48 o 2 21 0 21.91 13.16 5.95 o 3 21 0 52.47 51.86 12.91 o 4 21 0 3.24 3.75 5.28 o 5 21 0 24.16 20.22 6.87 o 6 21 0 12.58 13.47 10.08 o 7 21 0 47.60 46.55 16.54 o 0 22 0 27.83 38.01 17.21 o 1 22 0 5.71 8.27 7.94 o 2 22 0 8.75 10.61 7.53 o 3 22 0 81.81 85.66 21.30 o 4 22 0 19.95 7.82 5.86 o 5 22 0 194.90 165.54 32.80 o 6 22 0 152.56 155.51 30.35 o 1 23 0 0.14 2.16 6.09 o 2 23 0 34.84 50.72 14.33 o 3 23 0 201.26 244.36 28.18 o 4 23 0 80.09 94.28 24.30 o 5 23 0 122.61 123.03 28.38 o 0 24 0 434.35 526.83 54.64 o 1 24 0 350.39 460.24 35.52 o 2 24 0 117.24 136.17 22.27 o 3 24 0 44.50 36.92 14.16 o 4 24 0 42.76 40.55 14.02 o 1 25 0 17.70 26.86 8.58 o 2 25 0 73.90 109.57 28.79 o 3 25 0 6.41 4.60 4.83 o -12 1 1 96.63 73.81 19.69 o -11 1 1 15.26 20.01 8.95 o -10 1 1 323.69 322.78 38.98 o -9 1 1 206.79 178.63 25.38 o -8 1 1 224.54 239.69 23.77 o -7 1 1 288.48 249.13 15.43 o -6 1 1 283.51 261.66 15.33 o -5 1 1 2851.79 3278.49 67.51 o -4 1 1 193.22 184.69 9.94 o -3 1 1 241.28 201.85 10.29 o -2 1 1 0.76 19.90 7.84 o 1 1 1 217.98 200.83 7.86 o 3 1 1 5030.55 5228.26 286.45 o 4 1 1 210.86 190.76 9.93 o 5 1 1 38.17 21.27 5.20 o 6 1 1 83.33 97.75 8.32 o 7 1 1 163.91 165.30 14.52 o 8 1 1 3555.50 3683.05 134.72 o 9 1 1 200.34 209.86 24.84 o 10 1 1 126.15 123.69 24.28 o 11 1 1 1.84 10.44 8.32 o 12 1 1 67.88 51.78 15.16 o -12 2 1 6.38 5.62 6.18 o -11 2 1 36.07 46.38 13.66 o -10 2 1 1231.29 1108.94 48.19 o -9 2 1 1811.31 1747.48 79.76 o -8 2 1 3267.56 3220.76 117.73 o -7 2 1 800.99 852.12 27.63 o -6 2 1 417.44 451.86 22.03 o -5 2 1 45.68 24.17 6.99 o -2 2 1 562.40 676.47 28.01 o 1 2 1 1565.04 1402.52 66.56 o 2 2 1 68.70 52.63 8.95 o 3 2 1 3619.98 4022.86 128.60 o 4 2 1 73.20 84.33 12.96 o 5 2 1 753.73 870.44 33.14 o 6 2 1 1946.59 1925.31 57.32 o 7 2 1 70.69 69.55 8.95 o 8 2 1 949.49 988.77 47.95 o 9 2 1 77.29 60.72 14.39 o 10 2 1 0.73 3.33 5.74 o 11 2 1 449.08 422.73 40.70 o 12 2 1 87.92 80.84 15.54 o -12 3 1 39.16 33.47 12.76 o -11 3 1 597.87 565.04 41.09 o -10 3 1 43.91 55.25 15.42 o -9 3 1 2184.13 2175.65 96.28 o -8 3 1 235.25 255.69 24.25 o -7 3 1 133.48 89.18 10.18 o -6 3 1 40.34 74.17 7.68 o -5 3 1 1009.12 1084.24 41.56 o -4 3 1 95.05 90.37 12.31 o -3 3 1 2412.44 2653.20 57.24 o -2 3 1 302.79 374.00 14.72 o 0 3 1 26.78 39.43 6.00 o 3 3 1 2244.93 2235.87 45.89 o 4 3 1 62.33 126.50 9.62 o 5 3 1 606.92 666.03 29.71 o 6 3 1 1947.42 2101.94 62.16 o 7 3 1 416.29 410.13 19.45 o 8 3 1 1358.76 1296.36 59.02 o 9 3 1 20.29 12.17 7.24 o 10 3 1 611.21 614.19 44.23 o 11 3 1 22.33 30.07 9.93 o 12 3 1 2.96 6.88 7.79 o -12 4 1 11.25 11.66 7.42 o -11 4 1 57.93 54.03 13.17 o -10 4 1 125.71 120.76 25.67 o -9 4 1 69.99 78.76 16.73 o -8 4 1 4.86 8.11 5.85 o -7 4 1 318.97 306.13 20.79 o -6 4 1 1127.65 1265.63 40.06 o -5 4 1 444.85 501.03 23.02 o -4 4 1 855.86 976.63 31.32 o -3 4 1 2266.12 2215.71 45.74 o 0 4 1 693.92 562.63 68.97 o 2 4 1 796.82 828.54 26.48 o 3 4 1 292.48 348.53 14.67 o 4 4 1 18.33 26.60 6.57 o 5 4 1 2511.52 2950.30 72.71 o 6 4 1 460.22 448.54 25.99 o 7 4 1 714.58 745.46 41.45 o 8 4 1 143.98 172.27 24.32 o 9 4 1 191.17 213.57 28.88 o 10 4 1 964.63 948.72 58.07 o 11 4 1 325.37 291.79 27.29 o 12 4 1 378.89 330.94 45.25 o -12 5 1 684.44 727.26 67.56 o -11 5 1 1084.17 1050.53 66.19 o -10 5 1 118.02 117.69 24.71 o -9 5 1 157.66 160.74 21.22 o -8 5 1 94.37 101.19 15.93 o -7 5 1 47.22 56.16 7.56 o -6 5 1 3891.33 4445.40 124.53 o -5 5 1 205.12 158.06 10.79 o -4 5 1 1888.00 2207.16 47.41 o -3 5 1 716.51 864.01 28.79 o -1 5 1 805.35 752.78 36.40 o 0 5 1 5.64 4.93 2.80 o 3 5 1 4237.07 4218.22 122.60 o 4 5 1 1520.88 1832.73 52.19 o 5 5 1 7468.50 8903.06 513.71 o 6 5 1 1586.82 1542.50 42.99 o 7 5 1 933.41 989.11 30.54 o 8 5 1 73.46 67.46 13.40 o 9 5 1 1027.86 1035.63 42.84 o 10 5 1 30.83 32.04 12.72 o 11 5 1 71.85 60.84 16.64 o 12 5 1 6.76 3.51 6.06 o -12 6 1 473.51 461.91 47.53 o -11 6 1 27.62 29.40 15.01 o -10 6 1 4.31 4.24 5.64 o -9 6 1 131.24 119.80 18.31 o -8 6 1 598.72 593.98 51.04 o -7 6 1 347.66 331.17 22.01 o -6 6 1 2722.37 3037.77 77.33 o -5 6 1 1965.57 2176.45 55.50 o -4 6 1 208.71 349.79 16.57 o -3 6 1 899.44 859.67 27.92 o -2 6 1 27.50 33.11 5.93 o -1 6 1 4140.30 2575.67 252.63 o 0 6 1 149.65 178.36 16.92 o 2 6 1 553.20 549.54 19.84 o 3 6 1 565.55 691.75 34.62 o 4 6 1 1223.69 1531.08 56.11 o 5 6 1 166.53 185.96 14.08 o 6 6 1 613.50 635.14 35.03 o 7 6 1 4.66 4.36 4.36 o 8 6 1 101.00 