#------------------------------------------------------------------------------ #$Date: 2012-01-03 14:54:16 +0200 (Tue, 03 Jan 2012) $ #$Revision: 31968 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/28/2232867.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_2232867_Fobs loop_ _publ_author_name 'Shao, Bo' 'Wang, Hai-Bin' _publ_section_title ; N-(2-Azaniumylethyl)carbamate monohydrate ; _journal_coeditor_code NC2244 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3201 _journal_volume 67 _journal_year 2011 _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 98.889 _cell_angle_gamma 90.000 _cell_length_a 8.0301 _cell_length_b 8.7842 _cell_length_c 8.1748 _exptl_crystal_F_000 242.00 _reflns_d_resolution_high 0.8402 _[local]_cod_data_source_file nc2244Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' c in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 92.33 _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 1019.70 961.05 18.31 o 2 0 0 8524.59 7417.18 141.16 o 3 0 0 1439.33 1227.24 22.90 o 4 0 0 0.41 0.92 0.11 o 5 0 0 538.47 542.72 10.21 o 6 0 0 6.52 7.48 0.37 o 7 0 0 364.45 378.43 7.34 o 8 0 0 7.14 5.21 0.19 o 9 0 0 0.00 0.03 0.09 o 1 1 0 0.08 -0.07 0.05 o 2 1 0 884.74 867.37 14.52 o 3 1 0 31.50 33.25 0.54 o 4 1 0 38.66 43.37 0.71 o 5 1 0 393.32 409.24 5.49 o 6 1 0 8.32 9.58 0.17 o 7 1 0 101.72 98.53 0.90 o 8 1 0 13.92 16.65 0.27 o 9 1 0 4.78 5.95 0.27 o 0 2 0 1464.50 1389.26 17.52 o 1 2 0 651.17 639.31 5.81 o 2 2 0 2150.53 2078.73 20.75 o 3 2 0 76.31 87.43 0.73 o 4 2 0 647.61 612.53 4.70 o 5 2 0 554.81 548.32 4.24 o 6 2 0 64.52 59.55 0.58 o 7 2 0 23.49 25.41 0.44 o 8 2 0 109.46 116.38 1.32 o 9 2 0 0.09 0.63 0.14 o 1 3 0 2150.43 1883.87 18.11 o 2 3 0 98.61 81.22 0.80 o 3 3 0 774.35 800.40 7.21 o 4 3 0 762.36 779.26 5.95 o 5 3 0 0.89 0.43 0.06 o 6 3 0 83.22 85.34 0.87 o 7 3 0 27.46 25.18 0.42 o 8 3 0 0.21 0.07 0.13 o 9 3 0 0.26 -0.01 0.22 o 0 4 0 793.46 898.58 9.32 o 1 4 0 17.30 11.55 0.30 o 2 4 0 38.11 41.07 0.66 o 3 4 0 0.64 0.16 0.04 o 4 4 0 3.21 1.57 0.14 o 5 4 0 11.70 13.41 0.34 o 6 4 0 81.28 81.03 1.28 o 7 4 0 11.27 11.22 0.47 