#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/40/2214000.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_2214000_Fobs loop_ _publ_author_name 'Liu, Yen-Hsiang' 'Chung, Huey-Ting' _publ_section_title ; Poly[triaquabis(\m-benzene-1,2,4-tricarboxylato)zinc(II)dipotassium(I)] ; _journal_coeditor_code XU2244 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1555 _journal_page_last m1556 _journal_volume 63 _journal_year 2007 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 93.372 _cell_angle_beta 91.821 _cell_angle_gamma 102.932 _cell_length_a 6.9626 _cell_length_b 7.0317 _cell_length_c 22.9019 _exptl_crystal_F_000 620.00 _reflns_d_resolution_high 0.8310 _[local]_cod_data_source_file xu2244Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' HT18B in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 153.28 _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' 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 1 0 0 316.79 13.64 20.04 o 2 0 0 21134.41 21501.74 884.35 o 3 0 0 1640.67 1735.08 50.36 o 4 0 0 3226.48 2958.87 196.92 o 5 0 0 26.28 28.60 1.55 o 6 0 0 17.36 17.77 1.90 o 7 0 0 395.56 404.13 35.18 o 8 0 0 0.08 -2.71 11.73 o -8 1 0 24.51 17.38 9.50 o -7 1 0 331.68 339.78 14.16 o -6 1 0 308.29 308.84 12.24 o -5 1 0 127.79 143.14 10.27 o -4 1 0 92.39 145.72 9.24 o -3 1 0 3301.37 3717.67 75.18 o -2 1 0 2148.56 2539.18 42.00 o -1 1 0 441.45 359.51 39.54 o 0 1 0 689.75 1.20 0.71 o 1 1 0 2903.90 2546.90 72.79 o 2 1 0 103.32 105.27 4.91 o 3 1 0 5461.93 5459.33 117.63 o 4 1 0 6.46 5.07 1.70 o 5 1 0 3428.36 3448.63 149.38 o 6 1 0 0.19 2.37 3.19 o 7 1 0 392.29 378.88 27.06 o -8 2 0 896.08 859.31 70.50 o -7 2 0 13.18 12.63 7.65 o -6 2 0 523.30 550.05 15.75 o -5 2 0 88.64 103.65 6.58 o -4 2 0 353.32 361.88 11.08 o -3 2 0 1677.30 794.31 370.87 o -2 2 0 2394.05 2302.49 62.01 o -1 2 0 1079.41 1177.67 25.62 o 0 2 0 4066.43 3955.83 86.26 o 1 2 0 2456.40 2303.07 50.52 o 2 2 0 25.10 28.60 3.76 o 3 2 0 276.60 242.44 7.60 o 4 2 0 1166.87 1163.70 33.56 o 5 2 0 1.74 3.96 2.69 o 6 2 0 960.58 995.00 61.34 o 7 2 0 137.29 121.22 11.68 o -8 3 0 145.89 145.43 9.62 o -7 3 0 717.53 786.99 25.26 o -6 3 0 540.34 572.32 17.69 o -5 3 0 3187.02 3315.69 116.61 o -4 3 0 1254.58 1033.60 143.13 o -3 3 0 3147.73 3401.27 59.74 o -2 3 