#------------------------------------------------------------------------------ #$Date: 2012-09-11 12:26:43 +0300 (Tue, 11 Sep 2012) $ #$Revision: 66590 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/54/2235403.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_2235403_Fobs loop_ _publ_author_name 'Zhao, Dan' 'Liang, Peng' 'Li, Yan-Feng' 'Qiu, Sen' 'Ren, Jun-Ran' _publ_section_title ; Poly[[hexa-\m-aqua-diaquabis(\m~4~-dihydrogen benzene-1,2,4,5-tetracarboxylato)magnesiumdisodium] dihydrate] ; _journal_coeditor_code EZ2296 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m902 _journal_volume 68 _journal_year 2012 _space_group_IT_number 12 _symmetry_space_group_name_Hall '-C 2y' _symmetry_space_group_name_H-M 'C 1 2/m 1' _cell_angle_alpha 90.000 _cell_angle_beta 103.325 _cell_angle_gamma 90.000 _cell_length_a 7.3335 _cell_length_b 20.1550 _cell_length_c 10.4450 _exptl_crystal_F_000 780.00 _reflns_d_resolution_high 0.8256 _[local]_cod_data_source_file ez2296Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' in P-1 New: C2/m' _shelx_refln_list_code 4 _shelx_f_calc_maximum 370.51 _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' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' '-x, -y, -z' 'x, -y, z' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, 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 2 0 0 13296.21 13261.46 362.91 o 6 0 0 2465.73 2703.78 82.74 o 8 0 0 11.85 17.99 7.41 o 1 1 0 286.62 291.48 6.74 o 3 1 0 7685.04 7259.76 299.18 o 7 1 0 126.46 135.20 10.42 o 0 2 0 1171.77 1209.52 34.19 o 2 2 0 1006.09 957.04 15.06 o 4 2 0 711.51 761.82 33.69 o 6 2 0 998.91 986.62 16.26 o 8 2 0 20.88 16.02 5.08 o 1 3 0 50.32 60.79 2.44 o 3 3 0 7268.32 7225.35 92.49 o 5 3 0 119.91 116.68 4.57 o 7 3 0 135.43 121.54 8.99 o 0 4 0 194.83 148.15 5.82 o 2 4 0 333.44 396.57 8.30 o 4 4 0 998.62 1118.21 16.71 o 6 4 0 121.44 111.67 5.11 o 8 4 0 52.77 50.14 7.08 o 1 5 0 84.52 84.09 2.93 o 3 5 0 6974.52 6962.67 98.52 o 5 5 0 278.80 276.17 8.29 o 7 5 0 165.41 147.42 9.33 o 0 6 0 27380.62 25837.09 712.10 o 2 6 0 5113.87 5350.45 87.90 o 4 6 0 1418.61 1510.94 23.74 o 6 6 0 415.82 422.43 19.67 o 8 6 0 81.55 84.60 8.58 o 1 7 0 149.68 159.64 4.45 o 3 7 0 7610.16 7542.47 124.02 o 5 7 0 99.71 94.01 4.81 o 7 7 0 182.20 166.21 10.08 o 0 8 0 1870.96 1661.32 