#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/21/2212182.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_2212182_Fobs loop_ _publ_author_name 'Li, Xiao-Jun' 'Sun, Shu-Juan' 'Wang, Jing' 'Wang, Yan-Fei' _publ_section_title ; 1,3-Bis(5,5-dimethyl-2-oxo-1,3,2-dioxaphosphinan-2-yloxy)benzene ; _journal_coeditor_code HB2242 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o619 _journal_page_last o620 _journal_volume 63 _journal_year 2007 _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 97.960 _cell_angle_gamma 90.000 _cell_length_a 22.6462 _cell_length_b 6.3642 _cell_length_c 13.7947 _exptl_crystal_F_000 856.00 _reflns_d_resolution_high 0.7983 _[local]_cod_data_source_file hb2242Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 60107B in C2' _shelx_refln_list_code 4 _shelx_f_calc_maximum 247.65 _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 -7 0 31.09 67.89 24.09 o 3 -7 0 72.29 91.87 24.02 o 5 -7 0 55.02 69.87 30.50 o 7 -7 0 47.54 31.67 25.17 o 9 -7 0 32.93 50.66 28.27 o 11 -7 0 41.24 71.96 27.15 o 13 -7 0 8.60 -18.38 27.06 o 0 -6 0 49.71 39.15 24.72 o 2 -6 0 370.77 370.07 29.05 o 4 -6 0 135.45 131.35 22.72 o 6 -6 0 9.89 36.94 20.05 o 8 -6 0 15.28 7.97 17.77 o 10 -6 0 20.04 21.96 18.91 o 12 -6 0 18.62 -0.31 19.23 o 14 -6 0 13.39 14.63 29.54 o 16 -6 0 16.08 32.13 53.22 o 18 -6 0 16.69 9.18 40.00 o 1 -5 0 21.10 18.67 14.73 o 3 -5 0 258.63 295.62 40.79 o 5 -5 0 687.72 648.88 29.95 o 7 -5 0 265.05 353.77 47.38 o 9 -5 0 427.46 462.58 28.21 o 11 -5 0 242.50 249.32 23.70 o 13 -5 0 120.72 130.42 19.75 o 15 -5 0 61.50 70.15 18.67 o 17 -5 0 45.38 33.84 31.41 o 19 -5 0 64.96 99.42 38.04 o 21 -5 0 41.48 53.71 39.41 o 0 -4 0 2366.56 2514.21 50.24 o 2 -4 0 144.14 162.94 10.80 o 4 -4 0 1366.68 1382.34 24.11 o 6 -4 0 1332.78 1334.65 23.92 o 8 -4 0 317.92 316.26 15.10 o 10 -4 0 1563.13 1433.49 49.36 o 12 -4 0 459.32 458.27 20.12 o 14 -4 0 607.58 510.62 39.81 o 16 -4 0 33.95 11.21 23.48 o 18 -4 0 101.52 57.78 30.23 o 20 -4 0 55.20 87.09 33.38 o 22 -4 0 52.27 10.30 33.58 o 1 -3 0 3221.13 3354.02 38.76 o 3 -3 0 1556.89 1566.09 23.08 o 5 -3 0 1848.84 1797.53 25.33 o 7 -3 0 3432.70 3570.86 43.58 o 9 -3 0 3383.93 3373.81 60.86 o 11 -3 0 593.83 564.17 15.98 o 13 -3 0 1785.60 1673.08 40.88 o 15 -3 0 51.45 39.65 15.21 o 17 -3 0 889.28 784.03 32.39 o 19 -3 0 86.19 104.79 24.63 o 21 -3 0 6.32 -6.19 19.27 o 23 -3 0 89.80 77.78 33.12 o 0 -2 0 17450.07 17131.03 212.17 o 2 -2 0 3002.96 2862.28 31.38 o 4 -2 0 3229.51 3200.51 34.50 o 6 -2 0 5689.91 5666.24 89.19 o 8 -2 0 3181.59 3073.39 35.81 o 10 -2 0 3147.53 3031.20 58.92 o 12 -2 0 3245.34 3344.93 59.34 o 14 -2 0 60.37 66.15 13.62 o 16 -2 0 377.76 373.54 24.71 o 18 -2 0 132.76 146.79 28.99 o 20 -2 0 224.22 282.36 34.50 o 22 -2 0 156.10 152.03 23.47 o 24 -2 0 25.69 -30.56 34.82 o 26 -2 0 5.27 -11.02 41.05 o 1 -1 0 3792.95 3857.05 73.58 o 3 -1 0 40112.97 37894.94 365.05 o 5 -1 0 51.00 47.63 4.31 o 7 -1 0 3282.49 3073.26 55.09 o 9 -1 0 8414.45 8468.32 114.70 o 11 -1 0 244.76 231.12 19.84 o 13 -1 0 1570.83 1728.20 38.98 o 15 -1 0 66.87 64.01 14.20 o 17 -1 0 411.01 422.25 23.29 o 19 -1 0 3.41 -13.57 14.46 o 21 -1 0 111.68 98.69 20.31 o 23 -1 0 1.01 -14.49 30.76 o 25 -1 0 3.04 28.33 38.43 o 27 -1 0 171.86 278.13 52.07 o 2 0 0 14947.38 13421.26 242.85 o 4 0 0 30478.38 28038.52 494.03 o 6 0 0 42445.48 37594.93 661.59 o 8 0 0 799.83 721.66 32.79 o 10 0 0 7238.06 6780.08 146.38 o 12 0 0 1606.04 1523.26 55.94 o 14 0 0 1664.68 1716.59 39.48 o 16 0 0 2308.05 2374.31 50.94 o 18 0 0 26.90 -3.45 13.84 o 20 0 0 7.31 24.29 16.46 o 22 0 0 13.47 32.59 28.46 o 24 0 0 28.24 74.63 35.35 o 26 0 0 138.04 192.55 44.66 o 28 0 0 21.26 16.20 44.20 o 1 1 0 3783.05 3509.99 68.34 o 3 1 0 39739.21 36756.80 648.80 o 5 1 0 50.35 62.63 11.61 o 7 1 0 3372.07 3140.63 76.93 o 9 1 0 8414.46 7986.78 166.77 o 11 1 0 257.67 271.44 27.28 o 13 1 0 1524.86 1461.09 58.50 o 15 1 0 68.13 24.79 22.69 o 17 1 0 427.25 479.73 44.07 o 19 1 0 3.57 6.43 28.72 o 21 1 0 115.77 104.80 34.69 o 23 1 0 1.47 -11.48 32.46 o 25 1 0 3.26 6.95 34.89 o 27 1 0 169.17 209.40 50.43 o 2 2 0 3006.62 2916.93 63.29 o 4 2 0 3313.19 3213.56 73.58 o 6 2 0 5720.56 5669.72 122.77 o 8 2 0 3215.50 3236.91 82.90 o 10 2 0 3239.04 2929.33 83.42 o 12 2 0 3260.53 3186.28 92.40 o 14 2 0 63.91 73.12 27.15 o 16 2 0 377.13 315.64 40.86 o 18 2 0 138.31 164.41 36.27 o 20 2 0 223.92 296.30 45.25 o 22 2 0 159.94 170.25 38.43 o 24 2 0 25.48 -17.51 37.58 o 26 2 0 5.52 40.00 43.68 o 1 3 0 3246.62 3444.47 76.60 o 3 3 0 1531.69 1500.18 46.37 o 5 3 