#------------------------------------------------------------------------------ #$Date: 2016-04-02 21:51:04 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180806 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/37/2013723.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_2013723_Fobs loop_ _publ_author_name 'Dale, Sophie H.' 'Elsegood, Mark R. J.' _publ_section_title ; {[Ca~5~(C~8~H~4~O~4~)~5~(H~2~O)~9~]·8H~2~O}~n~: the first crystallographically characterized non-transition metal salt of isophthalic acid ; _journal_issue 12 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m540 _journal_page_last m542 _journal_volume 59 _journal_year 2003 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 112.134 _cell_angle_gamma 90.000 _cell_length_a 15.6289 _cell_length_b 21.2640 _cell_length_c 17.1852 _exptl_crystal_F_000 2764.00 _reflns_d_resolution_high 0.7339 _cod_data_source_file tr1070Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' shd20 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 408.54 _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, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 2350.77 2053.97 35.11 o 4 0 0 125.12 259.34 26.63 o 6 0 0 3830.19 3132.32 74.50 o 8 0 0 6587.63 6673.62 123.67 o 10 0 0 1233.22 1077.71 67.31 o 12 0 0 14434.76 13856.74 287.61 o 14 0 0 14.47 -50.83 56.62 o 16 0 0 17250.17 17504.49 385.15 o 18 0 0 44.70 -39.52 123.52 o 1 1 0 5722.50 4966.53 159.41 o 3 1 0 2472.24 2748.63 40.96 o 5 1 0 298.24 329.47 24.86 o 7 1 0 11294.61 12081.65 112.46 o 9 1 0 47.82 66.59 26.49 o 11 1 0 18493.20 18045.14 174.17 o 13 1 0 191.53 111.95 47.87 o 15 1 0 6649.54 6771.06 164.49 o 17 1 0 3369.62 3749.28 281.79 o 19 1 0 2.06 0.08 98.35 o 0 2 0 1416.65 1996.96 28.98 o 2 2 0 2098.71 2050.17 26.19 o 4 2 0 1053.11 930.20 27.52 o 6 2 0 91310.64 96793.20 431.05 o 8 2 0 10877.35 10324.35 109.89 o 10 2 0 10092.56 10713.34 125.61 o 12 2 0 1.11 24.99 33.10 o 14 2 0 2134.39 2116.89 94.27 o 16 2 0 4.80 -33.86 50.29 o 18 2 0 4384.35 4476.80 222.18 o 1 3 0 13779.73 14655.70 84.80 o 3 3 0 7726.91 7482.89 62.77 o 5 3 0 8333.18 8772.98 81.91 o 7 3 0 225.14 89.90 19.99 o 9 3 0 1517.24 1285.01 45.76 o 11 3 0 100.33 22.28 38.00 o 13 3 0 21339.76 22030.93 322.91 o 15 3 0 2618.59 2671.01 107.99 o 17 3 0 39.50 -37.53 79.90 o 19 3 0 2061.28 1974.63 275.38 o 0 4 0 9395.73 9218.62 92.15 o 2 4 0 41168.22 43084.93 238.70 o 4 4 0 28251.80 27958.90 159.32 o 6 4 0 15096.17 15944.15 124.68 o 8 4 0 5872.85 5806.68 131.37 o 10 4 0 677.54 703.89 50.66 o 12 4 0 5760.79 5540.04 131.59 o 14 4 0 3902.92 3697.48 118.89 o 16 4 0 49.38 104.60 65.37 o 18 4 0 246.72 196.76 127.66 o 1 5 0 50390.43 53731.37 245.75 o 3 5 0 1322.46 1295.18 30.86 o 5 5 0 694.70 674.78 27.96 o 7 5 0 6250.84 5941.83 77.86 o 9 5 0 149.94 161.66 32.54 o 11 5 0 