105.83 21.71 o 9 6 1 1157.30 1098.32 44.73 o 10 6 1 311.13 318.68 25.87 o 11 6 1 366.28 375.92 29.37 o 12 6 1 65.74 61.85 17.17 o -12 7 1 9.93 4.95 7.37 o -11 7 1 103.37 99.49 23.29 o -10 7 1 46.14 41.61 13.29 o -9 7 1 39.00 34.90 11.36 o -8 7 1 180.05 167.31 23.67 o -7 7 1 519.07 492.72 34.36 o -6 7 1 428.26 426.84 26.35 o -5 7 1 40.45 36.78 6.12 o -4 7 1 4851.23 5530.19 140.32 o -3 7 1 311.06 329.84 16.17 o -2 7 1 2913.22 3094.15 107.81 o -1 7 1 304.54 290.71 25.09 o 0 7 1 1623.61 1038.50 131.51 o 1 7 1 343.22 337.46 25.44 o 3 7 1 2101.81 2274.18 52.59 o 4 7 1 198.01 266.99 14.94 o 5 7 1 1089.09 1134.13 35.97 o 6 7 1 139.34 135.09 13.07 o 7 7 1 39.90 44.43 9.01 o 8 7 1 1.79 4.91 4.55 o 9 7 1 923.12 907.47 41.82 o 10 7 1 27.79 29.84 11.83 o 11 7 1 244.15 221.01 31.56 o -12 8 1 97.27 73.90 30.50 o -11 8 1 45.45 30.09 11.59 o -10 8 1 29.64 17.99 10.48 o -9 8 1 261.74 243.87 31.90 o -8 8 1 456.10 439.82 32.64 o -7 8 1 43.26 44.61 10.55 o -6 8 1 187.31 212.10 15.35 o -5 8 1 947.34 980.45 32.08 o -4 8 1 76.44 54.46 8.46 o -3 8 1 0.41 7.87 6.61 o -2 8 1 34.70 15.89 5.07 o 0 8 1 35.73 27.07 8.13 o 1 8 1 722.69 712.72 53.92 o 2 8 1 3567.05 3484.58 123.75 o 3 8 1 229.33 273.72 16.49 o 4 8 1 376.85 431.65 20.30 o 5 8 1 13.12 17.57 5.27 o 6 8 1 99.53 97.48 9.83 o 7 8 1 1123.14 1164.74 44.85 o 8 8 1 0.07 3.50 4.38 o 9 8 1 28.98 23.98 10.10 o 10 8 1 22.48 21.19 10.74 o 11 8 1 1.97 5.17 8.84 o -12 9 1 21.44 16.11 13.27 o -11 9 1 131.86 134.81 24.34 o -10 9 1 0.03 5.43 6.42 o -9 9 1 0.57 4.88 6.24 o -8 9 1 54.34 43.80 11.52 o -7 9 1 961.98 1052.75 41.61 o -6 9 1 165.31 173.89 13.76 o -5 9 1 272.30 280.78 16.84 o -4 9 1 1084.90 1231.16 43.53 o -3 9 1 1412.80 1528.06 52.90 o -2 9 1 3084.89 2977.03 125.94 o -1 9 1 2639.16 2555.72 117.62 o 0 9 1 2205.37 2189.93 239.66 o 1 9 1 943.63 858.19 74.15 o 2 9 1 35.61 34.41 11.24 o 3 9 1 1752.20 1937.19 53.46 o 4 9 1 18.95 13.72 3.99 o 5 9 1 0.04 3.75 4.13 o 6 9 1 52.84 70.02 9.32 o 7 9 1 28.44 35.91 9.48 o 8 9 1 251.97 203.46 21.32 o 9 9 1 33.07 29.60 9.61 o 10 9 1 86.65 72.46 21.88 o 11 9 1 195.45 181.27 24.61 o -11 10 1 217.12 163.23 25.06 o -10 10 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