0 1846.06 1787.88 54.24 o 7 3 0 3448.18 3489.72 90.57 o 9 3 0 3370.32 3496.35 94.96 o 11 3 0 595.67 558.75 40.92 o 13 3 0 1776.85 1743.22 71.55 o 15 3 0 54.18 50.24 29.45 o 17 3 0 888.42 849.35 57.45 o 19 3 0 89.22 93.65 37.38 o 21 3 0 6.28 -0.46 35.81 o 23 3 0 88.19 137.46 49.91 o 25 3 0 1.03 -30.30 39.48 o 0 4 0 2390.63 2537.94 65.45 o 2 4 0 144.49 117.98 19.87 o 4 4 0 1373.99 1450.07 51.15 o 6 4 0 1361.54 1400.56 53.84 o 8 4 0 314.89 285.61 35.48 o 10 4 0 1587.14 1540.31 64.93 o 12 4 0 469.83 516.06 48.99 o 14 4 0 594.69 609.12 50.37 o 16 4 0 34.22 12.07 32.73 o 18 4 0 101.34 48.99 37.32 o 20 4 0 54.46 50.17 40.66 o 22 4 0 54.00 73.91 45.58 o 24 4 0 4.24 -2.95 48.66 o 7 5 0 266.43 244.68 35.87 o 9 5 0 433.26 467.66 46.04 o 11 5 0 249.02 235.37 42.04 o 13 5 0 121.22 105.00 36.53 o 15 5 0 61.88 -13.12 36.40 o 17 5 0 44.88 40.20 41.97 o 19 5 0 68.36 89.78 49.19 o 21 5 0 42.01 109.65 52.14 o -13 -7 1 8.56 -26.27 26.27 o -11 -7 1 100.60 127.30 32.07 o -9 -7 1 289.82 350.37 36.33 o -7 -7 1 91.36 113.49 27.55 o -5 -7 1 245.15 333.35 33.60 o -3 -7 1 10.20 -22.23 22.23 o -1 -7 1 11.47 17.17 23.94 o 1 -7 1 30.41 62.27 25.70 o 3 -7 1 22.40 38.53 24.28 o 5 -7 1 424.54 517.13 50.27 o 7 -7 1 112.45 108.41 28.60 o 9 -7 1 183.39 226.07 53.74 o 11 -7 1 48.39 63.79 41.35 o 13 -7 1 15.57 16.63 27.77 o -18 -6 1 45.68 38.04 39.35 o -16 -6 1 20.38 -10.56 22.55 o -14 -6 1 66.97 61.00 23.86 o -12 -6 1 221.88 214.03 26.30 o -10 -6 1 87.16 69.57 21.98 o -8 -6 1 396.39 398.95 30.74 o -6 -6 1 932.65 914.05 57.02 o -4 -6 1 42.33 26.17 22.69 o -2 -6 1 273.54 326.05 53.15 o 0 -6 1 86.85 62.54 20.90 o 2 -6 1 320.70 299.09 27.27 o 4 -6 1 544.84 534.29 31.41 o 6 -6 1 54.44 52.00 27.45 o 8 -6 1 217.43 283.39 27.44 o 10 -6 1 25.40 57.83 26.92 o 12 -6 1 203.98 185.67 25.97 o 14 -6 1 97.94 100.02 24.53 o 16 -6 1 7.15 -7.80 35.48 o 18 -6 1 115.76 176.15 41.38 o -21 -5 1 26.96 -24.92 36.86 o -19 -5 1 128.38 95.03 39.09 o -17 -5 1 21.99 20.79 30.82 o -15 -5 1 147.44 163.89 22.54 o -13 -5 1 325.21 313.68 25.40 o -11 -5 1 272.59 318.67 34.19 o -9 -5 1 1979.22 1991.13 75.37 o -7 -5 1 54.94 33.25 12.54 o -5 -5 1 2001.40 1969.55 51.21 o -3 -5 1 367.01 387.40 20.54 o -1 -5 1 834.44 819.28 25.43 o 1 -5 1 668.88 701.30 24.97 o 3 -5 1 514.75 481.88 