#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/31/2203113.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_2203113_Fobs loop_ _publ_author_name 'Ciptadi, Ciptadi' 'Cristau, Henri Jean' 'Bekro, Yves Alain' 'Tillard, Monique' 'Virieux, David' _publ_section_title ; 3-Chloromethyl-5-methoxy-4-methoxycarbonyl-3-oxo-2,3-dihydro-[1,3]oxaphosphole monohydrate ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o99 _journal_page_last o101 _journal_volume 60 _journal_year 2004 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 71.019 _cell_angle_beta 81.102 _cell_angle_gamma 72.999 _cell_length_a 7.6307 _cell_length_b 8.5404 _cell_length_c 9.1204 _exptl_crystal_F_000 248.00 _reflns_d_resolution_high 0.7090 _[local]_cod_data_source_file su6060Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_refln_list_code 4 _shelx_f_calc_maximum 143.09 _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 2 0 0 273.27 253.22 2.92 o 3 0 0 463.51 469.25 2.97 o 4 0 0 16.98 19.09 0.53 o 5 0 0 273.74 299.41 4.15 o 6 0 0 344.54 351.50 5.16 o 7 0 0 3.89 2.75 0.46 o 8 0 0 121.68 125.43 4.15 o 9 0 0 5.44 3.19 0.67 o 10 0 0 2.54 0.68 0.79 o -9 1 0 1.24 1.18 0.74 o -8 1 0 0.74 0.43 0.32 o -7 1 0 91.57 100.66 2.29 o -6 1 0 182.13 183.79 3.70 o -5 1 0 235.35 197.90 2.11 o -4 1 0 445.05 410.46 4.55 o -3 1 0 710.64 785.36 1.49 o -2 1 0 63.08 95.60 0.55 o -1 1 0 1296.52 1217.98 10.73 o 2 1 0 454.97 499.97 5.97 o 3 1 0 1519.07 1528.65 23.14 o 4 1 0 31.08 29.51 0.55 o 5 1 0 48.25 52.08 0.90 o 6 1 0 5.40 5.57 0.29 o 7 1 0 15.44 13.04 1.23 o 8 1 0 22.96 22.29 0.79 o 9 1 0 68.13 69.98 4.05 o 10 1 0 7.99 6.06 1.02 o -9 2 0 0.01 0.00 0.38 o -8 2 0 11.40 10.47 1.35 o -7 2 0 3.53 2.49 0.41 o -6 2 0 4.35 3.21 0.34 o -5 2 0 404.77 408.36 7.44 o -4 2 0 34.54 43.04 0.65 o -3 2 0 328.60 402.41 2.25 o -2 2 0 55.40 50.69 0.65 o -1 2 0 636.91 671.33 12.67 o 0 2 0 1269.73 1151.58 19.92 o 1 2 0 477.16 465.17 2.69 o 2 2 0 2.21 6.11 0.39 o 3 2 0 1105.81 1028.76 11.89 o 4 2 0 1.42 0.75 0.19 o 5 2 0 12.02 16.40 0.78 o 6 2 0 419.82 419.76 3.61 o 7 2 0 10.02 8.09 0.51 o 8 2 0 11.83 14.92 0.80 o 9 2 0 29.84 36.50 1.34 o 10 2 0 14.13 9.72 1.00 o -9 3 0 0.88 0.21 0.66 o -8 3 0 0.00 0.33 0.71 o -7 3 0 108.93 119.23 2.70 o -6 3 0 0.53 0.30 0.32 o -5 3 0 0.27 0.64 0.21 o -4 3 0 