#------------------------------------------------------------------------------ #$Date: 2012-09-11 12:26:43 +0300 (Tue, 11 Sep 2012) $ #$Revision: 66590 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/50/2105089.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_2105089_Fobs loop_ _publ_author_name 'Zheng, Ran' 'Han, Lei' 'Pan, Qinhe' 'Christensen, Kirsten E.' 'Ren, Tiezhen' _publ_section_title ; Two novel Zn-MOFs: structures and characterization ; _journal_coeditor_code SO5059 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 158 _journal_page_last 163 _journal_volume 68 _journal_year 2012 _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 92.353 _cell_angle_gamma 90.000 _cell_length_a 15.4925 _cell_length_b 15.6741 _cell_length_c 17.0388 _exptl_crystal_F_000 2232.00 _reflns_d_resolution_high 0.8001 _[local]_cod_data_source_file so5059HUT-12sup3.hkl _[local]_cod_data_source_block HUT-12 #BEGIN Tags that were not found in dictionaries: _shelx_title ' HUT-12 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 603.38 _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 4 0 0 7388.08 8724.64 695.82 o 6 0 0 51586.57 49392.00 1125.72 o 8 0 0 61754.29 58986.94 2153.05 o 10 0 0 38320.57 38444.41 971.25 o 12 0 0 6183.51 6357.63 843.16 o 14 0 0 6399.88 5301.68 942.86 o 16 0 0 37169.42 37592.80 1977.34 o 18 0 0 21663.55 20014.66 1979.68 o 3 1 0 824.18 1711.95 312.42 o 5 1 0 10270.45 11017.01 467.76 o 7 1 0 3774.56 3884.45 486.77 o 9 1 0 12404.35 11935.47 600.59 o 11 1 0 8349.80 8574.05 669.41 o 13 1 0 82.75 160.28 593.67 o 15 1 0 1693.98 2877.34 711.08 o 17 1 0 3474.90 3463.38 1171.34 o 19 1 0 888.15 1440.13 1337.89 o 4 2 0 8588.80 8655.51 362.33 o 6 2 0 3885.63 4244.78 398.17 o 8 2 0 18466.64 19294.50 523.44 o 10 2 0 5040.21 4839.17 529.41 o 12 2 0 41.15 505.69 496.19 o 14 2 0 3176.29 3562.96 588.70 o 16 2 0 5839.76 5888.85 1121.72 o 18 2 0 1017.25 1601.42 1204.69 o 1 3 0 134.57 187.11 210.94 o 3 3 0 27237.59 30368.79 443.54 o 5 3 0 12016.88 12269.63 412.16 o 7 3 0 575.75 572.70 411.99 o 9 3 0 472.52 704.41 464.33 o 11 3 0 2237.87 2208.10 559.71 o 13 3 0 5246.69 4467.85 557.84 o 15 3 0 6014.49 5827.92 852.73 o 17 3 0 93.09 276.38 1147.59 o 19 3 0 313.91 2570.07 2019.51 o 0 4 0 69117.98 68203.02 623.27 o 2 4 0 134598.98 138798.38 594.11 o 4 4 0 1805.18 2093.87 400.81 o 6 4 0 2194.34 2257.19 406.66 o 8 4 0 167.86 373.47 445.41 o 10 4 0 2848.22 2915.52 532.77 o 12 4 0 860.65 963.80 593.05 o 14 4 0 62.09 838.65 655.98 o 16 4 0 1293.42 1469.97 874.26 o 1 5 0 2255.44 2045.61 281.77 o 3 5 0 18168.65 18352.17 373.88 o 5 5 0 9676.91 9956.60 453.48 o 7 5 0 20019.35 19314.63 532.52 o 9 5 0 26303.80 24812.76 643.64 o 11 5 0 11917.97 11686.09 628.53 o 13 5 0 1096.41 1156.10 618.17 o 15 5 0 1711.96 2705.28 841.01 o 17 5 0 5345.78 4317.81 