62.60 o 5 -5 1 3590.46 3516.14 93.45 o 7 -5 1 979.53 935.77 67.29 o 9 -5 1 390.37 422.94 27.26 o 11 -5 1 742.70 752.07 32.48 o 13 -5 1 58.49 85.11 19.48 o 15 -5 1 59.42 48.01 30.69 o 17 -5 1 86.53 12.33 31.41 o 19 -5 1 80.74 113.32 39.41 o 21 -5 1 107.94 84.47 39.41 o -22 -4 1 141.15 176.87 38.56 o -20 -4 1 58.03 63.22 32.27 o -18 -4 1 285.37 240.03 35.68 o -16 -4 1 629.75 676.93 46.37 o -14 -4 1 2.33 3.25 12.48 o -12 -4 1 846.68 871.31 21.75 o -10 -4 1 186.52 197.52 13.17 o -8 -4 1 2913.71 2889.55 39.80 o -6 -4 1 58.68 52.92 8.95 o -4 -4 1 1156.08 1169.30 25.18 o -2 -4 1 896.36 907.20 20.01 o 0 -4 1 23.60 0.43 7.45 o 2 -4 1 1806.94 1818.77 33.19 o 4 -4 1 665.70 662.40 23.81 o 6 -4 1 420.11 420.57 17.02 o 8 -4 1 3805.38 3705.07 54.18 o 10 -4 1 906.26 918.73 25.49 o 12 -4 1 1573.41 1571.55 75.03 o 14 -4 1 495.51 453.36 37.05 o 16 -4 1 272.20 258.78 33.97 o 18 -4 1 194.20 155.49 35.09 o 20 -4 1 252.69 244.82 40.53 o 22 -4 1 87.74 104.14 37.45 o -23 -3 1 173.17 187.76 39.81 o -21 -3 1 533.95 579.45 32.50 o -19 -3 1 446.71 477.59 32.56 o -17 -3 1 934.11 951.44 75.03 o -15 -3 1 1408.60 1428.33 40.21 o -13 -3 1 1006.38 907.60 25.42 o -11 -3 1 1060.59 1051.88 21.09 o -9 -3 1 142.11 117.05 9.22 o -7 -3 1 1111.66 1130.13 20.45 o -5 -3 1 289.99 317.09 11.29 o -3 -3 1 2404.49 2677.49 43.58 o -1 -3 1 1846.35 1795.75 26.25 o 1 -3 1 1543.06 1580.17 26.78 o 3 -3 1 377.88 358.76 10.30 o 5 -3 1 1182.42 1203.60 27.38 o 7 -3 1 220.11 213.69 10.09 o 9 -3 1 347.97 293.36 24.27 o 11 -3 1 355.34 338.46 14.79 o 13 -3 1 360.35 342.21 20.95 o 15 -3 1 711.79 732.96 29.44 o 17 -3 1 928.72 925.40 34.55 o 19 -3 1 182.59 231.55 24.82 o 21 -3 1 105.03 106.37 30.17 o 23 -3 1 96.94 59.61 33.38 o -26 -2 1 2.09 -8.00 37.91 o -24 -2 1 128.55 210.06 43.61 o -22 -2 1 100.57 160.48 35.87 o -20 -2 1 159.99 148.07 53.65 o -18 -2 1 442.58 450.18 70.34 o -16 -2 1 74.34 64.34 26.04 o -14 -2 1 162.38 154.97 26.20 o -12 -2 1 576.45 572.33 22.38 o -10 -2 1 220.77 199.77 21.87 o -8 -2 1 744.57 720.86 14.62 o -6 -2 1 3625.96 3648.63 43.31 o -4 -2 1 3596.41 3477.42 37.49 o -2 -2 1 2618.76 2809.62 67.20 o 0 -2 1 678.01 619.52 14.83 o 2 -2 1 2112.58 2390.43 30.67 o 4 -2 1 1321.79 1248.78 33.01 o 6 -2 1 1136.98 1227.43 25.64 o 8 -2 1 3307.64 3346.74 43.49 