#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:24:24 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181165 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/44/2224449.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_2224449_Fobs loop_ _publ_author_name 'Robinson, Tony V.' 'Taylor, Dennis K.' 'Tiekink, Edward R. T.' _publ_section_title ; 2-C-Phenylerythrono-1,4-lactone ; _journal_coeditor_code SJ2685 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3130 _journal_volume 65 _journal_year 2009 _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 99.378 _cell_angle_gamma 90.000 _cell_length_a 6.4852 _cell_length_b 7.3235 _cell_length_c 18.9623 _exptl_crystal_F_000 408.00 _reflns_d_resolution_high 0.7965 _cod_data_source_file sj2685Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' _2' _shelx_refln_list_code 4 _shelx_f_calc_maximum 110.64 _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 0 736.91 736.36 4.94 o 2 0 0 229.19 259.75 1.28 o 3 0 0 319.37 321.46 2.85 o 4 0 0 109.78 97.15 1.75 o 5 0 0 558.34 589.34 13.91 o 6 0 0 67.86 70.52 8.22 o 7 0 0 60.44 53.21 7.82 o 1 1 0 8469.11 7911.91 59.14 o 2 1 0 689.69 710.03 1.46 o 3 1 0 419.15 403.68 1.39 o 4 1 0 0.56 1.51 0.07 o 5 1 0 57.57 56.61 2.09 o 6 1 0 129.01 129.84 3.27 o 7 1 0 106.30 121.54 5.26 o 0 2 0 174.21 163.82 1.50 o 1 2 0 1124.51 1066.70 3.02 o 2 2 0 1293.29 1234.78 5.27 o 3 2 0 335.99 332.74 1.79 o 4 2 0 371.42 374.95 1.45 o 5 2 0 2.76 3.18 0.12 o 6 2 0 18.63 18.15 1.79 o 7 2 0 52.09 49.37 4.33 o 1 3 0 295.38 296.28 1.60 o 2 3 0 345.15 362.43 1.40 o 3 3 0 543.64 583.88 2.60 o 4 3 0 200.06 199.71 1.31 o 5 3 0 213.84 226.17 1.50 o 6 3 0 49.73 47.17 1.26 o 7 3 0 16.06 12.94 1.19 o 0 4 0 43.72 28.03 1.12 o 1 4 0 486.24 510.14 2.84 o 2 4 0 115.32 110.52 0.96 o 3 4 0 14.65 14.07 0.48 o 4 4 0 330.20 355.41 2.49 o 5 4 0 24.03 17.00 0.68 o 6 4 0 62.54 63.09 4.37 o 7 4 0 7.35 5.45 0.83 o 1 5 0 38.50 43.95 1.79 o 2 5 0 5.09 6.36 0.27 o 3 5 0 1314.34 1426.06 11.02 o 4 5 0 69.57 61.92 1.64 o 5 5 0 60.12 60.69 1.49 o 6 5 0 7.67 8.81 0.92 o 0 6 0 1.83 2.13 0.39 o 1 6 0 37.43 34.29 1.11 o 2 6 0 168.58 174.80 2.38 o 3 6 0 1.27 1.97 0.31 o 4 