48.86 o 2 8 0 276.27 275.17 7.07 o 4 8 0 3.87 0.00 1.54 o 6 8 0 249.74 221.87 7.31 o 8 8 0 15.76 14.39 5.57 o 1 9 0 81.60 79.28 3.34 o 3 9 0 3252.19 3244.01 55.72 o 5 9 0 7.05 6.64 3.31 o 7 9 0 84.71 88.54 19.05 o 0 10 0 65147.71 64441.64 1769.39 o 2 10 0 552.49 653.99 13.59 o 4 10 0 1142.63 1090.45 21.74 o 6 10 0 1131.40 1159.39 21.34 o 1 11 0 176.70 197.05 4.80 o 3 11 0 2345.44 2199.91 39.32 o 5 11 0 127.32 133.88 6.37 o 7 11 0 104.35 96.82 8.98 o 0 12 0 4007.72 3763.76 107.48 o 2 12 0 54.24 65.38 3.56 o 4 12 0 2226.40 2196.52 40.29 o 6 12 0 1121.47 1153.31 21.61 o 1 13 0 6.26 5.67 1.98 o 3 13 0 1610.05 1540.20 29.05 o 5 13 0 26.22 32.04 3.50 o 7 13 0 47.17 51.59 9.52 o 0 14 0 379.53 402.22 16.94 o 2 14 0 965.59 985.87 25.02 o 4 14 0 1101.31 1106.69 22.93 o 6 14 0 344.76 365.36 10.20 o 1 15 0 40.05 46.70 4.06 o 3 15 0 1265.40 1216.00 24.57 o 5 15 0 275.84 252.62 8.14 o 0 16 0 2112.19 2253.47 68.93 o 2 16 0 648.43 609.22 16.83 o 4 16 0 830.01 802.44 16.18 o 6 16 0 383.79 376.52 10.63 o 1 17 0 3.99 2.12 2.44 o 3 17 0 3413.37 3246.26 50.19 o 5 17 0 46.97 43.98 4.13 o 0 18 0 6100.27 5989.33 171.37 o 2 18 0 263.64 257.44 11.61 o 4 18 0 9.91 19.50 3.21 o 1 19 0 289.42 274.19 10.48 o 3 19 0 351.27 351.09 9.56 o 5 19 0 26.76 32.53 4.03 o 0 20 0 2627.74 2538.85 78.48 o 2 20 0 11.48 12.70 3.74 o 4 20 0 210.55 179.81 7.31 o 1 21 0 9.74 14.28 3.74 o 3 21 0 179.30 163.26 8.40 o 0 22 0 812.62 803.56 31.76 o 2 22 0 397.93 347.80 13.47 o 1 23 0 0.09 0.00 2.99 o 0 24 0 62.53 95.22 10.58 o -6 0 1 168.09 175.66 11.64 o -4 0 1 9893.25 10451.11 290.07 o -2 0 1 8669.75 9298.63 256.27 o 0 0 1 856.16 928.25 26.64 o 2 0 1 20385.97 21106.44 412.02 o 4 0 1 544.70 571.96 15.88 o 6 0 1 1128.27 1186.30 41.31 o 8 0 1 142.19 179.88 16.93 o -7 1 1 107.60 125.76 4.91 o -5 1 1 11.21 11.85 2.60 o -3 1 1 400.90 377.70 10.48 o -1 1 1 3597.53 3543.81 69.36 o 1 1 1 387.09 366.39 6.46 o 3 1 1 934.46 980.23 15.35 o 5 1 1 395.97 380.30 7.37 o 7 1 1 99.54 118.22 12.17 o -8 2 1 61.40 79.35 10.58 o -6 2 1 790.90 825.00 15.69 o -4 2 1 4119.73 4233.30 71.82 o -2 2 1 6939.43 6915.62 112.60 o 0 2 1 6493.50 6429.74 175.80 o 2 2 1 17694.92 18198.27 226.85 o 4 2 1 538.02 559.25 8.65 o 6 2 1 648.18 643.25 15.59 o 8 2 1 754.68 786.00 25.00 o -7 3 1 174.75 196.98 7.50 o -5 3 1 0.91 0.00 1.53 o -3 3 1 321.50 