#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/15/2201536.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_2201536_Fobs loop_ _publ_author_name 'Jones, Peter G.' 'Kunze, Christine' 'Freytag, Matthias' 'Schmutzler, Reinhard' _publ_section_title ; 2-Chloro-1,3-dioxa-2\s^3^\l^3^-phosphaphenanthren-4-one ; _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1434 _journal_page_last o1435 _journal_volume 58 _journal_year 2002 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 103.794 _cell_angle_beta 102.520 _cell_angle_gamma 113.390 _cell_length_a 7.1026 _cell_length_b 8.3633 _cell_length_c 10.1786 _exptl_crystal_F_000 256.00 _reflns_d_resolution_high 0.6996 _[local]_cod_data_source_file na6184Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' kummer in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 94.45 _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 0 635.06 394.79 102.79 o 3 0 0 139.64 147.03 7.44 o 4 0 0 1206.11 1301.59 9.83 o 5 0 0 0.22 0.46 0.15 o 6 0 0 382.44 398.18 6.93 o 7 0 0 111.86 115.89 1.79 o 8 0 0 9.39 9.92 0.76 o -9 1 0 43.02 41.68 0.93 o -8 1 0 7.74 7.96 0.49 o -7 1 0 54.56 53.02 1.02 o -6 1 0 54.15 52.79 1.94 o -5 1 0 19.87 19.32 0.59 o -4 1 0 804.69 847.17 13.70 o -3 1 0 514.96 513.06 3.47 o -2 1 0 13.72 18.30 0.33 o -1 1 0 681.36 710.36 5.76 o 0 1 0 496.38 509.23 9.31 o 1 1 0 3742.00 3937.49 20.84 o 2 1 0 51.29 46.96 1.74 o 3 1 0 6.15 16.90 1.44 o 4 1 0 25.21 26.30 0.56 o 5 1 0 31.83 28.51 0.82 o 6 1 0 34.67 34.89 1.96 o 7 1 0 0.01 0.21 0.29 o 8 1 0 8.75 9.10 0.69 o -9 2 0 21.43 22.03 0.79 o -8 2 0 13.84 14.11 0.53 o -7 2 0 302.12 287.69 5.58 o -6 2 0 70.46 70.61 3.61 o -5 2 0 175.74 174.10 3.74 o -4 2 0 366.21 367.54 6.79 o -3 2 0 134.94 152.77 1.38 o -2 2 0 42.04 39.35 1.17 o -1 2 0 140.49 129.21 0.90 o 0 2 0 278.91 302.48 1.62 o 1 2 0 21.81 19.62 0.34 o 2 2 0 470.08 474.89 12.43 o 3 2 0 160.19 151.42 11.20 o 4 2 0 2.79 3.04 0.51 o 5 2 0 4.45 4.92 0.27 o 6 2 0 15.75 15.06 1.46 o 7 2 0 0.36 0.86 0.21 o -9 3 0 2.39 2.06 0.41 o -8 3 0 5.66 4.99 0.42 o -7 3 0 32.56 31.76 1.55 o -6 3 0 466.77 494.90 2.73 o -5 3 0 103.52 101.37 0.99 o -4 3 0 243.47 309.91 