#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:23:40 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181015 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/95/2209544.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_2209544_Fobs loop_ _publ_author_name 'Zhang, Yu-Hua' 'Wang, Xiao-Hui' 'Liu, Shan' 'Yao, Cheng' _publ_section_title ; 3,9-Bis(2-hydroxy-2-propyl)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane 3,9-dioxide hemihydrate ; _journal_coeditor_code HK2053 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2620 _journal_page_last o2621 _journal_volume 62 _journal_year 2006 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 86.280 _cell_angle_beta 82.400 _cell_angle_gamma 77.110 _cell_length_a 7.5500 _cell_length_b 10.5390 _cell_length_c 21.0680 _exptl_crystal_F_000 748.00 _reflns_d_resolution_high 0.8115 _cod_data_source_file hk2053Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Z in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 263.40 _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 1 0 0 10.71 1.57 8.16 o 2 0 0 5773.80 5626.39 62.15 o 3 0 0 1996.71 2282.26 50.22 o 4 0 0 2444.20 2795.46 64.97 o 5 0 0 154.59 165.10 29.82 o 6 0 0 157.83 127.12 32.96 o 7 0 0 84.90 104.21 34.84 o 8 0 0 4.85 -24.48 31.39 o 9 0 0 149.67 219.41 48.02 o -8 1 0 8.77 49.59 29.82 o -7 1 0 0.11 -28.88 29.82 o -6 1 0 46.77 32.02 29.19 o -5 1 0 691.53 629.65 40.81 o -4 1 0 8091.60 8807.30 115.82 o -3 1 0 15.19 14.12 16.64 o -2 1 0 3015.81 2942.67 48.97 o -1 1 0 4655.42 5320.04 49.28 o 0 1 0 51.84 81.32 5.31 o 1 1 0 11880.10 11431.70 64.03 o 2 1 0 3581.54 3379.92 48.65 o 3 1 0 1.63 19.46 14.12 o 4 1 0 828.49 844.35 36.72 o 5 1 0 4518.09 4393.14 90.71 o 6 1 0 387.25 378.23 37.98 o 7 1 0 711.69 646.60 53.05 o 8 1 0 29.68 65.60 33.90 o 9 1 0 39.32 55.56 37.04 o -8 2 0 0.24 51.79 26.05 o -7 2 0 88.90 153.49 33.27 o -6 2 0 12.24 4.71 27.94 o -5 2 0 0.40 -24.17 24.17 o -4 2 0 2283.28 2870.17 70.31 o -3 2 0 68.94 84.75 20.09 o -2 2 0 3342.84 3879.31 60.89 o -1 2 0 370.48 384.51 21.34 o 0 2 0 50929.63 54205.75 464.98 o 1 2 0 7421.59 8245.76 65.60 o 2 2 0 2726.83 2747.12 46.46 o 3 2 0 8483.22 7939.41 91.03 o 4 2 0 13.65 0.00 16.32 o 5 2 0 1508.43 1471.49 54.62 o 6 2 0 197.82 146.58 32.64 o 7 2 0 3.00 18.21 28.56 o 8 2 0 2.11 -2.82 26.99 o 9 2 0 24.88 91.65 31.39 o -8 3 0 52.41 97.62 36.10 o -7 3 0 21.17 9.10 34.84 o -6 3 0 490.06 493.11 46.14 o -5 3 0 79.37 19.15 30.13 o -4 3 0 1874.99 2350.69 68.11 o -3 3 0 1525.84 1734.84 53.05 o -2 3 0 448.44 459.84 27.94 o -1 3 0 1807.93 1880.80 42.06 o 0 3 0 23.45 20.47 9.98 o 1 3 0 2765.98 2737.08 45.83 o 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35.78 o 4 5 0 19.63 39.55 20.09 o 5 5 0 119.18 124.93 24.80 o 6 5 0 130.41 64.66 30.45 o 7 5 0 436.69 439.44 45.83 o 8 5 0 185.69 204.97 42.69 o 9 5 0 1.44 29.82 34.53 o -7 6 0 0.41 -39.86 39.86 o -6 6 0 153.11 221.60 