6 0 156.23 158.34 2.52 o 5 6 0 1.62 2.84 0.40 o 6 6 0 0.14 0.80 0.40 o 1 7 0 0.27 0.87 0.25 o 2 7 0 1.73 2.43 0.26 o 3 7 0 63.45 66.85 1.82 o 4 7 0 107.15 114.40 2.39 o 5 7 0 17.23 17.00 1.10 o 0 8 0 21.46 20.95 1.20 o 1 8 0 57.30 55.95 1.94 o 2 8 0 41.59 42.60 1.44 o 3 8 0 2.04 2.47 0.28 o 1 9 0 33.42 28.90 1.34 o -8 1 1 0.23 -0.31 0.52 o -7 1 1 125.38 137.41 5.40 o -6 1 1 36.02 37.62 2.27 o -5 1 1 654.48 711.33 6.01 o -4 1 1 0.57 1.11 0.08 o -3 1 1 312.92 308.79 1.13 o -2 1 1 11.86 11.76 0.24 o -1 1 1 2299.43 2223.08 6.54 o 0 1 1 378.28 352.75 3.55 o 1 1 1 1459.73 1397.46 2.56 o 2 1 1 3264.21 3308.91 11.22 o 3 1 1 153.82 143.73 0.53 o 4 1 1 18.83 19.60 0.63 o 5 1 1 4.42 2.45 0.21 o 6 1 1 50.77 58.36 5.11 o 7 1 1 2.95 2.21 0.34 o -7 2 1 1.23 0.88 0.25 o -6 2 1 10.22 9.89 0.62 o -5 2 1 161.37 160.58 1.14 o -4 2 1 37.98 45.11 0.72 o -3 2 1 547.43 591.33 2.61 o -2 2 1 490.46 484.90 2.18 o -1 2 1 1067.32 1056.22 4.74 o 0 2 1 3977.53 3784.32 17.87 o 1 2 1 430.13 409.63 1.03 o 2 2 1 617.94 676.88 2.58 o 3 2 1 0.05 0.28 0.07 o 4 2 1 0.60 1.04 0.09 o 5 2 1 165.97 167.75 1.46 o 6 2 1 306.58 341.24 12.25 o 7 2 1 4.16 2.94 0.50 o -7 3 1 7.87 7.14 0.75 o -6 3 1 2.22 2.06 0.22 o -5 3 1 0.06 0.42 0.07 o -4 3 1 4.12 3.78 0.20 o -3 3 1 161.08 173.77 1.45 o -2 3 1 793.11 933.88 5.19 o -1 3 1 36.93 36.85 0.65 o 0 3 1 212.50 191.50 1.46 o 1 3 1 1983.71 2127.07 8.78 o 2 3 1 213.22 193.33 0.85 o 3 3 1 1615.96 1787.61 11.21 o 4 3 1 107.78 99.18 0.76 o 5 3 1 167.92 161.00 1.92 o 6 3 1 9.21 9.45 0.73 o 7 3 1 42.20 40.91 3.90 o -7 4 1 1.05 1.81 0.58 o -6 4 1 6.07 6.84 0.42 o -5 4 1 7.52 5.80 0.39 o -4 4 1 81.46 87.44 1.35 o -3 4 1 366.56 389.81 2.27 o -2 4 1 191.07 176.94 1.00 o -1 4 1 1190.42 1271.02 7.66 o 0 4 1 67.28 73.14 1.03 o 1 4 1 222.26 235.85 1.68 o 2 4 1 1050.54 1135.81 4.25 o 3 4 1 268.43 258.51 1.91 o 4 4 1 104.95 92.65 0.82 o 5 4 1 197.93 204.26 2.44 o 6 4 1 8.44 9.51 1.00 o 7 4 1 27.48 25.54 2.42 o -6 5 1 48.15 49.79 2.06 o -5 5 1 0.88 0.63 0.13 o -4 5 1 357.43 365.24 6.19 o -3 5 1 2.31 2.91 0.22 o -2 5 1 0.15 1.72 0.35 o -1 5 1 169.73 169.93 1.95 o 0 5 1 32.05 29.27 0.96 o 1 5 1 338.09 358.47 3.68 o 2 5 1 526.29 545.05 3.92 