o 8 4 0 32.73 35.17 0.75 o 1 5 0 473.94 493.60 3.64 o 2 5 0 1.89 3.62 0.10 o 3 5 0 24.95 26.02 0.40 o 4 5 0 14.96 16.53 0.31 o 5 5 0 15.30 15.95 0.57 o 6 5 0 18.06 17.16 0.46 o 7 5 0 11.14 11.54 0.53 o 8 5 0 13.84 14.35 0.46 o 0 6 0 674.79 693.26 7.20 o 1 6 0 11.50 9.89 0.15 o 2 6 0 30.10 29.73 0.45 o 3 6 0 56.83 51.53 0.70 o 4 6 0 50.08 47.69 0.84 o 5 6 0 0.78 0.42 0.24 o 6 6 0 3.51 3.22 0.22 o 7 6 0 13.07 13.27 0.43 o 1 7 0 135.99 131.27 1.18 o 2 7 0 0.02 0.15 0.07 o 3 7 0 67.56 70.31 1.35 o 4 7 0 41.27 38.97 0.75 o 5 7 0 38.11 35.13 0.73 o 6 7 0 3.32 2.96 0.23 o 7 7 0 27.41 27.34 0.67 o 0 8 0 1.12 1.74 0.17 o 1 8 0 67.49 66.54 0.68 o 2 8 0 24.22 21.69 0.51 o 3 8 0 7.98 7.80 0.56 o 4 8 0 13.63 12.41 0.40 o 5 8 0 19.36 21.17 0.56 o 6 8 0 9.47 11.54 0.42 o 1 9 0 4.48 4.05 0.20 o 2 9 0 5.03 6.40 0.29 o 3 9 0 3.26 2.77 0.23 o 4 9 0 19.92 19.13 0.53 o 0 10 0 391.09 407.86 7.37 o 1 10 0 37.40 37.01 1.08 o 2 10 0 61.15 63.21 1.14 o -9 1 1 9.00 6.96 0.31 o -8 1 1 0.56 0.29 0.09 o -7 1 1 11.76 9.30 0.20 o -6 1 1 11.33 8.75 0.18 o -5 1 1 182.92 181.85 1.65 o -4 1 1 158.58 190.38 1.69 o -3 1 1 321.29 301.90 3.25 o -2 1 1 1691.25 1809.42 44.67 o -1 1 1 667.59 563.69 10.57 o 0 1 1 660.66 627.77 8.36 o 1 1 1 216.59 173.22 1.86 o 2 1 1 182.38 196.05 3.14 o 3 1 1 165.07 155.96 1.70 o 4 1 1 112.35 119.10 1.35 o 5 1 1 76.63 80.84 0.98 o 6 1 1 185.76 182.69 2.06 o 7 1 1 10.59 9.75 0.26 o 8 1 1 8.99 7.40 0.31 o 9 1 1 6.25 8.66 0.28 o -9 2 1 17.76 20.30 0.54 o -8 2 1 47.93 42.99 0.96 o -7 2 1 6.19 7.75 0.25 o -6 2 1 224.33 231.41 2.60 o -5 2 1 17.75 17.49 0.30 o -4 2 1 408.23 443.24 4.76 o -3 2 1 52.81 56.31 0.67 o -2 2 1 671.84 716.98 9.36 o -1 2 1 1077.29 1041.68 12.58 o 0 2 1 500.66 480.94 4.35 o 1 2 1 601.96 573.56 4.37 o 2 2 1 389.00 378.58 3.45 o 3 2 1 0.54 1.20 0.12 o 4 2 1 122.34 135.16 1.31 o 5 2 1 15.84 17.28 0.30 o 6 2 1 32.23 32.76 0.54 o 7 2 1 15.30 15.68 0.28 o 8 2 1 17.12 15.35 0.34 o 9 2 1 6.67 6.22 0.29 o -9 3 1 1.30 0.35 0.15 o -8 3 1 40.13 39.81 0.80 o -7 3 1 14.53 10.16 0.34 o -6 3 1 1.78 2.07 0.12 o -5 3 1 21.81 21.11 0.80 o -4 3 1 333.64 353.95 5.80 o -3 3 1 