#------------------------------------------------------------------------------ #$Date: 2012-01-03 14:54:16 +0200 (Tue, 03 Jan 2012) $ #$Revision: 31968 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/24/2232498.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_2232498_Fobs loop_ _publ_author_name 'Smith, Graham' 'Wermuth, Urs D.' _publ_section_title ; Poly[tetra-\m-aqua-diaquatetrakis[\m-(E)-2-nitrocinnamato]tetrarubidium] ; _journal_coeditor_code WM2542 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1594 _journal_page_last m1595 _journal_volume 67 _journal_year 2011 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 89.545 _cell_angle_beta 88.673 _cell_angle_gamma 84.868 _cell_length_a 7.0231 _cell_length_b 7.7707 _cell_length_c 41.1902 _exptl_crystal_F_000 1208.00 _reflns_d_resolution_high 0.8107 _[local]_cod_data_source_file wm2542Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' gs10gs24_TNCARB' _shelx_refln_list_code 4 _shelx_f_calc_maximum 402.31 _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 2 0 0 161850.27 163641.48 973.28 o 3 0 0 30.94 65.31 31.90 o 4 0 0 1831.92 1952.37 60.62 o 5 0 0 248.83 276.13 43.59 o 6 0 0 10794.62 10328.62 163.89 o 7 0 0 3.33 -56.21 140.91 o 8 0 0 4755.39 5124.10 206.81 o -8 1 0 197.10 202.70 175.15 o -7 1 0 1691.33 1824.64 155.45 o -6 1 0 3010.12 3274.68 100.99 o -5 1 0 442.98 539.59 47.66 o -4 1 0 6407.06 6357.92 128.71 o -3 1 0 2172.50 2139.09 41.33 o -2 1 0 18029.23 17756.48 61.77 o -1 1 0 40960.15 41397.24 400.68 o 1 1 0 37083.08 37926.03 318.78 o 2 1 0 14400.20 15124.14 217.31 o 3 1 0 4959.54 4756.02 153.44 o 4 1 0 6465.17 6322.28 123.62 o 5 1 0 126.06 220.71 37.49 o 6 1 0 4695.85 4811.84 165.39 o 7 1 0 1250.80 1206.09 148.15 o 8 1 0 216.40 289.53 173.03 o -8 2 0 3.09 104.76 154.69 o -7 2 0 651.07 779.77 135.45 o -6 2 0 52.98 151.70 70.58 o -5 2 0 5779.56 5706.43 104.76 o -4 2 0 404.30 489.97 38.92 o -3 2 0 12648.43 12422.72 106.35 o -2 2 0 2249.85 2471.05 53.72 o -1 2 0 2004.31 2069.73 32.07 o 0 2 0 17836.17 18766.21 134.58 o 1 2 0 5502.92 5465.07 62.81 o 2 2 0 11197.48 11412.13 84.12 o 3 2 0 30443.36 30707.96 207.41 o 4 2 0 2789.63 2618.43 80.90 o 5 2 0 11516.94 11467.59 150.78 o 6 2 0 1.89 111.13 118.18 o 7 2 0 783.71 842.25 150.56 o 8 2 0 357.46 513.13 176.50 o -7 3 0 295.84 289.24 92.72 o -6 3 0 334.31 365.49 78.14 o -5 3 0 46.69 70.21 79.65 o -4 3 0 4.43 11.71 13.84 o -3 3 0 824.74 811.02 26.49 o -2 3 0 1902.23 1945.78 42.39 o -1 3 0 242.19 270.44 23.53 o 0 3 0 1073.59 1053.35 25.42 o 1 3 0 1867.94 1897.02 34.39 o 2 3 0 2192.31 2186.40 38.45 o 3 3 0 878.66 803.52 70.21 o 4 3 0 722.21 739.48 65.25 o 5 3 0 98.09 109.52 74.04 o 6 3 0 138.56 366.10 128.01 o 7 3 0 412.80 410.88 143.14 o 8 3 0 12.07 867.88 497.76 o -7 4 0 890.86 906.38 111.98 o -6 4 0 212.21 227.02 90.85 o -5 4 0 3383.88 3489.73 93.76 o -4 4 0 34.97 152.87 58.80 o -3 4 0 1077.75 1040.25 35.83 o -2 4 0 2404.90 2442.79 