o 3 5 1 661.30 722.20 5.94 o 4 5 1 562.04 611.90 5.31 o 5 5 1 5.07 7.56 0.36 o 6 5 1 0.30 1.47 0.34 o -6 6 1 85.13 104.63 14.90 o -5 6 1 1.71 2.08 0.24 o -4 6 1 69.07 58.62 1.62 o -3 6 1 95.88 101.35 1.45 o -2 6 1 1074.00 1165.28 8.70 o -1 6 1 240.01 249.69 2.37 o 0 6 1 8.37 11.36 0.58 o 1 6 1 480.11 488.97 4.04 o 2 6 1 237.87 255.20 2.32 o 3 6 1 19.90 16.08 0.66 o 4 6 1 195.46 198.44 3.19 o 5 6 1 28.35 22.70 1.39 o 6 6 1 21.87 26.44 2.37 o -5 7 1 0.06 0.81 0.18 o -4 7 1 11.74 11.51 0.70 o -3 7 1 165.80 167.66 2.36 o -2 7 1 41.70 38.31 1.19 o -1 7 1 170.67 174.30 2.13 o 0 7 1 83.78 98.31 2.92 o 1 7 1 20.30 16.36 0.62 o 2 7 1 186.45 191.46 2.53 o 3 7 1 357.91 369.96 4.16 o 4 7 1 26.19 30.17 1.55 o 5 7 1 28.83 22.17 1.72 o -4 8 1 1.26 0.83 0.19 o -3 8 1 85.78 93.34 2.52 o -2 8 1 19.91 17.52 0.78 o -1 8 1 46.22 46.54 1.68 o 0 8 1 4.08 3.51 0.30 o 1 8 1 92.55 97.19 1.52 o 2 8 1 0.06 1.07 0.16 o 3 8 1 26.35 27.88 1.29 o -1 9 1 0.84 1.20 0.17 o 0 9 1 12.16 12.39 0.57 o 1 9 1 19.70 16.72 0.77 o -8 0 2 252.12 317.70 5.92 o -7 0 2 22.69 24.25 2.72 o -6 0 2 2.46 1.89 0.49 o -5 0 2 3.49 2.27 0.11 o -4 0 2 347.22 400.97 2.07 o -3 0 2 2816.14 2946.11 24.92 o -2 0 2 12.70 11.98 0.28 o -1 0 2 1571.57 1367.69 12.54 o 0 0 2 1836.85 -0.21 0.14 o 1 0 2 3324.48 3076.05 23.20 o 2 0 2 1104.71 1111.93 6.16 o 3 0 2 96.67 94.30 0.81 o 4 0 2 28.04 30.19 0.79 o 5 0 2 1234.84 1398.39 28.51 o -8 1 2 26.80 25.05 5.54 o -7 1 2 0.67 0.44 0.36 o -6 1 2 487.92 517.03 7.84 o -5 1 2 102.28 102.32 0.71 o -4 1 2 9.22 15.26 0.32 o -3 1 2 18.06 12.68 0.28 o -2 1 2 1849.13 1897.41 4.43 o -1 1 2 400.71 360.34 1.27 o 0 1 2 4046.79 3717.05 17.57 o 1 1 2 2997.64 2891.73 8.73 o 2 1 2 3506.82 3511.72 12.22 o 3 1 2 3.53 5.30 0.14 o 4 1 2 369.14 366.13 2.00 o 5 1 2 432.62 432.20 6.37 o 6 1 2 64.25 65.60 3.55 o -7 2 2 1.29 1.05 0.29 o -6 2 2 4.30 5.33 0.37 o -5 2 2 799.91 857.42 5.26 o -4 2 2 313.87 337.36 1.33 o -3 2 2 81.86 95.24 0.73 o -2 2 2 772.72 715.84 2.33 o -1 2 2 1756.34 1790.08 5.92 o 0 2 2 2.12 1.59 0.12 o 1 2 2 8216.69 7834.18 47.62 o 2 2 2 1464.10 1449.26 4.27 o 3 2 2 518.88 603.77 2.68 o 4 2 2 71.52 62.80 0.47 o 5 2 2 265.20 281.57 3.23 o 6 2 2 10.43 