#------------------------------------------------------------------------------ #$Date: 2012-01-03 14:54:16 +0200 (Tue, 03 Jan 2012) $ #$Revision: 31968 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/83/2018325.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_2018325_Fobs loop_ _publ_author_name 'Lukashuk, Liliana V.' 'Lysenko, Andrey B.' 'Krautscheid, Harald' 'Domasevitch, Konstantin V.' _publ_section_title ; New organic--inorganic frameworks incorporating iso- and heteropolymolybdate units and a 3,3',5,5'-tetramethyl-4,4'-bi-1H-pyrazole-2,2'-diium multiple hydrogen-bond donor ; _journal_coeditor_code KU3054 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m378 _journal_page_last m383 _journal_volume 67 _journal_year 2011 _space_group_IT_number 5 _symmetry_space_group_name_Hall 'C 2y' _symmetry_space_group_name_H-M 'C 1 2 1' _cell_angle_alpha 90.000 _cell_angle_beta 110.270 _cell_angle_gamma 90.000 _cell_length_a 22.5418 _cell_length_b 20.4965 _cell_length_c 12.5203 _exptl_crystal_F_000 4344.00 _reflns_d_resolution_high 0.7548 _[local]_cod_data_source_file ku3054IIsup3.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' ip699 in C2' _shelx_refln_list_code 4 _shelx_f_calc_maximum 1105.85 _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' 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 -27 0 151.61 579.79 1526.65 o 3 -27 0 90.74 -50.46 1513.79 o 0 -26 0 549.55 1423.75 1640.43 o 2 -26 0 1429.83 1733.90 982.64 o 4 -26 0 2289.98 1790.11 770.66 o 6 -26 0 5229.57 5094.31 784.69 o 1 -25 0 7.81 -254.67 841.85 o 3 -25 0 452.05 704.27 736.03 o 5 -25 0 5391.53 5486.57 845.84 o 7 -25 0 4936.40 4129.37 767.11 o 9 -25 0 1134.45 1141.98 843.22 o 0 -24 0 38732.79 41389.75 1564.25 o 2 -24 0 19437.59 19256.21 649.43 o 4 -24 0 1380.36 783.78 787.89 o 6 -24 0 13068.20 13096.30 752.50 o 8 -24 0 12988.98 14702.20 1006.38 o 10 -24 0 2407.13 2340.71 834.20 o 12 -24 0 3702.46 3678.44 863.65 o 1 -23 0 1416.96 1915.98 676.53 o 3 -23 0 3476.29 3402.47 695.41 o 5 -23 0 3243.03 2971.92 605.92 o 7 -23 0 4360.07 4052.04 690.44 o 9 -23 0 7235.64 7621.55 737.75 o 11 -23 0 6521.83 6001.52 979.70 o 13 -23 0 1669.35 1677.28 837.76 o 0 -22 0 38638.46 39743.38 1531.60 o 2 -22 0 417.27 803.30 774.38 o 4 -22 0 60449.92 64260.92 1890.57 o 6 -22 0 10086.27 9640.60 635.31 o 8 -22 0 24047.15 24188.82 1146.47 o 10 -22 0 570.38 519.87 595.73 o 12 -22 0 14972.71 16718.13 995.06 o 14 -22 0 390.57 142.38 947.96 o 16 -22 0 8372.83 7951.62 1007.73 o 1 -21 0 3842.16 3565.24 555.14 o 3 -21 0 356.06 718.20 494.74 o 5 -21 0 