1935.16 o 0 6 0 16918.22 15623.87 450.36 o 2 6 0 26253.02 25239.12 409.83 o 4 6 0 15045.05 15363.75 440.03 o 6 6 0 39877.99 38752.64 641.48 o 8 6 0 89562.03 84691.60 877.43 o 10 6 0 40510.43 40262.59 776.79 o 12 6 0 12.89 -200.86 595.31 o 14 6 0 9714.76 10641.62 917.35 o 16 6 0 11707.78 13243.69 1301.79 o 18 6 0 6066.27 5196.36 2019.51 o 1 7 0 9593.64 9712.00 352.79 o 3 7 0 119.05 199.17 338.44 o 5 7 0 10717.14 10288.77 576.01 o 7 7 0 241.22 254.94 511.28 o 9 7 0 492.30 607.03 541.26 o 11 7 0 78.95 396.00 595.13 o 13 7 0 481.66 394.21 753.93 o 15 7 0 38.32 272.59 1166.21 o 17 7 0 566.34 885.14 1317.31 o 0 8 0 47756.41 46990.70 666.21 o 2 8 0 4194.54 3792.41 380.79 o 4 8 0 587.01 799.07 378.03 o 6 8 0 14455.37 15267.01 539.19 o 8 8 0 11177.36 11234.53 631.42 o 10 8 0 394.47 585.31 509.58 o 12 8 0 7097.33 6594.28 681.78 o 14 8 0 1399.60 1625.03 1142.66 o 16 8 0 2471.68 2901.18 1303.12 o 1 9 0 11069.24 10934.43 405.03 o 3 9 0 1869.44 1978.40 402.79 o 5 9 0 5657.22 5254.46 496.77 o 7 9 0 1930.87 1915.58 568.91 o 9 9 0 501.61 1287.00 613.00 o 11 9 0 1188.46 1100.67 665.14 o 13 9 0 759.07 464.98 895.87 o 15 9 0 41.16 -424.05 1836.77 o 17 9 0 2545.00 2842.41 1409.16 o 0 10 0 21.98 375.67 594.23 o 2 10 0 33.69 55.97 415.72 o 4 10 0 2937.05 2689.28 453.57 o 6 10 0 512.28 585.50 505.95 o 8 10 0 3.83 499.45 669.42 o 10 10 0 563.99 1206.54 667.34 o 12 10 0 197.79 1503.92 1133.12 o 14 10 0 285.26 1360.80 1246.12 o 16 10 0 683.38 1217.66 1381.07 o 1 11 0 17882.79 17597.23 534.77 o 3 11 0 751.19 606.36 460.90 o 5 11 0 1543.32 1216.41 476.95 o 7 11 0 10475.03 10262.68 667.93 o 9 11 0 693.56 674.74 663.15 o 11 11 0 3636.92 4069.86 1155.81 o 13 11 0 52.44 1124.07 1241.45 o 15 11 0 3243.18 2251.50 1428.32 o 0 12 0 12865.61 13765.87 803.62 o 2 12 0 18864.40 18192.57 583.61 o 4 12 0 623.48 357.79 499.18 o 6 12 0 11078.79 10704.05 695.61 o 8 12 0 4778.23 5201.03 689.17 o 10 12 0 8614.10 9280.68 934.27 o 12 12 0 436.11 1613.48 1242.93 o 14 12 0 686.08 398.82 1360.36 o 1 13 0 3376.79 4124.84 608.29 o 3 13 0 42.15 674.68 522.35 o 5 13 0 89.32 159.41 534.27 o 7 13 0 991.75 1563.13 694.55 o 9 13 0 226.78 895.62 898.29 o 11 13 0 1075.64 1608.59 1965.62 o 13 13 0 140.15 1355.72 1380.73 o 0 14 0 11318.99 11859.16 1038.49 o 2 14 0 7489.26 7832.80 596.26 o 4 14 0 1554.58 1906.39 569.73 o 6 14 0 1086.58 865.28 757.19 o 8 14 0 12544.81 11722.46 1022.36 o 10 14 0 4297.21 4780.79 1319.85 o 12 14 0 1620.07 2466.02 1426.32 o 1 15 0 356.70 632.13 709.42 o 3 15 0 257.34 876.40 595.01 o 5 15 0 134.30 297.05 701.42 o 7 15 0 1865.21 2402.22 970.12 o 9 15 0 81.83 84.78 1308.63 o 11 15 0 661.35 1768.66 1395.59 o 0 16 0 19.43 627.98 1099.02 o 2 16 0 1054.72 716.98 773.78 o 4 16 0 4.03 806.09 739.27 o 6 16 0 408.53 1050.32 858.31 o 8 16 0 116.42 206.38 1325.92 o 10 16 0 112.45 -314.59 