5249.19 5251.33 109.79 o 13 5 0 217.31 114.49 39.55 o 15 5 0 818.69 826.02 100.01 o 17 5 0 992.58 1273.55 219.41 o 0 6 0 71931.85 70046.68 753.61 o 2 6 0 58379.22 61710.36 266.03 o 4 6 0 4905.44 4348.95 56.55 o 6 6 0 809.75 1116.11 35.91 o 8 6 0 21261.13 22202.39 170.99 o 10 6 0 3874.71 3959.52 92.71 o 12 6 0 860.89 863.34 62.78 o 14 6 0 152.27 81.56 40.51 o 16 6 0 357.85 320.86 152.48 o 18 6 0 62.39 84.41 131.17 o 1 7 0 12821.10 12379.72 95.91 o 3 7 0 8071.65 8444.81 87.75 o 5 7 0 5893.05 6639.15 76.74 o 7 7 0 31597.44 31328.92 205.40 o 9 7 0 210.79 98.61 31.30 o 11 7 0 1302.97 1141.39 82.46 o 13 7 0 11149.80 10775.50 173.65 o 15 7 0 341.12 349.64 105.87 o 17 7 0 945.33 937.76 138.42 o 0 8 0 104567.72 103488.12 630.65 o 2 8 0 23329.75 22616.74 147.62 o 4 8 0 5224.72 5090.30 63.00 o 6 8 0 2759.89 2637.18 53.33 o 8 8 0 158.14 108.77 31.05 o 10 8 0 12542.70 12548.80 211.60 o 12 8 0 4458.64 4220.22 124.51 o 14 8 0 197.31 142.33 53.25 o 16 8 0 2509.48 2822.32 183.54 o 1 9 0 36713.50 36124.93 206.89 o 3 9 0 17859.62 17839.28 133.82 o 5 9 0 323.75 352.02 33.71 o 7 9 0 1844.97 1781.11 49.13 o 9 9 0 732.36 698.83 92.27 o 11 9 0 7356.47 7170.95 139.68 o 13 9 0 5391.92 5323.84 163.53 o 15 9 0 1734.15 1902.12 114.62 o 17 9 0 2923.51 3185.01 198.42 o 0 10 0 131422.38 140382.05 840.89 o 2 10 0 25841.52 25182.51 169.57 o 4 10 0 36586.75 37704.25 227.07 o 6 10 0 19354.35 20224.63 161.03 o 8 10 0 7082.23 7160.34 142.23 o 10 10 0 308.48 272.89 50.46 o 12 10 0 19294.06 18916.33 269.53 o 14 10 0 3179.96 3041.21 120.19 o 16 10 0 83.75 29.25 86.39 o 1 11 0 10889.59 11677.21 111.59 o 3 11 0 10182.90 10909.99 108.28 o 5 11 0 24.71 41.06 20.28 o 7 11 0 1.89 4.91 35.00 o 9 11 0 25.77 19.82 38.68 o 11 11 0 3918.88 3735.79 121.07 o 13 11 0 1471.96 1387.53 114.73 o 15 11 0 3597.87 3614.65 141.52 o 17 11 0 1162.09 1066.76 215.79 o 0 12 0 1559.08 1465.06 62.79 o 2 12 0 14199.89 14409.45 130.42 o 4 12 0 5871.43 5982.69 116.05 o 6 12 0 6742.20 6951.05 121.15 o 8 12 0 940.83 931.47 69.94 o 10 12 0 7295.51 7136.37 160.55 o 12 12 0 1584.49 1857.33 149.91 o 14 12 0 6570.72 7081.53 183.65 o 16 12 0 846.22 1086.28 119.96 o 1 13 0 11132.33 12300.95 124.20 o 3 13 0 2647.66 2738.84 158.35 o 5 13 0 2988.61 3166.91 81.15 o 7 13 0 8438.57 8577.04 162.80 o 9 13 0 5149.76 5115.70 136.76 o 11 13 0 970.73 987.49 83.21 o 13 13 0 5536.12 5534.93 161.55 o 15 13 0 1176.80 1603.39 136.93 o 17 13 0 1359.79 2067.11 280.35 o 0 14 0 4881.70 5028.21 114.97 o 2 14 0 1516.36 1603.68 59.48 o 4 14 0 19102.43 18140.43 193.10 o 6 14 0 2774.60 2581.14 94.44 o 8 14 0 55317.78 55629.40 479.39 o 10 14 0 1531.21 1806.31 101.06 o 12 14 0 693.75 546.44 83.08 o 14 14 0 3201.39 3375.01 135.96 o 16 14 0 813.64 1040.88 155.80 o 1 15 0 5083.56 5169.45 100.42 o 3 15 0 5362.46 5554.03 130.44 o 5 15 0 10.61 -1.03 35.12 o 