#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:38:17 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181266 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/44/2234430.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_2234430_Fobs loop_ _publ_author_name 'Li, Zhi' _publ_section_title ; 3-Oxapentane-1,5-diyl dicarbamate ; _journal_coeditor_code TK5072 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1171 _journal_volume 68 _journal_year 2012 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 99.393 _cell_angle_gamma 90.000 _cell_length_a 14.2626 _cell_length_b 5.1412 _cell_length_c 12.2759 _exptl_crystal_F_000 408.00 _reflns_d_resolution_high 0.8019 _cod_data_source_file tk5072Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 50815C in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 156.34 _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+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -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 2 0 0 53.25 50.21 1.39 o 4 0 0 4518.48 4309.66 43.64 o 6 0 0 800.52 929.44 10.24 o 8 0 0 3313.69 3680.34 37.88 o 10 0 0 202.58 220.50 3.60 o 12 0 0 476.73 462.15 11.87 o 14 0 0 25.03 17.04 2.96 o 16 0 0 81.02 81.41 5.57 o 1 1 0 228.90 215.52 2.83 o 3 1 0 4760.45 4655.45 43.50 o 5 1 0 331.23 342.16 3.40 o 7 1 0 69.59 71.47 1.29 o 9 1 0 142.36 138.05 2.43 o 11 1 0 4.16 5.28 0.90 o 13 1 0 33.05 31.89 2.35 o 15 1 0 414.06 406.43 8.57 o 17 1 0 15.59 11.38 2.64 o 0 2 0 2538.83 2265.58 29.50 o 2 2 0 1440.38 1530.52 11.44 o 4 2 0 2009.23 2005.68 16.44 o 6 2 0 58.09 55.33 1.25 o 8 2 0 3.54 4.41 0.85 o 10 2 0 1323.31 1293.24 13.03 o 12 2 0 227.36 232.82 3.89 o 14 2 0 3.38 -0.60 2.19 o 16 2 0 108.58 106.02 4.49 o 1 3 0 84.99 90.93 1.53 o 3 3 0 42.10 49.03 1.17 o 5 3 0 1414.02 1440.22 12.43 o 7 3 0 660.12 642.46 7.16 o 9 3 0 60.36 56.49 2.20 o 11 3 0 52.27 48.51 3.00 o 13 3 0 220.75 225.55 4.99 o 15 3 0 3.39 7.82 4.78 o 0 4 0 14.80 15.57 1.66 o 2 4 0 347.84 327.74 4.62 o 4 4 0 107.43 108.84 2.98 o 6 4 0 309.03 309.79 6.96 o 8 4 0 182.62 176.55 4.03 o 10 4 0 102.38 107.61 3.37 o 12 4 0 146.49 149.24 6.46 o 1 5 0 50.92 49.09 2.37 o 3 5 0 8.36 6.70 1.70 o 5 5 0 9.06 9.61 2.15 o 7 5 0 22.17 20.17 2.52 o 9 5 0 25.12 21.57 3.01 o 0 6 0 72.28 70.44 5.91 o 2 6 0 7.51 9.39 2.09 o 4 6 0 0.06 -2.13 2.13 o 6 6 0 8.34 5.22 5.48 o -17 1 1 30.55 38.49 4.26 o -15 1 1 12.05 9.61 2.15 o -13 1 1 95.95 93.03 3.44 o -11 1 1 32.57 27.11 2.16 o -9 1 1 723.00 741.22 7.02 o -7 1 1 1898.55 2001.88 16.51 o -5 1 1 34.86 32.21 0.80 o -3 1 1 1688.36 1694.35 15.57 o -1 1 1 1069.91 1017.94 11.17 o 1 1 1 5136.15 5018.01 65.43 o 3 1 1 118.27 84.28 1.24 o 5 1 1 18.26 16.26 0.74 o 7 1 1 121.70 120.38 2.99 o 9 1 1 16.30 19.90 1.14 o 11 1 1 11.26 10.07 1.06 o 13 1 1 240.59 232.04 4.62 o 15 1 1 26.38 31.09 2.95 o 17 1 1 63.56 60.38 3.81 o -16 2 1 8.95 12.07 2.52 o -14 2 1 517.01 535.80 8.19 o -12 2 1 102.10 93.00 2.41 o -10 2 1 300.71 274.34 4.02 o -8 2 1 65.81 61.20 1.42 o -6 2 1 2857.81 2941.65 23.85 o -4 2 1 592.39 621.39 5.70 o -2 2 1 114.13 109.95 3.64 o 0 2 1 1.68 0.70 0.36 o 2 2 1 294.62 292.75 2.73 o 4 2 1 18.21 21.90 0.77 o 6 2 1 296.25 269.88 3.11 o 8 2 1 502.05 476.66 5.66 o 10 2 1 239.33 243.87 3.81 o 12 2 1 29.04 30.31 2.06 o 14 2 1 0.04 -1.48 2.11 o 16 2 1 26.02 28.36 7.48 o -15 3 1 0.05 -2.16 2.27 o -13 3 1 0.08 0.33 1.46 o -11 3 1 167.70 179.56 4.94 o -9 3 1 3.34 1.35 1.67 o -7 3 1 19.67 16.93 1.93 o -5 3 1 152.80 145.88 2.60 o -3 3 1 657.45 650.48 7.14 o -1 3 1 42.08 45.96 1.34 o 1 3 1 0.08 0.01 0.49 o 3 3 1 702.84 689.07 5.85 o 5 3 1 93.78 97.61 2.13 o 7 3 1 1070.21 1035.94 10.67 o 9 3 1 104.95 106.87 3.29 o 11 3 1 183.36 187.85 4.25 o 13 3 1 29.31 28.06 2.34 o 15 3 1 50.78 44.65 3.75 o -12 4 1 54.63 60.65 2.91 o -10 4 1 21.52 24.93 3.51 o -8 4 1 273.91 269.94 5.13 o -6 4 1 28.19 31.61 2.46 o -4 4 1 127.38 120.27 3.18 o -2 4 1 26.87 23.05 1.34 o 0 4 1 39.00 34.43 1.45 o 2 4 1 35.96 35.31 1.48 o 4 4 1 37.06 37.26 1.83 o 6 4 1 57.41 57.76 6.35 o 8 4 1 68.90 72.43 3.50 o 10 4 1 226.38 224.34 6.39 o 12 4 1 33.10 34.82 2.64 o -11 5 1 8.97 8.15 2.52 o -9 5 1 5.41 2.87 2.78 o -7 5 1 0.08 -0.19 3.04 o -5 5 1 15.05 12.49 2.20 o -3 5 1 0.00 -1.10 1.35 o -1 5 1 254.03 263.08 5.28 o 1 5 1 26.38 25.91 1.71 o 3 5 1 31.31 31.94 3.29 o 5 5 1 1.82 0.85 1.78 o 7 5 1 3.02 2.61 2.03 o 9 5 1 5.30 2.61 2.61 o -6 6 1 32.98 38.21 3.56 o -4 6 1 0.26 1.36 2.27 o -2 6 1 44.01 43.94 4.93 o 0 6 1 165.48 186.38 6.09 o 2 6 1 261.20 293.95 7.59 o 4 6 1 0.01 1.91 3.13 o -16 0 2 102.54 95.51 5.57 o -14 0 2 113.71 110.32 5.74 o -12 0 2 53.03 45.40 3.30 o -10 0 2 67.83 70.46 1.96 o -8 0 2 303.17 307.57 4.32 o -6 0 2 869.54 900.87 10.04 o -4 0 2 2615.48 2457.82 25.27 o -2 0 2 460.73 415.42 8.66 o 0 0 2 1823.40 1750.28 32.80 o 2 0 2 24443.27 26935.66 688.16 o 4 0 2 3380.25 3436.29 63.55 o 6 0 2 440.41 477.72 13.83 o 8 0 2 986.56 1083.69 21.29 o 10 0 2 6.80 1.56 1.56 o 12 0 2 21.34 21.56 2.96 o 14 0 2 1275.93 1248.55 26.68 o 16 0 2 1.84 4.35 3.30 o -17 1 2 10.55 13.07 2.57 o -15 1 2 2.22 1.31 1.78 o -13 1 2 1295.53 1308.26 15.68 o -11 