321.86 7.00 o -1 3 1 4221.95 4361.81 71.10 o 1 3 1 321.73 297.57 5.30 o 3 3 1 675.40 665.59 10.18 o 5 3 1 423.30 428.67 7.64 o 7 3 1 66.25 76.04 7.08 o -8 4 1 28.24 38.50 6.33 o -6 4 1 476.80 480.58 11.92 o -4 4 1 778.37 823.58 14.80 o -2 4 1 742.71 635.23 12.43 o 0 4 1 485.88 498.60 8.92 o 2 4 1 2919.94 3121.45 40.02 o 4 4 1 6158.73 6560.57 83.75 o 6 4 1 121.31 132.67 8.58 o 8 4 1 13.88 12.70 5.24 o -7 5 1 315.97 346.31 10.96 o -5 5 1 21.10 18.36 2.34 o -3 5 1 503.44 496.38 10.79 o -1 5 1 5775.90 5714.38 93.23 o 1 5 1 32.84 40.91 1.99 o 3 5 1 882.06 882.78 12.96 o 5 5 1 724.35 691.72 14.52 o 7 5 1 27.78 31.01 5.98 o -8 6 1 2.77 1.22 4.82 o -6 6 1 1252.75 1292.24 26.24 o -4 6 1 177.97 200.82 5.15 o -2 6 1 1747.42 1738.39 30.40 o 0 6 1 266.89 203.34 9.46 o 2 6 1 2709.30 3240.51 47.10 o 4 6 1 79.59 111.81 3.51 o 6 6 1 2.36 3.17 5.29 o 8 6 1 57.60 57.86 7.83 o -7 7 1 141.51 147.45 7.11 o -5 7 1 1.64 0.38 1.98 o -3 7 1 172.14 170.78 5.50 o -1 7 1 3295.40 3367.06 56.09 o 1 7 1 144.45 143.71 3.59 o 3 7 1 492.85 495.95 9.22 o 5 7 1 361.06 333.80 10.42 o 7 7 1 74.36 99.86 8.58 o -8 8 1 146.48 169.83 11.22 o -6 8 1 353.53 340.13 10.35 o -4 8 1 6709.57 6383.70 106.63 o -2 8 1 526.66 562.55 11.81 o 0 8 1 70.72 45.40 2.12 o 2 8 1 20532.29 20628.68 287.77 o 4 8 1 359.72 337.52 11.70 o 6 8 1 921.85 879.97 19.74 o -7 9 1 115.31 121.97 6.50 o -5 9 1 50.56 51.33 4.04 o -3 9 1 269.98 259.78 7.28 o -1 9 1 6216.33 6299.35 89.21 o 1 9 1 10.88 14.99 1.80 o 3 9 1 666.76 655.23 12.09 o 5 9 1 357.22 357.30 10.43 o 7 9 1 98.35 105.57 28.04 o -8 10 1 14.75 17.99 5.98 o -6 10 1 99.73 100.45 5.88 o -4 10 1 2528.99 2452.41 43.83 o -2 10 1 5.39 30.72 2.60 o 0 10 1 567.67 485.54 8.84 o 2 10 1 3582.71 3633.82 53.07 o 4 10 1 2094.10 2082.74 33.03 o 6 10 1 151.01 144.57 7.14 o -7 11 1 100.79 98.02 5.59 o -5 11 1 22.12 25.98 3.42 o -3 11 1 52.59 54.78 5.54 o -1 11 1 529.11 477.26 9.93 o 1 11 1 149.74 140.91 5.19 o 3 11 1 431.29 418.70 9.31 o 5 11 1 171.97 172.69 6.10 o 7 11 1 55.52 51.96 7.08 o -6 12 1 1334.44 1356.72 28.08 o -4 12 1 1716.24 1644.93 31.34 o -2 12 1 334.04 403.43 9.90 o 0 12 1 626.50 758.91 17.55 o 2 12 1 2240.56 2171.66 33.35 o 4 12 1 565.29 590.81 12.18 o 6 12 1 496.60 498.60 18.67 o -7 13 1 10.23 17.63 3.50 o -5 13 1 59.80 66.77 4.81 o -3 13 1 7.93 7.76 2.44 o -1 13 1 702.95 