0 279.87 269.93 6.52 o -1 3 0 204.62 191.84 5.96 o 0 3 0 1413.61 1504.62 30.30 o 1 3 0 1213.31 1150.57 30.98 o 2 3 0 6413.09 6472.40 157.03 o 3 3 0 97.52 98.30 5.43 o 4 3 0 2080.14 2051.73 48.29 o 5 3 0 0.51 5.01 6.28 o 6 3 0 1263.85 1164.59 78.48 o -8 4 0 23.14 18.71 8.37 o -7 4 0 417.10 423.46 16.99 o -6 4 0 26.70 23.29 5.84 o -5 4 0 24.90 19.82 4.26 o -4 4 0 165.16 152.66 6.75 o -3 4 0 115.49 148.42 4.98 o -2 4 0 1555.09 1473.21 28.81 o -1 4 0 22.16 29.15 3.40 o 0 4 0 1141.72 1100.28 22.29 o 1 4 0 74.47 75.43 4.55 o 2 4 0 633.76 638.61 41.23 o 3 4 0 165.36 152.53 9.53 o 4 4 0 129.91 119.72 8.03 o 5 4 0 176.17 175.01 9.16 o 6 4 0 145.64 106.45 14.43 o -7 5 0 9.86 2.94 8.59 o -6 5 0 915.82 956.53 30.46 o -5 5 0 25.96 25.90 3.91 o -4 5 0 1669.77 1602.97 52.50 o -3 5 0 640.21 564.49 29.30 o -2 5 0 2452.70 2341.98 47.29 o -1 5 0 51.71 35.52 5.31 o 0 5 0 5.36 11.83 4.49 o 1 5 0 86.40 88.28 9.23 o 2 5 0 69.21 60.53 8.57 o 3 5 0 374.29 380.57 25.26 o 4 5 0 1.97 7.19 5.37 o 5 5 0 432.29 416.76 30.67 o -7 6 0 226.75 216.50 23.45 o -6 6 0 104.32 96.37 8.47 o -5 6 0 377.47 375.52 28.76 o -4 6 0 182.34 157.45 15.65 o -3 6 0 2292.94 2278.32 97.17 o -2 6 0 22.14 19.46 7.31 o -1 6 0 1259.07 1369.97 134.41 o 0 6 0 226.06 244.93 31.57 o 1 6 0 486.38 617.93 36.08 o 2 6 0 28.40 52.32 16.24 o 4 6 0 20.59 26.37 12.33 o -6 7 0 17.61 12.11 8.66 o -5 7 0 562.46 615.35 89.31 o -4 7 0 122.50 102.60 7.77 o -3 7 0 540.04 570.71 26.06 o -2 7 0 136.62 148.10 9.02 o -1 7 0 189.59 180.89 11.17 o 0 7 0 578.34 586.64 48.26 o 1 7 0 1.27 -3.29 6.21 o 2 7 0 1248.72 1391.88 51.27 o -4 8 0 328.06 346.15 20.66 o -3 8 0 149.43 111.94 11.23 o -2 8 0 561.17 599.72 40.17 o -1 8 0 32.07 51.70 10.79 o 0 8 0 680.55 704.91 51.36 o 0 -8 1 0.58 4.15 9.50 o 1 -8 1 132.48 118.36 32.48 o 2 -8 1 71.56 57.73 18.04 o 3 -8 1 263.78 282.76 21.78 o 4 -8 1 78.95 85.54 11.04 o -3 -7 1 961.37 879.08 62.37 o -2 -7 1 107.37 90.41 12.12 o -1 -7 1 1080.11 1176.30 80.17 o 0 -7 1 109.23 114.68 9.02 o 1 -7 1 397.20 430.87 20.72 o 2 -7 1 2.32 3.85 7.22 o 3 -7 1 54.36 48.13 7.73 o 4 -7 1 118.77 121.40 8.67 o 5 -7 1 58.04 39.53 6.98 o 6 -7 1 344.22 348.67 45.10 o -4 -6 1 41.22 46.41 18.04 o -3 -6 1 104.58 128.58 14.78 o -2 -6 1 1006.03 1123.76 58.74 o -1 -6 1 20.82 14.43 13.53 o 0 -6 1 931.66 