#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:02:55 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180816 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/47/2014742.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_2014742_Fobs loop_ _publ_author_name 'Sarangarajan, Thanjavur Ramabhadran' 'Panchanatheswaran, Krishnaswamy' 'Low, John N.' 'Glidewell, Christopher' _publ_section_title ; Piperazine-2,5-dione--oxalic acid--water (1/1/2) and a redetermination of piperazine-2,5-dione, both at 120K: hydrogen-bonded sheets containing multiple ring types ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o118 _journal_page_last o121 _journal_volume 61 _journal_year 2005 _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 96.460 _cell_angle_gamma 90.000 _cell_length_a 3.8967 _cell_length_b 11.5270 _cell_length_c 5.1590 _exptl_crystal_F_000 120.00 _reflns_d_resolution_high 0.7705 _cod_data_source_file sk1802IIsup3.hkl _cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' 04src0243 in P2(1)/c P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 25.01 _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 0 105.70 104.33 3.85 o 2 0 0 27.15 23.94 1.07 o 3 0 0 12.16 14.12 0.64 o 4 0 0 11.74 10.42 0.60 o 1 1 0 173.38 202.31 46.36 o 2 1 0 108.50 99.70 2.38 o 3 1 0 43.77 42.47 3.01 o 4 1 0 3.45 3.13 0.16 o 1 2 0 77.24 107.06 4.31 o 2 2 0 203.39 206.21 27.48 o 3 2 0 58.02 58.39 4.14 o 4 2 0 8.20 6.75 1.32 o 1 3 0 73.33 98.06 3.13 o 2 3 0 59.26 66.19 3.70 o 3 3 0 17.38 15.41 2.98 o 4 3 0 0.49 0.69 0.13 o 1 4 0 33.36 48.31 1.52 o 2 4 0 226.98 277.70 12.19 o 3 4 0 90.44 89.93 4.73 o 4 4 0 0.82 1.07 0.05 o 1 5 0 236.38 297.80 5.67 o 2 5 0 23.59 30.08 0.50 o 3 5 0 74.54 84.17 2.73 o 4 5 0 13.24 12.74 0.51 o 0 6 0 14.31 59.42 5.20 o 1 6 0 21.42 24.21 0.44 o 2 6 0 49.72 59.07 1.16 o 3 6 0 5.98 8.08 0.29 o 4 6 0 15.51 15.55 0.93 o 1 7 0 153.56 182.88 4.37 o 2 7 0 7.60 9.20 0.19 o 3 7 0 5.01 5.00 0.14 o 4 7 0 12.61 13.25 0.97 o 0 8 0 21.50 23.18 1.15 o 1 8 0 24.42 23.59 0.82 o 2 8 0 307.49 347.53 9.02 o 3 8 0 124.77 133.85 4.97 o 4 8 0 2.83 2.50 0.20 o 1 9 0 8.57 9.04 0.43 o 2 9 0 106.69 107.91 3.52 o 3 9 0 104.51 112.98 3.98 o 4 9 0 7.29 6.79 0.52 o 0 10 0 169.56 136.53 4.29 o 1 10 0 1.29 1.18 0.06 o 2 10 0 20.60 20.43 0.64 o 3 10 0 19.32 18.25 2.28 o 1 11 0 23.65 17.09 0.73 o 2 11 0 9.23 7.45 0.32 o 3 11 0 32.11 31.06 5.77 o 1 12 0 4.94 3.76 0.27 o 2 12 0 24.97 22.88 1.15 o 3 12 0 2.90 2.83 0.29 o 1 13 0 16.42 10.71 0.72 o 2 13 0 17.23 14.35 1.37 o 0 14 0 12.49 14.47 0.97 o 1 14 0 15.38 11.49 0.87 o -4 1 1 23.13 22.74 2.45 o -3 1 1 7.64 7.01 1.11 o -2 1 1 1.90 2.12 0.12 o 0 1 1 249.75 239.25 6.76 o 1 1 1 269.18 260.54 9.72 o 2 1 1 2.30 4.33 0.45 o 3 1 1 7.59 8.17 0.62 o -4 2 1 30.07 28.35 5.39 o -3 2 1 23.05 25.19 1.74 o -2 2 1 50.08 51.66 2.78 o -1 2 1 498.06 435.82 17.26 o 0 2 1 209.34 260.43 7.21 o 2 2 1 88.65 80.88 7.69 o 3 2 