#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:49:45 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181297 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/75/2237577.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_2237577_Fobs loop_ _publ_author_name 'Hua, Xiao-Hui' 'Xue, Jun-Hui' 'Yang, Li-Min' 'Xu, Yi-Zhuang' 'Wu, Jin-Guang' _publ_section_title ; (Butane-1,2,3,4-tetraol-\k^3^O^1^,O^2^,O^3^)(ethanol-\kO)tris(nitrato-\k^2^O,O')holmium(III) ; _journal_coeditor_code XU5656 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m162 _journal_page_last m163 _journal_volume 69 _journal_year 2013 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 100.350 _cell_angle_gamma 90.000 _cell_length_a 7.7501 _cell_length_b 12.7830 _cell_length_c 15.1640 _exptl_crystal_F_000 1007.73 _reflns_d_resolution_high 0.7695 _cod_data_source_file xu5656Isup3.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' sa1991 in P-1 New: P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 332.92 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 1 0 0 52237.41 54108.67 853.53 o 2 0 0 3944.86 4076.59 83.24 o 3 0 0 18354.23 18999.77 532.25 o 4 0 0 62828.11 68481.40 3734.35 o 5 0 0 8094.52 8120.29 246.62 o 6 0 0 209.37 259.91 24.27 o 7 0 0 9395.60 8464.46 408.79 o 8 0 0 9042.38 9033.55 390.30 o 9 0 0 3713.05 3308.53 204.32 o 1 1 0 13811.19 14370.43 387.31 o 2 1 0 1705.70 1884.78 63.66 o 3 1 0 12184.71 12389.13 252.77 o 4 1 0 100.76 140.82 13.66 o 5 1 0 7270.74 7314.81 379.27 o 6 1 0 12712.95 11987.46 364.07 o 7 1 0 4962.89 4765.93 186.58 o 8 1 0 4.23 52.69 12.36 o 9 1 0 1524.18 1452.22 109.70 o 0 2 0 10772.19 11007.32 195.08 o 1 2 0 1754.73 1877.87 41.17 o 2 2 0 2880.93 3024.73 77.38 o 3 2 0 102.23 95.90 9.18 o 4 2 0 193.63 231.77 16.19 o 5 2 0 6469.68 6657.38 228.53 o 6 2 0 1122.66 1155.33 40.26 o 7 2 0 171.41 218.22 40.56 o 8 2 0 84.30 145.95 24.93 o 9 2 0 599.71 593.80 61.10 o 1 3 0 7187.47 7265.26 60.97 o 2 3 0 22097.86 22181.15 153.69 o 3 3 0 20991.92 21273.42 178.49 o 4 3 0 812.40 907.60 56.86 o 5 3 0 6376.52 6170.65 128.57 o 6 3 0 26779.60 26247.89 722.22 o 7 3 0 7328.00 7017.35 209.17 o 8 3 0 467.35 477.12 70.97 o 9 3 0 6726.05 6310.12 189.19 o 0 4 0 42928.11 42992.18 743.99 o 1 4 0 6756.09 6514.77 131.51 o 2 4 0 171.35 264.33 15.61 o 3 4 0 29295.78 30132.70 362.46 o 4 4 0 25237.80 25457.09 488.73 o 5 4 0 4980.18 4784.41 111.28 o 6 4 0 11.65 60.48 11.47 o 7 4 0 10167.23 10334.40 358.53 o 8 4 0 8795.33 8088.98 408.23 o 9 4 0 3478.13 3204.63 203.70 o 1 5 0 841.59 862.61 41.46 o 2 5 0 4390.37 4654.28 45.33 o 3 5 0 793.20 823.31 33.11 o 4 5 0 311.78 297.19 37.38 o 5 5 0 2.31 28.10 28.79 o 6 5 0 108.39 100.56 16.82 o 7 5 0 409.22 411.39 39.25 o 8 5 0 120.34 165.97 30.44 o 9 5 0 39.01 81.89 34.86 o 0 6 0 10627.53 9961.82 147.32 o 2 6 0 4116.76 