11.12 1.07 o 7 2 2 20.21 23.90 2.77 o -7 3 2 12.15 9.43 1.00 o -6 3 2 0.18 0.96 0.12 o -5 3 2 163.68 169.47 1.22 o -4 3 2 14.54 15.12 0.46 o -3 3 2 435.45 451.97 2.33 o -2 3 2 1800.72 1877.27 7.85 o -1 3 2 231.14 217.06 1.13 o 0 3 2 786.61 796.47 4.59 o 1 3 2 1826.16 1923.76 8.26 o 2 3 2 1229.03 1289.62 4.32 o 3 3 2 56.33 49.31 0.77 o 4 3 2 178.07 172.32 1.20 o 5 3 2 105.48 95.41 0.83 o 6 3 2 0.84 0.89 0.38 o 7 3 2 3.34 2.89 1.08 o -7 4 2 24.25 24.80 2.54 o -6 4 2 19.58 17.24 0.95 o -5 4 2 35.34 35.48 1.14 o -4 4 2 0.67 1.44 0.12 o -3 4 2 76.03 69.28 0.79 o -2 4 2 691.55 700.34 5.46 o -1 4 2 1342.54 1396.78 7.38 o 0 4 2 9.31 10.60 0.40 o 1 4 2 266.23 297.03 1.95 o 2 4 2 595.46 624.13 2.55 o 3 4 2 147.02 153.16 1.23 o 4 4 2 185.48 194.36 1.74 o 5 4 2 7.17 5.58 0.36 o 6 4 2 80.58 82.27 6.25 o 7 4 2 0.34 1.17 0.50 o -6 5 2 39.15 46.20 1.97 o -5 5 2 34.37 34.91 1.44 o -4 5 2 70.59 74.79 3.41 o -3 5 2 72.99 72.35 1.11 o -2 5 2 43.03 42.91 0.79 o -1 5 2 94.72 109.87 1.34 o 0 5 2 159.48 175.81 1.61 o 1 5 2 1.55 3.49 0.37 o 2 5 2 42.61 46.46 0.90 o 3 5 2 99.93 105.97 1.39 o 4 5 2 56.42 56.81 1.30 o 5 5 2 2.64 2.54 0.22 o 6 5 2 17.34 13.42 1.47 o -6 6 2 8.04 7.97 0.73 o -5 6 2 4.91 4.75 0.30 o -4 6 2 5.54 6.80 0.39 o -3 6 2 8.98 7.04 0.40 o -2 6 2 8.51 8.23 0.42 o -1 6 2 71.32 70.70 1.18 o 0 6 2 12.21 14.73 0.68 o 1 6 2 123.94 131.36 4.20 o 2 6 2 4.15 5.08 0.29 o 3 6 2 11.64 13.25 0.60 o 4 6 2 8.31 6.77 0.46 o 5 6 2 15.75 14.90 1.23 o -5 7 2 1.80 2.51 0.28 o -4 7 2 5.34 6.51 0.34 o -3 7 2 1.48 1.33 0.19 o -2 7 2 96.22 108.06 2.24 o -1 7 2 23.71 23.45 0.84 o 0 7 2 3.77 3.72 0.28 o 1 7 2 43.61 39.98 1.34 o 2 7 2 95.27 91.42 1.61 o 3 7 2 1.53 0.93 0.16 o 4 7 2 27.43 22.74 1.11 o 5 7 2 52.43 48.84 3.11 o -4 8 2 0.50 2.04 0.31 o -3 8 2 10.52 10.34 0.57 o -2 8 2 3.69 3.18 0.23 o -1 8 2 0.54 0.83 0.18 o 0 8 2 1.34 2.71 0.24 o 1 8 2 3.87 3.59 0.24 o 2 8 2 63.53 59.35 1.40 o 3 8 2 25.52 27.83 1.21 o -1 9 2 18.53 18.47 0.88 o 0 9 2 0.15 1.18 0.20 o 1 9 2 44.07 41.73 1.89 o -8 1 3 1.05 1.07 0.38 o -7 1 3 42.23 42.64 3.38 o -6 1 3 8.69 7.68 0.37 o -5 1 3 646.40 689.48 4.77 o -4 1 3 201.94 213.82 0.87 o -3 1 3 926.18 984.84 5.32 o -2 1 3 