743.39 25.41 o 1 13 1 183.20 196.61 9.93 o 3 13 1 0.01 0.00 1.68 o 5 13 1 20.89 21.25 3.11 o 7 13 1 79.21 76.57 8.58 o -6 14 1 518.22 507.54 15.09 o -4 14 1 34.06 35.46 3.56 o -2 14 1 17.91 27.98 4.35 o 0 14 1 146.68 158.98 6.17 o 2 14 1 74.00 57.36 3.50 o 4 14 1 2396.51 2436.62 38.58 o 6 14 1 5.29 8.99 5.24 o -5 15 1 122.40 129.98 6.66 o -3 15 1 285.95 282.98 9.12 o -1 15 1 2333.19 2362.51 50.63 o 1 15 1 59.11 65.43 3.84 o 3 15 1 617.84 642.87 13.15 o 5 15 1 552.54 511.98 12.00 o -6 16 1 354.38 355.81 10.33 o -4 16 1 532.91 512.80 13.52 o -2 16 1 13.33 12.36 4.23 o 0 16 1 197.10 188.46 8.99 o 2 16 1 1795.68 1666.22 27.51 o 4 16 1 1.04 5.61 2.49 o 6 16 1 281.60 298.79 20.11 o -5 17 1 5.30 8.20 3.02 o -3 17 1 66.59 60.20 4.66 o -1 17 1 1974.61 1968.60 43.85 o 1 17 1 3.63 0.00 2.18 o 3 17 1 79.46 88.56 4.67 o 5 17 1 68.95 69.03 4.81 o -4 18 1 3658.59 3601.53 64.39 o -2 18 1 486.58 440.81 14.16 o 0 18 1 569.87 470.86 14.58 o 2 18 1 7067.29 6775.58 98.90 o 4 18 1 515.49 492.72 11.69 o -5 19 1 33.78 35.56 4.18 o -3 19 1 0.13 0.53 4.76 o -1 19 1 319.03 341.13 25.40 o 1 19 1 107.13 96.89 6.73 o 3 19 1 181.55 175.44 6.70 o 5 19 1 149.40 144.53 6.64 o -4 20 1 553.10 595.15 15.74 o -2 20 1 398.94 367.69 13.08 o 0 20 1 708.29 662.01 19.08 o 2 20 1 789.26 847.78 19.43 o 4 20 1 345.31 351.21 10.09 o -3 21 1 24.34 25.42 4.19 o -1 21 1 176.61 185.42 9.33 o 1 21 1 188.52 183.34 10.05 o 3 21 1 104.70 126.70 8.71 o -2 22 1 35.41 40.58 5.57 o 0 22 1 99.85 108.66 7.48 o 2 22 1 33.43 36.88 5.24 o -1 23 1 130.98 132.43 12.70 o 1 23 1 24.42 27.72 5.29 o 0 24 1 25.55 41.80 5.98 o -8 0 2 281.83 314.30 19.05 o -6 0 2 445.55 454.11 14.97 o -4 0 2 980.23 1007.68 33.91 o -2 0 2 137277.91 135019.88 5850.52 o 0 0 2 8203.14 8588.39 181.71 o 2 0 2 5799.32 5637.92 111.00 o 4 0 2 6358.98 6713.63 133.53 o 6 0 2 12.34 16.93 5.29 o 8 0 2 2833.89 2836.40 100.73 o -7 1 2 14.69 12.17 3.74 o -5 1 2 1.18 1.06 1.83 o -3 1 2 7.75 3.17 1.54 o -1 1 2 3.46 4.87 1.22 o 1 1 2 613.00 556.76 8.43 o 3 1 2 449.91 432.17 6.98 o 5 1 2 44.15 51.44 9.52 o 7 1 2 109.76 104.87 8.39 o -8 2 2 216.33 202.06 9.46 o -6 2 2 10.61 20.18 3.22 o -4 2 2 586.16 586.96 16.15 o -2 2 2 27021.50 25711.23 1384.14 o 0 2 2 3379.57 3402.39 54.65 o 2 2 2 1134.47 1287.07 18.80 o 4 2 2 249.64 236.28 5.64 o 6 2 2 108.09 108.46 6.18 o 8 2 2 