#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/11/2011120.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_2011120_Fobs loop_ _publ_author_name 'Helgeson, Roger C.' 'Knobler, Carolyn B.' 'Maverick, Emily F.' 'Trueblood, Kenneth N.' _publ_section_title ; The lithium chloride complex of the anti isomer of the bridged spherand C~50~H~48~O~6~ ; _journal_issue 7 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 795 _journal_page_last 797 _journal_volume 56 _journal_year 2000 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _exptl_crystal_F_000 3408.00 _[local]_cod_data_source_file fr1274Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' abransm in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 573.37 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries 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 266253.59 274601.16 2139.45 o 6 0 0 6096.89 7010.85 117.08 o 8 0 0 30809.87 47514.84 390.28 o 10 0 0 22315.48 16554.97 219.98 o 12 0 0 7792.50 7787.86 184.50 o 14 0 0 1122.41 1096.33 117.08 o 16 0 0 38700.34 39357.99 408.02 o 18 0 0 571.60 628.00 99.34 o 20 0 0 225797.23 242573.34 1571.76 o 22 0 0 3883.55 4722.39 205.78 o 24 0 0 1167.84 1213.42 138.37 o 26 0 0 779.16 727.34 134.82 o 28 0 0 2034.97 3728.95 212.88 o 30 0 0 8482.41 9973.43 298.03 o 32 0 0 881.92 525.10 152.56 o 34 0 0 5583.78 5566.81 273.20 o 36 0 0 971.60 851.52 177.40 o 38 0 0 1116.79 1163.74 198.69 o 40 0 0 4537.11 4392.43 290.94 o 42 0 0 198.43 195.14 177.40 o 44 0 0 182.77 244.81 202.24 o 46 0 0 649.66 652.83 219.98 o 48 0 0 601.23 574.78 223.52 o 50 0 0 8.26 -188.04 216.43 o 52 0 0 13.70 -202.24 227.07 o 54 0 0 5.17 62.14 182.42 o 1 1 0 78860.00 61661.16 1844.71 o 3 1 0 3626.57 2159.00 85.53 o 5 1 0 34378.83 26377.35 412.68 o 7 1 0 11344.71 11989.30 395.42 o 9 1 0 36825.73 37540.72 926.75 o 11 1 0 39802.95 38097.57 736.13 o 13 1 0 830.93 890.76 104.92 o 15 1 0 24897.25 25425.25 237.72 o 17 1 0 1577.09 1580.52 146.79 o 19 1 0 26206.12 29938.26 989.36 o 21 1 0 3096.85 3168.31 331.18 o 23 1 0 1029.30 1173.54 167.45 o 25 1 0 1873.11 2055.43 386.93 o 27 1 0 1900.27 1935.44 124.17 o 29 1 0 130.29 94.58 91.55 o 31 1 0 4342.18 4647.32 507.36 o 33 1 0 74.43 159.57 102.77 o 35 1 0 2291.80 2426.83 170.38 o 37 1 0 1035.05 858.40 136.71 o 39 1 0 874.70 1215.02 140.43 o 41 1 0 18.08 4.52 124.02 o 43 1 0 8.56 -59.81 124.17 o 45 1 0 66.20 56.38 136.58 o 47 1 0 36.14 29.09 126.29 o 49 1 0 8.74 104.94 131.37 o 51 1 0 2.25 -26.09 175.54 o 53 1 0 13.13 -56.77 173.11 o 55 1 0 31.27 24.84 244.81 o 0 2 0 324833.13 