17.47 13.91 0.28 o -1 1 3 877.89 845.21 2.37 o 0 1 3 143.48 141.66 0.57 o 1 1 3 165.25 150.09 0.93 o 2 1 3 653.93 636.23 2.10 o 3 1 3 713.51 730.71 2.36 o 4 1 3 344.54 346.13 2.91 o 5 1 3 29.59 27.03 1.72 o 6 1 3 4.94 6.37 2.26 o -7 2 3 12.72 10.49 0.97 o -6 2 3 45.38 49.67 0.74 o -5 2 3 4.89 5.75 0.21 o -4 2 3 0.65 0.62 0.08 o -3 2 3 1068.82 1149.83 5.34 o -2 2 3 268.85 283.23 1.50 o -1 2 3 109.97 113.31 0.72 o 0 2 3 535.11 511.68 1.45 o 1 2 3 957.93 984.66 2.01 o 2 2 3 380.82 395.75 1.36 o 3 2 3 406.19 431.12 2.03 o 4 2 3 346.95 341.83 1.71 o 5 2 3 0.06 0.27 0.08 o 6 2 3 80.69 81.27 5.46 o 7 2 3 30.91 35.17 4.06 o -7 3 3 9.95 9.97 1.01 o -6 3 3 76.52 79.36 1.57 o -5 3 3 169.74 170.72 1.31 o -4 3 3 240.92 249.79 1.58 o -3 3 3 27.77 21.80 0.46 o -2 3 3 77.86 67.50 0.71 o -1 3 3 83.86 75.64 0.46 o 0 3 3 210.01 222.35 0.89 o 1 3 3 24.15 17.86 0.44 o 2 3 3 4.92 4.96 0.19 o 3 3 3 44.37 46.17 0.62 o 4 3 3 418.44 425.58 2.32 o 5 3 3 6.43 5.85 0.25 o 6 3 3 176.71 193.22 3.91 o 7 3 3 26.49 26.26 2.72 o -7 4 3 28.84 32.56 2.90 o -6 4 3 56.56 58.30 1.25 o -5 4 3 361.18 351.30 5.05 o -4 4 3 337.68 335.59 3.57 o -3 4 3 5.72 4.18 0.24 o -2 4 3 30.20 23.75 0.72 o -1 4 3 5.07 6.23 0.22 o 0 4 3 440.21 493.03 2.48 o 1 4 3 34.95 32.74 0.89 o 2 4 3 55.34 55.09 1.19 o 3 4 3 139.76 146.92 1.07 o 4 4 3 342.48 347.83 2.26 o 5 4 3 193.03 180.34 2.28 o 6 4 3 2.43 4.18 0.99 o -6 5 3 29.22 34.25 1.57 o -5 5 3 1.99 1.89 0.16 o -4 5 3 145.64 140.07 1.96 o -3 5 3 0.43 0.79 0.16 o -2 5 3 2.66 2.35 0.15 o -1 5 3 72.48 69.87 1.03 o 0 5 3 35.08 34.37 1.20 o 1 5 3 141.34 145.26 1.20 o 2 5 3 2.88 3.64 0.24 o 3 5 3 55.83 56.92 1.07 o 4 5 3 64.01 85.00 1.45 o 5 5 3 0.16 0.94 0.16 o 6 5 3 20.71 25.81 2.68 o -6 6 3 51.03 54.12 3.74 o -5 6 3 28.09 25.23 1.13 o -4 6 3 44.86 41.50 1.15 o -3 6 3 85.68 84.99 1.53 o -2 6 3 1123.16 1184.29 8.70 o -1 6 3 3.10 3.32 0.22 o 0 6 3 458.51 488.73 4.06 o 1 6 3 278.72 282.07 2.42 o 2 6 3 14.21 10.05 0.43 o 3 6 3 395.53 443.91 4.79 o 4 6 3 156.35 148.85 2.68 o 5 6 3 12.59 8.95 0.61 o -5 7 3 2.42 1.70 0.24 o -4 7 3 37.56 39.39 1.51 o -3 7 3 8.98 7.24 0.38 o -2 7 3 15.20 13.31 0.57 o -1 7 3 324.36 336.84 3.97 o 0 7 3 34.02 