1001.09 55.03 o 1 -6 1 76.79 81.97 8.05 o 2 -6 1 820.19 839.98 85.70 o 3 -6 1 2.52 5.78 3.75 o 4 -6 1 3.43 7.38 4.12 o 5 -6 1 0.67 -1.31 4.07 o 6 -6 1 10.72 11.75 5.75 o 7 -6 1 477.67 469.08 37.89 o -5 -5 1 159.78 142.53 21.65 o -4 -5 1 277.40 347.45 21.65 o -3 -5 1 1.49 1.20 5.65 o -2 -5 1 2811.11 2956.01 181.77 o -1 -5 1 0.51 4.96 7.02 o 0 -5 1 1141.34 1132.95 65.26 o 1 -5 1 428.11 405.56 23.70 o 2 -5 1 131.28 138.96 6.89 o 3 -5 1 2065.96 2108.65 66.80 o 4 -5 1 6.62 6.96 3.22 o 5 -5 1 719.43 746.61 51.99 o 6 -5 1 120.96 111.74 9.33 o 7 -5 1 426.22 400.91 18.17 o -6 -4 1 131.24 116.37 15.34 o -5 -4 1 2.87 2.57 8.22 o -4 -4 1 9.36 4.43 4.81 o -3 -4 1 252.08 236.25 8.72 o -2 -4 1 24.07 22.70 5.14 o -1 -4 1 1841.09 1720.32 63.70 o 0 -4 1 149.82 135.78 6.00 o 1 -4 1 23.52 9.37 2.53 o 2 -4 1 36.36 40.50 2.34 o 3 -4 1 3036.87 2924.83 54.42 o 4 -4 1 19.27 15.29 2.50 o 5 -4 1 328.73 266.14 21.09 o 6 -4 1 2.25 -1.80 6.38 o 7 -4 1 11.23 15.64 6.77 o 8 -4 1 14.61 17.55 7.70 o -6 -3 1 23.42 9.92 8.12 o -5 -3 1 1547.63 1503.76 76.29 o -4 -3 1 0.02 5.14 2.67 o -3 -3 1 2806.05 2846.63 80.16 o -2 -3 1 86.69 75.11 6.38 o -1 -3 1 2584.48 2466.71 84.51 o 0 -3 1 2.56 9.62 1.83 o 1 -3 1 2844.86 2987.03 47.18 o 2 -3 1 1887.34 1816.29 31.37 o 3 -3 1 360.81 392.64 7.08 o 4 -3 1 4762.96 4552.75 498.61 o 5 -3 1 28.78 29.68 1.74 o 6 -3 1 1130.96 1190.27 57.52 o 7 -3 1 70.34 58.32 7.46 o 8 -3 1 453.54 515.05 25.74 o -7 -2 1 345.46 301.06 17.46 o -6 -2 1 9.40 1.80 7.22 o -5 -2 1 138.66 131.98 7.16 o -4 -2 1 208.36 211.28 7.49 o -3 -2 1 95.02 115.69 3.57 o -2 -2 1 256.26 245.27 8.04 o -1 -2 1 1051.99 1005.78 20.14 o 0 -2 1 23145.93 22239.02 527.80 o 1 -2 1 335.42 307.92 10.89 o 2 -2 1 546.47 703.01 12.78 o 3 -2 1 2607.19 1719.84 474.26 o 4 -2 1 4412.95 4698.35 101.84 o 5 -2 1 2189.05 2285.78 54.36 o 6 -2 1 1232.10 1397.90 33.00 o 7 -2 1 966.62 1034.30 38.39 o 8 -2 1 564.41 514.81 24.24 o -7 -1 1 191.58 181.32 18.94 o -6 -1 1 164.77 164.46 18.49 o -5 -1 1 435.59 414.80 22.63 o -4 -1 1 1613.78 1544.65 36.27 o -3 -1 1 284.51 390.87 10.01 o -2 -1 1 177.36 152.53 4.11 o -1 -1 1 365.23 386.71 13.28 o 0 -1 1 371.83 21.74 47.81 o 1 -1 1 407.94 354.78 32.69 o 2 -1 1 10029.19 10411.72 165.92 o 3 -1 1 264.75 280.14 6.99 o 4 -1 1 2239.71 2381.98 48.58 o 5 -1 1 