366.77 335.44 15.00 o -7 3 2 2.78 4.76 2.64 o -5 3 2 38.59 33.35 3.22 o -3 3 2 91.28 130.49 4.66 o -1 3 2 2.97 4.71 1.21 o 1 3 2 753.78 788.17 10.80 o 3 3 2 607.15 610.61 9.37 o 5 3 2 16.10 19.59 2.93 o 7 3 2 112.74 115.53 8.89 o -8 4 2 168.05 169.24 8.29 o -6 4 2 576.56 582.62 12.80 o -4 4 2 416.70 476.70 9.76 o -2 4 2 15680.58 15646.74 197.79 o 0 4 2 3203.03 3410.96 48.56 o 2 4 2 7756.00 8420.93 105.83 o 4 4 2 1174.87 1276.73 23.09 o 6 4 2 557.86 544.07 18.24 o 8 4 2 19.24 15.94 5.57 o -7 5 2 4.57 6.88 2.64 o -5 5 2 103.69 104.18 4.47 o -3 5 2 52.74 72.63 3.29 o -1 5 2 14.96 17.57 1.39 o 1 5 2 155.93 167.43 3.28 o 3 5 2 84.03 74.79 2.62 o 5 5 2 57.80 51.15 5.57 o 7 5 2 120.73 109.07 8.58 o -8 6 2 105.54 92.16 7.83 o -6 6 2 135.54 140.62 5.67 o -4 6 2 901.19 900.06 18.14 o -2 6 2 34.43 13.13 1.83 o 0 6 2 2290.98 1988.84 25.93 o 2 6 2 504.00 499.09 7.81 o 4 6 2 123.69 146.85 3.87 o 6 6 2 28.49 24.96 4.82 o -7 7 2 12.04 9.40 3.22 o -5 7 2 123.24 129.71 5.68 o -3 7 2 3.87 0.35 1.83 o -1 7 2 0.14 4.06 1.71 o 1 7 2 443.29 390.66 6.55 o 3 7 2 74.48 94.63 3.23 o 5 7 2 93.96 102.84 5.38 o 7 7 2 189.75 204.56 11.90 o -8 8 2 16.96 15.34 5.24 o -6 8 2 167.10 138.74 6.50 o -4 8 2 228.75 250.65 7.72 o -2 8 2 2629.60 3400.79 104.15 o 0 8 2 522.86 530.85 10.76 o 2 8 2 3.26 9.89 1.29 o 4 8 2 0.08 0.00 1.45 o 6 8 2 64.35 63.37 16.93 o -7 9 2 15.75 13.70 3.42 o -5 9 2 1.11 1.06 2.44 o -3 9 2 15.90 22.81 3.85 o -1 9 2 17.57 19.99 1.54 o 1 9 2 18.19 27.41 1.56 o 3 9 2 348.17 346.72 7.81 o 5 9 2 10.20 14.99 3.18 o 7 9 2 49.99 55.10 7.48 o -8 10 2 83.99 101.06 8.58 o -6 10 2 70.30 81.17 5.27 o -4 10 2 2.86 3.37 1.98 o -2 10 2 15342.88 16020.54 260.05 o 0 10 2 42.45 39.39 2.44 o 2 10 2 320.17 327.67 7.18 o 4 10 2 2865.52 2826.35 43.21 o 6 10 2 31.37 29.57 5.99 o -7 11 2 3.45 4.85 3.39 o -5 11 2 0.06 0.00 2.18 o -3 11 2 26.08 27.54 3.00 o -1 11 2 11.39 21.86 2.16 o 1 11 2 0.50 1.66 2.14 o 3 11 2 7.14 8.49 1.86 o 5 11 2 25.82 27.96 3.84 o 7 11 2 77.60 80.58 8.58 o -6 12 2 327.52 327.50 10.54 o -4 12 2 5.49 5.89 2.60 o -2 12 2 33.74 60.16 4.76 o 0 12 2 2.70 2.64 1.24 o 2 12 2 2533.92 2457.63 37.32 o 4 12 2 733.67 737.93 16.81 o 6 12 2 10.68 6.88 4.49 o -7 13 2 69.10 53.69 7.05 o -5 13 2 2.99 6.00 3.05 o -3 13 2 28.13 27.53 3.24 o -1 13 2 6.16 9.08 2.24 o 1 13 2 1.51 2.55 1.45 o 3 13 