34.28 1.29 o 1 7 3 4.65 3.69 0.27 o 2 7 3 29.46 33.95 1.05 o 3 7 3 87.55 87.37 1.60 o 4 7 3 25.44 23.26 1.20 o -3 8 3 18.74 20.78 1.03 o -2 8 3 0.01 1.15 0.19 o -1 8 3 9.01 9.83 0.46 o 0 8 3 22.70 21.10 0.88 o 1 8 3 49.54 52.55 1.63 o 2 8 3 40.26 44.73 1.60 o 3 8 3 26.93 25.63 1.16 o -1 9 3 6.27 5.46 0.42 o 0 9 3 0.13 0.76 0.17 o 1 9 3 1.48 1.15 0.20 o -8 0 4 6.17 3.96 0.87 o -7 0 4 13.45 8.45 1.79 o -6 0 4 116.60 105.93 1.25 o -5 0 4 213.09 216.24 1.73 o -4 0 4 2125.05 2348.83 12.12 o -3 0 4 3137.74 3220.37 27.22 o -2 0 4 1434.34 1478.43 6.75 o -1 0 4 6912.31 6148.00 69.98 o 0 0 4 1327.33 1216.02 7.09 o 1 0 4 60.25 43.30 0.39 o 2 0 4 189.66 201.99 0.88 o 3 0 4 1324.44 1322.83 11.61 o 4 0 4 91.38 102.87 1.20 o 5 0 4 30.28 30.59 2.83 o -8 1 4 63.54 62.96 6.06 o -7 1 4 7.89 8.65 0.81 o -6 1 4 281.99 294.12 3.03 o -5 1 4 2.19 4.37 0.21 o -4 1 4 96.92 102.11 0.75 o -3 1 4 2328.02 2463.43 10.06 o -2 1 4 1.21 1.41 0.14 o -1 1 4 3716.98 3564.30 12.43 o 0 1 4 4041.43 3832.33 16.18 o 1 1 4 849.80 808.82 2.42 o 2 1 4 281.96 276.21 0.95 o 3 1 4 515.55 533.51 2.18 o 4 1 4 27.12 27.38 0.66 o 5 1 4 105.21 106.64 1.75 o 6 1 4 330.57 355.83 7.57 o 7 1 4 111.06 108.43 3.18 o -7 2 4 28.72 26.51 2.34 o -6 2 4 3.70 2.87 0.20 o -5 2 4 91.02 86.49 0.85 o -4 2 4 260.56 288.90 1.43 o -3 2 4 455.20 501.88 2.21 o -2 2 4 4.55 5.17 0.16 o -1 2 4 618.81 614.91 1.79 o 0 2 4 406.14 394.60 1.46 o 1 2 4 132.54 102.98 0.47 o 2 2 4 10.84 8.68 0.24 o 3 2 4 396.05 410.30 1.69 o 4 2 4 211.99 204.43 1.15 o 5 2 4 203.93 210.44 2.53 o 6 2 4 5.22 4.60 0.95 o 7 2 4 17.65 14.16 2.05 o -7 3 4 46.98 50.27 4.06 o -6 3 4 0.27 0.72 0.14 o -5 3 4 19.12 14.42 0.47 o -4 3 4 35.51 32.77 0.66 o -3 3 4 117.83 108.57 0.99 o -2 3 4 28.71 19.95 0.39 o -1 3 4 1.09 2.19 0.13 o 0 3 4 318.91 301.34 1.17 o 1 3 4 1397.14 1493.86 5.78 o 2 3 4 61.63 66.76 0.69 o 3 3 4 18.79 20.55 0.57 o 4 3 4 4.51 3.50 0.26 o 5 3 4 8.63 5.79 0.26 o 6 3 4 66.36 77.39 2.94 o 7 3 4 13.21 12.34 1.68 o -7 4 4 5.12 5.80 0.67 o -6 4 4 7.53 9.33 0.69 o -5 4 4 32.88 32.44 0.70 o -4 4 4 3.99 4.04 0.26 o -3 4 4 28.90 27.02 0.98 o -2 4 4 393.47 408.65 3.89 o 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