2951.38 3025.20 61.91 o 6 -1 1 1120.43 1163.28 87.95 o 7 -1 1 526.28 628.37 23.21 o 8 -1 1 59.36 49.83 12.07 o -8 0 1 487.81 403.23 31.57 o -7 0 1 50.01 40.30 6.50 o -6 0 1 780.04 858.14 41.95 o -5 0 1 3.52 3.36 2.68 o -4 0 1 3194.08 3374.09 106.15 o -3 0 1 3518.18 3835.15 81.94 o -2 0 1 23494.82 23953.49 903.13 o -1 0 1 2137.97 40.22 255.16 o 1 0 1 8289.73 1115.98 803.98 o 2 0 1 3469.83 3659.50 83.13 o 3 0 1 276.88 249.48 7.82 o 4 0 1 177.20 144.20 13.25 o 5 0 1 9.77 12.52 1.66 o 6 0 1 709.47 699.69 19.54 o 7 0 1 17.72 17.14 14.43 o 8 0 1 930.61 826.31 55.93 o -8 1 1 285.96 250.62 16.44 o -7 1 1 794.95 821.62 28.37 o -6 1 1 603.67 634.50 78.93 o -5 1 1 4314.03 4525.70 146.14 o -4 1 1 576.59 602.69 22.00 o -3 1 1 3454.88 3499.41 61.41 o -2 1 1 51.44 35.17 1.21 o -1 1 1 2459.11 2248.64 257.88 o 0 1 1 1695.54 18.14 23.58 o 1 1 1 242.21 253.48 11.59 o 2 1 1 367.23 370.63 15.98 o 3 1 1 40.25 44.34 1.75 o 4 1 1 87.05 81.01 3.54 o 5 1 1 609.98 596.84 15.64 o 6 1 1 257.52 261.93 10.22 o 7 1 1 168.05 176.81 18.94 o -8 2 1 3.14 0.94 8.00 o -7 2 1 565.52 586.85 26.66 o -6 2 1 90.48 103.84 6.14 o -5 2 1 2400.81 2581.26 57.54 o -4 2 1 561.17 506.03 23.17 o -3 2 1 391.13 325.39 52.39 o -2 2 1 1110.94 1292.36 31.05 o -1 2 1 912.24 875.77 16.53 o 0 2 1 2603.89 2472.09 49.40 o 1 2 1 195.91 211.00 5.72 o 2 2 1 7676.06 7780.18 165.65 o 3 2 1 207.88 226.53 6.52 o 4 2 1 63.09 54.89 2.90 o 5 2 1 182.73 185.10 13.22 o 6 2 1 43.13 36.08 9.02 o 7 2 1 61.62 53.16 8.18 o -8 3 1 208.59 257.46 17.31 o -7 3 1 22.18 21.62 6.60 o -6 3 1 897.17 979.32 38.02 o -5 3 1 1.40 2.17 4.75 o -4 3 1 3751.38 1761.86 823.18 o -3 3 1 54.41 60.52 2.61 o -2 3 1 4334.75 4176.63 63.14 o -1 3 1 2165.32 1996.92 35.95 o 0 3 1 362.14 294.62 11.15 o 1 3 1 226.55 205.76 11.20 o 2 3 1 850.37 911.01 37.24 o 3 3 1 1847.92 1894.10 61.72 o 4 3 1 286.96 266.80 24.83 o 5 3 1 756.39 726.99 38.34 o 6 3 1 0.99 8.12 10.83 o -8 4 1 32.83 27.30 8.30 o -7 4 1 423.55 376.96 18.10 o -6 4 1 140.62 120.83 9.87 o -5 4 1 999.31 767.36 135.72 o -4 4 1 12.86 12.81 2.26 o -3 4 1 5028.44 5021.39 84.70 o -2 4 1 407.04 425.79 16.69 o -1 4 1 6638.87 6623.03 138.87 o 0 4 1 435.91 453.73 17.06 o 1 4 1 5225.63 4864.79 95.28 o 2 4 1 116.16 128.54 7.10 o 3 4 1 1631.96 1644.16 63.05 o 4 4 1 14.37 13.18 5.15 o 5 4 