#------------------------------------------------------------------------------ #$Date: 2009-11-11 20:41:08 +0200 (Wed, 11 Nov 2009) $ #$Revision: 840 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2223525.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_2223525_Fobs loop_ _publ_author_name 'Parrish, Damon' 'Glass, Brian' 'Rehberg, Gretchen M.' 'Kastner, Margaret E.' _publ_section_title ; 4,5-Dichloro-2H-1,3-oxazine-2,6(3H)-dione ; _journal_coeditor_code PV2198 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2356 _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 112.359 _cell_angle_gamma 90.000 _cell_length_a 10.2290 _cell_length_b 5.2549 _cell_length_c 12.2766 _exptl_crystal_F_000 360.00 _reflns_d_resolution_high 0.7683 _[local]_cod_data_source_file pv2198Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' BG1P in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 142.82 _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 4.06 7.04 0.30 o 2 0 0 552.84 499.94 4.48 o 3 0 0 591.26 591.01 6.01 o 4 0 0 61.56 64.16 1.14 o 5 0 0 799.08 761.02 9.23 o 6 0 0 111.85 142.93 2.42 o 7 0 0 34.08 45.12 1.19 o 8 0 0 206.61 202.18 3.47 o 9 0 0 629.83 588.52 8.47 o 10 0 0 302.22 279.33 5.04 o 11 0 0 12.91 7.41 1.28 o 12 0 0 0.21 -0.69 1.19 o 1 1 0 166.78 172.87 2.79 o 2 1 0 6783.12 6537.17 16.48 o 3 1 0 1260.87 1196.43 9.22 o 4 1 0 6.75 5.31 0.51 o 5 1 0 1.04 1.57 0.58 o 6 1 0 148.67 143.99 2.62 o 7 1 0 1240.12 1312.46 16.07 o 8 1 0 18.16 18.73 1.11 o 9 1 0 45.48 46.38 1.40 o 10 1 0 64.89 60.89 1.62 o 11 1 0 47.68 40.54 1.64 o 12 1 0 31.74 29.34 1.68 o 0 2 0 2825.41 2974.97 14.89 o 1 2 0 756.35 781.84 7.67 o 2 2 0 487.67 527.53 6.70 o 3 2 0 4.50 2.03 0.48 o 4 2 0 310.40 295.02 4.27 o 5 2 0 169.92 175.15 2.91 o 6 2 0 685.23 685.66 9.18 o 7 2 0 81.18 90.50 1.92 o 8 2 0 7.21 7.04 1.00 o 9 2 0 26.61 21.17 1.16 o 10 2 0 15.48 11.12 1.16 o 11 2 0 5.93 7.48 1.20 o 1 3 0 3067.27 2981.45 54.15 o 2 3 0 176.95 156.44 2.49 o 3 3 0 17.51 15.92 0.78 o 4 3 0 78.51 73.35 1.51 o 5 3 0 114.29 120.65 2.26 o 6 3 0 537.99 598.75 8.11 o 7 3 0 1.53 3.30 0.96 o 8 3 0 222.68 229.51 3.81 o 9 3 0 0.74 0.24 1.02 o 10 3 0 22.40 