#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:09:00 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180970 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/50/2205028.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_2205028_Fobs loop_ _publ_author_name 'Hu, He-Jiao' 'Sun, Cui-Rong' 'Zhang, Hong' 'Pan, Yuan-Jiang' _publ_section_title ; N-(Dicyclopropylmethylamino)-4,5-dihydro-1,3-oxazolium dihydrogenphosphate ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o413 _journal_page_last o415 _journal_volume 61 _journal_year 2005 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 97.070 _cell_angle_beta 101.475 _cell_angle_gamma 108.355 _cell_length_a 8.3212 _cell_length_b 8.9609 _cell_length_c 9.8813 _exptl_crystal_F_000 296.00 _reflns_d_resolution_high 0.8378 _cod_data_source_file ci6511Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' xb0078m in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 89.62 _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 1602.68 1554.18 22.40 o 2 0 0 7604.83 7296.28 71.79 o 3 0 0 34.14 30.94 0.40 o 4 0 0 95.59 106.90 1.57 o 5 0 0 126.88 118.79 2.04 o 6 0 0 22.01 22.50 0.71 o 7 0 0 46.14 46.63 1.18 o 8 0 0 116.20 118.76 2.32 o 9 0 0 2.96 3.90 0.55 o -9 1 0 7.62 7.57 0.66 o -8 1 0 60.22 62.77 1.46 o -7 1 0 94.44 92.71 1.79 o -6 1 0 26.83 29.07 0.78 o -5 1 0 27.95 31.47 0.75 o -4 1 0 294.56 314.83 3.20 o -3 1 0 14.73 15.80 0.24 o -2 1 0 204.59 181.54 1.85 o -1 1 0 823.19 837.02 12.88 o 0 1 0 109.17 140.88 2.00 o 2 1 0 312.42 285.61 2.90 o 3 1 0 146.09 141.41 1.53 o 4 1 0 4.59 6.76 0.22 o 5 1 0 80.43 74.46 1.48 o 6 1 0 32.15 27.61 0.85 o 7 1 0 3.97 2.74 0.41 o 8 1 0 4.02 3.24 0.49 o -9 2 0 2.78 3.03 0.46 o -8 2 0 67.76 63.78 1.41 o -7 2 0 6.03 6.12 0.45 o -6 2 0 34.08 38.17 0.89 o -5 2 0 36.56 41.34 0.55 o -4 2 0 12.14 12.96 0.25 o -3 2 0 61.57 46.82 0.55 o -2 2 0 509.74 503.58 4.39 o -1 2 0 2136.82 2182.88 41.63 o 0 2 0 85.87 76.54 1.18 o 1 2 0 2547.92 2612.90 35.37 o 2 2 0 442.37 415.75 5.78 o 3 2 0 1657.95 1681.86 16.53 o 4 2 0 366.24 358.42 3.72 o 5 2 0 67.71 69.92 1.46 o 6 2 0 207.75 205.67 3.51 o 7 2 0 4.15 3.65 0.47 o 8 2 0 7.94 8.59 0.74 o -9 3 0 0.15 0.46 0.43 o -8 3 0 171.21 161.51 3.06 o -7 3 0 93.78 88.05 1.40 o -6 3 0 70.78 71.94 1.01 o -5 3 0 148.10 143.47 1.32 o -4 3 0 607.10 620.12 5.14 o -3 3 0 115.26 88.79 0.83 o -2 3 0 