1 10.33 11.73 6.28 o 6 4 1 2.15 4.51 9.92 o -7 5 1 3.09 0.90 12.63 o -6 5 1 239.41 232.69 12.71 o -5 5 1 50.02 44.67 6.25 o -4 5 1 601.05 604.79 19.16 o -3 5 1 2162.90 2095.57 40.44 o -2 5 1 534.72 500.61 30.39 o -1 5 1 656.84 654.83 18.72 o 0 5 1 368.44 348.29 17.06 o 1 5 1 11.45 4.51 10.83 o 2 5 1 1166.15 1276.52 77.13 o 3 5 1 102.89 116.57 25.71 o 4 5 1 580.40 597.66 74.42 o 5 5 1 180.21 162.38 23.45 o -6 6 1 1.21 3.40 7.67 o -5 6 1 1.34 3.60 4.10 o -4 6 1 115.13 140.84 7.03 o -3 6 1 235.39 226.72 11.56 o -2 6 1 493.14 494.16 42.84 o -1 6 1 546.95 581.26 40.59 o 0 6 1 876.04 961.63 40.96 o 1 6 1 599.37 635.23 41.50 o 2 6 1 574.12 611.48 30.54 o 3 6 1 76.71 71.30 10.21 o 4 6 1 131.24 132.90 10.23 o -6 7 1 198.85 225.52 27.96 o -5 7 1 0.28 -0.69 6.59 o -4 7 1 118.77 121.87 18.04 o -3 7 1 0.65 -6.99 6.22 o -2 7 1 64.79 76.76 26.16 o -1 7 1 14.14 18.89 10.51 o 0 7 1 0.14 -1.20 7.58 o 1 7 1 317.36 311.76 26.61 o 2 7 1 687.26 674.93 59.54 o -4 8 1 9.09 3.96 8.00 o -3 8 1 237.06 232.82 15.47 o -2 8 1 194.89 206.58 24.36 o -1 8 1 624.70 605.32 41.67 o 0 8 1 21.97 30.67 21.65 o 0 -8 2 337.52 353.00 41.50 o 1 -8 2 31.35 19.00 9.50 o 2 -8 2 1455.25 1395.19 90.89 o 3 -8 2 124.68 91.44 14.88 o 4 -8 2 279.13 323.11 24.26 o -3 -7 2 16.90 7.87 17.59 o -2 -7 2 697.43 818.20 37.88 o -1 -7 2 23.93 21.10 8.86 o 0 -7 2 246.35 223.20 16.24 o 1 -7 2 24.49 28.71 10.79 o 2 -7 2 137.09 140.01 17.14 o 3 -7 2 315.15 306.59 14.71 o 4 -7 2 4.31 -9.84 7.31 o 5 -7 2 613.27 624.31 39.78 o 6 -7 2 102.04 75.20 15.34 o -4 -6 2 272.47 270.84 41.95 o -3 -6 2 14.66 24.56 8.22 o -2 -6 2 2.25 11.46 8.57 o -1 -6 2 176.92 192.91 20.17 o 0 -6 2 1385.88 1414.88 45.12 o 1 -6 2 9.68 15.24 6.03 o 2 -6 2 567.96 530.35 19.44 o 3 -6 2 2033.54 2014.82 75.73 o 4 -6 2 126.44 133.89 9.09 o 5 -6 2 617.16 629.44 28.97 o 6 -6 2 69.98 66.92 7.09 o 7 -6 2 1.81 -6.31 13.53 o -5 -5 2 96.81 70.36 14.43 o -4 -5 2 257.00 255.60 39.24 o -3 -5 2 352.51 421.58 43.75 o -2 -5 2 5.43 -2.71 11.73 o -1 -5 2 855.91 864.84 30.98 o 0 -5 2 145.68 185.16 14.68 o 1 -5 2 202.51 218.27 16.80 o 2 -5 2 1313.78 1344.94 27.42 o 3 -5 2 171.82 186.31 9.35 o 4 -5 2 582.16 577.48 16.14 o 5 -5 2 0.08 -0.01 2.90 o 6 -5 2 263.50 262.58 15.31 o 7 -5 2 3.33 0.92 7.60 o -6 -4 2 27.20 23.45 10.83 o -5 -4 2 684.65 