#------------------------------------------------------------------------------ #$Date: 2012-01-03 14:54:16 +0200 (Tue, 03 Jan 2012) $ #$Revision: 31968 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/28/2232841.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_2232841_Fobs loop_ _publ_author_name 'Yang, Jie' _publ_section_title ; tert-Butyl 6-oxo-2,7-diazaspiro[4.4]nonane-2-carboxylate ; _journal_coeditor_code LH5363 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3492 _journal_volume 67 _journal_year 2011 _space_group_IT_number 5 _symmetry_space_group_name_Hall 'C 2y' _symmetry_space_group_name_H-M 'C 1 2 1' _cell_angle_alpha 90.000 _cell_angle_beta 97.029 _cell_angle_gamma 90.000 _cell_length_a 10.4953 _cell_length_b 6.2832 _cell_length_c 19.2466 _exptl_crystal_F_000 520.00 _reflns_d_resolution_high 0.7696 _[local]_cod_data_source_file lh5363Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' mx1168 in C2' _shelx_refln_list_code 4 _shelx_f_calc_maximum 112.94 _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' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -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 0 284.71 268.15 4.99 o 4 0 0 2408.03 2371.94 75.37 o 6 0 0 312.76 349.03 16.83 o 8 0 0 1345.86 1299.81 68.39 o 10 0 0 673.05 835.73 47.07 o 12 0 0 102.83 127.62 19.80 o 1 1 0 1687.90 1599.11 21.10 o 3 1 0 1750.97 1662.86 28.00 o 5 1 0 75.54 82.42 3.49 o 7 1 0 54.24 55.97 7.06 o 9 1 0 14.60 18.71 4.33 o 11 1 0 334.79 334.97 19.20 o 13 1 0 203.91 203.71 19.55 o 0 2 0 5.40 5.16 0.92 o 2 2 0 156.01 138.66 4.38 o 4 2 0 522.19 591.43 12.05 o 6 2 0 795.46 749.96 53.88 o 8 2 0 63.60 72.14 18.24 o 10 2 0 64.23 63.29 16.91 o 12 2 0 5.61 19.29 6.00 o 1 3 0 1827.19 1798.79 16.01 o 3 3 0 784.75 755.05 12.76 o 5 3 0 257.23 278.85 12.22 o 7 3 0 71.98 72.44 6.59 o 9 3 0 192.95 231.25 36.32 o 11 3 0 187.56 181.99 32.85 o 0 4 0 1044.55 1005.96 20.44 o 2 4 0 68.51 72.24 3.15 o 4 4 0 103.11 116.65 9.00 o 6 4 0 37.81 56.63 15.79 o 8 4 0 215.99 241.34 49.90 o 10 4 0 42.82 27.87 7.05 o 1 5 0 394.23 405.37 13.49 o 3 5 0 818.51 831.68 25.03 o 5 5 0 190.52 201.49 18.23 o 7 5 0 45.35 44.86 6.55 o 9 5 0 94.19 84.10 12.34 o 0 6 0 307.85 312.83 18.57 o 2 6 0 75.27 82.41 4.42 o 4 6 0 22.09 23.58 4.77 o 6 6 0 21.34 30.86 5.67 o 8 6 0 1.29 9.96 3.52 o 1 7 0 45.15 37.55 5.10 o 3 7 0 45.00 50.19 9.45 o 5 7 0 38.83 35.01 5.62 o 0 8 0 398.67 437.39 53.25 o 2 8 0 30.45 32.75 5.54 o -12 0 1 75.57 87.78 16.43 o -10 0 1 109.27 105.26 12.30 o -8 0 1 73.48 68.39 9.09 o -6 0 1 271.16 279.90 15.93 o -4 0 1 744.78 687.86 