34461.50 34676.95 721.14 o 7 -21 0 33422.45 34551.20 878.31 o 9 -21 0 5434.15 5742.01 774.35 o 11 -21 0 393.47 149.50 769.58 o 13 -21 0 16022.16 15502.48 800.24 o 15 -21 0 12829.39 12985.87 860.07 o 17 -21 0 7814.63 6780.30 770.01 o 0 -20 0 81.12 414.56 1048.77 o 2 -20 0 31250.22 30050.16 710.38 o 4 -20 0 67233.57 67788.70 1536.67 o 6 -20 0 19254.56 18493.04 635.97 o 8 -20 0 303.04 483.38 440.71 o 10 -20 0 9346.84 9568.73 626.94 o 12 -20 0 22372.79 22339.93 702.95 o 14 -20 0 11805.76 11197.16 656.15 o 16 -20 0 197.76 531.42 795.21 o 18 -20 0 333.24 392.48 724.05 o 1 -19 0 11455.75 12311.33 812.92 o 3 -19 0 8145.12 8384.71 486.80 o 5 -19 0 14986.00 15927.60 613.38 o 7 -19 0 6348.48 7117.05 521.49 o 9 -19 0 153.30 294.59 615.92 o 11 -19 0 3748.13 4078.22 553.04 o 13 -19 0 1456.82 1266.09 593.40 o 15 -19 0 787.70 752.55 596.12 o 17 -19 0 1909.46 2816.92 802.34 o 19 -19 0 1964.40 1330.51 818.77 o 0 -18 0 18074.49 19174.66 1197.18 o 2 -18 0 1499.05 1690.85 752.41 o 4 -18 0 9722.47 10038.01 660.40 o 6 -18 0 2290.59 2436.46 493.02 o 8 -18 0 31545.61 31950.51 724.73 o 10 -18 0 3032.09 2720.48 627.20 o 12 -18 0 34719.99 34712.66 695.28 o 14 -18 0 1246.94 1246.89 656.96 o 16 -18 0 12650.71 14255.99 716.02 o 18 -18 0 1837.47 1246.76 796.51 o 20 -18 0 21751.44 22053.71 1634.97 o 1 -17 0 11901.77 12378.58 578.61 o 3 -17 0 15847.59 16497.22 612.62 o 5 -17 0 11553.44 11742.05 599.75 o 7 -17 0 34599.07 36178.54 769.11 o 9 -17 0 57724.13 57445.79 1165.80 o 11 -17 0 18982.18 19184.69 698.13 o 13 -17 0 11719.43 11410.00 592.44 o 15 -17 0 3711.43 3715.45 661.74 o 17 -17 0 20717.58 21337.83 842.45 o 19 -17 0 2425.89 2118.11 717.49 o 21 -17 0 2351.52 1684.09 821.96 o 0 -16 0 13522.79 12448.69 748.98 o 2 -16 0 13216.14 12631.67 593.52 o 4 -16 0 20671.65 20602.84 692.97 o 6 -16 0 3022.16 2932.39 451.85 o 8 -16 0 33019.23 33898.81 768.45 o 10 -16 0 6714.65 7134.93 648.43 o 12 -16 0 8344.34 8518.43 566.08 o 14 -16 0 6136.74 5781.17 509.15 o 16 -16 0 59285.05 61461.88 1383.16 o 18 -16 0 25465.44 23485.41 2181.42 o 20 -16 0 3508.23 2967.86 803.39 o 22 -16 0 4338.88 3313.83 835.32 o 1 -15 0 23405.84 22848.30 747.13 o 3 -15 0 8404.23 8886.98 656.23 o 5 -15 0 25221.26 24993.63 547.95 o 7 -15 0 35401.53 34422.19 804.60 o 9 -15 0 68343.52 68582.43 922.77 o 11 -15 0 21786.86 20357.32 625.53 o 13 -15 0 1851.60 2559.24 614.49 o 15 -15 0 6885.24 6836.52 562.49 o 17 -15 0 6191.87 6051.98 671.73 o 19 -15 0 12238.67 13070.31 803.20 o 21 -15 0 197.34 613.06 783.65 o 23 -15 0 8180.24 7196.88 967.53 o 0 -14 0 65630.52 62809.37 1213.01 o 2 -14 0 6220.53 