23.67 1.38 o 11 3 0 9.55 10.87 1.38 o 0 4 0 342.85 336.00 4.78 o 1 4 0 1162.61 1146.30 13.91 o 2 4 0 4.73 6.55 0.79 o 3 4 0 75.65 72.22 1.47 o 4 4 0 0.22 1.03 0.79 o 5 4 0 1.70 1.67 0.90 o 6 4 0 30.34 33.51 1.38 o 7 4 0 25.11 24.30 1.35 o 8 4 0 85.81 86.09 2.01 o 9 4 0 88.38 85.04 2.03 o 1 5 0 35.08 31.51 1.20 o 2 5 0 191.19 178.13 2.83 o 3 5 0 31.39 28.48 1.21 o 4 5 0 93.57 100.71 2.03 o 5 5 0 9.58 15.40 1.30 o 6 5 0 43.81 56.31 1.85 o 7 5 0 11.31 9.40 1.33 o 8 5 0 73.30 80.24 2.13 o 0 6 0 0.38 0.06 1.02 o 1 6 0 24.29 25.72 1.33 o 2 6 0 4.62 6.79 1.13 o 3 6 0 31.14 35.63 1.50 o 4 6 0 6.72 8.24 1.40 o 5 6 0 37.69 40.86 1.86 o -12 1 1 26.95 26.00 1.58 o -11 1 1 15.11 12.21 1.28 o -10 1 1 25.20 21.48 1.23 o -9 1 1 60.09 59.38 1.47 o -8 1 1 67.85 64.26 1.51 o -7 1 1 43.03 56.63 1.36 o -6 1 1 67.91 65.41 1.38 o -5 1 1 272.86 290.66 4.20 o -4 1 1 467.68 402.31 5.99 o -3 1 1 3921.02 3478.41 15.81 o -2 1 1 740.71 651.98 5.86 o -1 1 1 461.86 441.20 4.31 o 0 1 1 661.66 650.98 35.77 o 1 1 1 4624.26 4524.90 12.56 o 2 1 1 0.76 5.70 0.47 o 3 1 1 936.30 901.54 8.44 o 4 1 1 3.25 3.02 0.51 o 5 1 1 322.30 333.24 4.83 o 6 1 1 1161.27 1114.53 7.50 o 7 1 1 527.11 567.52 7.87 o 8 1 1 6.18 6.27 0.97 o 9 1 1 63.81 57.46 1.57 o 10 1 1 0.17 -0.13 1.02 o 11 1 1 0.31 2.43 1.16 o -12 2 1 0.43 0.93 1.28 o -11 2 1 88.36 90.81 2.17 o -10 2 1 154.46 149.33 2.84 o -9 2 1 183.50 183.09 3.24 o -8 2 1 37.60 36.90 1.23 o -7 2 1 33.27 37.96 1.26 o -6 2 1 496.70 521.46 7.81 o -5 2 1 613.10 599.74 9.27 o -4 2 1 1320.10 1248.50 11.85 o -3 2 1 47.94 41.05 0.90 o -2 2 1 1480.62 1354.62 10.66 o -1 2 1 3270.00 3335.48 16.13 o 0 2 1 1696.35 1714.59 47.58 o 1 2 1 699.38 696.70 7.43 o 2 2 1 109.78 122.58 1.87 o 3 2 1 97.74 83.93 1.46 o 4 2 1 1737.12 1715.84 14.63 o 5 2 1 881.57 884.96 11.73 o 6 2 1 130.92 131.71 2.39 o 7 2 1 976.05 1061.54 15.84 o 8 2 1 249.24 241.06 3.99 o 9 2 1 15.20 14.38 1.17 o 10 2 1 3.08 3.44 1.09 o 11 2 1 1.72 2.48 1.14 o -11 3 1 63.35 58.51 1.96 o -10 3 1 24.08 19.59 1.40 o -9 3 1 5.50 6.22 1.10 o -8 3 1 11.81 15.95 1.11 o -7 3 1 13.23 17.98 1.19 o -6 3 1 489.07 526.22 7.61 o -5 3 1 282.09 284.49 4.32 o -4 3 1 1392.85 1430.38 14.76 o -3 3 