35.10 o 2 0 1 5935.28 5882.11 230.16 o 4 0 1 3013.07 3111.77 171.79 o 6 0 1 1250.40 1305.42 48.56 o 8 0 1 163.79 195.82 16.95 o 10 0 1 19.07 63.24 9.96 o 12 0 1 117.04 120.74 19.86 o -13 1 1 31.62 20.31 6.70 o -11 1 1 41.30 39.89 8.20 o -9 1 1 768.66 774.98 30.72 o -7 1 1 279.52 252.51 13.50 o -5 1 1 946.69 954.47 34.53 o -3 1 1 1058.74 986.99 19.78 o -1 1 1 1801.04 1650.79 26.72 o 1 1 1 5249.57 5274.10 29.97 o 3 1 1 1469.29 1461.10 15.92 o 5 1 1 499.61 481.61 10.37 o 7 1 1 414.99 430.84 20.06 o 9 1 1 217.84 237.73 12.67 o 11 1 1 129.04 120.96 9.52 o 13 1 1 2.34 31.65 14.95 o -12 2 1 134.00 118.21 12.28 o -10 2 1 3.03 11.11 4.16 o -8 2 1 340.46 289.69 14.15 o -6 2 1 683.24 751.33 25.01 o -4 2 1 368.32 406.98 6.35 o -2 2 1 635.02 613.60 8.65 o 0 2 1 8483.67 9421.22 69.43 o 2 2 1 675.11 613.75 8.62 o 4 2 1 535.99 526.86 9.10 o 6 2 1 274.09 293.50 20.33 o 8 2 1 633.69 637.64 37.27 o 10 2 1 125.69 108.33 8.14 o 12 2 1 31.95 59.83 25.35 o -11 3 1 300.24 263.60 27.05 o -9 3 1 84.47 71.70 7.74 o -7 3 1 26.84 28.94 11.00 o -5 3 1 599.18 563.40 19.41 o -3 3 1 1657.66 1704.88 29.13 o -1 3 1 588.40 594.71 7.07 o 1 3 1 1442.99 1440.29 14.06 o 3 3 1 635.30 640.98 23.24 o 5 3 1 1729.67 1940.54 75.58 o 7 3 1 132.43 118.87 17.85 o 9 3 1 80.08 77.14 10.10 o 11 3 1 185.82 180.99 21.74 o -10 4 1 124.42 117.66 16.07 o -8 4 1 56.57 51.35 6.58 o -6 4 1 361.98 399.57 32.91 o -4 4 1 115.32 108.59 6.41 o -2 4 1 95.94 104.27 3.90 o 0 4 1 154.86 151.41 6.91 o 2 4 1 68.18 64.91 4.70 o 4 4 1 702.96 780.25 31.43 o 6 4 1 22.07 11.25 6.18 o 8 4 1 33.27 29.87 4.74 o 10 4 1 13.09 25.08 5.94 o -9 5 1 17.65 17.76 12.71 o -7 5 1 59.12 69.55 5.37 o -5 5 1 11.38 9.39 4.79 o -3 5 1 18.81 18.17 5.78 o -1 5 1 338.20 310.76 8.45 o 1 5 1 121.79 119.28 6.10 o 3 5 1 395.90 390.45 19.49 o 5 5 1 13.25 9.45 3.05 o 7 5 1 237.24 193.06 20.96 o 9 5 1 47.81 65.09 20.37 o -8 6 1 138.30 134.94 24.42 o -6 6 1 62.62 42.78 12.79 o -4 6 1 114.40 140.22 8.91 o -2 6 1 52.84 54.68 3.27 o 0 6 1 385.53 368.86 12.34 o 2 6 1 31.55 24.57 2.44 o 4 6 1 39.56 37.21 4.79 o 6 6 1 122.33 127.73 12.56 o 8 6 1 78.29 95.76 9.28 o -5 7 1 24.17 19.13 8.89 o -3 7 1 41.16 36.08 5.28 o -1 7 1 31.12 22.99 3.24 o 1 7 1 28.07 24.99 5.07 o 3 7 1 4.95 5.58 1.76 o 5 7 1 122.98 123.29 32.89 o -2 8 1 269.86 307.79 31.25 o 0 8 1 43.60 41.54 4.94 o 2 8 1 197.25 201.27 14.60 o -12 0 2 45.07 64.84 12.05 o -10 0 2 19.06 8.40 6.58 o -8 0 2 182.70 174.69 15.52 o -6 0 2 0.63 13.65 7.72 o -4 0 2 83.80 87.65 8.17 o -2 0 2 2167.20 2070.04 22.09 o 0 0 2 2582.39 2582.97 50.92 o 2 0 2 11393.89 12528.53 122.65 o 4 