891.73 938.07 8.46 o -2 3 1 733.38 759.47 6.86 o -1 3 1 3039.53 2960.16 106.25 o 0 3 1 96.95 106.95 0.90 o 1 3 1 412.04 389.58 3.13 o 2 3 1 8.07 4.50 0.09 o 3 3 1 518.65 565.56 5.37 o 4 3 1 0.07 0.13 0.04 o 5 3 1 2.64 4.64 0.13 o 6 3 1 3.00 4.33 0.14 o 7 3 1 146.63 151.51 1.46 o 8 3 1 6.30 4.55 0.20 o -8 4 1 20.36 23.37 0.58 o -7 4 1 33.92 30.72 0.66 o -6 4 1 8.23 9.99 0.33 o -5 4 1 10.69 9.70 0.23 o -4 4 1 3.45 3.45 0.11 o -3 4 1 126.26 131.75 1.27 o -2 4 1 10.62 11.42 0.25 o -1 4 1 261.24 280.53 2.29 o 0 4 1 1352.87 1345.76 14.35 o 1 4 1 80.07 75.59 0.61 o 2 4 1 524.44 521.28 4.75 o 3 4 1 144.70 165.98 1.61 o 4 4 1 99.78 100.19 0.97 o 5 4 1 8.79 8.92 0.19 o 6 4 1 6.77 7.92 0.28 o 7 4 1 5.84 4.42 0.18 o 8 4 1 0.40 0.39 0.12 o -8 5 1 70.63 72.06 1.26 o -7 5 1 30.85 31.91 0.69 o -6 5 1 148.82 144.23 2.10 o -5 5 1 1080.72 1042.19 13.18 o -4 5 1 0.46 0.91 0.10 o -3 5 1 911.24 905.80 8.18 o -2 5 1 0.66 0.72 0.08 o -1 5 1 1.73 1.26 0.14 o 0 5 1 0.62 0.97 0.09 o 1 5 1 67.75 64.40 0.55 o 2 5 1 743.40 737.55 6.70 o 3 5 1 0.23 0.11 0.08 o 5 5 1 4.20 3.55 0.23 o 6 5 1 182.40 176.55 2.50 o 7 5 1 66.34 59.50 1.63 o 8 5 1 0.75 0.47 0.25 o -7 6 1 6.08 5.00 0.28 o -6 6 1 11.11 13.51 0.42 o -5 6 1 4.99 4.75 0.25 o -4 6 1 114.21 115.88 1.71 o -3 6 1 58.76 57.01 0.75 o -2 6 1 6.23 6.08 0.15 o -1 6 1 0.72 0.84 0.08 o 0 6 1 240.02 231.18 1.94 o 1 6 1 181.10 176.57 1.51 o 2 6 1 109.88 104.84 1.09 o 3 6 1 415.78 391.38 3.66 o 4 6 1 85.72 78.82 1.01 o 5 6 1 1.07 1.68 0.17 o 6 6 1 9.13 8.09 0.33 o 7 6 1 0.06 0.13 0.20 o -7 7 1 7.20 5.43 0.30 o -6 7 1 0.02 -0.06 0.12 o -5 7 1 37.80 34.13 1.11 o -4 7 1 175.56 176.20 2.54 o -3 7 1 271.97 280.77 3.77 o -2 7 1 145.23 147.34 1.69 o -1 7 1 151.53 165.23 1.44 o 0 7 1 44.38 48.98 0.52 o 1 7 1 10.11 8.41 0.17 o 2 7 1 28.69 33.17 0.46 o 3 7 1 86.62 81.17 1.04 o 4 7 1 5.91 6.23 0.28 o 5 7 1 54.30 50.92 0.94 o 6 7 1 1.84 2.10 0.20 o -6 8 1 18.57 18.51 0.53 o -5 8 1 0.56 1.29 0.33 o -4 8 1 90.08 91.59 1.48 o -3 8 1 35.27 30.48 0.65 o -2 8 1 315.38 311.45 4.16 o -1 8 1 286.59 273.76 2.96 o 0 8 1 58.68 60.23 0.63 o 1 8 1 182.22 188.89 1.66 o 2 8 1 4.64 