1 1091.65 1048.89 11.70 o -2 3 1 521.29 522.95 6.55 o -1 3 1 118.99 114.73 1.85 o 0 3 1 0.57 2.23 0.40 o 1 3 1 85.25 89.98 1.57 o 2 3 1 3.16 5.90 0.62 o 3 3 1 12.58 13.69 0.73 o 4 3 1 0.07 -0.20 0.72 o 5 3 1 606.91 658.65 9.48 o 6 3 1 425.64 458.62 6.60 o 7 3 1 53.92 54.98 1.57 o 8 3 1 96.99 92.99 1.95 o 9 3 1 9.93 9.06 1.11 o 10 3 1 0.88 0.25 1.17 o -10 4 1 0.02 4.01 1.14 o -9 4 1 0.01 -0.41 1.07 o -8 4 1 7.34 4.60 1.13 o -7 4 1 109.53 110.16 2.10 o -6 4 1 46.95 50.77 1.51 o -5 4 1 38.28 37.18 1.31 o -4 4 1 0.07 -0.69 0.80 o -3 4 1 17.67 20.20 0.93 o -2 4 1 27.12 27.77 0.97 o -1 4 1 111.33 124.93 2.04 o 0 4 1 2.77 1.36 0.51 o 1 4 1 111.08 104.18 1.85 o 2 4 1 351.76 363.48 5.26 o 3 4 1 0.22 0.20 0.79 o 4 4 1 0.02 0.96 0.83 o 5 4 1 10.27 9.96 1.04 o 6 4 1 2.43 1.31 1.09 o 7 4 1 9.18 9.10 1.14 o 8 4 1 6.42 10.68 1.19 o 9 4 1 35.42 28.12 1.57 o -8 5 1 47.33 47.54 1.76 o -7 5 1 8.17 7.86 1.28 o -6 5 1 21.26 23.23 1.45 o -5 5 1 22.08 24.44 1.33 o -4 5 1 36.92 36.80 1.41 o -3 5 1 101.11 101.75 2.01 o -2 5 1 64.99 64.45 1.53 o -1 5 1 19.76 19.07 1.04 o 0 5 1 168.12 167.38 3.62 o 1 5 1 32.88 31.32 1.24 o 2 5 1 53.36 53.20 1.41 o 3 5 1 146.60 145.16 2.52 o 4 5 1 41.78 41.21 1.47 o 5 5 1 31.63 38.22 1.57 o 6 5 1 94.36 111.15 2.39 o 7 5 1 6.43 7.92 1.35 o 8 5 1 12.72 13.69 1.44 o -6 6 1 0.81 0.52 1.38 o -5 6 1 132.25 142.68 2.95 o -4 6 1 36.86 35.25 1.68 o -3 6 1 24.49 25.69 1.40 o -2 6 1 57.22 58.58 1.74 o -1 6 1 127.75 132.31 2.49 o 0 6 1 0.01 -0.27 0.71 o 1 6 1 3.85 4.36 1.04 o 2 6 1 0.12 1.04 1.02 o 3 6 1 0.26 0.03 1.09 o 4 6 1 65.87 73.52 2.06 o 5 6 1 77.91 85.08 2.41 o -12 0 2 57.37 62.56 1.88 o -11 0 2 12.46 11.29 1.17 o -10 0 2 13.92 10.58 1.02 o -9 0 2 5.34 5.12 0.89 o -8 0 2 75.62 72.09 1.54 o -7 0 2 75.97 61.76 1.37 o -6 0 2 9438.57 10240.71 39.23 o -5 0 2 1179.21 1165.06 10.90 o -4 0 2 109.55 85.08 1.42 o -3 0 2 634.59 626.60 5.97 o -2 0 2 609.00 517.78 4.63 o -1 0 2 2439.15 2495.55 6.54 o 0 0 2 87.21 104.37 1.65 o 1 0 2 2891.73 2949.00 11.83 o 2 0 2 447.11 429.09 5.17 o 3 0 2 7659.80 6324.65 16.96 o 4 0 2 2397.55 2108.66 14.86 o 5 0 2 5.44 3.98 0.65 o 6 0 2 58.80 64.30 1.41 o 7 0 2 85.08 90.83 1.89 o 8 0 2 7.29 