1431.26 1520.77 24.25 o -3 3 0 0.36 0.04 0.07 o -2 3 0 426.82 430.37 5.29 o -1 3 0 0.84 0.27 0.21 o 0 3 0 99.16 115.03 2.33 o 1 3 0 1355.43 1196.12 10.05 o 2 3 0 1647.08 1693.88 32.17 o 3 3 0 120.72 123.01 2.06 o 4 3 0 699.23 586.41 3.95 o 5 3 0 288.27 295.58 1.51 o 6 3 0 118.99 127.35 3.90 o 7 3 0 65.72 67.63 1.02 o 8 3 0 51.97 57.05 0.86 o 9 3 0 57.26 65.30 3.54 o 10 3 0 9.90 6.47 0.90 o -8 4 0 4.32 2.88 1.12 o -7 4 0 7.52 5.92 1.37 o -6 4 0 42.59 44.07 2.13 o -5 4 0 209.88 201.77 3.22 o -4 4 0 7.99 11.74 0.59 o -3 4 0 63.35 46.84 0.93 o -2 4 0 264.26 261.35 1.49 o -1 4 0 702.17 751.69 9.08 o 0 4 0 355.64 324.18 2.25 o 1 4 0 1.88 3.97 0.38 o 2 4 0 34.52 22.95 0.49 o 3 4 0 49.88 41.56 1.10 o 4 4 0 203.31 178.84 2.34 o 5 4 0 13.41 20.99 0.51 o 6 4 0 13.51 18.39 0.86 o 7 4 0 105.27 107.13 3.61 o 8 4 0 18.92 17.42 0.73 o 9 4 0 46.17 57.48 1.73 o -8 5 0 6.17 4.23 1.21 o -7 5 0 85.21 105.97 2.71 o -6 5 0 2.97 2.21 0.52 o -5 5 0 22.23 24.85 1.39 o -4 5 0 64.60 61.95 0.85 o -3 5 0 0.30 0.03 0.11 o -2 5 0 95.66 102.84 0.98 o -1 5 0 283.49 247.48 2.18 o 0 5 0 195.39 205.59 3.68 o 1 5 0 620.70 555.36 7.23 o 2 5 0 274.04 258.01 6.18 o 3 5 0 60.02 60.27 0.49 o 4 5 0 92.53 82.66 0.94 o 5 5 0 90.10 87.28 2.00 o 6 5 0 4.25 4.50 0.31 o 7 5 0 170.04 188.05 2.95 o 8 5 0 4.93 4.38 0.75 o 9 5 0 6.07 4.55 0.69 o 10 5 0 16.60 16.89 2.03 o -7 6 0 6.39 5.59 1.34 o -6 6 0 88.14 92.07 2.40 o -5 6 0 0.28 0.20 0.21 o -4 6 0 1.04 0.94 0.24 o -3 6 0 206.70 208.74 1.24 o -2 6 0 0.48 0.15 0.16 o -1 6 0 3.65 5.41 0.33 o 0 6 0 327.69 324.05 3.68 o 1 6 0 709.27 744.23 10.82 o 2 6 0 213.11 190.94 2.16 o 3 6 0 593.40 596.50 2.57 o 4 6 0 234.18 235.20 1.66 o 5 6 0 163.37 148.49 2.21 o 6 6 0 3.97 5.10 0.37 o 7 6 0 0.01 0.58 0.22 o 8 6 0 12.60 13.68 1.36 o 9 6 0 15.35 17.26 0.80 o 10 6 0 1.07 0.33 0.40 o -6 7 0 5.83 5.45 1.44 o -5 7 0 5.43 4.41 0.88 o -4 7 0 26.20 25.69 0.73 o -3 7 0 19.06 17.28 0.58 o -2 7 0 0.84 0.57 0.18 o -1 7 0 34.80 35.48 1.00 o 0 7 0 92.30 90.66 1.33 o 1 7 0 610.60 562.92 2.55 o 2 7 0 191.22 210.58 3.57 o 3 7 0 678.72 650.74 3.34 o 4 7 0 294.13 306.76 1.57 o 5 7 0 33.73 32.72 0.86 o 6 7 0 7.68 5.89 0.51 o 7 7 0 213.89 258.92 2.27 o 8 7 0 20.36 20.98 3.11 o 9 7 0 1.86 0.40 0.37 o -5 8 0 10.34 9.84 1.44 o -4 8 0 2.73 2.54 0.64 o -3 8 0 206.92 220.81 