1548.68 1526.13 18.39 o -1 3 0 121.41 136.98 1.50 o 0 3 0 771.67 708.67 9.76 o 1 3 0 895.11 943.84 12.93 o 2 3 0 8.81 12.24 0.39 o 3 3 0 286.74 284.28 3.00 o 4 3 0 118.65 117.90 1.42 o 5 3 0 22.16 20.11 0.74 o 6 3 0 70.47 67.94 1.59 o 7 3 0 6.74 6.26 0.56 o -9 4 0 20.75 18.62 0.92 o -8 4 0 27.50 29.75 1.01 o -7 4 0 191.91 187.26 3.34 o -6 4 0 49.47 47.99 0.75 o -5 4 0 60.51 59.00 0.81 o -4 4 0 70.06 81.30 0.81 o -3 4 0 965.47 1058.20 8.69 o -2 4 0 715.84 743.49 6.45 o -1 4 0 0.11 1.39 0.35 o 0 4 0 3.18 2.06 0.20 o 1 4 0 747.05 782.38 10.84 o 2 4 0 288.19 298.47 4.35 o 3 4 0 29.58 31.65 0.59 o 4 4 0 8.83 9.24 0.36 o 5 4 0 7.42 7.78 0.54 o 6 4 0 0.09 0.06 0.38 o 7 4 0 19.52 21.26 0.97 o -9 5 0 32.73 32.95 1.19 o -8 5 0 0.46 0.70 0.35 o -7 5 0 92.14 96.26 2.03 o -6 5 0 4.22 3.28 0.38 o -5 5 0 37.75 35.93 0.60 o -4 5 0 326.91 338.81 2.91 o -3 5 0 72.25 73.67 1.20 o -2 5 0 270.32 284.64 3.32 o -1 5 0 719.16 706.21 9.86 o 0 5 0 1.52 0.33 0.20 o 1 5 0 351.34 336.02 4.91 o 2 5 0 109.98 106.29 1.83 o 3 5 0 180.29 185.85 2.18 o 4 5 0 0.51 0.26 0.19 o 5 5 0 27.46 30.56 1.06 o 6 5 0 6.27 4.98 0.59 o -9 6 0 58.11 59.11 1.65 o -8 6 0 30.82 29.15 1.07 o -7 6 0 68.20 61.90 1.53 o -6 6 0 0.51 0.00 0.25 o -5 6 0 0.61 1.47 0.63 o -4 6 0 221.70 226.80 2.55 o -3 6 0 332.59 323.13 3.49 o -2 6 0 31.78 30.97 0.59 o -1 6 0 538.69 554.44 7.90 o 0 6 0 79.02 82.62 1.54 o 1 6 0 140.52 135.20 2.28 o 2 6 0 19.52 21.56 0.71 o 3 6 0 3.61 4.16 0.63 o 4 6 0 0.14 0.01 0.24 o 5 6 0 0.40 0.58 0.46 o -9 7 0 62.05 69.16 1.85 o -8 7 0 17.89 19.08 0.90 o -7 7 0 113.76 103.13 2.19 o -6 7 0 2.85 3.94 0.28 o -5 7 0 35.44 34.26 0.65 o -4 7 0 38.02 36.54 0.67 o -3 7 0 1.55 1.96 0.22 o -2 7 0 3.56 2.41 0.33 o -1 7 0 72.09 69.78 1.42 o 0 7 0 12.12 15.51 0.64 o 1 7 0 42.52 42.45 1.07 o 2 7 0 0.25 0.25 0.31 o 3 7 0 3.34 4.23 0.34 o 4 7 0 0.07 0.92 0.39 o -8 8 0 3.48 0.94 0.42 o -7 8 0 3.25 4.27 0.53 o -6 8 0 6.47 4.71 0.34 o -5 8 0 0.10 0.39 0.22 o -4 8 0 17.14 14.01 0.47 o -3 8 0 90.47 90.58 1.31 o -2 8 0 9.28 7.45 0.56 o -1 8 0 291.88 284.73 4.45 o 0 8 0 80.58 80.37 1.67 o 1 8 0 19.71 19.13 0.79 o 2 8 0 38.21 40.77 0.83 o 3 8 0 8.27 8.94 0.51 o -7 9 0 19.33 20.20 0.95 o -6 9 0 4.28 4.39 0.35 o -5 9 0 13.34 13.12 0.51 o -4 9 0 26.50 25.86 0.65 o -3 9 0 33.86 36.82 1.07 o -2 9 0 62.91 64.80 1.51 o -1 9 0 18.25 15.59 0.77 o 0 9 0 1.70 1.56 0.43 o 1 9 0 