6841.23 487.97 o 4 -14 0 115220.30 117919.58 2707.88 o 6 -14 0 12539.68 12582.63 506.70 o 8 -14 0 30201.95 31252.30 656.29 o 10 -14 0 642.84 671.84 384.08 o 12 -14 0 40258.07 43650.62 800.52 o 14 -14 0 14490.02 14957.96 673.34 o 16 -14 0 8340.86 7796.03 573.81 o 18 -14 0 19945.39 20773.22 673.42 o 20 -14 0 6521.28 6397.68 703.14 o 22 -14 0 6505.45 5785.60 964.56 o 1 -13 0 10145.24 9545.56 569.11 o 3 -13 0 37805.14 39255.80 974.07 o 5 -13 0 143557.31 146856.50 4730.75 o 7 -13 0 58954.97 56673.62 709.82 o 9 -13 0 8953.30 8671.19 539.04 o 11 -13 0 20943.38 21573.90 556.93 o 13 -13 0 92090.76 94392.01 2895.50 o 15 -13 0 34077.07 34205.73 924.05 o 17 -13 0 15797.85 16328.92 838.98 o 19 -13 0 9114.85 8981.12 1090.32 o 21 -13 0 17623.09 16924.46 862.05 o 23 -13 0 4137.75 5333.73 963.67 o 0 -12 0 116060.16 120278.91 1747.29 o 2 -12 0 20257.98 21911.70 798.45 o 4 -12 0 52206.14 53030.50 1160.56 o 6 -12 0 7054.79 6907.21 442.02 o 8 -12 0 50628.47 47666.35 1278.47 o 10 -12 0 512.58 846.62 427.44 o 12 -12 0 63101.66 62657.66 927.77 o 14 -12 0 92304.66 92292.40 1065.16 o 16 -12 0 11323.30 11461.63 813.92 o 18 -12 0 106.65 -126.19 618.08 o 20 -12 0 1765.81 2357.50 764.28 o 22 -12 0 4024.25 3317.33 687.41 o 24 -12 0 897.20 1322.00 945.00 o 1 -11 0 3745.79 4074.88 625.43 o 3 -11 0 47588.29 48353.19 914.47 o 5 -11 0 83463.91 83286.09 857.22 o 7 -11 0 9553.77 9361.67 452.91 o 9 -11 0 8745.31 9682.93 492.24 o 11 -11 0 4083.20 4074.14 636.56 o 13 -11 0 47386.76 46712.99 979.02 o 15 -11 0 21393.28 20290.27 741.54 o 17 -11 0 656.56 650.41 624.31 o 19 -11 0 65.96 268.85 527.14 o 21 -11 0 11008.20 8782.73 808.99 o 23 -11 0 6690.09 6947.70 924.15 o 25 -11 0 372.44 467.68 952.67 o 0 -10 0 15871.90 14785.66 1036.90 o 2 -10 0 3737.61 4863.06 872.16 o 4 -10 0 67312.91 64835.77 795.10 o 6 -10 0 986.51 905.49 390.49 o 8 -10 0 94549.34 98037.73 906.06 o 10 -10 0 49118.66 47975.52 1098.24 o 12 -10 0 15465.36 16220.72 629.30 o 14 -10 0 16412.99 14970.29 1362.41 o 16 -10 0 3061.11 3170.48 641.03 o 18 -10 0 12428.41 11828.47 613.83 o 20 -10 0 32459.39 34207.88 922.98 o 22 -10 0 15723.23 16295.23 1005.80 o 24 -10 0 1076.38 1193.87 932.31 o 26 -10 0 6886.22 4991.54 1423.75 o 1 -9 0 768.13 3025.33 1877.39 o 3 -9 0 15244.85 15551.00 599.63 o 5 -9 0 7326.56 6440.25 547.33 o 7 -9 0 131966.33 133654.92 1049.92 o 9 -9 0 239893.09 242942.61 4660.09 o 11 -9 0 15782.07 16384.31 636.02 o 13 -9 0 20777.73 19930.71 933.50 o 15 -9 0 7713.29 7914.02 562.52 o 17 -9 0 8225.74 8350.63 671.79 o 19 -9 0 7937.24 8511.88 674.20 o 21 -9 0 5904.89 6417.34 785.13 