1409.84 o 1 17 0 2014.11 2670.41 845.73 o 3 17 0 1795.36 1716.08 1031.29 o 5 17 0 38.51 1263.62 889.06 o 7 17 0 3189.42 3982.33 1117.77 o 9 17 0 7428.12 8916.22 1642.31 o 0 18 0 229.03 2014.82 1963.28 o 2 18 0 803.96 597.94 1092.90 o 4 18 0 140.29 594.41 1081.54 o 6 18 0 478.27 829.08 1393.48 o 1 19 0 1722.22 2025.95 1511.63 o 3 19 0 93.43 885.82 1180.62 o -19 1 1 2968.67 2252.91 1336.70 o -17 1 1 10399.91 9820.89 1248.53 o -15 1 1 10486.61 10564.58 753.67 o -13 1 1 306.59 93.50 627.34 o -11 1 1 3519.77 3703.50 598.07 o -9 1 1 25014.39 23977.09 699.07 o -7 1 1 81229.68 78842.16 1037.18 o -5 1 1 9332.41 9085.58 477.40 o -3 1 1 1956.82 2982.40 616.16 o 3 1 1 36053.52 37656.73 731.24 o 5 1 1 6612.23 6653.63 414.94 o 7 1 1 33049.35 32582.36 877.18 o 9 1 1 29752.52 27593.00 565.40 o 11 1 1 19503.95 19399.48 607.09 o 13 1 1 6828.95 6657.50 603.81 o 15 1 1 18446.78 17980.45 945.84 o 17 1 1 15534.49 16220.53 1265.12 o 19 1 1 5877.07 5668.11 1349.10 o -18 2 1 1328.97 692.42 1232.84 o -16 2 1 1878.89 2761.62 898.69 o -14 2 1 2146.67 1958.48 589.23 o -12 2 1 1670.72 2018.20 593.35 o -10 2 1 13483.86 13239.26 728.39 o -8 2 1 14916.21 15100.13 510.82 o -6 2 1 1703.99 1954.34 383.19 o -4 2 1 456.04 442.32 369.23 o -2 2 1 7639.00 7712.54 356.11 o 2 2 1 5691.31 6907.34 264.77 o 4 2 1 7724.40 8603.44 357.04 o 6 2 1 2815.05 2704.00 383.85 o 8 2 1 14354.73 13526.65 488.46 o 10 2 1 8946.29 9026.61 470.39 o 12 2 1 1574.34 1669.60 502.36 o 14 2 1 6985.21 7819.87 690.74 o 16 2 1 6338.06 5861.92 917.17 o 18 2 1 938.47 1513.62 1221.23 o -19 3 1 1401.93 1893.73 1360.93 o -17 3 1 235.24 338.80 1186.74 o -15 3 1 1811.90 3178.43 842.78 o -13 3 1 15119.29 15707.45 715.09 o -11 3 1 7769.22 7346.59 582.75 o -9 3 1 80.22 172.07 464.89 o -7 3 1 10487.50 10775.81 463.15 o -5 3 1 12009.45 12347.32 478.46 o -3 3 1 48552.54 50729.47 486.40 o -1 3 1 34743.44 35554.23 283.91 o 1 3 1 52450.61 59242.69 365.45 o 3 3 1 26818.81 28217.83 523.04 o 5 3 1 33789.77 33114.21 493.36 o 7 3 1 2562.29 2420.33 415.17 o 9 3 1 7934.08 7958.01 502.50 o 11 3 1 5752.68 6630.96 574.27 o 13 3 1 1666.32 2363.91 635.81 o 15 3 1 4102.00 4307.95 722.62 o 17 3 1 711.76 744.92 1112.78 o 19 3 1 1987.31 1590.77 1984.36 o -18 4 1 2866.58 3835.38 1307.91 o -16 4 1 1456.68 2378.11 894.30 o -14 4 1 217.02 261.94 788.70 o -12 4 1 14229.43 13312.57 661.08 o -10 4 1 6362.26 6929.30 553.02 o -8 4 1 8383.84 8267.22 486.44 o -6 4 1 8548.15 9130.31 506.87 o -4 4 1 14878.07 17195.14 443.46 o -2 4 1 297031.41 283091.31 860.51 o 0 4 1 10519.76 11239.75 255.92 o 2 4 1 21404.43 22366.26 346.12 o 4 4 1 3897.76 3995.91 416.42 o 6 4 1 30028.71 30016.66 528.13 o 8 4 1 18135.71 18092.58 530.80 o 10 4 1 2875.95 2823.81 536.79 o 12 4 1 2575.46 2473.52 613.91 o 14 4 1 3314.93 3214.10 677.39 o 16 4 1 1130.35 1053.84 1064.29 o 