7 15 0 54.70 24.67 40.79 o 9 15 0 2019.56 1949.63 94.35 o 11 15 0 2552.77 2454.60 123.94 o 13 15 0 515.13 462.16 74.02 o 15 15 0 248.73 188.65 88.04 o 0 16 0 240.13 234.13 152.28 o 2 16 0 535.18 641.87 51.42 o 4 16 0 12080.30 11775.83 163.90 o 6 16 0 3483.81 3244.74 108.41 o 8 16 0 359.50 259.98 58.09 o 10 16 0 106.38 24.49 50.34 o 12 16 0 439.82 398.08 73.55 o 14 16 0 1.25 27.76 76.35 o 1 17 0 1221.22 1376.87 99.35 o 3 17 0 8556.23 8602.04 145.24 o 5 17 0 8879.46 9143.51 195.87 o 7 17 0 11.23 -6.18 43.21 o 9 17 0 11.42 10.55 49.64 o 11 17 0 158.45 92.74 59.20 o 13 17 0 1914.50 2073.05 126.53 o 15 17 0 11.35 -14.28 158.69 o 0 18 0 1824.08 1382.04 277.45 o 2 18 0 247.61 67.76 42.58 o 4 18 0 11.54 2.46 47.24 o 6 18 0 3166.46 3066.17 111.79 o 8 18 0 36.18 -23.15 44.36 o 10 18 0 3806.20 3672.28 135.42 o 12 18 0 1190.04 1231.68 111.06 o 14 18 0 80.58 14.68 82.60 o 1 19 0 2405.95 2282.05 96.02 o 3 19 0 197.46 104.20 45.84 o 5 19 0 1569.21 1498.31 112.66 o 7 19 0 2203.46 2188.88 101.02 o 9 19 0 3858.34 3543.59 133.14 o 11 19 0 83.20 52.03 63.69 o 13 19 0 509.71 631.65 106.93 o 0 20 0 15046.79 13997.64 321.03 o 2 20 0 3190.05 3303.39 114.78 o 4 20 0 2598.49 2650.91 127.19 o 6 20 0 2454.82 2220.93 121.56 o 8 20 0 16514.19 15370.94 305.17 o 10 20 0 113.59 82.11 61.06 o 12 20 0 3986.78 4185.37 159.78 o 1 21 0 2973.38 2920.24 112.83 o 3 21 0 11193.28 11246.76 251.20 o 5 21 0 412.14 283.65 72.73 o 7 21 0 8.05 1.17 65.33 o 9 21 0 49.20 24.63 66.29 o 11 21 0 3971.56 4186.26 158.08 o 0 22 0 383.99 158.71 78.96 o 2 22 0 980.56 772.95 94.58 o 4 22 0 1523.61 1580.39 141.15 o 6 22 0 1695.19 1817.59 199.94 o 8 22 0 2439.00 2457.81 140.65 o 10 22 0 2674.41 2608.83 153.50 o 12 22 0 60.83 288.21 152.28 o 1 23 0 3372.10 3226.19 124.06 o 3 23 0 14.34 31.18 61.28 o 5 23 0 916.74 820.19 114.56 o 7 23 0 2416.29 2501.06 149.66 o 9 23 0 1029.35 883.59 116.11 o 11 23 0 183.18 90.00 141.72 o 0 24 0 189.73 127.53 84.10 o 2 24 0 5354.16 5346.57 190.89 o 4 24 0 3633.61 3263.18 194.72 o 6 24 0 118.43 91.22 73.40 o 8 24 0 4826.57 4862.08 199.00 o 10 24 0 3317.96 3025.67 288.83 o 1 25 0 1246.88 1217.55 117.72 o 3 25 0 1742.59 1886.57 178.31 o 5 25 0 61.24 51.77 76.36 o 7 25 0 3035.61 3376.17 179.65 o 9 25 0 3149.92 3446.71 303.52 o 0 26 0 4392.99 4652.09 331.04 o 2 26 0 191.55 135.48 71.96 o 4 26 0 218.68 41.56 78.11 o 6 26 0 7761.36 8098.28 642.11 o 1 27 0 21.98 -35.85 89.04 o 3 27 0 1817.05 1875.65 182.25 o 5 27 0 1672.10 1579.62 381.21 o -19 1 1 160.94 91.66 98.02 o -17 1 1 41.84 115.97 57.21 o -15 1 1 402.53 389.84 92.89 o -13 1 1 9248.71 9191.95 171.63 o -11 1 1 6408.11 6520.23 100.73 o -9 1 1 2152.90 2176.69 61.48 o -7 1 1 249.40 278.27 35.84 o -5 1 1 8758.71 9414.88 81.33 o -3 1 1 432.00 596.31 20.43 o -1 1 1 19123.12 17416.58 186.88 o 1 1 1 1042.85 1076.72 16.56 o 3 1 1 