0.50 0.77 0.38 o -6 10 0 0.37 0.94 0.33 o -5 10 0 10.69 12.81 0.55 o -4 10 0 2.22 3.86 0.53 o -3 10 0 25.00 28.36 1.02 o -2 10 0 0.80 0.74 0.43 o -1 10 0 4.54 3.26 0.53 o 0 -10 1 38.11 39.38 1.24 o 1 -10 1 1.07 1.39 0.46 o 2 -10 1 15.61 12.76 0.77 o 3 -10 1 0.74 1.26 0.45 o 4 -10 1 83.74 85.02 1.85 o 5 -10 1 26.33 29.13 0.76 o 6 -10 1 28.04 30.10 1.18 o -2 -9 1 13.09 15.65 0.84 o -1 -9 1 17.64 17.64 0.83 o 0 -9 1 0.01 0.01 0.37 o 1 -9 1 2.63 1.76 0.41 o 2 -9 1 0.88 0.50 0.37 o 3 -9 1 7.61 6.29 0.53 o 4 -9 1 37.55 38.03 0.80 o 5 -9 1 1.06 1.89 0.34 o 6 -9 1 0.03 0.20 0.38 o 7 -9 1 12.47 10.74 0.76 o -3 -8 1 4.57 3.57 0.53 o -2 -8 1 1.78 1.94 0.41 o -1 -8 1 5.70 4.62 0.46 o 0 -8 1 94.97 90.76 1.80 o 1 -8 1 54.39 59.81 1.34 o 2 -8 1 570.07 555.90 8.08 o 3 -8 1 425.16 435.08 4.72 o 4 -8 1 11.44 10.64 0.89 o 5 -8 1 72.65 72.90 1.95 o 6 -8 1 22.15 22.22 0.89 o 7 -8 1 15.64 15.72 0.83 o 8 -8 1 0.08 0.00 0.44 o -4 -7 1 14.08 14.95 0.54 o -3 -7 1 55.77 54.16 1.29 o -2 -7 1 18.30 15.88 0.67 o -1 -7 1 275.60 268.58 4.17 o 0 -7 1 8.22 7.73 0.47 o 1 -7 1 578.63 602.52 8.62 o 2 -7 1 0.25 0.32 0.26 o 3 -7 1 43.06 42.73 0.75 o 4 -7 1 41.28 40.06 0.71 o 5 -7 1 0.40 0.17 0.20 o 6 -7 1 60.46 60.70 1.47 o 7 -7 1 32.52 36.08 1.15 o 8 -7 1 11.05 8.84 0.71 o -5 -6 1 2.86 3.03 0.53 o -4 -6 1 1.42 3.69 0.41 o -3 -6 1 5.54 5.34 0.43 o -2 -6 1 11.82 9.41 0.51 o -1 -6 1 26.14 22.99 0.71 o 0 -6 1 16.01 16.78 0.58 o 1 -6 1 62.38 53.15 1.12 o 2 -6 1 4.69 4.13 0.24 o 3 -6 1 25.80 27.63 0.42 o 4 -6 1 67.36 63.40 0.72 o 5 -6 1 306.92 295.78 7.71 o 6 -6 1 0.02 0.02 0.25 o 7 -6 1 73.25 74.30 1.73 o 8 -6 1 1.78 2.19 0.48 o 9 -6 1 1.71 2.16 0.50 o -6 -5 1 18.28 22.50 0.99 o -5 -5 1 18.67 18.21 0.80 o -4 -5 1 1.45 2.48 0.33 o -3 -5 1 61.40 57.23 1.19 o -2 -5 1 6.95 5.85 0.40 o -1 -5 1 235.88 245.01 3.69 o 0 -5 1 224.67 244.48 3.66 o 1 -5 1 36.19 37.53 0.83 o 2 -5 1 413.18 444.97 3.77 o 3 -5 1 710.15 722.33 6.71 o 4 -5 1 671.48 686.61 8.63 o 5 -5 1 660.54 650.92 6.37 o 6 -5 1 12.08 15.52 0.65 o 7 -5 1 361.57 340.50 5.63 o 8 -5 1 0.01 0.00 0.32 o 9 -5 1 58.77 61.97 1.68 o -7 -4 1 43.97 47.10 1.43 o -6 -4 1 7.31 7.14 0.64 o -5 -4 1 115.93 121.16 1.55 o -4 -4 1 67.00 67.93 1.31 o -3 -4 1 174.75 178.28 2.77 o -2 -4 1 10.65 9.68 0.39 o -1 -4 1 25.72 31.62 0.71 o 0 -4 1 1187.87 1285.82 17.57 o 1 -4 1 0.02 0.00 0.09 o 2 -4 1 117.02 107.63 1.02 o 3 -4 1 144.72 134.18 3.36 o 4 -4 1 752.61 775.61 6.42 o 5 -4 1 10.55 10.51 0.23 o 6 -4 1 0.01 0.12 0.20 o 7 -4 1 29.51 31.27 0.65 o 8 -4 1 2.51 1.91 0.44 o 9 -4 1 12.73 12.51 0.82 o -7 -3 1 5.67 8.14 0.67 o -6 -3 1 5.77 5.49 0.51 o -5 -3 1 25.76 28.37 0.74 o -4 -3 1 7.84 9.87 0.41 o -3 -3 1 400.72 406.77 5.77 o -2 -3 1 319.32 350.35 4.98 o 0 -3 1 16.37 12.10 0.35 o 1 -3 1 9.25 15.64 0.23 o 2 -3 1 1371.91 1391.25 11.36 o 3 -3 1 414.50 478.31 3.99 o 4 -3 1 7.50 3.52 0.14 o 5 -3 1 67.36 68.55 0.94 o 6 -3 1 218.70 208.66 2.43 o 7 -3 1 15.70 16.15 0.47 o 8 -3 1 218.64 219.44 3.49 o 9 -3 1 9.09 9.89 0.77 o -8 -2 1 18.21 17.24 0.82 o -7 -2 1 0.17 0.01 0.35 o -6 -2 1 77.85 75.54 1.63 o -5 -2 1 9.28 9.98 0.33 o -4 -2 1 23.64 20.67 0.53 o -3 -2 1 199.70 204.38 2.98 o -2 -2 1 20.12 17.23 0.42 o -1 -2 1 2226.23 2267.23 30.71 o 0 -2 1 8031.07 7807.83 243.98 o 1 -2 1 139.87 161.99 1.39 o 2 -2 1 2138.40 2172.67 22.82 o 3 -2 1 34.73 27.71 0.38 o 4 -2 1 3.90 1.96 0.11 o 5 -2 1 0.00 0.17 0.17 o 6 -2 1 3.84 2.84 0.29 o 7 -2 1 21.99 20.08 0.71 o 8 -2 1 89.76 85.02 1.75 o 9 -2 1 10.13 10.12 0.66 o -8 -1 1 0.83 1.42 0.41 o -7 -1 1 61.82 59.40 1.39 o -6 -1 1 56.52 58.69 1.31 o -5 -1 1 349.23 364.70 5.15 o -4 -1 1 80.18 81.39 1.30 o -3 -1 1 263.68 250.09 3.55 o -2 -1 1 597.17 584.80 8.04 o -1 -1 1 1504.63 1432.12 19.49 o 0 -1 1 384.51 397.56 3.31 o 1 -1 1 166.65 145.43 1.52 o 2 -1 1 148.14 144.12 2.19 o 3 -1 1 89.92 87.39 1.46 o 4 -1 1 263.69 278.45 4.22 o 5 -1 1 0.83 0.72 0.19 o 6 -1 1 1.56 1.83 0.29 o 7 -1 1 5.52 4.96 0.44 o 8 -1 1 87.42 83.61 1.78 o 9 -1 1 11.52 12.25 0.77 o 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o -5 2 1 36.92 38.46 0.46 o -4 2 1 35.52 51.53 0.54 o -3 2 1 960.85 1049.15 8.60 o -2 2 1 1755.94 1739.63 30.21 o -1 2 1 1760.08 1842.96 18.35 o 0 2 1 1752.45 1757.12 24.93 o 1 2 1 58.30 65.56 1.11 o 2 2 1 20.37 20.37 0.35 o 3 2 1 194.58 217.29 2.90 o 4 2 1 103.49 100.17 1.20 o 5 2 1 41.22 46.84 1.13 o 6 2 1 41.27 37.37 1.10 o 7 2 1 3.51 5.19 0.54 o 8 2 1 13.21 15.01 0.89 o -9 3 1 9.07 8.49 0.69 o -8 3 1 3.43 4.61 0.46 o -7 3 1 6.53 3.71 0.41 o -6 3 1 1.88 1.65 0.17 o -5 3 1 205.60 222.18 1.96 o -4 3 1 582.67 607.96 7.19 o -3 3 1 527.78 574.87 5.82 o -2 3 1 1275.88 1235.01 15.00 o -1 3 1 150.41 134.47 1.49 o 0 3 1 116.36 132.51 2.01 o 1 3 1 912.63 910.46 9.02 o 2 3 1 13.43 13.40 0.32 o 3 3 1 381.00 383.31 