o 23 -9 0 2213.57 2496.84 680.93 o 25 -9 0 5952.55 5822.52 979.77 o 0 -8 0 388999.34 367248.09 3164.11 o 2 -8 0 103719.40 102576.90 1210.57 o 4 -8 0 37069.63 35430.25 642.86 o 6 -8 0 2518.68 2316.80 460.00 o 8 -8 0 227336.38 227595.56 7032.69 o 10 -8 0 69611.38 70130.85 1674.07 o 12 -8 0 42781.86 40453.55 1718.10 o 14 -8 0 363.15 318.35 503.28 o 16 -8 0 39588.21 38827.82 752.81 o 18 -8 0 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874.34 o 24 -6 0 12582.20 11805.95 821.45 o 26 -6 0 2984.48 2944.08 1168.33 o 1 -5 0 9721.46 9150.14 657.51 o 3 -5 0 25450.18 26548.78 701.20 o 5 -5 0 21847.83 19926.56 706.53 o 7 -5 0 38724.84 38984.57 1936.76 o 9 -5 0 43872.65 41754.61 2305.81 o 11 -5 0 16264.21 15722.24 643.41 o 13 -5 0 88681.08 92041.22 1113.08 o 15 -5 0 213.58 484.15 614.60 o 17 -5 0 56594.56 55967.89 846.39 o 19 -5 0 7437.35 7397.74 654.54 o 21 -5 0 70555.64 73043.54 3823.06 o 23 -5 0 9185.90 7983.47 812.06 o 25 -5 0 9566.74 8039.16 963.68 o 27 -5 0 2234.85 2911.76 1174.07 o 0 -4 0 430149.31 434974.81 4667.02 o 2 -4 0 151844.78 156393.13 1621.88 o 4 -4 0 36768.84 36828.40 1431.67 o 6 -4 0 35004.75 29919.25 876.31 o 8 -4 0 100184.08 92549.22 1305.02 o 10 -4 0 2025.28 3150.28 475.61 o 12 -4 0 122198.84 128520.11 1230.55 o 14 -4 0 76977.03 80040.28 3752.81 o 16 -4 0 38520.88 37923.84 971.60 o 18 -4 0 10478.15 10115.70 684.50 o 20 -4 0 30667.73 29772.93 716.89 o 22 -4 0 28213.88 25552.96 699.04 o 24 -4 0 509.82 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672.62 o 15 1 0 15534.53 15092.53 705.53 o 17 1 0 7028.73 7533.89 647.32 o 19 1 0 58263.81 57780.05 860.83 o 21 1 0 3302.87 3439.72 770.09 o 23 1 0 15940.98 16460.18 740.30 o 25 1 0 61.17 321.90 747.85 o 27 1 0 16801.57 18137.90 1265.94 o 2 2 0 62875.05 69401.77 1600.98 o 4 2 0 210485.53 209622.06 3495.57 o 6 2 0 25504.42 24201.71 753.89 o 8 2 0 68420.71 70264.57 1859.09 o 10 2 0 11115.52 12052.24 713.20 o 12 2 0 22650.34 22442.88 829.62 o 14 2 0 24878.48 24336.20 619.76 o 16 2 0 8641.12 9377.22 657.97 o 18 2 0 60002.69 59278.78 2911.82 o 20 2 0 14931.16 13970.37 1133.36 o 22 2 0 6254.74 5952.79 651.57 o 24 2 0 218.98 557.65 757.21 o 26 2 0 3446.17 3443.61 934.44 o 1 3 0 2003.76 2117.98 549.01 o 3 3 0 24983.83 24494.65 976.71 o 5 3 0 71163.75 69551.51 1202.89 o 7 3 0 7327.29 6467.58 527.51 o 9 3 0 3090.50 3172.03 645.86 o 11 3 0 15281.00 15355.86 641.08 o 13 3 0 75746.19 76738.08 1120.01 o 15 3 0 37090.92 36576.34 1221.42 o 17 3 0 29892.93 30190.43 1927.36 o 19 3 0 969.40 956.70 612.09 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