18 4 1 2784.81 4458.38 1881.28 o -17 5 1 1709.19 2301.38 988.10 o -15 5 1 12359.18 12839.62 954.65 o -13 5 1 8880.77 9142.42 825.22 o -11 5 1 9810.26 9742.47 614.19 o -9 5 1 22972.19 22488.74 626.29 o -7 5 1 24514.22 23686.02 647.38 o -5 5 1 36729.85 36521.67 500.75 o -3 5 1 794.25 876.67 323.79 o -1 5 1 20417.45 19607.69 328.92 o 1 5 1 11452.70 10078.72 333.12 o 3 5 1 23205.65 22031.89 391.50 o 5 5 1 16200.08 16900.16 509.64 o 7 5 1 10900.71 10631.96 480.99 o 9 5 1 33516.66 32345.30 673.46 o 11 5 1 9047.96 8990.32 612.27 o 13 5 1 199.60 741.20 627.53 o 15 5 1 118.22 1356.14 829.13 o 17 5 1 3018.27 3258.85 1876.59 o -18 6 1 2084.53 1846.14 2047.62 o -16 6 1 1184.03 1847.81 927.42 o -14 6 1 36.25 436.89 801.46 o -12 6 1 13.12 540.37 595.30 o -10 6 1 4305.58 4460.79 577.23 o -8 6 1 8817.80 8498.87 639.01 o -6 6 1 110.80 340.44 385.75 o -4 6 1 3288.35 3496.11 372.06 o -2 6 1 17714.00 17709.10 351.37 o 0 6 1 1108.13 798.38 266.71 o 2 6 1 49.78 282.12 320.85 o 4 6 1 1961.15 1979.62 377.60 o 6 6 1 9699.87 9879.15 511.81 o 8 6 1 5828.22 5582.74 526.78 o 10 6 1 13724.73 14156.67 630.32 o 12 6 1 530.61 403.43 608.87 o 14 6 1 5204.14 5861.35 834.61 o 16 6 1 303.98 2487.21 1192.84 o 18 6 1 1510.98 1281.52 2012.48 o -17 7 1 11472.43 12096.98 1422.65 o -15 7 1 8205.71 9101.95 1257.42 o -13 7 1 82.85 158.99 786.16 o -11 7 1 76.55 527.90 577.10 o -9 7 1 46797.34 46506.52 1048.25 o -7 7 1 35112.48 33621.59 794.29 o -5 7 1 6082.51 6665.73 425.95 o -3 7 1 6991.99 6811.23 366.86 o -1 7 1 58224.00 55718.42 641.27 o 1 7 1 20197.33 19992.38 423.28 o 3 7 1 5306.72 5325.33 376.89 o 5 7 1 841.65 927.90 469.31 o 7 7 1 30302.55 29413.04 684.50 o 9 7 1 38600.71 37054.61 665.17 o 11 7 1 8900.60 9038.18 639.96 o 13 7 1 2170.82 2087.53 831.19 o 15 7 1 6110.27 6292.52 1221.31 o 17 7 1 5262.73 4345.92 2035.91 o -16 8 1 922.82 2533.68 1349.28 o -14 8 1 1107.10 2027.56 1186.24 o -12 8 1 3477.00 2955.94 804.75 o -10 8 1 337.59 881.32 507.16 o -8 8 1 7399.73 7640.77 586.27 o -6 8 1 993.57 999.96 457.15 o -4 8 1 209.25 264.04 371.69 o -2 8 1 29572.21 29246.56 447.88 o 0 8 1 10329.02 10299.40 369.99 o 2 8 1 221.12 451.79 362.34 o 4 8 1 16167.20 16514.31 460.16 o 6 8 1 21169.09 20722.51 647.30 o 8 8 1 8384.28 9113.86 709.88 o 10 8 1 1686.70 1866.73 530.13 o 12 8 1 1367.73 1620.89 691.53 o 14 8 1 1960.71 1385.88 1167.13 o 16 8 1 2068.69 2632.65 1282.19 o -17 9 1 786.33 1816.12 1424.68 o -15 9 1 295.21 1227.14 1272.01 o -13 9 1 317.96 403.92 1158.70 o -11 9 1 3327.86 3499.28 668.78 o -9 9 1 20.17 263.54 579.00 o -7 9 1 3860.45 4508.23 513.40 o -5 9 1 24887.64 24202.36 921.55 o -3 9 1 12027.90 11829.14 442.67 o -1 9 1 1494.56 1670.20 363.00 o 1 9 1 3473.41 3204.43 403.15 o 3 9 1 16676.09 16996.71 482.69 o 5 9 1 1552.94 1499.36 439.78 o 7 9 1 1215.09 1120.33 591.49 o 9 9 1 113.59 