0 2 508.05 573.49 15.45 o 6 0 2 87.50 110.04 9.00 o 8 0 2 561.63 620.48 37.37 o 10 0 2 394.36 344.34 21.64 o 12 0 2 293.31 314.89 35.32 o -13 1 2 26.42 42.41 7.67 o -11 1 2 230.76 223.96 24.12 o -9 1 2 1061.43 1060.25 39.99 o -7 1 2 104.16 96.69 5.69 o -5 1 2 469.78 512.42 12.02 o -3 1 2 3073.34 3121.65 52.97 o 1 1 2 6304.02 6531.06 40.56 o 3 1 2 4843.71 4892.23 41.48 o 5 1 2 4071.34 3929.66 132.28 o 7 1 2 124.57 114.49 16.96 o 9 1 2 247.61 293.70 14.68 o 11 1 2 31.98 43.74 13.31 o 13 1 2 83.66 102.89 20.91 o -12 2 2 39.06 42.38 7.51 o -10 2 2 54.17 45.63 7.84 o -8 2 2 270.89 318.94 44.73 o -6 2 2 406.69 406.94 17.55 o -4 2 2 143.06 142.47 3.60 o -2 2 2 1560.10 1481.39 15.29 o 0 2 2 680.76 652.44 7.81 o 2 2 2 166.30 176.76 4.79 o 4 2 2 2014.19 1993.19 37.87 o 6 2 2 23.86 28.99 4.15 o 8 2 2 23.21 33.46 6.17 o 10 2 2 103.02 111.47 9.57 o 12 2 2 4.18 11.60 4.97 o -11 3 2 33.23 36.48 11.50 o -9 3 2 522.00 485.24 44.15 o -7 3 2 216.04 210.81 12.16 o -5 3 2 283.61 286.26 10.72 o -3 3 2 439.22 462.44 9.99 o -1 3 2 737.77 731.04 11.04 o 1 3 2 39.23 35.65 1.90 o 3 3 2 137.01 118.35 3.55 o 5 3 2 291.23 301.99 22.18 o 7 3 2 210.10 181.10 13.71 o 9 3 2 345.13 315.61 22.30 o 11 3 2 5.79 12.44 11.83 o -10 4 2 147.81 145.61 18.43 o -8 4 2 268.26 293.06 15.56 o -6 4 2 541.69 556.48 32.04 o -4 4 2 27.40 31.60 2.12 o -2 4 2 70.17 69.36 2.56 o 0 4 2 173.75 153.94 5.36 o 2 4 2 975.22 982.36 27.49 o 4 4 2 973.13 1068.73 51.36 o 6 4 2 505.91 520.94 30.01 o 8 4 2 191.00 186.63 23.38 o 10 4 2 5.84 16.35 7.01 o -9 5 2 33.78 22.09 4.97 o -7 5 2 340.45 378.60 18.37 o -5 5 2 3.71 22.78 7.17 o -3 5 2 37.15 33.82 11.45 o -1 5 2 48.31 40.80 4.63 o 1 5 2 125.68 134.46 6.04 o 3 5 2 239.24 234.54 9.05 o 5 5 2 229.22 251.14 11.29 o 7 5 2 2.84 10.37 3.78 o 9 5 2 23.91 18.28 10.10 o -8 6 2 1.52 7.69 2.66 o -6 6 2 11.46 12.23 5.74 o -4 6 2 9.79 8.08 3.89 o -2 6 2 415.02 411.41 11.43 o 0 6 2 218.29 208.03 8.28 o 2 6 2 669.98 663.95 20.15 o 4 6 2 70.55 79.47 8.30 o 6 6 2 18.05 32.44 6.61 o 8 6 2 93.60 88.63 8.96 o -5 7 2 116.30 143.06 19.12 o -3 7 2 50.08 40.43 4.55 o -1 7 2 50.24 53.39 5.83 o 1 7 2 28.57 28.97 5.49 o 3 7 2 61.83 57.32 6.43 o 5 7 2 18.95 11.89 4.22 o -2 8 2 24.03 26.60 11.21 o 0 8 2 22.19 18.48 3.08 o 2 8 2 48.20 45.61 10.52 o -12 0 3 18.83 20.84 8.74 o -10 0 3 467.64 448.04 28.94 o -8 0 3 1483.99 1514.46 77.62 o -6 0 3 1095.79 1092.42 41.06 o -4 0 3 20.00 21.59 2.34 o -2 0 3 87.09 79.80 2.59 o 0 0 3 28.72 44.66 2.14 o 2 0 3 12755.40 13850.67 150.34 o 4 0 3 2387.29 2467.02 29.61 o 6 0 3 1747.71 1885.09 67.69 o 8 0 3 352.94 319.86 21.98 