754.31 27.61 o -4 -4 2 422.30 382.48 29.56 o -3 -4 2 206.61 208.64 9.17 o -2 -4 2 14.62 13.23 4.29 o -1 -4 2 545.49 556.65 71.72 o 0 -4 2 6034.07 5998.24 121.90 o 1 -4 2 104.90 108.07 7.10 o 2 -4 2 3101.75 3005.07 67.54 o 3 -4 2 1044.78 1137.50 21.08 o 4 -4 2 1482.44 1452.68 40.07 o 5 -4 2 53.67 53.52 8.25 o 6 -4 2 8.48 4.23 2.59 o 7 -4 2 431.34 454.05 50.52 o 8 -4 2 58.84 45.04 14.58 o -6 -3 2 1006.01 1071.68 71.26 o -5 -3 2 6.68 12.15 6.03 o -4 -3 2 2109.61 2147.14 85.28 o -3 -3 2 12.72 19.79 3.02 o -2 -3 2 3370.11 3223.02 73.53 o -1 -3 2 4601.12 5059.25 144.37 o 0 -3 2 4594.83 4534.76 81.91 o 1 -3 2 3898.49 3981.86 86.08 o 2 -3 2 203.56 197.66 5.33 o 3 -3 2 105.38 104.54 3.31 o 4 -3 2 49.19 40.55 2.00 o 5 -3 2 1621.95 1570.62 49.76 o 6 -3 2 187.40 233.79 13.64 o 7 -3 2 477.75 507.19 25.68 o 8 -3 2 35.95 33.58 7.16 o -7 -2 2 744.00 746.93 53.22 o -6 -2 2 1081.14 973.35 76.68 o -5 -2 2 879.09 905.44 25.89 o -4 -2 2 655.95 674.88 27.89 o -3 -2 2 2804.15 3036.74 80.41 o -2 -2 2 148.48 173.66 6.25 o -1 -2 2 4147.75 3953.59 118.88 o 0 -2 2 17377.32 17054.90 282.50 o 1 -2 2 8763.90 8563.43 183.31 o 2 -2 2 1814.61 1918.39 34.75 o 3 -2 2 539.11 494.78 8.82 o 4 -2 2 19.30 16.54 2.12 o 5 -2 2 359.78 393.34 20.21 o 6 -2 2 81.97 82.29 5.39 o 7 -2 2 32.89 38.26 7.10 o 8 -2 2 117.41 125.92 15.15 o -7 -1 2 11.18 9.92 9.92 o -6 -1 2 18.24 15.73 5.41 o -5 -1 2 1427.70 1456.25 68.10 o -4 -1 2 325.95 301.89 11.21 o -3 -1 2 3304.44 3233.35 81.95 o -2 -1 2 2544.99 2778.51 68.96 o -1 -1 2 4415.60 4545.64 95.08 o 0 -1 2 9984.79 4724.74 873.16 o 1 -1 2 255.49 292.59 7.60 o 2 -1 2 2776.18 2654.63 128.46 o 3 -1 2 22.52 20.34 3.39 o 4 -1 2 6648.40 7061.10 154.65 o 5 -1 2 829.70 897.61 20.45 o 6 -1 2 996.90 1087.70 43.75 o 7 -1 2 29.37 44.31 6.92 o 8 -1 2 89.71 89.31 16.24 o -7 0 2 40.70 40.93 6.67 o -6 0 2 864.18 871.17 37.79 o -5 0 2 757.72 794.79 19.96 o -4 0 2 1107.24 1315.43 37.40 o -3 0 2 4228.13 1891.90 966.76 o -2 0 2 1396.00 1539.74 64.66 o -1 0 2 3260.68 2102.84 377.28 o 1 0 2 5.48 9.76 2.05 o 2 0 2 8186.50 7881.80 204.79 o 3 0 2 809.57 1020.47 21.38 o 4 0 2 601.12 632.07 11.65 o 5 0 2 11.03 10.12 2.04 o 6 0 2 145.42 191.24 11.73 o 7 0 2 591.34 631.46 35.18 o 8 0 2 9.63 18.94 13.53 o -8 1 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