35.89 o -1 4 0 6.37 45.57 22.19 o 0 4 0 5336.79 5255.04 44.32 o 1 4 0 1527.40 1415.30 52.50 o 2 4 0 976.16 1015.84 43.31 o 3 4 0 632.79 572.93 46.32 o 4 4 0 74.72 115.76 74.55 o 5 4 0 1012.09 1044.41 92.09 o 6 4 0 11.54 170.65 99.63 o 7 4 0 3.84 44.43 150.86 o 8 4 0 12.00 93.83 186.68 o -6 5 0 1540.19 1585.07 108.84 o -5 5 0 441.56 607.68 100.74 o -4 5 0 5850.12 5727.82 123.81 o -3 5 0 903.46 1175.08 112.06 o -2 5 0 8088.80 7682.28 131.01 o -1 5 0 739.51 646.99 52.44 o 0 5 0 0.17 -0.05 32.91 o 1 5 0 121.37 119.69 49.49 o 2 5 0 3967.67 3992.08 64.03 o 3 5 0 426.35 501.25 60.89 o 4 5 0 4150.67 4111.78 107.10 o 5 5 0 144.70 197.18 96.10 o 6 5 0 2762.13 2632.10 131.41 o 7 5 0 396.31 454.01 168.93 o -6 6 0 479.18 573.05 177.16 o -5 6 0 330.06 360.00 95.22 o -4 6 0 357.73 440.01 93.91 o -3 6 0 683.45 699.63 83.29 o -2 6 0 7961.09 8132.87 103.75 o -1 6 0 33.34 82.96 53.43 o 0 6 0 14538.63 14868.85 138.36 o 1 6 0 120.72 138.29 67.39 o 2 6 0 7195.71 7123.79 114.22 o 3 6 0 1161.60 1133.08 69.42 o 4 6 0 76.52 104.37 91.72 o 5 6 0 370.27 363.09 107.92 o 6 6 0 2233.93 2412.22 137.37 o 7 6 0 32.50 13.04 176.45 o -5 7 0 474.57 426.80 174.88 o -4 7 0 1500.66 1621.25 132.63 o -3 7 0 2738.32 2724.96 155.73 o -2 7 0 231.81 247.45 104.07 o -1 7 0 633.88 705.03 106.00 o 0 7 0 11.51 83.21 88.63 o 1 7 0 792.76 1012.88 82.53 o 2 7 0 28.80 69.93 82.93 o 3 7 0 805.74 909.59 99.64 o 4 7 0 1164.96 1213.51 115.04 o 5 7 0 47.51 174.61 122.62 o 6 7 0 1167.90 1194.82 145.36 o -4 8 0 521.59 567.09 178.08 o -3 8 0 2286.25 2268.39 182.25 o -2 8 0 19.69 134.71 116.72 o -1 8 0 229.48 211.28 116.80 o 0 8 0 27.30 20.13 87.66 o 1 8 0 459.04 512.23 92.24 o 2 8 0 742.15 639.79 105.70 o 3 8 0 2916.95 3206.17 174.71 o 4 8 0 389.56 680.39 250.49 o 5 8 0 1260.88 1257.12 185.26 o -2 9 0 129.46 265.91 179.91 o -1 9 0 65.10 86.22 119.63 o 0 9 0 554.36 647.83 160.90 o 1 9 0 148.79 128.48 107.71 o 2 9 0 422.25 565.54 134.14 o 3 9 0 59.19 152.91 167.97 o -3 -9 1 2.47 82.67 141.07 o -2 -9 1 1936.39 2055.65 168.53 o -1 -9 1 150.06 238.26 107.81 o 0 -9 1 2873.39 3179.02 159.31 o 1 -9 1 5.50 133.50 119.68 o 2 -9 1 2184.97 2268.79 191.80 o -5 -8 1 271.84 478.74 192.76 o -4 -8 1 3140.24 3303.60 306.38 o -3 -8 1 496.43 1285.99 632.51 o -2 -8 1 1314.71 1443.48 100.56 o -1 -8 1 389.18 420.87 91.74 o 0 -8 1 83.65 54.45 89.15 o 1 -8 1 2385.44 2150.83 116.39 o 2 -8 1 2051.49 2049.97 118.53 o 3 -8 1 1246.10 1224.94 134.24 o 4 -8 1 2165.67 2330.56 204.15 o -6 -7 1 48.39 283.06 138.68 o -5 -7 1 485.75 763.23 126.49 o -4 -7 1 109.48 247.92 108.37 o -3 -7 1 637.37 682.40 98.39 o -2 -7 1 1395.83 1387.17 93.50 o -1 -7 1 1807.54 1739.42 88.94 o 0 -7 1 286.85 186.41 87.64 o 1 -7 1 227.60 238.65 104.65 o 2 -7 1 159.71 194.60 102.10 o 3 -7 1 18.81 118.65 131.58 o 4 -7 1 74.02 218.87 119.34 o 5 -7 1 1012.36 1082.64 208.42 o -7 -6 1 411.30 189.61 178.59 o -6 -6 1 1033.30 1151.85 130.01 o -5 -6 1 214.41 208.89 107.16 o -4 -6 1 146.52 