4413.58 53.55 o 3 6 0 12005.64 12587.33 272.57 o 4 6 0 4446.60 4412.39 138.58 o 5 6 0 7115.79 7024.07 129.53 o 6 6 0 8.42 44.53 33.00 o 7 6 0 4314.92 4421.36 120.08 o 8 6 0 3100.35 3367.02 155.14 o 9 6 0 3077.98 3019.45 195.39 o 1 7 0 12535.81 12446.68 185.02 o 2 7 0 32123.24 32766.60 495.62 o 3 7 0 16404.49 16837.54 252.68 o 4 7 0 64.93 146.55 38.45 o 5 7 0 3976.31 3994.55 163.45 o 6 7 0 13500.53 14344.43 351.67 o 7 7 0 6827.31 7111.62 222.95 o 8 7 0 33.76 49.28 20.67 o 0 8 0 828.76 769.32 29.18 o 1 8 0 2152.40 2006.21 84.17 o 2 8 0 2338.14 2456.07 181.45 o 3 8 0 1297.68 1296.78 48.03 o 4 8 0 5005.29 5222.95 107.23 o 5 8 0 2554.63 2437.46 100.33 o 6 8 0 866.82 909.47 44.47 o 7 8 0 210.41 274.90 40.39 o 8 8 0 1675.61 1880.62 127.98 o 1 9 0 1371.30 1405.43 55.34 o 2 9 0 1753.88 1749.56 96.51 o 3 9 0 1832.53 1735.67 101.42 o 4 9 0 28.52 69.58 23.16 o 5 9 0 291.66 252.68 22.88 o 6 9 0 1953.04 2048.18 167.12 o 7 9 0 1692.71 1624.40 101.49 o 8 9 0 35.12 133.36 40.54 o 0 10 0 42551.49 42900.54 1131.18 o 1 10 0 16259.94 16427.58 289.48 o 2 10 0 1.37 62.99 14.10 o 3 10 0 11184.86 11551.63 375.77 o 4 10 0 20145.41 20712.99 540.06 o 5 10 0 6533.12 6824.77 212.22 o 6 10 0 140.57 163.39 38.71 o 7 10 0 3323.21 3958.56 459.04 o 1 11 0 8186.91 8198.02 191.23 o 2 11 0 5023.99 5226.87 196.20 o 3 11 0 6047.45 6191.13 175.30 o 4 11 0 284.17 225.39 46.84 o 5 11 0 6185.33 6205.23 193.32 o 6 11 0 3991.33 4359.67 182.29 o 7 11 0 1774.56 1730.30 119.30 o 0 12 0 957.15 1003.13 132.79 o 1 12 0 492.11 405.88 35.61 o 2 12 0 2.28 47.18 15.99 o 3 12 0 2.02 33.74 15.31 o 4 12 0 26.98 114.67 27.46 o 5 12 0 68.23 90.31 49.98 o 6 12 0 0.30 52.42 28.55 o 1 13 0 1476.67 1586.47 184.97 o 2 13 0 6555.41 6780.77 243.13 o 3 13 0 2869.76 3017.33 102.89 o 4 13 0 1.90 59.89 27.52 o 5 13 0 2866.41 2816.84 359.70 o 6 13 0 5622.16 5743.31 513.21 o 0 14 0 8419.81 9161.22 381.50 o 1 14 0 6860.37 7032.07 261.75 o 2 14 0 6.46 53.37 28.03 o 3 14 0 7794.91 8259.59 940.80 o 4 14 0 8153.14 7973.50 746.55 o 5 14 0 3325.45 3271.76 197.51 o 1 15 0 701.50 524.76 102.50 o 2 15 0 1524.76 1270.66 164.61 o 3 15 0 1073.68 770.87 142.38 o 4 15 0 161.38 144.46 97.04 o 0 16 0 2178.74 1859.46 358.60 o 1 16 0 562.37 556.43 107.46 o 2 16 0 1.67 35.84 21.15 o -9 1 1 3853.45 3612.84 116.61 o -8 1 1 63.10 144.09 22.48 o -7 1 1 3735.80 3671.12 128.80 o -6 1 1 16878.50 17611.92 420.91 o -5 1 1 19325.51 20455.79 477.31 o -4 1 1 101.64 98.59 48.47 o -3 1 1 4701.03 4822.75 134.03 o -2 1 1 26297.99 26443.14 442.37 o -1 1 1 25701.98 26845.24 297.34 o 0 1 1 139.15 166.36 8.82 o 1 1 1 17722.28 17537.10 223.77 o 2 1 1 1565.80 1591.61 42.53 o 3 1 1 10365.34 10435.77 91.91 o 4 1 1 22.24 59.74 19.49 o 5 1 1 17283.49 16938.65 754.18 o 6 1 1 16262.98 16268.12 483.38 o 7 1 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