2.93 o -2 8 0 40.12 39.31 0.87 o -1 8 0 90.91 90.20 1.58 o 0 8 0 35.61 33.59 0.86 o 1 8 0 6.68 6.84 0.80 o 2 8 0 212.65 222.09 7.45 o 3 8 0 85.09 78.92 2.09 o 4 8 0 0.19 0.34 0.23 o 5 8 0 3.59 2.74 0.42 o 6 8 0 3.15 2.64 0.43 o 7 8 0 2.34 1.65 0.46 o 8 8 0 7.70 7.13 1.00 o 9 8 0 0.53 0.84 0.71 o -3 9 0 17.00 20.06 1.48 o -2 9 0 64.85 64.23 1.23 o -1 9 0 4.20 2.73 0.67 o 0 9 0 9.51 8.52 0.95 o 1 9 0 34.27 31.50 1.23 o 2 9 0 96.20 95.79 4.41 o 3 9 0 3.49 2.09 0.71 o 4 9 0 4.44 3.77 0.63 o 5 9 0 3.24 3.56 0.71 o 6 9 0 52.94 48.94 1.14 o 7 9 0 2.04 2.50 0.55 o -2 10 0 21.10 19.99 1.83 o -1 10 0 21.30 22.09 1.33 o 0 10 0 104.83 115.05 1.95 o 1 10 0 4.24 3.66 0.65 o 2 10 0 12.68 11.78 1.06 o 3 10 0 189.31 206.47 5.91 o 4 10 0 5.85 4.91 0.89 o 5 10 0 8.17 6.71 0.98 o 6 10 0 0.07 0.23 0.38 o 7 10 0 0.75 0.48 0.53 o 1 11 0 7.83 7.07 1.70 o 2 11 0 28.12 27.08 2.08 o 3 11 0 0.04 0.17 0.57 o 4 11 0 52.04 46.82 2.40 o 5 11 0 3.49 3.86 1.13 o -3 -11 1 2.25 1.72 1.20 o -2 -11 1 0.45 0.32 0.80 o -6 -10 1 2.91 0.98 0.58 o -5 -10 1 111.11 132.63 3.12 o -4 -10 1 26.23 28.09 1.25 o -3 -10 1 10.97 11.29 1.27 o -2 -10 1 76.92 84.61 1.91 o -1 -10 1 45.95 46.95 1.68 o 0 -10 1 43.16 44.11 1.47 o 1 -10 1 12.55 13.20 1.51 o -7 -9 1 8.85 8.60 0.74 o -6 -9 1 0.01 -0.05 0.32 o -5 -9 1 0.68 0.54 0.42 o -4 -9 1 17.08 15.92 0.97 o -3 -9 1 100.44 101.73 2.34 o -2 -9 1 55.17 57.51 1.57 o -1 -9 1 28.90 27.33 1.29 o 0 -9 1 7.47 7.54 1.01 o 1 -9 1 26.75 27.10 1.21 o 2 -9 1 14.66 13.55 0.85 o 3 -9 1 3.75 3.19 0.69 o -8 -8 1 22.58 20.74 1.68 o -7 -8 1 0.91 0.50 0.34 o -6 -8 1 0.01 0.21 0.27 o -5 -8 1 34.47 33.05 0.93 o -4 -8 1 31.78 24.68 0.91 o -3 -8 1 8.87 8.63 1.27 o -2 -8 1 142.57 138.11 1.78 o -1 -8 1 137.58 136.97 5.56 o 0 -8 1 151.77 155.71 1.83 o 1 -8 1 94.66 92.14 1.53 o 2 -8 1 13.40 10.53 0.73 o 3 -8 1 26.39 27.82 1.03 o 4 -8 1 46.24 46.16 1.24 o -9 -7 1 33.89 40.27 1.88 o -8 -7 1 28.27 25.80 1.28 o -7 -7 1 74.23 85.52 4.11 o -6 -7 1 74.67 73.05 1.84 o -5 -7 1 148.37 160.67 8.82 o -4 -7 1 107.71 119.38 3.37 o -3 -7 1 146.85 154.69 1.51 o -2 -7 1 141.47 141.73 3.02 o -1 -7 1 25.34 22.24 0.64 o 0 -7 1 3.10 1.91 0.48 o 1 -7 1 334.20 344.63 2.29 o 2 -7 1 2.18 2.04 0.35 o 3 -7 1 15.40 16.96 0.53 o 4 -7 1 0.20 0.12 0.18 o 5 -7 1 0.07 0.06 0.31 o 6 -7 1 1.69 1.04 