1 2 217.76 216.15 3.44 o -9 1 2 92.10 106.32 1.86 o -7 1 2 87.30 90.16 1.88 o -5 1 2 315.22 345.15 3.48 o -3 1 2 9425.81 9109.80 80.19 o -1 1 2 17161.07 16145.84 547.40 o 1 1 2 4999.34 4559.12 92.00 o 3 1 2 1000.74 1075.47 11.58 o 5 1 2 1282.74 1470.87 15.74 o 7 1 2 1522.29 1576.07 17.14 o 9 1 2 77.03 75.14 1.80 o 11 1 2 115.53 92.34 2.71 o 13 1 2 203.49 191.44 4.25 o 15 1 2 54.46 59.76 3.38 o -16 2 2 10.62 9.45 2.45 o -14 2 2 1.23 -0.74 1.26 o -12 2 2 57.74 53.05 1.93 o -10 2 2 485.52 497.36 6.09 o -8 2 2 602.94 590.85 5.89 o -6 2 2 2021.04 2182.90 18.02 o -4 2 2 20.36 16.35 1.00 o -2 2 2 1806.85 1913.14 21.00 o 0 2 2 27.10 22.89 1.00 o 2 2 2 1189.34 1199.07 11.43 o 4 2 2 660.78 688.53 6.99 o 6 2 2 2.02 0.68 0.58 o 8 2 2 1.18 0.46 0.74 o 10 2 2 85.49 86.80 2.69 o 12 2 2 447.61 452.36 7.08 o 14 2 2 30.73 32.28 2.37 o 16 2 2 0.07 2.16 2.78 o -15 3 2 22.27 23.65 2.94 o -13 3 2 48.94 44.79 2.21 o -11 3 2 251.16 244.81 4.93 o -9 3 2 10.18 6.07 1.24 o -7 3 2 269.41 245.59 3.78 o -5 3 2 39.62 36.46 2.40 o -3 3 2 979.20 1004.42 10.34 o -1 3 2 61.45 60.78 1.55 o 1 3 2 1297.25 1267.85 11.11 o 3 3 2 715.43 729.67 6.84 o 5 3 2 187.27 196.45 3.05 o 7 3 2 133.24 134.76 2.65 o 9 3 2 2041.41 2040.17 19.74 o 11 3 2 84.22 89.37 2.62 o 13 3 2 33.96 33.82 3.32 o -12 4 2 132.81 152.56 4.25 o -10 4 2 4.21 4.25 1.50 o -8 4 2 8.30 7.67 3.22 o -6 4 2 245.40 245.77 5.74 o -4 4 2 167.79 173.63 3.89 o -2 4 2 15.22 10.44 1.10 o 0 4 2 129.09 128.68 2.62 o 2 4 2 105.22 117.86 2.50 o 4 4 2 47.53 40.87 2.46 o 6 4 2 80.38 80.29 3.65 o 8 4 2 187.38 181.18 5.42 o 10 4 2 0.02 0.71 2.35 o 12 4 2 85.20 87.60 4.18 o -11 5 2 4.22 2.90 2.52 o -9 5 2 0.28 3.43 2.15 o -7 5 2 302.10 308.99 8.62 o -5 5 2 32.46 33.29 2.33 o -3 5 2 5.36 5.41 1.53 o -1 5 2 201.76 200.13 5.19 o 1 5 2 155.84 159.50 3.37 o 3 5 2 41.64 38.20 2.94 o 5 5 2 4.80 1.33 1.96 o 7 5 2 4.80 4.39 2.03 o 9 5 2 102.88 106.32 4.79 o -6 6 2 0.20 -0.09 2.33 o -4 6 2 1.93 -0.80 2.25 o -2 6 2 9.02 8.61 1.97 o 0 6 2 0.30 1.23 4.35 o 2 6 2 51.65 48.28 3.79 o 4 6 2 2.68 -2.22 2.33 o -17 1 3 9.76 9.16 6.61 o -15 1 3 85.88 84.03 3.56 o -13 1 3 346.36 340.55 5.77 o -11 1 3 57.79 52.13 1.57 o -9 1 3 757.35 776.36 7.40 o -7 1 3 550.39 619.86 5.92 o -5 1 3 8628.11 9107.53 80.21 o -3 1 3 708.56 679.63 13.23 o -1 1 3 4582.49 4305.78 91.63 o 1 1 3 157.64 136.43 1.83 o 3 1 3 2540.49 2533.03 22.83 o 5 1 3 794.89 788.46 16.08 o 7 1 3 14.28 7.17 0.89 o 9 1 3 3.26 3.84 0.92 o 11 1 3 3.09 1.44 1.09 o 13 1 3 2.22 0.94 1.32 o 15 1 3 75.83 83.38 4.00 o -16 2 3 4.35 5.04 3.13 o -14 