7.78 1.04 o 9 0 2 32.42 25.11 1.36 o 10 0 2 47.75 46.04 1.62 o 11 0 2 75.58 73.43 2.12 o -12 1 2 1.11 1.78 1.13 o -11 1 2 22.43 21.76 1.28 o -10 1 2 0.59 0.73 0.90 o -9 1 2 228.40 218.98 3.69 o -8 1 2 221.67 210.60 3.68 o -7 1 2 79.83 85.22 1.78 o -6 1 2 6.19 12.28 0.76 o -5 1 2 107.39 85.74 1.57 o -4 1 2 3527.75 3437.68 17.67 o -3 1 2 3932.91 3858.57 16.73 o -2 1 2 116.63 133.53 2.07 o -1 1 2 10.15 10.05 0.42 o 0 1 2 31.32 33.18 3.96 o 1 1 2 20398.87 21991.97 43.04 o 2 1 2 1941.62 2147.05 12.45 o 3 1 2 30.65 28.45 0.71 o 4 1 2 342.69 353.55 5.24 o 5 1 2 351.38 343.63 5.11 o 6 1 2 356.66 365.05 5.30 o 7 1 2 448.08 484.77 7.64 o 8 1 2 114.59 117.56 2.27 o 9 1 2 0.74 2.81 1.00 o 10 1 2 94.03 89.74 2.03 o 11 1 2 21.21 20.22 1.50 o -12 2 2 14.69 11.47 1.43 o -11 2 2 40.71 39.19 1.64 o -10 2 2 6.15 6.93 1.11 o -9 2 2 4.98 3.70 1.03 o -8 2 2 60.37 59.72 1.45 o -7 2 2 22.63 27.20 1.14 o -6 2 2 257.37 262.21 3.97 o -5 2 2 109.19 103.50 1.82 o -4 2 2 548.52 570.88 8.00 o -3 2 2 3.04 5.28 0.51 o -2 2 2 350.30 334.75 4.47 o -1 2 2 79.00 81.71 1.36 o 0 2 2 2491.07 2507.57 94.91 o 1 2 2 545.97 633.69 7.48 o 2 2 2 99.57 121.51 1.99 o 3 2 2 849.16 889.01 10.01 o 4 2 2 9.36 12.49 0.73 o 5 2 2 29.51 29.12 0.99 o 6 2 2 10.94 11.61 1.00 o 7 2 2 69.00 77.53 1.93 o 8 2 2 78.86 83.57 1.84 o 9 2 2 144.82 134.29 2.64 o 10 2 2 0.59 1.78 1.14 o 11 2 2 0.76 0.03 1.24 o -11 3 2 20.39 16.00 1.55 o -10 3 2 16.40 16.03 1.33 o -9 3 2 0.02 0.45 1.00 o -8 3 2 9.74 8.71 1.07 o -7 3 2 375.05 394.86 5.80 o -6 3 2 3.96 4.78 1.00 o -5 3 2 970.02 940.78 13.08 o -4 3 2 229.81 199.11 3.37 o -3 3 2 57.13 50.56 1.09 o -2 3 2 24.51 26.12 0.78 o -1 3 2 413.88 380.42 5.60 o 0 3 2 754.44 758.35 41.63 o 1 3 2 0.32 1.23 0.58 o 2 3 2 1266.43 1249.37 12.94 o 3 3 2 12.64 14.41 0.79 o 4 3 2 132.99 134.63 2.35 o 5 3 2 217.28 279.76 4.60 o 6 3 2 2.09 2.34 0.96 o 7 3 2 10.98 12.05 1.14 o 8 3 2 3.09 3.36 1.04 o 9 3 2 0.77 1.59 1.10 o 10 3 2 31.95 32.68 1.67 o -10 4 2 1.08 3.19 1.20 o -9 4 2 0.79 2.03 1.06 o -8 4 2 6.21 5.87 1.10 o -7 4 2 200.76 205.51 3.45 o -6 4 2 18.04 18.49 1.19 o -5 4 2 1484.62 1507.24 18.92 o -4 4 2 3.90 3.89 0.90 o -3 4 2 260.71 249.84 4.08 o -2 