6.73 o -3 3 0 138.34 148.06 3.89 o -2 3 0 100.12 85.15 1.66 o -1 3 0 361.99 339.14 25.29 o 0 3 0 1.36 0.69 0.23 o 1 3 0 9.69 12.97 0.31 o 2 3 0 222.12 214.99 1.59 o 3 3 0 59.22 63.86 1.17 o 4 3 0 234.64 227.07 6.56 o 5 3 0 285.40 296.59 9.77 o 6 3 0 2.09 2.14 0.29 o 7 3 0 23.27 21.39 2.41 o -9 4 0 32.70 31.83 0.84 o -8 4 0 24.72 25.04 0.73 o -7 4 0 274.77 264.34 5.08 o -6 4 0 182.67 172.19 4.20 o -5 4 0 2050.51 2100.40 25.33 o -4 4 0 29.76 24.87 0.63 o -3 4 0 1386.47 1625.04 17.65 o -2 4 0 20.40 17.77 2.06 o -1 4 0 436.19 489.05 9.50 o 0 4 0 0.52 1.21 0.20 o 1 4 0 493.89 509.80 6.52 o 2 4 0 358.21 337.69 5.04 o 3 4 0 0.17 0.28 0.23 o 4 4 0 84.09 75.92 3.71 o 5 4 0 19.76 21.20 0.64 o 6 4 0 0.01 0.10 0.33 o -9 5 0 115.69 121.53 3.38 o -8 5 0 61.10 61.62 1.26 o -7 5 0 35.16 34.98 0.93 o -6 5 0 37.81 37.35 0.76 o -5 5 0 6.22 5.52 0.39 o -4 5 0 0.01 0.55 0.21 o -3 5 0 333.39 329.99 3.50 o -2 5 0 752.85 723.32 5.12 o -1 5 0 0.67 0.56 0.21 o 0 5 0 454.60 440.36 7.94 o 1 5 0 22.01 21.72 1.29 o 2 5 0 6.47 7.71 0.50 o 3 5 0 69.62 71.88 1.75 o 4 5 0 79.57 76.87 1.25 o 5 5 0 0.09 0.36 0.54 o -9 6 0 41.56 42.49 1.06 o -8 6 0 0.22 0.18 0.36 o -7 6 0 5.57 6.31 0.48 o -6 6 0 142.66 135.00 1.49 o -5 6 0 157.41 141.19 1.44 o -4 6 0 99.44 102.22 1.53 o -3 6 0 219.55 219.92 3.55 o -2 6 0 17.52 20.17 0.43 o -1 6 0 46.51 47.32 0.72 o 0 6 0 157.00 152.28 1.49 o 1 6 0 43.50 41.54 0.89 o 2 6 0 112.13 108.09 1.27 o 3 6 0 281.73 284.91 2.71 o 4 6 0 0.61 0.26 0.69 o -9 7 0 103.92 96.55 1.51 o -8 7 0 3.12 3.41 0.44 o -7 7 0 210.05 190.78 3.39 o -6 7 0 77.12 75.41 1.17 o -5 7 0 7.08 8.52 2.03 o -4 7 0 8.01 9.07 0.50 o -3 7 0 117.69 114.09 2.07 o -2 7 0 103.58 99.10 2.18 o -1 7 0 283.33 282.53 3.44 o 0 7 0 601.01 599.72 7.29 o 1 7 0 9.06 8.31 0.48 o 2 7 0 65.05 64.08 1.33 o 3 7 0 35.94 35.60 1.05 o 4 7 0 2.40 1.48 0.60 o -9 8 0 25.35 24.13 0.85 o -8 8 0 2.55 1.61 0.44 o -7 8 0 27.80 30.23 0.86 o -6 8 0 0.02 -0.02 0.36 o -5 8 0 1.18 0.81 0.45 o -4 8 0 164.02 165.31 4.16 o -3 8 0 202.00 208.56 2.67 o -2 8 0 0.94 0.81 0.31 o -1 8 0 81.66 79.51 2.61 o 0 8 0 29.95 29.72 1.05 o 1 8 0 0.00 -0.26 0.39 o 2 8 0 4.53 4.43 1.15 o 3 8 0 33.62 