1195.18 1236.76 36.03 o 5 1 1 84368.94 86634.05 385.60 o 7 1 1 15650.96 16494.31 137.81 o 9 1 1 4596.15 4793.30 81.73 o 11 1 1 11.33 -7.25 26.39 o 13 1 1 1660.85 1599.97 83.23 o 15 1 1 193.98 151.93 59.84 o 17 1 1 80.08 25.80 83.39 o 19 1 1 1398.70 802.97 205.45 o -18 2 1 139.10 160.61 80.12 o -16 2 1 248.22 297.01 63.81 o -14 2 1 1406.95 1475.38 128.00 o -12 2 1 6897.05 7090.06 116.16 o -10 2 1 2149.61 2126.73 57.42 o -8 2 1 321.45 134.29 23.71 o -6 2 1 45465.05 46956.77 244.23 o -4 2 1 210.60 186.90 16.12 o -2 2 1 3631.89 3522.14 38.67 o 0 2 1 161398.70 167212.55 1031.86 o 2 2 1 13472.79 12916.13 81.68 o 4 2 1 35078.12 36493.46 192.63 o 6 2 1 118727.06 126929.93 543.82 o 8 2 1 29829.01 31604.98 214.61 o 10 2 1 20930.31 20667.65 183.58 o 12 2 1 13466.11 13763.80 191.37 o 14 2 1 2499.74 2563.81 103.33 o 16 2 1 344.03 233.26 134.59 o 18 2 1 2358.97 2725.00 183.95 o -19 3 1 293.11 175.24 156.41 o -17 3 1 4665.41 4679.50 150.80 o -15 3 1 314.82 268.44 56.47 o -13 3 1 9.76 -8.87 34.71 o -11 3 1 459.96 359.07 41.97 o -9 3 1 1407.53 1446.09 53.99 o -7 3 1 1824.73 2036.42 45.18 o -5 3 1 37962.39 40054.00 209.83 o -3 3 1 3154.66 3392.19 46.33 o -1 3 1 441.85 431.00 17.21 o 1 3 1 22867.63 24001.75 186.81 o 3 3 1 603.88 810.92 23.69 o 5 3 1 23772.05 25875.44 163.04 o 7 3 1 3624.96 4300.55 68.72 o 9 3 1 135.67 77.50 24.99 o 11 3 1 4643.33 4155.18 97.52 o 13 3 1 7351.58 7340.41 139.02 o 15 3 1 357.98 274.64 70.48 o 17 3 1 627.95 310.81 102.37 o -18 4 1 8291.02 8360.12 298.42 o -16 4 1 1898.40 2078.86 103.23 o -14 4 1 175.30 144.63 49.55 o -12 4 1 15905.67 16327.13 202.04 o -10 4 1 3701.62 4053.73 90.57 o -8 4 1 29761.07 30596.83 201.48 o -6 4 1 86181.33 89348.99 406.07 o -4 4 1 10555.88 10064.27 79.46 o -2 4 1 63801.29 68733.99 374.62 o 0 4 1 18.43 1.00 9.05 o 2 4 1 10914.83 12779.57 89.38 o 4 4 1 1193.49 932.36 30.33 o 6 4 1 26606.93 28346.03 184.20 o 8 4 1 63814.15 67741.23 360.16 o 10 4 1 4.14 -8.49 24.55 o 12 4 1 2167.03 1899.17 74.58 o 14 4 1 92.01 74.78 46.74 o 16 4 1 124.76 86.01 82.00 o 18 4 1 3340.26 3739.26 307.66 o -17 5 1 1258.72 1373.24 125.05 o -15 5 1 3361.59 3440.24 120.51 o -13 5 1 3793.18 3893.89 103.04 o -11 5 1 3988.71 3687.90 91.78 o -9 5 1 75.70 44.84 21.67 o -7 5 1 54963.09 55017.23 290.08 o -5 5 1 6216.50 6069.01 59.99 o -3 5 1 165.75 293.74 17.73 o -1 5 1 3864.12 3988.82 43.97 o 1 5 1 65800.59 69019.92 302.79 o 3 5 1 13423.19 15189.58 109.08 o 5 5 1 40850.01 44082.34 239.83 o 7 5 1 2295.46 2238.29 52.42 o 9 5 1 8049.97 7935.33 105.52 o 11 5 1 4625.42 4317.68 110.58 o 13 5 1 16163.95 15153.48 203.86 o 15 5 1 180.90 75.30 61.94 o 17 5 1 4349.89 4483.47 320.69 o -18 6 1 1855.85 2230.13 309.10 o -16 6 1 102.22 69.37 66.52 o -14 6 1 1686.46 1465.79 131.39 o -12 6 1 16430.45 16280.44 200.11 o -10 6 1 137.21 94.26 29.82 o -8 6 1 1691.49 