168.13 94.25 o -3 -6 1 2600.00 2446.07 81.94 o -2 -6 1 1236.04 1228.70 79.91 o -1 -6 1 7012.71 6844.68 121.50 o 0 -6 1 3120.14 3215.75 74.02 o 1 -6 1 18.87 46.85 53.69 o 2 -6 1 2126.28 2315.47 108.34 o 3 -6 1 2808.57 2858.40 104.20 o 4 -6 1 26.24 102.62 90.69 o 5 -6 1 1072.92 1022.37 100.59 o 6 -6 1 292.91 345.74 178.38 o -7 -5 1 42.32 354.03 166.92 o -6 -5 1 773.76 837.24 115.58 o -5 -5 1 2315.04 2413.25 109.95 o -4 -5 1 139.00 222.07 85.34 o -3 -5 1 9088.81 8924.07 124.05 o -2 -5 1 2431.19 2471.88 75.46 o -1 -5 1 2381.19 2233.87 63.17 o 0 -5 1 843.92 830.08 36.81 o 1 -5 1 112.71 142.12 42.68 o 2 -5 1 108.95 167.75 44.69 o 3 -5 1 6582.68 6367.53 157.10 o 4 -5 1 608.54 683.45 87.30 o 5 -5 1 2859.06 2831.55 116.89 o 6 -5 1 903.18 931.01 107.09 o -8 -4 1 445.88 543.88 187.46 o -7 -4 1 595.72 752.94 160.77 o -6 -4 1 6213.23 5830.11 155.11 o -5 -4 1 215.03 260.22 84.71 o -4 -4 1 8485.25 8302.95 118.98 o -3 -4 1 507.39 505.44 44.59 o -2 -4 1 3839.87 3835.61 72.50 o -1 -4 1 214.42 206.75 41.52 o 0 -4 1 169.97 155.38 27.61 o 1 -4 1 3508.39 3567.96 72.60 o 2 -4 1 8957.04 8685.97 111.60 o 3 -4 1 2812.37 2887.12 72.23 o 4 -4 1 6917.52 6671.50 94.68 o 5 -4 1 114.68 210.60 72.98 o 6 -4 1 2367.89 2413.50 104.47 o 7 -4 1 382.24 477.92 107.95 o -8 -3 1 7142.98 7146.18 241.33 o -7 -3 1 351.24 469.07 150.17 o -6 -3 1 4339.22 4649.93 164.48 o -5 -3 1 1180.55 1153.26 83.69 o -4 -3 1 291.06 241.64 61.74 o -3 -3 1 1057.91 1149.39 73.25 o -2 -3 1 10022.43 10332.03 190.37 o -1 -3 1 1144.46 1192.59 31.71 o 0 -3 1 103989.13 102758.12 571.77 o 1 -3 1 1056.34 1065.31 25.42 o 2 -3 1 28378.85 28346.57 104.56 o 3 -3 1 0.48 11.30 47.13 o 4 -3 1 327.06 357.07 66.69 o 5 -3 1 35.46 46.84 78.10 o 6 -3 1 2786.36 2894.57 94.17 o 7 -3 1 23.58 29.65 90.86 o -8 -2 1 213.50 153.86 174.81 o -7 -2 1 1875.65 2112.73 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o -3 2 1 1480.68 1619.08 36.52 o -2 2 1 25786.95 25285.35 232.35 o -1 2 1 5182.56 5143.90 32.34 o 0 2 1 2.17 7.54 15.53 o 1 2 1 10902.83 11516.98 102.65 o 2 2 1 13014.82 12579.08 88.31 o 3 2 1 99.99 244.15 54.83 o 4 2 1 7078.89 7222.85 129.59 o 5 2 1 6.25 160.76 66.94 o 6 2 1 5007.52 5028.76 159.85 o 7 2 1 394.24 438.13 145.80 o 8 2 1 288.50 262.83 170.76 o -7 3 1 656.17 631.76 93.79 o -6 3 1 1244.88 1311.71 82.48 o -5 3 1 3000.58 2923.07 101.21 o -4 3 1 1479.42 1337.07 39.05 o -3 3 1 2819.30 2679.88 90.53 o -2 3 1 35278.28 35738.93 248.07 o -1 3 1 13.09 38.43 22.78 o 0 3 1 87390.26 87281.41 578.24 o 1 3 1 183.26 205.66 26.70 o 2 3 1 20560.15 20575.73 181.79 o 3 3 1 1979.11 2135.07 66.58 o 4 3 1 143.39 189.11 61.38 o 5 3 1 291.88 377.17 75.38 o 6 3 1 5514.42 5447.87 228.79 o 7 3 1 6.12 58.62 143.97 o 8 3 1 3902.40 4432.83 216.47 o -7 4 1 750.73 897.14 111.14 o -6 4 1 1555.83 1425.35 98.02 o -5 4 1 27.00 85.09 64.21 o -4 4 1 5968.40 5834.28 90.80 o -3 4 1 6150.12 6131.13 67.75 o -2 4 1 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