0.93 o -9 -6 1 8.89 8.44 1.62 o -8 -6 1 3.72 2.86 0.71 o -7 -6 1 129.64 138.81 4.21 o -6 -6 1 147.61 161.61 5.69 o -5 -6 1 644.50 697.24 9.75 o -4 -6 1 6.66 11.33 1.23 o -3 -6 1 618.93 627.23 11.98 o -2 -6 1 303.93 326.74 7.29 o -1 -6 1 96.22 108.67 2.23 o 0 -6 1 54.63 53.24 2.02 o 1 -6 1 459.59 455.26 1.90 o 2 -6 1 104.92 107.48 1.60 o 3 -6 1 8.80 9.11 0.38 o 4 -6 1 81.56 86.38 0.82 o 5 -6 1 1.87 1.19 0.47 o 6 -6 1 4.01 3.39 0.66 o 7 -6 1 28.63 27.50 1.85 o -9 -5 1 27.34 28.63 1.04 o -8 -5 1 1.62 1.10 0.44 o -7 -5 1 14.40 13.21 0.64 o -6 -5 1 22.85 23.24 0.53 o -5 -5 1 0.62 0.34 0.14 o -4 -5 1 759.07 773.22 10.98 o -3 -5 1 15.13 17.12 0.64 o -2 -5 1 162.18 170.81 3.61 o -1 -5 1 42.82 25.40 0.47 o 0 -5 1 172.43 204.77 5.70 o 1 -5 1 0.39 0.55 0.27 o 2 -5 1 325.21 324.43 3.27 o 3 -5 1 0.01 0.05 0.09 o 4 -5 1 102.42 101.09 0.88 o 5 -5 1 39.31 39.28 1.07 o 6 -5 1 20.02 19.76 0.80 o 7 -5 1 42.60 43.75 2.12 o -9 -4 1 0.16 0.14 0.36 o -8 -4 1 11.22 11.62 0.61 o -7 -4 1 0.56 0.36 0.16 o -6 -4 1 4.18 1.56 0.29 o -5 -4 1 9.37 6.61 0.46 o -4 -4 1 108.89 116.65 1.60 o -3 -4 1 484.22 459.08 5.66 o -2 -4 1 25.87 29.14 0.81 o -1 -4 1 247.08 297.89 8.04 o 0 -4 1 24.75 26.75 0.88 o 1 -4 1 272.86 260.90 6.43 o 2 -4 1 18.95 24.38 0.39 o 3 -4 1 639.69 660.84 4.42 o 4 -4 1 187.40 179.88 0.93 o 5 -4 1 20.12 17.64 0.56 o 6 -4 1 23.00 23.15 2.00 o 7 -4 1 24.59 25.98 0.98 o 8 -4 1 5.64 3.88 1.19 o -10 -3 1 10.90 8.11 1.37 o -9 -3 1 100.13 104.89 8.29 o -8 -3 1 0.21 0.50 0.33 o -7 -3 1 26.50 27.26 0.81 o -6 -3 1 99.25 89.05 1.82 o -5 -3 1 55.52 59.16 0.61 o -4 -3 1 803.97 839.75 13.41 o -3 -3 1 1371.32 1396.52 3.14 o -2 -3 1 489.12 486.16 1.46 o -1 -3 1 265.96 255.72 5.88 o 0 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o -4 1 1 5.68 2.10 0.49 o -3 1 1 326.99 336.38 7.60 o -2 1 1 3196.87 3384.12 63.07 o -1 1 1 61.72 63.49 2.25 o 1 1 1 1227.35 1253.80 6.62 o 2 1 1 352.79 326.43 5.39 o 3 1 1 1428.87 1475.86 23.29 o 4 1 1 65.31 57.42 2.37 o 5 1 1 373.36 364.30 7.93 o 6 1 1 107.99 104.92 2.15 o 7 1 1 156.30 152.37 2.17 o 8 1 1 61.35 61.62 1.71 o 9 1 1 2.41 1.27 0.41 o 10 1 1 3.93 2.38 0.62 o -9 2 1 0.88 0.24 0.60 o -8 2 1 0.97 0.60 0.62 o -7 2 1 55.25 60.75 1.27 o -6 2 1 30.36 33.03 0.63 o -5 2 1 218.45 246.37 9.26 o -4 2 1 193.85 229.79 2.65 o -3 2 