1486.41 55.42 o -6 6 1 9216.29 9236.05 101.36 o -4 6 1 8267.40 7721.13 75.95 o -2 6 1 1525.67 1258.90 27.52 o 0 6 1 25041.75 25734.67 146.21 o 2 6 1 102523.60 106710.88 703.98 o 4 6 1 3714.26 3761.80 56.31 o 6 6 1 14527.85 15093.78 129.31 o 8 6 1 1964.00 1982.48 53.27 o 10 6 1 139.51 199.19 38.36 o 12 6 1 1015.90 1014.65 111.95 o 14 6 1 1937.69 2168.12 88.64 o 16 6 1 580.82 231.73 124.76 o -17 7 1 4032.58 4081.45 171.70 o -15 7 1 251.41 164.30 66.36 o -13 7 1 2116.89 1992.69 94.00 o -11 7 1 157.30 82.75 35.03 o -9 7 1 160.48 98.65 31.38 o -7 7 1 96.76 17.67 16.90 o -5 7 1 98552.31 106879.77 754.96 o -3 7 1 4283.90 5125.90 57.05 o -1 7 1 11313.04 10703.10 126.30 o 1 7 1 3786.11 3385.83 50.03 o 3 7 1 11162.01 11879.00 177.61 o 5 7 1 45080.74 45981.29 333.42 o 7 7 1 9948.59 10257.61 111.37 o 9 7 1 3547.77 3744.02 109.76 o 11 7 1 4630.88 4842.19 109.11 o 13 7 1 2549.54 2287.49 98.57 o 15 7 1 39.43 22.93 61.96 o 17 7 1 438.33 659.38 187.45 o -18 8 1 2403.31 2580.79 189.29 o -16 8 1 1979.00 2106.84 127.32 o -14 8 1 332.59 185.45 57.68 o -12 8 1 3699.17 3601.33 115.57 o -10 8 1 0.50 -10.05 30.05 o -8 8 1 846.38 824.22 48.34 o -6 8 1 28442.26 28104.09 208.66 o -4 8 1 1910.34 2063.31 40.45 o -2 8 1 63784.16 64521.75 353.98 o 0 8 1 1827.53 1971.51 41.04 o 2 8 1 335.07 408.72 25.92 o 4 8 1 1325.71 1397.73 39.69 o 6 8 1 73597.38 74811.05 409.72 o 8 8 1 10.29 3.76 22.94 o 10 8 1 53799.64 53734.50 386.69 o 12 8 1 3542.14 3596.49 116.72 o 14 8 1 2716.85 2527.17 110.50 o 16 8 1 45.01 102.76 92.53 o -17 9 1 281.53 237.36 108.01 o -15 9 1 1866.87 2026.75 109.74 o -13 9 1 109.20 50.28 46.25 o -11 9 1 20136.82 20865.71 268.69 o -9 9 1 14.57 5.57 34.93 o -7 9 1 12481.78 12955.52 118.22 o -5 9 1 16.53 -9.31 16.04 o -3 9 1 2168.27 2968.78 48.31 o -1 9 1 6027.98 6658.78 74.43 o 1 9 1 32845.88 32749.03 195.73 o 3 9 1 5215.60 5268.95 71.74 o 5 9 1 12627.48 14352.86 129.76 o 7 9 1 3252.87 3368.40 67.24 o 9 9 1 2447.10 2328.39 78.20 o 11 9 1 1077.15 882.72 160.36 o 13 9 1 158.55 161.56 54.41 o 15 9 1 2227.19 2279.41 141.90 o 17 9 1 64.59 166.35 150.41 o -18 10 1 196.70 576.62 182.28 o -16 10 1 1056.93 1024.33 165.52 o -14 10 1 1181.36 1198.28 141.70 o -12 10 1 1678.85 1695.77 98.12 o -10 10 1 134.48 70.97 42.31 o -8 10 1 57.29 28.39 34.63 o -6 10 1 1364.86 1346.35 41.03 o -4 10 1 6541.21 6593.08 76.10 o -2 10 1 1894.23 2274.25 52.03 o 0 10 1 26871.29 27667.24 231.35 o 2 10 1 41066.77 42705.41 244.37 o 4 10 1 55251.02 59301.84 317.54 o 6 10 1 187.39 91.19 24.27 o 8 10 1 2991.10 2932.23 80.33 o 10 10 1 1091.08 905.21 85.83 o 12 10 1 573.26 591.75 106.89 o 14 10 1 199.15 231.12 75.22 o 16 10 1 468.73 555.53 119.05 o -17 11 1 27.91 133.12 107.12 o -15 11 1 3055.68 3156.80 129.25 o -13 11 1 336.59 313.82 65.35 o -11 11 1 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