o 10 0 3 13.65 30.69 11.36 o 12 0 3 11.39 15.15 7.58 o -13 1 3 73.32 97.61 12.69 o -11 1 3 47.23 49.01 8.69 o -9 1 3 205.31 232.91 15.05 o -7 1 3 1977.98 1894.41 74.40 o -5 1 3 0.86 4.28 1.45 o -3 1 3 1589.94 1609.35 35.39 o -1 1 3 8004.61 8380.66 141.55 o 1 1 3 2310.08 2291.22 29.05 o 3 1 3 4115.30 4071.60 32.94 o 5 1 3 4.19 7.91 2.21 o 7 1 3 598.72 575.50 25.49 o 9 1 3 276.81 285.94 31.35 o 11 1 3 47.81 41.47 8.37 o 13 1 3 34.33 48.90 14.57 o -12 2 3 10.65 25.69 6.13 o -10 2 3 80.04 91.48 7.70 o -8 2 3 106.96 94.98 7.49 o -6 2 3 72.61 69.23 5.82 o -4 2 3 1168.65 1212.16 21.35 o -2 2 3 1023.66 1037.26 13.64 o 0 2 3 4420.17 4414.07 101.10 o 2 2 3 770.04 748.24 13.56 o 4 2 3 320.53 285.28 8.15 o 6 2 3 1010.90 1007.19 88.17 o 8 2 3 781.62 777.55 31.79 o 10 2 3 365.89 343.04 16.15 o 12 2 3 56.29 55.76 8.80 o -11 3 3 21.37 22.92 4.39 o -9 3 3 94.60 103.23 9.10 o -7 3 3 37.42 27.62 7.17 o -5 3 3 217.62 202.92 11.92 o -3 3 3 414.21 447.25 15.34 o -1 3 3 1456.34 1481.55 22.61 o 1 3 3 428.08 408.49 17.74 o 3 3 3 402.05 384.97 13.03 o 5 3 3 179.54 173.54 18.81 o 7 3 3 187.94 195.78 15.53 o 9 3 3 192.57 175.28 18.05 o 11 3 3 4.60 21.32 5.84 o -10 4 3 132.62 114.60 14.63 o -8 4 3 528.79 563.81 20.55 o -6 4 3 353.62 312.01 40.39 o -4 4 3 666.12 639.29 21.17 o -2 4 3 93.52 104.90 6.04 o 0 4 3 80.50 71.02 5.36 o 2 4 3 527.06 536.38 15.62 o 4 4 3 124.35 126.06 10.49 o 6 4 3 98.61 104.21 8.89 o 8 4 3 128.84 153.39 24.19 o 10 4 3 70.07 73.54 9.93 o -9 5 3 86.46 85.04 9.94 o -7 5 3 163.46 157.15 30.52 o -5 5 3 92.98 75.35 4.71 o -3 5 3 485.22 438.39 18.01 o -1 5 3 5.00 6.66 1.46 o 1 5 3 81.28 68.90 4.47 o 3 5 3 258.53 256.89 10.31 o 5 5 3 320.76 329.05 20.79 o 7 5 3 172.69 179.99 8.57 o 9 5 3 51.72 52.00 11.41 o -8 6 3 7.14 9.42 10.22 o -6 6 3 80.91 87.99 9.64 o -4 6 3 160.75 177.22 8.09 o -2 6 3 171.03 194.65 8.50 o 0 6 3 6.62 8.82 1.79 o 2 6 3 68.61 68.65 4.94 o 4 6 3 28.90 32.68 8.33 o 6 6 3 246.75 274.84 21.19 o 8 6 3 2.58 10.92 3.49 o -5 7 3 84.35 90.69 14.50 o -3 7 3 131.52 116.20 9.92 o -1 7 3 11.58 14.86 4.13 o 1 7 3 14.17 12.88 3.12 o 3 7 3 58.88 67.17 8.10 o 5 7 3 48.02 54.74 10.76 o -2 8 3 17.63 20.86 7.97 o 0 8 3 3.28 7.36 2.96 o -12 0 4 159.63 168.95 23.07 o -10 0 4 555.71 641.04 37.90 o -8 0 4 237.20 235.26 14.39 o -6 0 4 6.48 8.08 2.31 o -4 0 4 1174.25 1174.46 32.23 o -2 0 4 2460.14 2199.85 72.90 o 0 0 4 7853.88 7450.93 101.81 o 2 0 4 133.40 113.15 7.30 o 4 0 4 6905.75 7455.17 143.45 o 6 0 4 8.40 11.11 7.94 o 8 0 4 145.99 193.36 20.09 o 10 0 4 29.05 41.95 9.21 o 12 0 4 162.30 190.92 24.85 o -13 1 4 10.08 28.29 