31.77 1.08 o -9 9 0 0.27 -0.07 0.47 o -8 9 0 41.22 37.31 1.09 o -7 9 0 85.60 89.69 1.81 o -6 9 0 0.00 0.05 0.58 o -5 9 0 46.43 37.53 25.14 o -4 9 0 38.61 44.86 2.09 o -3 9 0 23.46 22.68 1.00 o -2 9 0 3.68 3.08 0.50 o -1 9 0 2.87 2.96 0.43 o 0 9 0 10.62 9.33 0.66 o 1 9 0 2.55 2.41 0.55 o -8 10 0 21.37 20.35 1.07 o -7 10 0 0.00 0.18 0.54 o -6 10 0 9.14 9.95 0.74 o -5 10 0 57.76 62.36 2.14 o -4 10 0 5.67 4.67 0.92 o -3 10 0 91.58 102.47 2.65 o -2 10 0 108.45 111.41 2.30 o -1 10 0 13.75 15.24 0.89 o 0 10 0 39.70 43.16 1.33 o -7 11 0 3.56 4.44 0.92 o -6 11 0 57.51 55.25 2.10 o -5 11 0 94.86 106.04 2.91 o -4 11 0 1.54 2.02 0.89 o -3 11 0 24.01 23.94 1.52 o -2 11 0 0.32 0.46 0.69 o 3 -11 1 3.41 5.33 1.08 o 4 -11 1 3.19 2.81 0.89 o 5 -11 1 44.56 44.80 1.90 o 6 -11 1 12.14 12.73 1.21 o 7 -11 1 20.40 21.32 1.06 o 0 -10 1 1.07 1.50 0.51 o 1 -10 1 15.16 14.52 1.16 o 2 -10 1 78.11 86.83 2.31 o 3 -10 1 2.84 2.01 0.81 o 4 -10 1 66.35 76.42 1.71 o 5 -10 1 62.65 60.19 2.15 o 6 -10 1 12.97 11.28 0.77 o 7 -10 1 0.25 0.09 0.53 o 8 -10 1 0.65 0.73 0.60 o -2 -9 1 7.09 6.67 0.63 o -1 -9 1 59.21 57.57 2.78 o 0 -9 1 14.00 12.67 0.72 o 1 -9 1 193.94 190.83 2.71 o 2 -9 1 40.02 35.71 6.31 o 3 -9 1 4.50 5.25 0.47 o 4 -9 1 0.51 0.71 0.49 o 5 -9 1 5.67 7.36 0.62 o 6 -9 1 0.30 -0.31 0.44 o 7 -9 1 79.17 82.21 1.38 o 8 -9 1 81.41 76.77 1.40 o 9 -9 1 2.86 2.56 0.52 o -3 -8 1 17.70 15.21 0.77 o -2 -8 1 161.97 150.44 5.30 o -1 -8 1 33.29 34.33 1.65 o 0 -8 1 72.65 69.27 1.42 o 1 -8 1 75.91 73.85 2.26 o 2 -8 1 29.58 21.07 2.88 o 3 -8 1 0.42 0.77 0.30 o 4 -8 1 502.98 460.87 3.62 o 5 -8 1 96.55 88.63 2.27 o 6 -8 1 298.89 265.51 4.76 o 7 -8 1 65.87 63.47 1.17 o 8 -8 1 74.38 69.21 1.29 o 9 -8 1 0.27 0.28 0.43 o -3 -7 1 20.31 19.69 0.77 o -2 -7 1 40.51 42.53 1.09 o -1 -7 1 5.49 4.96 0.52 o 0 -7 1 89.69 85.69 1.82 o 1 -7 1 175.08 175.59 2.71 o 2 -7 1 37.90 33.00 0.67 o 3 -7 1 307.23 333.70 4.72 o 4 -7 1 49.41 49.32 0.98 o 5 -7 1 0.62 0.50 0.34 o 6 -7 1 3.11 3.72 0.42 o 7 -7 1 6.21 8.77 0.53 o 8 -7 1 9.90 9.17 0.56 o 9 -7 1 1.85 2.23 0.44 o -5 -6 1 0.13 0.15 0.44 o -4 -6 1 10.00 8.17 0.55 o -3 -6 1 120.88 118.81 1.67 o -2 -6 1 8.89 8.90 0.47 o -1 -6 1 200.77 192.05 1.76 o 0 -6 1 324.74 323.29 1.77 o 1 -6 1 71.99 66.83 1.14 o 2 -6 1 16.82 16.49 1.22 o 3 -6 1 1.67 1.11 0.25 o 4 -6 1 66.55 64.80 1.57 o 5 -6 1 22.15 21.65 0.62 o 6 -6 1 316.47 295.90 2.25 o 7 -6 1 37.99 37.51 0.88 o 8 -6 1 22.44 20.20 0.69 o 9 -6 1 0.38 0.07 0.41 o -6 -5 1 22.18 24.07 1.04 o -5 -5 1 32.96 31.46 1.87 o -4 -5 1 226.41 218.63 2.12 o -3 -5 1 60.76 56.98 1.59 o -2 -5 1 87.92 91.88 0.88 o -1 -5 1 23.32 23.80 0.46 o 0 -5 1 313.79 333.13 3.33 o 1 -5 1 0.01 0.17 0.18 o 2 -5 1 1237.31 1318.78 10.54 o 3 -5 1 343.90 342.27 3.54 o 4 -5 1 34.99 35.66 0.68 o 5 -5 1 24.22 19.19 0.58 o 6 -5 1 2.52 1.59 0.35 o 7 -5 1 1.64 1.13 0.35 o 8 -5 1 24.56 24.61 0.74 o 9 -5 1 63.08 64.10 1.55 o -6 -4 1 2.47 2.80 0.63 o -5 -4 1 12.44 11.32 0.73 o -4 -4 1 2.26 2.24 0.31 o -3 -4 1 66.07 70.89 1.17 o -2 -4 1 215.63 209.46 4.32 o 0 -4 1 18.61 25.64 1.16 o 1 -4 1 614.39 790.41 11.13 o 3 -4 1 620.87 747.61 2.85 o 4 -4 1 296.25 314.22 1.93 o 5 -4 1 151.85 134.73 1.63 o 6 -4 1 26.88 26.24 1.09 o 7 -4 1 78.50 76.49 1.10 o 8 -4 1 62.46 60.04 1.04 o 9 -4 1 0.05 -0.04 0.40 o -7 -3 1 1.31 1.19 0.32 o -6 -3 1 4.28 4.70 0.30 o -5 -3 1 85.94 86.81 1.48 o -4 -3 1 170.15 171.72 3.78 o -3 -3 1 53.48 47.93 2.00 o -2 -3 1 1132.30 1164.28 7.06 o -1 -3 1 38.33 36.04 4.31 o 0 -3 1 1762.98 1809.16 17.60 o 1 -3 1 281.20 276.22 2.16 o 2 -3 1 5576.04 5807.38 42.81 o 3 -3 1 4.16 10.08 0.37 o 4 -3 1 2561.59 2616.16 26.17 o 5 -3 1 403.87 393.60 9.64 o 6 -3 1 77.59 80.84 0.99 o 7 -3 1 7.73 8.26 0.58 o 8 -3 1 33.22 36.23 1.85 o 9 -3 1 2.74 2.72 0.44 o -8 -2 1 6.59 7.46 0.47 o -7 -2 1 5.05 4.60 0.33 o -6 -2 1 24.75 22.22 0.94 o -5 -2 1 198.24 206.95 7.28 o -4 -2 1 34.47 43.01 1.05 o -3 -2 1 89.00 93.05 2.62 o -2 -2 1 211.46 218.67 3.47 o -1 -2 1 1264.29 1349.02 8.82 o 0 -2 1 1155.19 1151.48 5.24 o 1 -2 1 5104.43 5086.76 23.59 o 2 -2 1 101.33 116.82 1.72 o 3 -2 1 345.65 349.62 3.92 o 4 -2 1 0.51 0.63 0.17 o 5 -2 1 65.33 67.71 1.58 o 6 -2 1 21.15 20.07 0.51 o 7 -2 1 243.03 241.36 7.81 o 8 -2 1 48.55 50.90 2.60 o 9 -2 1 35.86 38.20 1.22 o -8 -1 1 46.96 44.93 1.78 o -7 -1 1 374.14 374.31 11.54 o -6 -1 1 74.64 70.65 3.37 o -5 -1 1 