40.18 o -5 6 0 78.75 72.82 31.70 o -4 6 0 21.68 19.15 31.39 o -3 6 0 1401.82 1437.28 63.40 o -2 6 0 14.74 7.22 21.34 o -1 6 0 313.63 361.91 29.51 o 0 6 0 15.51 30.57 14.44 o 1 6 0 131.95 132.46 22.91 o 2 6 0 95.08 100.13 22.29 o 3 6 0 4341.90 4637.65 89.14 o 4 6 0 100.45 93.22 25.74 o 5 6 0 15.88 37.98 26.37 o 6 6 0 0.87 12.24 26.68 o 7 6 0 48.23 65.60 26.99 o 8 6 0 129.92 145.64 38.29 o -6 7 0 35.70 10.67 39.55 o -5 7 0 254.96 148.47 42.37 o -4 7 0 281.49 361.28 41.43 o -3 7 0 610.74 591.67 47.08 o -2 7 0 2.76 2.20 25.74 o -1 7 0 155.54 203.40 26.99 o 0 7 0 4.94 11.41 15.72 o 1 7 0 47.47 23.86 23.23 o 2 7 0 527.85 370.38 34.53 o 3 7 0 12.35 -7.22 22.91 o 4 7 0 1630.37 1570.37 62.46 o 5 7 0 317.83 367.56 35.78 o 6 7 0 181.24 165.10 40.49 o 7 7 0 30.78 39.24 31.39 o 8 7 0 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30.13 o 5 10 0 69.76 45.83 39.86 o 6 10 0 161.53 216.89 41.43 o 7 10 0 1.82 -38.92 38.92 o -3 11 0 1.09 26.68 37.35 o -2 11 0 64.69 66.54 37.67 o -1 11 0 18.52 34.21 43.63 o 0 11 0 12.08 12.33 26.72 o 1 11 0 484.89 557.46 55.56 o 2 11 0 9.93 -2.82 34.84 o 3 11 0 7.18 -5.96 33.27 o 4 11 0 13.12 -36.41 36.41 o 5 11 0 41.10 10.04 38.29 o 6 11 0 13.60 87.26 37.67 o -1 12 0 26.32 49.28 44.26 o 0 12 0 19.00 10.25 59.95 o 1 12 0 0.69 -35.78 41.75 o 2 12 0 22.65 111.74 37.67 o 3 12 0 2.89 -6.59 35.47 o 4 12 0 34.90 -30.45 36.72 o 5 12 0 50.47 78.16 44.26 o -5 -12 1 8.57 -10.67 35.78 o -4 -12 1 260.07 266.49 46.46 o -3 -12 1 4.39 -13.18 34.53 o -2 -12 1 114.32 152.86 41.12 o -1 -12 1 6.96 30.76 35.78 o 0 -12 1 445.59 390.54 37.56 o 1 -12 1 475.81 563.11 57.75 o -6 -11 1 22.22 -38.61 38.61 o -5 -11 1 24.42 74.70 37.04 o -4 -11 1 588.00 590.73 55.87 o -3 -11 1 0.93 -23.54 32.64 o -2 -11 1 756.64 674.23 54.93 o -1 -11 1 377.93 391.10 47.08 o 0 -11 1 11.39 65.41 25.62 o 1 -11 1 926.68 785.65 64.03 o 2 -11 1 49.71 44.89 37.04 o 3 -11 1 5.48 -3.77 33.90 o -7 -10 1 2.19 -24.80 37.67 o -6 -10 1 379.06 369.13 52.73 o -5 -10 1 0.49 -20.72 33.90 o -4 -10 1 123.56 191.78 35.78 o -3 -10 1 10.09 19.15 29.82 o -2 -10 1 360.80 366.30 48.97 o -1 -10 1 104.98 179.54 36.72 o 0 -10 1 178.18 202.65 29.03 o 1 -10 1 644.30 570.64 52.10 o 2 -10 1 4.49 3.14 34.84 o 3 -10 1 124.77 176.72 42.06 o 4 -10 1 10.63 44.89 35.47 o -7 -9 1 16.95 51.79 29.82 o -6 -9 1 3.22 40.18 26.37 o -5 -9 1 115.56 119.90 35.78 o -4 -9 1 574.51 638.44 47.08 o -3 -9 1 1021.66 961.43 58.70 o -2 -9 1 308.52 325.50 42.06 o -1 -9 1 1119.74 1054.65 57.75 o 0 -9 1 73.20 57.46 23.50 o 1 -9 1 1177.74 1285.67 64.03 o 2 -9 1 24.58 -10.36 33.90 o 3 -9 1 345.89 348.10 48.65 o 4 -9 1 44.20 50.54 37.35 o 5 -9 1 176.01 256.44 46.46 o -8 -8 1 8.10 21.97 35.78 o -7 -8 1 23.94 16.01 29.51 o -6 -8 1 128.86 133.72 36.10 o -5 -8 1 40.21 70.94 26.05 o -4 -8 1 20.02 9.10 28.56 o -3 -8 1 682.64 740.77 47.08 o -2 -8 1 6.95 -11.61 23.86 o -1 -8 1 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