3.97 o 4 3 1 0.17 0.13 0.15 o 5 3 1 3.42 4.06 0.43 o 6 3 1 3.78 4.48 0.50 o 7 3 1 5.68 7.90 0.66 o -9 4 1 55.01 53.78 1.48 o -8 4 1 43.44 39.67 1.19 o -7 4 1 588.87 574.60 8.97 o -6 4 1 34.08 37.16 0.63 o -5 4 1 248.45 237.84 2.60 o -4 4 1 572.46 584.92 4.88 o -3 4 1 5.71 7.48 0.59 o -2 4 1 163.06 156.21 1.75 o 0 4 1 0.03 0.47 0.17 o 1 4 1 865.43 852.35 8.51 o 2 4 1 46.86 51.41 0.74 o 3 4 1 29.29 29.65 0.77 o 4 4 1 0.08 0.22 0.19 o 5 4 1 0.17 1.63 0.40 o 6 4 1 5.92 4.77 0.51 o -9 5 1 27.16 29.37 1.12 o -8 5 1 39.97 42.98 1.26 o -7 5 1 199.66 201.98 3.58 o -6 5 1 119.57 120.63 1.98 o -5 5 1 16.62 14.55 0.43 o -4 5 1 809.02 840.84 19.85 o -3 5 1 132.53 149.56 4.33 o -2 5 1 1315.76 1398.22 17.78 o -1 5 1 57.70 47.84 1.00 o 0 5 1 122.82 123.84 2.04 o 1 5 1 45.87 45.67 0.70 o 2 5 1 5.74 6.43 0.30 o 3 5 1 44.23 42.21 0.72 o 4 5 1 13.60 11.69 0.62 o 5 5 1 12.44 14.66 0.79 o 6 5 1 0.01 0.14 0.46 o -9 6 1 59.77 57.41 1.60 o -8 6 1 51.72 44.10 1.29 o -7 6 1 144.37 143.79 2.75 o -6 6 1 100.74 94.76 1.27 o -5 6 1 87.55 84.66 1.15 o -4 6 1 43.25 39.34 0.68 o -3 6 1 143.21 141.31 1.71 o -2 6 1 11.63 10.66 0.50 o -1 6 1 636.43 659.48 9.33 o 0 6 1 5.31 4.94 0.42 o 1 6 1 82.85 85.05 1.15 o 2 6 1 1.13 0.62 0.20 o 3 6 1 18.35 17.75 0.50 o 4 6 1 45.83 51.46 1.38 o 5 6 1 2.06 2.47 0.48 o -9 7 1 44.79 46.54 1.43 o -8 7 1 1.32 1.24 0.40 o -7 7 1 15.06 14.73 0.76 o -6 7 1 1.99 1.90 0.24 o -5 7 1 11.45 13.12 1.39 o -4 7 1 11.22 12.73 0.59 o -3 7 1 556.14 557.96 5.89 o -2 7 1 11.34 11.36 0.53 o -1 7 1 308.71 318.47 4.83 o 0 7 1 28.76 27.22 0.82 o 1 7 1 10.05 9.17 0.38 o 2 7 1 27.21 27.87 0.86 o 3 7 1 0.07 0.44 0.27 o 4 7 1 0.92 1.03 0.47 o -8 8 1 0.06 0.06 0.38 o -7 8 1 6.40 5.24 0.51 o -6 8 1 27.94 20.27 0.56 o -5 8 1 46.85 45.34 0.83 o -4 8 1 4.04 2.89 0.28 o -3 8 1 13.31 12.13 0.62 o -2 8 1 7.57 6.14 0.48 o -1 8 1 201.58 192.22 3.21 o 0 8 1 1.53 1.43 0.38 o 1 8 1 110.66 108.74 1.49 o 2 8 1 41.43 43.31 0.86 o 3 8 1 4.19 3.63 0.56 o -7 9 1 1.99 3.84 0.56 o -6 9 1 0.16 0.25 0.26 o -5 9 1 29.59 33.16 1.06 o -4 9 1 11.62 11.27 0.48 o -3 9 1 66.97 73.96 1.62 o -2 9 1 33.63 34.67 1.06 o -1 9 1 31.80 32.04 1.03 o 0 9 1 116.25 120.72 2.33 o 1 9 1 5.54 4.33 0.54 o -6 10 1 6.88 8.54 0.51 o -5 10 1 27.22 28.44 0.76 o -4 10 1 0.00 0.30 0.41 o -3 10 1 18.65 19.90 0.90 o -2 10 1 1.75 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