o 10 -2 1 228.94 255.88 16.30 o 12 -2 1 916.74 986.26 29.75 o 14 -2 1 1956.36 1974.27 45.91 o 16 -2 1 298.45 371.02 24.42 o 18 -2 1 496.94 511.39 71.16 o 20 -2 1 694.59 709.29 34.38 o 22 -2 1 16.44 37.62 20.72 o 24 -2 1 56.34 73.34 24.97 o 26 -2 1 17.72 -21.64 39.48 o -27 -1 1 65.37 9.44 37.64 o -25 -1 1 14.56 -5.38 32.59 o -23 -1 1 204.26 295.05 43.68 o -21 -1 1 494.58 583.81 49.19 o -19 -1 1 755.21 804.65 31.78 o -17 -1 1 1078.85 1170.76 35.04 o -15 -1 1 873.94 933.52 61.58 o -13 -1 1 1243.67 1257.04 31.91 o -11 -1 1 1776.82 1939.03 38.36 o -9 -1 1 3017.11 2968.36 48.75 o -7 -1 1 3375.89 3338.86 42.08 o -5 -1 1 5410.62 5149.30 48.99 o -3 -1 1 8493.00 8188.53 113.33 o -1 -1 1 6850.63 6643.34 124.01 o 1 -1 1 2006.48 1818.11 22.87 o 3 -1 1 5733.74 5335.89 78.39 o 5 -1 1 96.83 99.75 8.40 o 7 -1 1 1186.42 1190.17 25.84 o 9 -1 1 2881.84 2886.12 49.49 o 11 -1 1 17.33 18.33 9.04 o 13 -1 1 107.57 111.07 14.00 o 15 -1 1 215.80 281.89 30.07 o 17 -1 1 1273.59 1222.08 37.04 o 19 -1 1 286.43 301.43 26.79 o 21 -1 1 138.46 115.48 35.84 o 23 -1 1 86.96 118.47 25.51 o 25 -1 1 76.95 197.53 43.09 o 27 -1 1 259.12 423.33 60.53 o -28 0 1 115.96 201.79 49.19 o -26 0 1 206.51 256.16 48.53 o -24 0 1 363.14 442.94 52.79 o -22 0 1 0.18 1.51 24.92 o -20 0 1 1627.74 1547.72 71.55 o -18 0 1 442.67 482.06 39.84 o -16 0 1 0.04 6.94 11.23 o -14 0 1 591.29 586.52 22.16 o -12 0 1 205.32 208.97 14.06 o -10 0 1 231.60 295.15 30.30 o -8 0 1 1982.03 2061.03 56.79 o -6 0 1 2985.89 2814.76 65.65 o -4 0 1 13804.73 13061.28 236.68 o -2 0 1 13.60 12.59 3.74 o 2 0 1 3214.04 2928.15 58.63 o 4 0 1 139.57 114.37 11.48 o 6 0 1 5244.63 5326.14 110.50 o 8 0 1 879.23 828.49 35.09 o 10 0 1 35.53 39.28 15.67 o 12 0 1 661.76 702.05 38.43 o 14 0 1 66.44 58.89 21.77 o 16 0 1 514.97 569.80 66.01 o 18 0 1 232.96 252.20 25.94 o 20 0 1 1362.96 1447.95 68.24 o 22 0 1 203.88 232.72 26.30 o 24 0 1 23.59 -6.16 33.05 o 26 0 1 306.85 512.39 61.32 o -27 1 1 67.77 63.81 42.50 o -25 1 1 13.78 -33.58 33.58 o -23 1 1 204.84 173.79 38.10 o -21 1 1 492.59 487.93 51.55 o -19 1 1 760.52 819.64 54.63 o -17 1 1 1074.40 1077.44 57.71 o -15 1 1 868.71 832.23 47.28 o -13 1 1 1263.69 1228.21 54.04 o -11 1 1 1783.49 1852.15 62.30 o -9 1 1 3040.70 3066.92 80.47 o -7 1 1 3376.29 