8.85 o -11 1 4 10.06 16.43 5.19 o -9 1 4 677.51 658.55 26.27 o -7 1 4 288.85 299.16 14.40 o -5 1 4 1023.25 975.89 30.29 o -3 1 4 759.46 760.64 11.23 o -1 1 4 1969.40 2039.34 105.95 o 3 1 4 65.70 61.32 2.46 o 5 1 4 363.97 366.28 12.53 o 7 1 4 30.97 23.99 8.45 o 9 1 4 47.61 54.12 6.51 o 11 1 4 8.31 18.97 6.31 o -12 2 4 30.07 40.08 11.99 o -10 2 4 84.24 97.08 13.38 o -8 2 4 734.29 658.32 26.26 o -6 2 4 331.43 356.42 12.73 o -4 2 4 660.96 639.48 12.91 o -2 2 4 1393.72 1440.78 21.07 o 0 2 4 1301.42 1301.58 12.09 o 2 2 4 408.08 393.64 11.52 o 4 2 4 1756.71 1768.72 35.58 o 6 2 4 25.66 24.77 4.88 o 8 2 4 1379.83 1362.37 49.61 o 10 2 4 8.65 14.79 7.88 o 12 2 4 24.96 24.73 6.78 o -11 3 4 132.47 134.86 12.47 o -9 3 4 242.75 229.14 23.66 o -7 3 4 509.10 446.59 18.28 o -5 3 4 164.91 155.44 4.79 o -3 3 4 2427.31 2487.29 41.65 o -1 3 4 91.38 114.14 2.60 o 1 3 4 874.72 901.09 13.02 o 3 3 4 210.38 198.09 6.44 o 5 3 4 346.75 369.39 32.96 o 7 3 4 639.64 648.58 26.15 o 9 3 4 14.14 18.07 5.48 o 11 3 4 3.78 10.26 5.69 o -10 4 4 88.62 95.61 11.66 o -8 4 4 311.96 325.98 15.97 o -6 4 4 696.02 685.22 38.90 o -4 4 4 51.85 42.16 3.78 o -2 4 4 54.86 60.00 4.29 o 0 4 4 337.13 363.57 11.80 o 2 4 4 638.69 656.33 16.83 o 4 4 4 997.29 1048.17 30.76 o 6 4 4 248.11 273.36 16.42 o 8 4 4 92.78 92.17 9.63 o 10 4 4 41.08 32.96 18.73 o -9 5 4 167.26 182.69 14.48 o -7 5 4 292.64 322.98 15.57 o -5 5 4 1.53 2.32 1.40 o -3 5 4 106.71 108.98 5.74 o -1 5 4 230.07 235.93 14.24 o 1 5 4 556.99 553.12 13.23 o 3 5 4 58.71 57.11 3.99 o 5 5 4 558.27 566.61 18.37 o 7 5 4 324.20 382.30 14.41 o 9 5 4 5.67 7.00 6.70 o -8 6 4 5.51 28.05 10.46 o -6 6 4 54.34 48.27 6.88 o -4 6 4 267.74 270.49 10.40 o -2 6 4 146.40 147.86 6.84 o 0 6 4 109.81 92.37 4.13 o 2 6 4 34.55 29.84 6.28 o 4 6 4 123.13 132.13 5.90 o 6 6 4 34.84 35.61 5.61 o 8 6 4 54.81 59.82 8.54 o -5 7 4 15.52 18.31 8.29 o -3 7 4 197.26 225.24 25.29 o -1 7 4 61.85 69.36 8.96 o 1 7 4 31.08 26.09 2.77 o 3 7 4 84.39 83.36 10.07 o 5 7 4 5.02 1.75 3.56 o 0 8 4 52.08 52.79 9.43 o -12 0 5 11.11 24.50 11.19 o -10 0 5 873.24 829.18 129.38 o -8 0 5 808.75 898.18 47.74 o -6 0 5 447.68 499.55 24.77 o -4 0 5 608.69 546.88 13.37 o -2 0 5 82.14 63.17 4.06 o 0 0 5 159.81 155.68 3.96 o 2 0 5 3377.27 3107.63 41.54 o 4 0 5 520.72 542.83 15.90 o 6 0 5 1.44 8.34 1.94 o 8 0 5 12.69 36.95 9.02 o 10 0 5 36.37 52.92 9.42 o 12 0 5 28.36 65.38 15.10 o -13 1 5 39.20 45.19 7.45 o -11 1 5 94.63 108.44 14.59 o -9 1 5 242.93 266.87 35.97 o -7 1 5 386.11 392.90 17.90 o -5 1 5 460.35 485.51 17.19 o 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