2 492.34 482.34 10.58 o 5 13 2 3.09 0.00 2.74 o -6 14 2 896.92 869.38 20.54 o -4 14 2 519.83 513.50 13.23 o -2 14 2 3700.68 3822.84 78.88 o 0 14 2 1561.23 1685.98 26.56 o 2 14 2 3202.43 3211.86 48.47 o 4 14 2 1292.14 1279.39 22.47 o 6 14 2 411.70 393.75 16.83 o -7 15 2 64.72 69.31 6.11 o -5 15 2 15.42 20.00 3.56 o -3 15 2 13.37 11.45 2.71 o -1 15 2 29.31 27.55 3.74 o 1 15 2 3.16 0.00 1.29 o 3 15 2 52.36 50.50 3.56 o 5 15 2 1.62 0.00 4.88 o -6 16 2 209.62 216.10 9.12 o -4 16 2 203.48 208.15 11.05 o -2 16 2 65.98 42.69 6.88 o 0 16 2 99.22 99.22 5.57 o 2 16 2 178.99 189.47 6.26 o 4 16 2 506.96 515.87 12.00 o 6 16 2 32.12 38.27 7.08 o -5 17 2 314.36 305.64 10.54 o -3 17 2 26.12 25.31 7.41 o -1 17 2 44.09 43.21 10.05 o 1 17 2 1400.52 1334.37 66.68 o 3 17 2 4.75 7.60 2.56 o 5 17 2 252.56 263.28 13.41 o -6 18 2 89.76 71.19 7.30 o -4 18 2 33.11 35.52 4.19 o -2 18 2 1223.98 1271.94 31.02 o 0 18 2 429.80 432.24 13.83 o 2 18 2 25.67 37.18 3.50 o 4 18 2 1.28 0.00 2.41 o -5 19 2 20.40 15.64 4.19 o -3 19 2 107.12 92.62 6.88 o -1 19 2 148.30 133.86 8.47 o 1 19 2 37.51 32.69 9.52 o 3 19 2 289.27 295.41 8.76 o -4 20 2 0.19 1.06 3.74 o -2 20 2 148.34 151.99 8.58 o 0 20 2 12.05 22.88 10.58 o 2 20 2 55.64 43.88 7.85 o 4 20 2 564.17 624.52 14.37 o -3 21 2 4.46 0.00 2.99 o -1 21 2 0.05 0.00 3.70 o 1 21 2 78.78 74.69 5.99 o 3 21 2 76.54 76.55 5.19 o -2 22 2 0.38 0.00 2.99 o 0 22 2 716.78 647.41 37.58 o 2 22 2 120.25 142.06 8.58 o -1 23 2 5.25 4.23 3.74 o 1 23 2 139.19 131.75 15.87 o 0 24 2 2.94 6.83 6.35 o -8 0 3 39.69 56.07 9.52 o -6 0 3 2180.01 2228.00 71.05 o -4 0 3 3743.56 4035.21 172.89 o -2 0 3 99.02 57.72 3.74 o 0 0 3 8199.52 8049.07 157.30 o 2 0 3 276.20 184.19 9.53 o 4 0 3 1380.81 1360.81 44.51 o 6 0 3 262.03 321.71 16.93 o -7 1 3 61.53 77.37 6.73 o -5 1 3 87.16 79.88 4.61 o -3 1 3 173.65 128.26 3.76 o -1 1 3 61.38 55.30 2.34 o 1 1 3 425.32 423.02 8.09 o 3 1 3 553.28 571.99 9.42 o 5 1 3 105.74 116.48 6.73 o 7 1 3 13.80 15.54 4.82 o -8 2 3 5.99 5.35 4.25 o -6 2 3 240.98 257.03 10.83 o -4 2 3 4802.34 4884.92 81.98 o -2 2 3 247.14 289.44 6.07 o 0 2 3 11332.33 11304.91 155.74 o 2 2 3 6666.21 7099.95 98.50 o 4 2 3 399.61 412.39 12.33 o 6 2 3 2431.31 2458.08 45.77 o -7 3 3 34.06 34.50 4.45 o -5 3 3 98.41 98.87 4.81 o -3 3 3 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