2 3 112.85 126.49 3.21 o -12 2 3 142.36 143.86 2.99 o -10 2 3 276.65 266.41 3.57 o -8 2 3 294.29 313.25 3.73 o -6 2 3 63.31 63.30 1.35 o -4 2 3 92.20 114.86 2.44 o -2 2 3 211.28 210.90 4.08 o 0 2 3 4187.11 4126.22 43.57 o 2 2 3 209.38 234.45 2.95 o 4 2 3 836.54 873.92 8.69 o 6 2 3 0.19 0.63 0.73 o 8 2 3 1143.37 1108.57 11.37 o 10 2 3 62.87 60.49 2.15 o 12 2 3 2.09 -1.04 1.36 o 14 2 3 5.44 7.73 1.83 o -15 3 3 6.23 6.25 2.00 o -13 3 3 25.02 17.21 1.97 o -11 3 3 1.39 -1.04 1.80 o -9 3 3 45.83 45.17 2.45 o -7 3 3 152.67 166.94 4.40 o -5 3 3 261.66 256.03 4.53 o -3 3 3 82.59 75.07 1.75 o -1 3 3 4.17 5.63 1.10 o 1 3 3 82.96 92.16 1.73 o 3 3 3 323.51 359.38 4.43 o 5 3 3 75.03 66.76 1.83 o 7 3 3 96.35 103.79 2.41 o 9 3 3 348.67 346.60 5.06 o 11 3 3 234.97 239.64 4.28 o 13 3 3 5.74 4.03 1.83 o -12 4 3 3.33 3.73 1.67 o -10 4 3 83.88 81.08 3.75 o -8 4 3 2.29 5.39 1.72 o -6 4 3 131.51 123.24 3.35 o -4 4 3 284.99 283.20 5.22 o -2 4 3 46.75 44.23 1.69 o 0 4 3 34.98 28.58 1.30 o 2 4 3 211.80 200.75 3.43 o 4 4 3 0.94 1.27 1.41 o 6 4 3 89.68 98.94 5.39 o 8 4 3 16.49 14.05 2.52 o 10 4 3 81.30 89.10 4.24 o 12 4 3 20.00 21.49 3.13 o -11 5 3 36.19 47.47 5.74 o -9 5 3 49.30 51.76 3.32 o -7 5 3 5.03 4.45 2.08 o -5 5 3 68.72 64.89 3.91 o -3 5 3 49.08 43.53 3.00 o -1 5 3 7.82 10.98 1.97 o 1 5 3 276.07 284.29 4.66 o 3 5 3 82.53 84.48 3.86 o 5 5 3 0.11 0.78 2.52 o 7 5 3 9.21 8.67 2.50 o 9 5 3 0.37 0.98 3.04 o -4 6 3 0.77 0.53 1.97 o -2 6 3 36.17 38.69 2.85 o 0 6 3 0.32 1.39 3.30 o 2 6 3 47.20 51.63 3.86 o 4 6 3 54.28 57.81 3.87 o -16 0 4 114.28 108.92 6.26 o -14 0 4 1412.28 1441.50 29.53 o -12 0 4 464.46 469.04 8.58 o -10 0 4 4.87 2.61 0.87 o -8 0 4 827.83 761.95 9.13 o -6 0 4 2021.31 2110.31 27.59 o -4 0 4 776.54 767.60 16.05 o -2 0 4 689.27 761.21 15.53 o 0 0 4 38.32 25.06 1.57 o 2 0 4 4033.10 4025.56 52.27 o 4 0 4 0.82 2.84 1.74 o 6 0 4 950.08 931.88 13.06 o 8 0 4 129.92 131.09 5.22 o 10 0 4 384.59 338.28 9.60 o 12 0 4 401.69 404.98 11.69 o 14 0 4 160.94 147.07 6.96 o 16 0 4 270.97 260.36 10.10 o -17 1 4 24.37 28.69 3.07 o -15 1 4 0.95 1.63 3.30 o -13 1 4 5.09 4.57 1.28 o -11 1 4 1619.52 1626.16 14.38 o -9 1 4 10.88 15.88 1.07 o -7 1 4 216.28 233.29 2.92 o -5 1 4 170.57 202.54 3.35 o -3 1 4 1884.70 1936.85 82.82 o -1 1 4 3312.86 3225.60 33.74 o 1 1 4 4886.24 5012.44 49.72 o 3 1 4 668.67 638.83 6.55 o 5 1 4 645.99 654.17 7.99 o 7 1 4 208.44 245.88 3.98 o 9 1 4 280.01 283.40 4.68 o 11 1 4 445.87 434.92 8.33 o 13 1 4 216.82 207.81 4.59 o 15 1 4 1.64 -0.83 3.74 o -16 2 4 46.02 42.61 5.22 o -14 2 4 171.38 