4.42 0.17 o 3 8 1 7.18 10.06 0.62 o 4 8 1 12.21 11.96 0.39 o 5 8 1 14.31 15.56 0.47 o -4 9 1 0.66 0.44 0.15 o -3 9 1 0.22 0.34 0.14 o -2 9 1 76.03 77.08 1.51 o -1 9 1 0.96 2.14 0.17 o 0 9 1 105.26 103.61 1.28 o 1 9 1 26.93 30.82 0.47 o 2 9 1 15.17 14.26 0.36 o 3 9 1 21.38 21.60 0.55 o 4 9 1 18.03 20.44 0.55 o -2 10 1 10.37 11.39 0.41 o -1 10 1 35.23 35.12 0.75 o 0 10 1 4.96 6.21 0.31 o 1 10 1 65.54 74.56 1.77 o 2 10 1 10.26 12.41 0.60 o -9 0 2 0.39 0.35 0.21 o -8 0 2 69.26 78.74 1.90 o -7 0 2 0.01 0.02 0.09 o -6 0 2 34.25 37.46 0.68 o -5 0 2 2.21 1.40 0.38 o -4 0 2 50.47 48.04 0.76 o -3 0 2 2303.34 2282.35 29.58 o -2 0 2 266.88 226.11 3.02 o -1 0 2 1145.56 1159.15 15.11 o 0 0 2 19.64 10.27 0.19 o 1 0 2 2850.34 2530.66 69.18 o 2 0 2 171.06 180.15 2.41 o 3 0 2 59.48 61.96 0.87 o 4 0 2 381.95 379.88 4.85 o 5 0 2 13.92 15.60 0.33 o 6 0 2 153.08 152.25 3.20 o 7 0 2 1.70 3.10 0.30 o 8 0 2 16.29 13.60 0.63 o -9 1 2 16.30 15.47 0.49 o -8 1 2 8.00 7.91 0.26 o -7 1 2 31.42 32.57 0.55 o -6 1 2 28.37 27.69 0.36 o -5 1 2 556.73 601.62 5.16 o -4 1 2 1.01 1.11 0.07 o -3 1 2 1197.03 1227.74 13.06 o -2 1 2 2035.88 2046.96 68.58 o -1 1 2 1672.95 1639.39 34.65 o 0 1 2 490.27 434.06 4.62 o 1 1 2 963.01 843.55 10.67 o 2 1 2 134.32 146.02 1.58 o 3 1 2 8.98 6.13 0.13 o 4 1 2 143.85 148.82 1.40 o 5 1 2 39.36 37.25 0.53 o 6 1 2 91.34 92.29 1.14 o 7 1 2 66.35 64.28 1.15 o 8 1 2 9.36 8.00 0.35 o -9 2 2 4.84 4.38 0.23 o -8 2 2 54.54 53.86 0.97 o -7 2 2 85.65 83.16 1.32 o -6 2 2 192.08 182.85 2.56 o -5 2 2 0.38 0.65 0.05 o -4 2 2 11.93 13.25 0.17 o -3 2 2 36.73 27.38 0.36 o -2 2 2 18.76 21.30 2.24 o -1 2 2 882.59 799.03 6.92 o 0 2 2 142.56 141.45 1.56 o 1 2 2 275.18 259.87 2.39 o 2 2 2 2850.31 2732.57 24.63 o 3 2 2 637.86 689.67 6.25 o 4 2 2 402.23 422.56 4.49 o 5 2 2 122.62 131.19 1.53 o 6 2 2 18.29 16.02 0.33 o 7 2 2 2.05 2.27 0.21 o 8 2 2 11.41 9.08 0.37 o -9 3 2 28.02 28.05 0.67 o -8 3 2 0.05 0.07 0.12 o -7 3 2 143.92 142.55 1.68 o -6 3 2 114.73 123.38 1.81 o -5 3 2 42.45 44.50 0.76 o -4 3 2 352.31 362.59 4.81 o -3 3 2 10.45 9.01 0.18 o -2 3 2 225.82 231.34 3.10 o -1 3 2 125.96 149.21 