1440.90 1657.12 14.22 o -4 -1 1 164.67 176.58 2.89 o -3 -1 1 5235.99 5845.58 101.51 o -2 -1 1 2448.39 2633.07 17.37 o -1 -1 1 1612.29 1712.79 15.89 o 0 -1 1 709.78 634.73 37.83 o 1 -1 1 117.30 111.41 2.75 o 2 -1 1 5.58 7.10 0.32 o 3 -1 1 15.72 13.43 0.61 o 4 -1 1 467.18 477.35 24.53 o 5 -1 1 57.10 60.19 1.61 o 6 -1 1 135.99 132.19 5.54 o 7 -1 1 38.46 36.42 1.08 o 8 -1 1 0.62 0.57 0.32 o -8 0 1 59.58 56.79 2.11 o -7 0 1 102.25 98.01 1.18 o -6 0 1 115.83 124.06 3.38 o -5 0 1 0.38 0.54 0.30 o -4 0 1 1963.91 2244.83 24.53 o -3 0 1 9.40 7.85 0.18 o -2 0 1 8920.96 9245.31 47.55 o -1 0 1 826.29 882.03 8.62 o 0 0 1 393.04 401.90 3.66 o 1 0 1 59.70 57.24 8.47 o 2 0 1 356.14 273.81 38.46 o 3 0 1 238.59 242.57 1.75 o 4 0 1 5.29 5.00 0.31 o 5 0 1 8.57 9.10 0.78 o 6 0 1 75.72 73.05 3.04 o 7 0 1 15.13 15.46 4.27 o 8 0 1 5.67 5.59 0.75 o -9 1 1 15.71 16.43 0.67 o -8 1 1 0.00 0.29 0.44 o -7 1 1 112.99 115.23 3.00 o -6 1 1 69.06 70.79 0.75 o -5 1 1 34.49 39.59 0.99 o -4 1 1 167.59 157.82 12.51 o -3 1 1 1522.48 1700.49 19.52 o -2 1 1 198.05 207.85 3.92 o -1 1 1 3827.53 3779.28 36.97 o 0 1 1 543.37 562.95 5.41 o 1 1 1 3.29 5.87 0.53 o 2 1 1 1.86 2.29 0.27 o 3 1 1 12.31 11.53 0.38 o 4 1 1 26.85 25.11 7.39 o 5 1 1 82.84 41.74 19.68 o 6 1 1 185.28 183.80 8.92 o 7 1 1 1.87 1.10 0.16 o -9 2 1 7.24 7.33 0.56 o -8 2 1 0.30 0.51 0.35 o -7 2 1 72.67 63.89 37.35 o -6 2 1 49.18 49.93 0.94 o -5 2 1 573.74 598.82 6.40 o -4 2 1 1486.00 1566.73 9.31 o -3 2 1 31.03 32.86 0.53 o -2 2 1 1491.46 1547.20 8.40 o -1 2 1 136.19 144.23 1.78 o 0 2 1 1692.47 1747.07 14.48 o 1 2 1 172.47 164.00 2.83 o 2 2 1 1703.10 1750.75 11.62 o 3 2 1 207.96 197.53 3.28 o 4 2 1 63.63 66.09 1.30 o 5 2 1 51.86 50.57 1.93 o 6 2 1 0.53 0.82 0.21 o -9 3 1 5.34 5.61 0.59 o -8 3 1 546.38 564.10 19.17 o -7 3 1 278.72 266.03 3.95 o -6 3 1 160.99 171.92 3.86 o -5 3 1 276.95 284.36 2.49 o -4 3 1 2.06 2.40 0.23 o -3 3 1 38.50 31.39 0.37 o -2 3 1 210.60 230.65 2.50 o -1 3 1 801.97 818.32 7.63 o 0 3 1 44.79 47.67 0.51 o 1 3 1 139.48 129.99 2.71 o 2 3 1 16.86 15.32 0.41 o 3 3 1 0.83 0.93 0.18 o 4 3 1 144.85 146.17 2.87 o 5 3 1 223.17 216.79 10.51 o 6 3 1 12.68 13.54 0.46 o -9 4 