331672.44 2712.47 o 2 2 0 43380.89 57627.75 1624.30 o 4 2 0 45887.77 46087.59 557.41 o 6 2 0 49492.77 43793.95 692.88 o 8 2 0 23574.21 28257.21 557.69 o 10 2 0 833.09 907.74 150.60 o 12 2 0 165.68 172.58 31.59 o 14 2 0 1032.20 1116.82 69.78 o 16 2 0 6810.38 5374.26 230.01 o 18 2 0 5707.21 6269.70 209.45 o 20 2 0 28339.02 29477.32 1211.24 o 22 2 0 4004.98 3653.26 85.37 o 24 2 0 3872.34 3679.99 144.01 o 26 2 0 2177.11 2324.93 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1481.34 76.86 o 14 6 0 16499.69 17032.93 432.73 o 16 6 0 0.48 28.67 54.42 o 18 6 0 0.17 54.84 58.81 o 20 6 0 123.01 90.01 59.12 o 22 6 0 899.16 682.33 70.10 o 24 6 0 771.97 640.43 167.97 o 26 6 0 352.71 368.49 90.41 o 28 6 0 40.06 11.18 88.72 o 30 6 0 4290.20 3846.37 436.40 o 32 6 0 62.81 -24.59 107.79 o 34 6 0 219.87 302.37 117.59 o 36 6 0 0.45 -82.25 109.03 o 38 6 0 98.16 57.24 122.63 o 40 6 0 129.26 216.27 138.41 o 42 6 0 19.07 -51.25 121.90 o 44 6 0 48.55 60.55 131.83 o 46 6 0 78.25 152.82 153.06 o 48 6 0 153.39 -62.85 155.92 o 50 6 0 17.19 10.05 169.54 o 1 7 0 1736.39 1823.29 95.25 o 3 7 0 160.63 111.80 36.84 o 5 7 0 3767.27 3729.35 110.22 o 7 7 0 4981.98 4741.72 155.63 o 9 7 0 3232.05 3965.27 255.39 o 11 7 0 369.28 404.64 63.71 o 13 7 0 360.53 392.12 67.29 o 15 7 0 4518.43 4694.73 109.92 o 17 7 0 1787.40 1553.69 84.76 o 19 7 0 197.69 245.50 68.44 o 21 7 0 0.23 40.62 67.27 o 23 7 0 291.35 316.11 75.74 o 25 7 0 2294.66 2364.36 133.45 o 27 7 0 1517.08 955.48 276.55 o 29 7 0 1063.47 923.40 104.18 o 31 7 0 343.53 430.14 125.31 o 33 7 0 555.51 556.49 131.27 o 35 7 0 470.33 355.59 124.17 o 37 7 0 1030.68 856.60 147.45 o 39 7 0 1252.07 959.59 146.36 o 41 7 0 34.18 -10.50 119.17 o 43 7 0 426.03 495.67 144.11 o 45 7 0 125.27 66.66 147.00 o 47 7 0 47.73 3.10 148.97 o 0 8 0 761.95 1174.47 133.05 o 2 8 0 362.02 372.51 69.71 o 4 8 0 99.51 46.72 61.24 o 6 8 0 1583.54 1602.10 89.42 o 8 8 0 1296.28 1465.15 85.42 o 10 8 0 46.44 9.69 42.64 o 12 8 0 3481.26 3394.27 239.16 o 14 8 0 2885.04 2813.84 178.14 o 16 8 0 125.07 83.78 69.38 o 18 8 0 1.63 -65.59 70.82 o 20 8 0 3818.50 4171.16 174.26 o 22 8 0 58.74 74.52 79.35 o 24 8 0 2348.90 2545.51 129.05 o 26 8 0 131.47 120.70 95.47 o 28 8 0 1330.04 1360.54 143.19 o 30 8 0 705.23 332.94 130.59 o 32 8 0 259.69 228.44 129.81 o 34 8 0 6.09 22.26 149.02 o 36 8 0 11.56 60.99 142.94 o 38 8 0 1149.94 1098.67 180.95 o 40 8 0 1215.81 1235.45 166.14 o 42 8 0 234.82 41.11 137.20 o 44 8 0 539.22 354.14 149.13 o 46 8 0 194.03 117.82 157.10 o 1 9 0 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