3451.69 81.45 o -5 1 1 5372.15 5192.81 106.57 o -3 1 1 8503.67 8305.90 152.80 o -1 1 1 6855.83 6891.11 127.95 o 3 1 1 5749.42 5466.15 107.75 o 5 1 1 102.10 101.85 13.25 o 7 1 1 1165.16 1134.49 40.99 o 9 1 1 2898.97 2864.99 77.71 o 11 1 1 14.73 19.08 15.41 o 13 1 1 111.86 83.42 24.33 o 15 1 1 215.48 205.86 33.91 o 17 1 1 1281.78 1167.09 61.58 o 19 1 1 291.29 283.57 42.63 o 21 1 1 139.71 108.41 33.91 o 23 1 1 84.56 148.35 41.12 o 25 1 1 77.45 48.01 40.33 o 27 1 1 260.07 401.49 58.83 o -26 2 1 2.69 -37.58 37.58 o -24 2 1 128.62 128.54 41.51 o -22 2 1 104.15 64.66 35.81 o -20 2 1 160.69 168.41 35.94 o -18 2 1 443.26 477.70 46.83 o -16 2 1 77.60 70.24 28.72 o -14 2 1 169.31 171.63 31.22 o -12 2 1 585.25 517.63 37.38 o -10 2 1 229.66 235.04 27.54 o -8 2 1 771.70 782.85 36.66 o -6 2 1 3582.06 3593.54 84.67 o -4 2 1 3625.18 3516.15 78.11 o -2 2 1 2567.42 2871.81 60.01 o 2 2 1 2109.28 2358.25 58.96 o 4 2 1 1335.31 1326.32 41.32 o 6 2 1 1121.03 1217.26 42.69 o 8 2 1 3364.69 3206.74 84.67 o 10 2 1 239.88 295.05 29.71 o 12 2 1 923.92 918.34 48.46 o 14 2 1 1956.52 1788.34 71.81 o 16 2 1 288.68 292.62 40.27 o 18 2 1 503.48 494.88 47.48 o 20 2 1 687.65 537.70 48.73 o 22 2 1 16.28 6.82 33.91 o 24 2 1 51.72 57.78 39.68 o 26 2 1 19.75 31.87 43.15 o -25 3 1 172.49 295.71 57.19 o -23 3 1 175.32 183.50 45.32 o -21 3 1 536.24 602.56 62.30 o -19 3 1 451.49 405.42 50.56 o -17 3 1 921.72 907.19 56.01 o -15 3 1 1399.66 1303.50 64.86 o -13 3 1 1008.48 927.78 52.66 o -11 3 1 1080.52 1036.32 51.35 o -9 3 1 148.54 110.50 23.67 o -7 3 1 1108.56 1104.72 44.66 o -5 3 1 303.08 330.66 24.59 o -3 3 1 2378.71 2627.85 63.88 o -1 3 1 1843.05 1888.88 46.56 o 1 3 1 1497.03 1539.16 30.17 o 3 3 1 371.63 358.53 24.59 o 5 3 1 1214.07 1164.99 44.33 o 7 3 1 213.08 195.56 24.13 o 9 3 1 337.85 304.82 32.20 o 11 3 1 359.40 323.58 36.14 o 13 3 1 351.10 350.40 41.05 o 15 3 1 697.52 728.41 52.60 o 17 3 1 914.54 934.34 61.19 o 19 3 1 186.23 184.28 43.81 o 21 3 1 107.11 39.48 40.73 o 23 3 1 100.77 131.29 47.28 o 25 3 1 33.13 79.94 50.76 o -24 4 1 46.48 80.86 51.22 o -22 4 1 140.05 56.86 43.87 o -20 4 1 60.35 27.68 40.07 o -18 4 1 285.63 246.13 46.63 o -16 4 1 623.53 684.08 52.79 o -14 4 1 3.36 -4.13 29.25 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