1.41 o 0 3 2 634.99 654.98 4.56 o 1 3 2 47.04 52.81 0.52 o 2 3 2 180.06 199.35 1.88 o 3 3 2 53.70 58.62 0.64 o 4 3 2 0.07 0.12 0.05 o 5 3 2 37.97 42.07 0.61 o 6 3 2 34.80 31.83 0.42 o 7 3 2 0.16 0.32 0.08 o 8 3 2 19.92 18.99 0.40 o -8 4 2 4.78 4.20 0.35 o -7 4 2 40.08 36.51 0.74 o -6 4 2 37.02 39.26 0.59 o -5 4 2 321.14 326.38 3.51 o -4 4 2 90.24 91.87 1.10 o -3 4 2 86.29 105.64 1.22 o -2 4 2 153.28 150.14 1.43 o -1 4 2 17.70 20.31 0.26 o 0 4 2 44.09 39.52 0.39 o 1 4 2 376.09 395.59 3.20 o 2 4 2 62.00 65.81 0.67 o 3 4 2 73.65 79.11 1.04 o 4 4 2 154.59 154.09 1.30 o 5 4 2 15.66 13.63 0.24 o 6 4 2 27.40 25.25 0.46 o 7 4 2 52.56 51.63 0.63 o 8 4 2 2.30 2.66 0.17 o -8 5 2 1.58 1.20 0.19 o -7 5 2 0.96 0.44 0.14 o -6 5 2 11.75 12.98 0.40 o -5 5 2 0.01 0.24 0.09 o -4 5 2 168.16 159.19 1.81 o -3 5 2 1.37 2.37 0.14 o -2 5 2 201.25 192.83 2.12 o -1 5 2 27.85 39.43 0.46 o 0 5 2 40.07 37.71 0.39 o 1 5 2 1.32 0.87 0.06 o 2 5 2 0.21 0.31 0.06 o 3 5 2 32.29 32.43 0.43 o 4 5 2 0.17 0.13 0.07 o 5 5 2 39.70 39.47 0.50 o 6 5 2 8.23 5.97 0.18 o 7 5 2 15.36 17.48 0.37 o -7 6 2 32.53 35.91 2.16 o -6 6 2 205.63 195.75 2.78 o -5 6 2 123.55 125.81 1.87 o -4 6 2 210.94 207.98 2.33 o -3 6 2 39.93 44.03 0.63 o -2 6 2 13.60 12.65 1.13 o -1 6 2 91.09 100.44 1.03 o 0 6 2 97.22 105.82 0.96 o 1 6 2 509.96 517.94 4.20 o 2 6 2 17.10 21.55 0.33 o 3 6 2 170.94 164.84 1.66 o 4 6 2 140.95 128.27 1.35 o 5 6 2 5.87 5.09 0.20 o 6 6 2 69.56 67.09 1.16 o 7 6 2 0.82 0.33 0.14 o -7 7 2 1.09 0.87 0.18 o -6 7 2 33.83 31.70 0.71 o -5 7 2 17.07 17.83 0.50 o -4 7 2 34.91 36.07 0.73 o -3 7 2 43.81 44.47 0.65 o -2 7 2 39.50 41.76 0.61 o -1 7 2 62.89 57.41 0.77 o 0 7 2 19.42 18.59 0.27 o 1 7 2 72.63 64.00 0.74 o 2 7 2 31.77 30.18 0.44 o 3 7 2 28.81 26.29 0.41 o 4 7 2 16.83 16.64 0.36 o 5 7 2 28.64 26.74 0.62 o 6 7 2 39.68 38.20 1.18 o -6 8 2 21.95 22.07 0.60 o -5 8 2 14.95 16.35 0.59 o -4 8 2 12.06 13.36 0.42 o -3 8 2 5.18 4.92 0.26 o -2 8 2 4.19 6.23 0.30 o -1 8 2 7.27 8.63 0.26 o 0 8 2 1.86 3.72 0.15 o 1 8 2 0.33 0.33 0.08 o 2 8 2 174.47 176.88 1.80 o 3 8 2 143.90 142.70 1.51 o 4 8 2 25.21 25.77 0.61 o 5 8 2 31.31 