1 0.04 1.04 0.79 o -8 4 1 13.28 12.69 0.58 o -7 4 1 10.05 11.08 0.50 o -6 4 1 27.71 28.41 1.00 o -5 4 1 418.81 398.22 3.34 o -4 4 1 106.23 97.95 1.34 o -3 4 1 744.73 789.39 5.95 o -2 4 1 381.51 441.06 11.19 o -1 4 1 143.67 148.11 2.97 o 0 4 1 0.99 1.99 0.31 o 1 4 1 559.77 576.73 8.23 o 2 4 1 222.19 208.66 4.01 o 3 4 1 113.42 105.19 6.08 o 4 4 1 222.98 221.67 3.56 o 5 4 1 14.27 14.80 0.64 o -10 5 1 1.02 1.28 0.45 o -9 5 1 12.97 12.85 0.64 o -8 5 1 42.12 38.41 1.30 o -7 5 1 5.92 6.14 0.45 o -6 5 1 99.32 96.43 1.19 o -5 5 1 101.42 98.33 1.15 o -4 5 1 38.76 39.12 0.50 o -3 5 1 13.64 13.63 0.34 o -2 5 1 150.93 139.52 0.99 o -1 5 1 11.53 11.63 0.31 o 0 5 1 607.72 583.18 5.13 o 1 5 1 370.68 362.15 3.39 o 2 5 1 14.23 13.28 0.47 o 3 5 1 11.90 12.16 0.51 o 4 5 1 9.51 10.73 0.59 o 5 5 1 0.02 -0.40 0.40 o -10 6 1 24.58 25.03 0.87 o -9 6 1 79.37 77.40 1.47 o -8 6 1 10.87 10.34 0.55 o -7 6 1 65.73 66.91 1.10 o -6 6 1 0.98 1.63 0.39 o -5 6 1 209.42 206.32 1.77 o -4 6 1 0.01 0.09 0.23 o -3 6 1 657.82 662.30 6.49 o -2 6 1 682.98 686.33 8.79 o -1 6 1 27.27 27.23 0.57 o 0 6 1 446.04 430.51 8.42 o 1 6 1 336.15 334.97 6.26 o 2 6 1 99.31 101.69 2.03 o 3 6 1 60.44 58.65 1.21 o 4 6 1 198.05 205.29 3.03 o -9 7 1 0.01 0.30 0.43 o -8 7 1 0.47 0.77 0.38 o -7 7 1 74.59 71.44 1.20 o -6 7 1 62.16 57.58 2.98 o -5 7 1 2.86 3.01 0.40 o -4 7 1 5.49 7.68 0.36 o -3 7 1 17.22 19.89 0.56 o -2 7 1 13.10 12.28 0.57 o -1 7 1 199.16 193.10 1.75 o 0 7 1 315.20 306.80 2.31 o 1 7 1 77.10 73.06 1.14 o 2 7 1 357.20 354.42 3.27 o 3 7 1 28.00 28.65 1.02 o -9 8 1 1.48 1.65 0.49 o -8 8 1 43.53 44.55 1.05 o -7 8 1 34.75 32.62 2.60 o -6 8 1 0.00 -0.39 0.39 o -5 8 1 4.05 3.92 0.56 o -4 8 1 158.39 156.04 3.04 o -3 8 1 45.53 43.97 0.88 o -2 8 1 145.97 140.19 2.44 o -1 8 1 119.95 121.62 2.45 o 0 8 1 0.16 0.88 0.72 o 1 8 1 0.30 0.18 0.38 o 2 8 1 8.55 8.94 0.71 o -9 9 1 4.96 5.37 0.60 o -8 9 1 18.72 17.58 1.24 o -7 9 1 124.19 122.85 5.56 o -6 9 1 19.49 13.62 10.27 o -5 9 1 436.42 450.69 5.69 o -4 9 1 30.84 34.11 1.56 o -3 9 1 124.83 133.20 1.81 o -2 9 1 0.03 -0.30 0.38 o -1 9 1 85.99 91.40 3.25 o 0 9 1 0.38 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