1 840.01 915.23 13.32 o -2 2 1 330.80 316.31 8.93 o -1 2 1 146.78 146.66 2.07 o 0 2 1 101.81 101.46 4.14 o 1 2 1 2213.04 2233.68 38.85 o 2 2 1 371.84 338.00 1.22 o 3 2 1 633.48 652.77 6.65 o 4 2 1 783.53 731.13 9.98 o 5 2 1 16.58 17.22 0.39 o 6 2 1 28.32 25.35 0.56 o 7 2 1 24.83 19.33 0.74 o 8 2 1 13.43 10.88 0.60 o 9 2 1 140.71 163.31 3.84 o 10 2 1 4.39 3.77 0.78 o -9 3 1 34.76 32.00 2.16 o -8 3 1 0.06 0.12 0.43 o -7 3 1 42.57 40.93 1.81 o -6 3 1 244.25 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15.51 15.71 1.16 o 2 4 11 0.11 0.61 0.45 o 3 4 11 21.52 22.87 2.25 o 4 4 11 3.64 2.28 0.69 o 5 4 11 6.79 8.65 1.01 o 6 4 11 55.35 54.91 1.39 o -3 5 11 3.18 1.84 1.12 o -2 5 11 11.66 11.08 1.51 o -1 5 11 2.77 2.97 0.78 o 0 5 11 57.25 51.32 8.25 o 1 5 11 41.98 41.65 3.93 o 2 5 11 19.76 18.22 1.23 o 3 5 11 29.49 25.22 1.80 o 4 5 11 30.18 31.99 1.73 o 5 5 11 71.75 78.62 7.25 o 6 5 11 15.16 14.59 2.75 o -2 6 11 45.38 45.33 3.19 o -1 6 11 1.10 0.62 0.33 o 0 6 11 0.14 0.81 0.43 o 1 6 11 36.88 41.19 4.19 o 2 6 11 35.25 36.36 1.56 o 3 6 11 46.72 44.75 2.30 o 4 6 11 3.27 2.49 0.67 o 5 6 11 15.67 13.86 1.85 o 6 6 11 44.03 46.25 1.83 o -1 7 11 37.45 37.95 1.93 o 0 7 11 20.99 18.75 1.30 o 1 7 11 9.90 10.61 1.13 o 2 7 11 6.96 6.84 0.97 o 3 7 11 12.40 12.96 1.06 o 4 7 11 0.21 0.31 0.46 o 5 7 11 3.15 2.59 0.88 o 6 7 11 7.42 6.16 0.80 o 0 8 11 4.54 2.84 0.83 o 1 8 11 24.11 20.28 2.67 o 2 8 11 16.33 14.40 1.57 o 3 8 11 1.65 0.74 0.52 o 4 8 11 14.41 15.06 1.79 o 5 8 11 2.70 3.82 1.31 o 2 9 11 57.74 57.22 2.63 o 3 9 11 15.01 13.33 1.80 o 4 9 11 14.34 14.06 2.01 o -1 0 12 1.13 1.39 1.31 o 0 0 12 12.94 13.41 1.16 o 1 0 12 27.19 28.89 2.18 o -1 1 12 2.34 1.81 1.30 o 0 1 12 4.28 2.33 0.68 o 1 1 12 0.39 0.26 0.41 o 2 1 12 8.29 9.37 1.71 o -2 2 12 2.75 1.71 0.81 o -1 2 12 7.11 5.33 0.94 o 0 2 12 1.46 0.65 0.59 o 1 2 12 1.41 1.21 0.57 o 2 2 12 0.05 0.38 0.46 o -2 3 12 0.09 1.30 0.69 o -1 3 12 9.02 9.83 1.96 o 0 3 12 72.46 70.90 2.92 o 1 3 12 9.05 10.25 1.08 o 2 3 12 1.16 0.91 0.49 o 5 3 12 7.85 4.98 1.03 o -2 4 12 16.62 22.38 1.39 o -1 4 12 0.71 0.35 0.74 o 0 4 12 0.15 0.12 0.37 o 1 4 12 20.16 20.94 1.39 o 2 4 12 6.86 6.14 0.78 o 5 4 12 15.94 12.49 1.49 o -1 5 12 30.24 32.51 2.02 o 0 5 12 26.82 20.81 1.98 o 1 5 12 3.32 0.86 0.82 o 2 5 12 2.06 3.05 1.05 o