29.25 0.68 o -4 9 2 2.38 2.22 0.22 o -3 9 2 29.70 28.97 0.67 o -2 9 2 74.84 68.57 1.17 o -1 9 2 37.71 46.63 0.87 o 0 9 2 0.88 1.27 0.16 o 1 9 2 4.34 4.78 0.27 o 2 9 2 6.85 5.87 0.33 o 3 9 2 2.99 3.72 0.21 o 4 9 2 0.31 0.34 0.15 o -2 10 2 23.07 23.59 0.61 o -1 10 2 0.27 0.59 0.23 o 0 10 2 12.88 12.22 0.55 o 1 10 2 69.44 68.11 1.22 o -9 1 3 50.15 56.45 1.10 o -8 1 3 6.13 3.82 0.25 o -7 1 3 55.07 59.77 0.85 o -6 1 3 7.36 7.25 0.30 o -5 1 3 2.85 2.47 0.19 o -4 1 3 44.27 56.38 0.62 o -3 1 3 47.48 52.79 0.56 o -2 1 3 24.56 31.25 0.42 o -1 1 3 2711.99 2796.72 52.88 o 0 1 3 1.07 -0.06 0.04 o 1 1 3 3819.98 3404.10 90.94 o 2 1 3 37.62 47.32 0.45 o 3 1 3 232.67 227.16 1.90 o 4 1 3 192.78 198.29 1.90 o 5 1 3 14.79 15.26 0.43 o 6 1 3 317.11 317.33 4.44 o 7 1 3 7.12 9.18 0.36 o 8 1 3 107.19 111.77 2.89 o -9 2 3 39.58 36.04 0.81 o -8 2 3 1.10 0.97 0.13 o -7 2 3 5.41 5.57 0.21 o -6 2 3 55.25 59.09 0.82 o -5 2 3 5.21 6.04 0.19 o -4 2 3 39.35 41.87 0.58 o -3 2 3 0.95 1.38 0.09 o -2 2 3 20.05 29.17 0.41 o -1 2 3 1.58 0.67 0.05 o 0 2 3 42.54 40.00 0.44 o 1 2 3 769.38 814.16 7.34 o 2 2 3 5.93 8.39 0.16 o 3 2 3 431.39 469.71 4.31 o 4 2 3 9.85 7.35 0.19 o 5 2 3 6.34 7.92 0.21 o 6 2 3 24.35 24.91 0.59 o 7 2 3 9.47 10.36 0.38 o 8 2 3 2.92 3.23 0.26 o -9 3 3 8.32 8.60 0.32 o -8 3 3 2.46 2.60 0.20 o -7 3 3 96.82 95.91 1.50 o -6 3 3 187.25 181.27 2.56 o -5 3 3 96.44 92.91 1.40 o -4 3 3 648.92 673.84 8.80 o -3 3 3 1102.07 1113.77 14.40 o -2 3 3 74.11 73.31 1.10 o -1 3 3 776.50 809.09 6.24 o 0 3 3 520.13 545.81 5.03 o 1 3 3 134.47 132.74 1.49 o 2 3 3 2.15 2.38 0.10 o 3 3 3 162.51 143.45 1.42 o 4 3 3 163.90 160.26 1.82 o 5 3 3 5.35 6.39 0.51 o 6 3 3 11.78 11.25 0.29 o 7 3 3 22.37 26.66 0.66 o 8 3 3 38.55 38.39 0.57 o -8 4 3 17.05 19.10 0.98 o -7 4 3 97.04 94.63 1.21 o -6 4 3 105.62 98.63 1.52 o -5 4 3 41.28 44.99 0.79 o -4 4 3 108.71 109.28 1.61 o -3 4 3 3.45 3.28 0.17 o -2 4 3 107.19 101.81 1.19 o -1 4 3 30.80 29.87 0.36 o 0 4 3 11.81 8.56 0.12 o 1 4 3 223.65 230.81 1.67 o 2 4 3 247.49 234.05 1.74 o 3 4 3 1.59 1.74 0.21 o 4 4 3 149.77 159.94 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