176.60 4.32 o -12 2 4 91.16 101.32 2.52 o -10 2 4 64.79 58.85 2.18 o -8 2 4 137.56 159.54 2.45 o -6 2 4 158.54 169.67 2.41 o -4 2 4 4767.29 4849.59 59.87 o -2 2 4 57.59 47.70 1.76 o 0 2 4 2.05 6.07 0.92 o 2 2 4 1439.40 1431.82 13.57 o 4 2 4 205.91 234.60 3.47 o 6 2 4 28.51 21.99 1.33 o 8 2 4 951.68 955.47 11.70 o 10 2 4 32.66 32.90 1.76 o 12 2 4 31.39 31.57 2.34 o 14 2 4 13.59 12.10 2.85 o -15 3 4 90.64 113.35 3.95 o -13 3 4 6.51 9.06 2.00 o -11 3 4 7.93 3.92 1.37 o -9 3 4 81.57 77.86 2.61 o -7 3 4 113.71 114.00 4.64 o -5 3 4 438.30 433.77 6.58 o -3 3 4 93.59 96.29 2.51 o -1 3 4 437.69 410.92 6.34 o 1 3 4 82.31 78.84 2.18 o 3 3 4 394.15 376.52 5.81 o 5 3 4 77.01 77.18 2.26 o 7 3 4 0.84 0.00 0.91 o 9 3 4 20.77 23.02 1.66 o 11 3 4 609.07 640.15 8.15 o 13 3 4 0.14 -0.44 1.70 o -12 4 4 11.01 13.11 2.13 o -10 4 4 10.63 3.30 1.84 o -8 4 4 85.57 89.81 3.08 o -6 4 4 140.76 126.99 3.41 o -4 4 4 510.16 492.47 7.59 o -2 4 4 287.83 284.57 4.30 o 0 4 4 93.62 92.03 2.01 o 2 4 4 303.84 306.09 4.51 o 4 4 4 3.31 0.67 1.16 o 6 4 4 284.71 284.62 7.02 o 8 4 4 260.00 255.31 6.77 o 10 4 4 148.38 147.23 7.14 o 12 4 4 0.34 -2.34 2.34 o -9 5 4 2.74 1.98 2.03 o -7 5 4 11.70 10.95 3.13 o -5 5 4 94.02 96.52 3.31 o -3 5 4 150.71 161.80 4.27 o -1 5 4 132.99 139.98 3.76 o 1 5 4 223.51 228.05 6.10 o 3 5 4 6.03 7.32 2.15 o 5 5 4 29.49 28.51 3.01 o 7 5 4 107.83 114.37 8.79 o 9 5 4 3.42 4.69 2.70 o -4 6 4 10.90 12.86 2.46 o -2 6 4 11.87 7.35 2.19 o 0 6 4 3.20 4.69 4.00 o 2 6 4 0.00 1.54 2.39 o -17 1 5 6.03 4.69 4.35 o -15 1 5 76.31 85.49 3.11 o -13 1 5 18.15 20.14 2.75 o -11 1 5 460.96 445.99 5.17 o -9 1 5 70.70 71.01 1.65 o -7 1 5 252.08 254.71 3.55 o -5 1 5 0.29 1.63 0.79 o -3 1 5 584.87 661.51 10.29 o -1 1 5 2715.49 2792.64 29.54 o 1 1 5 639.40 677.14 6.98 o 3 1 5 491.42 531.33 5.72 o 5 1 5 318.90 323.61 3.91 o 7 1 5 527.05 530.98 7.16 o 9 1 5 577.15 535.40 10.66 o 11 1 5 7.15 4.22 1.78 o 13 1 5 136.48 137.27 3.82 o 15 1 5 0.07 -2.03 2.15 o -16 2 5 0.48 -0.50 3.91 o -14 2 5 7.91 5.64 1.79 o -12 2 5 14.35 12.91 1.61 o -10 2 5 3.32 2.02 0.83 o -8 2 5 31.62 24.49 1.37 o -6 2 5 1080.34 1110.96 13.53 o -4 2 5 2618.20 2604.33 28.66 o -2 2 5 10.19 17.75 2.95 o 0 2 5 1437.02 1468.24 16.23 o 2 2 5 1447.22 1572.83 14.96 o 4 2 5 1817.43 1923.83 18.07 o 6 2 5 81.38 92.03 2.51 o 8 2 5 154.24 158.86 3.51 o 10 2 5 200.86 215.39 5.48 o 12 2 5 118.47 116.09 3.45 o 14 2 5 8.87 7.61 2.06 o -15 3 5 0.01 -0.46 1.81 o -13 3 5 2.92 7.19 2.15 o -11 3 5 28.87 40.45 2.82 o -9 3 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