452.01 499.64 o 11 9 1 12101.05 12880.94 754.36 o 13 9 1 7578.95 7779.21 962.34 o 15 9 1 232.07 763.00 1263.63 o 17 9 1 236.70 713.04 1407.47 o -16 10 1 293.73 696.70 1397.35 o -14 10 1 2470.46 2244.88 1296.50 o -12 10 1 300.82 67.01 1143.24 o -10 10 1 147.40 406.93 633.73 o -8 10 1 3464.72 4197.83 602.41 o -6 10 1 12.45 173.49 497.70 o -4 10 1 270.45 693.83 427.31 o -2 10 1 8.22 234.06 411.60 o 0 10 1 43.97 491.95 404.91 o 2 10 1 4622.54 4135.12 450.32 o 4 10 1 69.70 283.36 442.45 o 6 10 1 148.72 75.22 575.91 o 8 10 1 7752.81 7805.61 669.57 o 10 10 1 363.74 619.59 672.79 o 12 10 1 17.52 669.77 894.45 o 14 10 1 214.17 292.75 1277.87 o 16 10 1 810.60 1644.66 2010.13 o -15 11 1 337.92 2589.64 1382.86 o -13 11 1 3610.91 5212.48 1438.49 o -11 11 1 256.96 1513.84 1128.03 o -9 11 1 724.72 1289.42 778.48 o -7 11 1 2439.72 2654.31 559.19 o -5 11 1 2525.05 2955.56 523.04 o -3 11 1 113.93 4.11 444.13 o -1 11 1 78.20 238.38 417.21 o 1 11 1 3039.97 3330.61 519.57 o 3 11 1 12643.38 12512.01 528.81 o 5 11 1 26.05 252.52 484.73 o 7 11 1 79.40 306.00 633.02 o 9 11 1 1628.29 2487.37 694.72 o 11 11 1 928.95 1360.52 749.05 o 13 11 1 1874.55 2521.46 1247.17 o 15 11 1 4.94 720.27 1357.52 o -14 12 1 48.34 1179.49 1382.12 o -12 12 1 647.82 1716.94 1272.27 o -10 12 1 3143.44 5055.29 1214.18 o -8 12 1 6104.73 7167.93 840.74 o -6 12 1 2898.86 3217.90 573.43 o -4 12 1 7.88 195.93 491.31 o -2 12 1 11233.35 11078.52 542.24 o 0 12 1 33314.65 34530.66 725.28 o 2 12 1 7887.56 8156.23 541.50 o 4 12 1 1544.99 1389.18 517.88 o 6 12 1 5078.22 5500.11 686.11 o 8 12 1 443.53 869.75 688.07 o 10 12 1 2892.78 3468.15 774.50 o 12 12 1 108.92 810.85 1261.87 o 14 12 1 595.06 1205.38 1347.26 o -13 13 1 106.93 84.42 1348.16 o -11 13 1 7937.82 7985.15 1362.37 o -9 13 1 11165.99 12120.23 1265.49 o -7 13 1 7618.25 8446.14 782.42 o -5 13 1 342.92 541.86 568.96 o -3 13 1 5884.22 6286.47 553.22 o -1 13 1 18050.24 18928.94 655.51 o 1 13 1 33680.91 33449.35 763.34 o 3 13 1 2113.56 2180.55 541.82 o 5 13 1 3498.88 3465.61 571.38 o 7 13 1 7264.33 7399.27 751.82 o 9 13 1 11591.05 12186.19 1008.90 o 11 13 1 3553.79 4229.69 1289.10 o 13 13 1 282.93 887.12 1368.26 o -12 14 1 510.39 1280.17 1381.64 o -10 14 1 526.17 1928.98 1294.84 o -8 14 1 920.78 1305.91 932.89 o -6 14 1 2272.04 1979.73 756.50 o -4 14 1 1472.76 1895.11 571.04 o -2 14 1 385.10 1207.43 603.96 o 0 14 1 374.15 752.87 617.03 o 2 14 1 378.44 555.21 604.12 o 4 14 1 1016.78 1594.74 579.84 o 6 14 1 469.36 1051.80 728.12 o 8 14 1 585.43 866.32 957.21 o 10 14 1 14.17 149.11 1290.84 o 12 14 1 506.32 546.99 1381.38 o -11 15 1 21.67 599.00 1385.52 o -9 15 1 1547.18 1231.49 1288.48 o -7 15 1 417.18 115.00 815.73 o -5 15 1 126.58 1199.93 776.56 o -3 15 1 174.62 381.30 761.45 o -1 15 1 848.49 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