4 2 298.07 302.07 4.34 o -1 4 2 26.85 26.50 0.93 o 0 4 2 362.58 345.21 7.97 o 1 4 2 31.55 31.34 1.06 o 2 4 2 407.33 404.32 5.65 o 3 4 2 574.39 566.92 7.50 o 4 4 2 242.35 253.12 3.92 o 5 4 2 91.81 103.42 2.06 o 6 4 2 71.94 73.93 1.82 o 7 4 2 16.97 12.42 1.27 o 8 4 2 5.60 5.88 1.19 o 9 4 2 66.37 69.42 2.02 o -8 5 2 11.66 11.33 1.23 o -7 5 2 21.10 17.74 1.43 o -6 5 2 19.66 23.70 1.44 o -5 5 2 3.75 4.70 1.14 o -4 5 2 112.29 113.06 2.42 o -3 5 2 256.41 271.00 4.27 o -2 5 2 13.70 14.93 1.04 o -1 5 2 16.67 16.30 1.06 o 0 5 2 15.26 15.84 0.77 o 1 5 2 38.38 37.01 1.28 o 2 5 2 292.60 298.88 4.45 o 3 5 2 48.56 42.10 1.40 o 4 5 2 3.18 5.35 0.99 o 5 5 2 73.35 70.18 1.91 o 6 5 2 140.72 160.10 2.91 o 7 5 2 11.13 9.65 1.47 o -6 6 2 17.23 23.10 1.78 o -5 6 2 82.35 82.72 2.27 o -4 6 2 1.87 3.16 1.19 o -3 6 2 29.81 28.16 1.47 o -2 6 2 5.92 8.45 1.11 o -1 6 2 0.94 -0.20 1.07 o 0 6 2 32.36 36.46 1.07 o 1 6 2 93.74 93.88 2.02 o 2 6 2 0.42 -1.11 1.11 o 3 6 2 0.32 0.79 1.10 o 4 6 2 4.62 3.78 1.28 o 5 6 2 36.26 45.24 1.95 o -12 1 3 2.40 2.34 1.14 o -11 1 3 4.30 2.33 1.10 o -10 1 3 34.39 38.00 1.33 o -9 1 3 475.70 433.58 6.27 o -8 1 3 357.53 342.81 5.26 o -7 1 3 3.04 2.16 0.73 o -6 1 3 2.13 -0.47 0.62 o -5 1 3 695.43 727.09 9.24 o -4 1 3 463.36 501.45 6.79 o -3 1 3 1456.98 1421.91 10.29 o -2 1 3 41.65 33.97 0.72 o -1 1 3 524.15 495.20 5.47 o 0 1 3 6007.92 6010.16 157.91 o 1 1 3 5216.48 5450.57 14.51 o 2 1 3 247.07 281.13 4.06 o 3 1 3 728.50 750.17 8.82 o 4 1 3 67.59 68.49 1.31 o 5 1 3 34.51 36.76 1.07 o 6 1 3 150.32 158.55 2.90 o 7 1 3 0.17 -1.00 1.00 o 8 1 3 328.72 341.58 5.72 o 9 1 3 34.99 37.52 1.48 o 10 1 3 10.90 12.59 1.30 o 11 1 3 4.58 6.79 1.33 o -12 2 3 15.52 17.46 1.38 o -11 2 3 18.72 17.15 1.31 o -10 2 3 110.36 99.19 2.03 o -9 2 3 36.17 29.55 1.26 o -8 2 3 664.49 662.09 9.85 o -7 2 3 964.53 1028.10 14.60 o -6 2 3 900.45 915.20 12.48 o -5 2 3 21.16 22.30 0.80 o -4 2 3 31.64 34.99 0.85 o -3 2 3 510.79 482.69 5.81 o -2 2 3 1127.04 1071.24 10.04 o -1 2 3 1098.91 1086.72 9.90 o 0 2 3 356.54 369.34 13.11 o 1 2 3 1050.91 1106.44 10.33 o 2 2 3 6009.17 6882.27 58.60 o 3 2 3 467.17 434.81 6.15 o 4 2 3 11.36 14.95 0.79 o 5 2 3 21.72 22.41 1.00 o 6 2 3 128.52 140.47 2.70 o 7 2 3 365.94 418.25 6.28 o 8 2 3 15.51 18.33 1.27 o 9 2 3 5.89 8.52 1.17 o 10 2 3 28.84 29.13 1.54 o -11 3 3 0.25 0.25 1.21 o -10 3 3 315.77 304.53 5.11 o -9 3 3 241.94 223.33 3.81 o -8 3 3 118.22 114.58 2.18 o -7 3 3 6.86 10.15 1.04 o -6 3 3 0.03 5.93 0.95 o -5 3 3 75.62 84.85 1.82 o -4 3 3 173.75 165.62 2.74 o -3 3 3 55.64 54.54 1.07 o -2 3 3 76.47 69.40 1.12 o -1 3 3 373.79 332.22 4.69 o 0 3 3 1780.63 1724.99 84.82 o 1 3 3 481.08 449.69 6.40 o 2 3 3 215.11 212.50 3.38 o 3 3 3 2.31 0.17 0.73 o 4 3 3 293.43 292.75 4.42 o 5 3 3 1.07 3.32 0.96 o 6 3 3 31.28 32.54 1.33 o 7 3 3 0.17 0.93 1.07 o 8 3 3 44.81 47.28 1.60 o 9 3 3 36.32 31.77 1.57 o -10 4 3 0.91 1.00 1.19 o -9 4 3 0.24 0.59 1.04 o -8 4 3 0.76 1.59 0.95 o -7 4 3 3.43 2.86 1.04 o -6 4 3 15.08 15.99 1.23 o -5 4 3 14.95 15.33 1.14 o -4 4 3 619.12 573.46 7.82 o -3 4 3 182.38 167.16 2.84 o -2 4 3 32.43 29.14 1.07 o -1 4 3 54.10 47.39 1.17 o 0 4 3 41.14 41.60 3.01 o 1 4 3 105.38 104.52 1.88 o 2 4 3 5.98 4.54 0.85 o 3 4 3 242.28 219.85 3.33 o 4 4 3 87.15 95.85 1.82 o 5 4 3 39.78 48.29 1.57 o 6 4 3 0.90 3.26 1.14 o 7 4 3 47.36 52.71 1.78 o 8 4 3 10.22 10.23 1.28 o -9 5 3 18.83 20.17 1.48 o -8 5 3 22.08 23.27 1.47 o -7 5 3 5.74 3.68 1.21 o -6 5 3 166.20 176.86 3.34 o -5 5 3 41.87 43.72 1.57 o -4 5 3 32.26 34.60 1.50 o -3 5 3 36.40 35.69 1.37 o -2 5 3 23.35 23.73 1.14 o -1 5 3 12.94 11.76 1.03 o 0 5 3 79.56 74.95 2.20 o 1 5 3 69.61 71.41 1.57 o 2 5 3 0.94 1.21 0.92 o 3 5 3 71.03 74.54 1.72 o 4 5 3 26.83 23.71 1.37 o 5 5 3 35.57 41.70 1.68 o 6 5 3 77.53 90.77 2.29 o 7 5 3 2.91 5.22 1.33 o -6 6 3 0.76 -1.07 1.40 o -5 6 3 2.86 2.38 1.30 o -4 6 3 11.29 12.29 1.30 o -3 6 3 0.01 -0.11 1.07 o -2 6 3 5.37 4.84 1.10 o -1 6 3 82.79 76.57 1.89 o 0 6 3 2.56 3.25 0.73 o 1 6 3 9.24 11.36 1.23 o 2 6 3 112.94 99.94 2.18 o 3 6 3 30.97 25.65 1.51 o 4 6 3 1.78 1.65 1.24 o -13 0 4 45.17 51.93 1.82 o -12 0 4 323.36 304.74 5.04 o -11 0 4 5.35 4.77 1.06 o -10 0 4 126.96 118.46 2.32 o -9 0 4 57.59 54.60 1.40 o -8 0 4 88.96 96.59 1.85 o -7 0 4 239.00 227.07 3.74 o -6 0 4 7.21 6.17 0.64 o -5 0 4 47.39 60.54 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