1 10.81 10.75 0.30 o 4 2 1 0.36 0.27 0.07 o -4 3 1 23.06 25.85 1.34 o -3 3 1 154.07 137.19 15.99 o -2 3 1 140.00 142.06 9.25 o -1 3 1 69.59 70.35 2.28 o 0 3 1 0.94 0.51 0.05 o 2 3 1 411.76 383.91 15.36 o 3 3 1 24.38 26.05 3.25 o 4 3 1 6.21 6.44 0.42 o -4 4 1 15.78 18.91 0.72 o -3 4 1 3.40 3.26 0.25 o -2 4 1 0.32 1.01 0.07 o -1 4 1 20.07 19.76 0.74 o 0 4 1 52.93 57.27 2.28 o 1 4 1 33.04 29.98 0.96 o 2 4 1 2.70 2.87 0.13 o 3 4 1 1.26 1.04 0.10 o 4 4 1 6.29 6.06 0.42 o -4 5 1 3.01 2.76 0.33 o -3 5 1 12.77 13.80 1.11 o -2 5 1 4.09 4.12 0.25 o -1 5 1 313.75 326.46 19.46 o 0 5 1 9.47 10.06 0.42 o 1 5 1 6.54 9.95 0.37 o 2 5 1 61.34 70.12 3.95 o 3 5 1 4.60 3.81 0.61 o 4 5 1 45.57 45.39 3.50 o -4 6 1 62.91 61.33 7.18 o -3 6 1 11.44 11.83 0.72 o -2 6 1 88.74 102.93 6.97 o -1 6 1 54.28 55.02 2.58 o 0 6 1 346.86 326.63 17.58 o 1 6 1 138.20 134.15 4.85 o 2 6 1 22.33 26.18 1.50 o 3 6 1 28.97 32.84 2.19 o 4 6 1 3.87 3.89 0.32 o -4 7 1 14.08 14.55 2.62 o -3 7 1 185.26 215.37 17.78 o -2 7 1 40.21 48.71 2.95 o -1 7 1 8.66 7.11 0.21 o 0 7 1 17.10 17.80 0.73 o 1 7 1 190.61 205.41 6.86 o 2 7 1 243.07 280.86 10.95 o 3 7 1 26.86 28.97 1.10 o 4 7 1 2.67 2.84 0.19 o -4 8 1 10.94 11.69 1.94 o -3 8 1 35.38 39.65 1.30 o -2 8 1 45.90 54.55 2.00 o -1 8 1 8.44 6.94 0.22 o 0 8 1 37.60 43.43 1.37 o 1 8 1 96.35 101.54 3.21 o 2 8 1 56.80 66.51 2.12 o 3 8 1 25.20 26.66 1.07 o 4 8 1 0.71 0.48 0.23 o -4 9 1 27.82 27.09 2.26 o -3 9 1 88.63 105.59 3.77 o -2 9 1 1.26 1.24 0.07 o -1 9 1 11.11 10.32 0.25 o 0 9 1 0.04 0.08 0.03 o 1 9 1 152.46 158.13 4.49 o 2 9 1 137.53 150.42 2.27 o 3 9 1 0.11 0.06 0.06 o -3 10 1 5.28 5.38 0.39 o -2 10 1 8.85 9.80 0.23 o -1 10 1 23.90 22.76 0.40 o 0 10 1 9.22 8.28 0.40 o 1 10 1 169.70 179.61 5.39 o 2 10 1 73.17 76.02 1.91 o 3 10 1 15.63 16.46 1.74 o -3 11 1 13.96 14.66 1.96 o -2 11 1 0.01 0.02 0.07 o -1 11 1 210.07 192.42 6.44 o 0 11 1 0.10 0.09 0.06 o 1 11 1 3.79 2.90 0.24 o 2 11 1 7.89 7.64 0.39 o 3 11 1 0.70 0.89 0.15 o -2 12 1 12.10 10.09 0.34 o -1 12 1 6.89 6.12 0.34 o 0 12 1 44.45 36.70 1.16 o 1 12 1 1.74 1.78 0.16 o 2 12 1 0.12 0.09 0.07 o -2 13 1 22.14 21.10 0.73 o -1 13 1 21.07 17.61 0.93 o 0 13 1 6.27 5.75 0.21 o 1 13 1 6.71 7.03 0.25 o 2 13 1 5.44 4.55 0.48 o -1 14 1 14.99 13.81 0.64 o 0 14 1 0.05 0.51 0.14 o 1 14 1 34.13 30.02 0.92 o -3 0 2 1.00 0.97 0.10 o -1 0 2 152.48 159.65 6.41 o 0 0 2 625.33 665.70 26.62 o 1 0 2 105.01 97.45 6.78 o 2 0 2 2.82 3.15 0.22 o 3 0 2 497.08 5.17 0.50 o 4 0 2 20.60 15.60 0.83 o -3 1 2 3.92 4.14 0.12 o -2 1 2 184.16 152.03 3.33 o -1 1 2 80.80 80.26 3.57 o 0 1 2 296.67 341.46 10.46 o 1 1 2 0.01 0.07 0.02 o 2 1 2 6.05 5.03 0.15 o 3 1 2 22.58 20.00 2.85 o 4 1 2 13.10 10.74 0.41 o -4 2 2 26.04 25.79 1.29 o -3 2 2 18.13 17.32 0.80 o -2 2 2 173.12 156.85 4.00 o -1 2 2 11.90 14.05 0.55 o 0 2 2 342.95 399.01 9.20 o 1 2 2 237.92 271.39 16.71 o 2 2 2 32.18 29.36 1.03 o 3 2 2 70.13 80.86 7.58 o 4 2 2 3.44 2.56 0.29 o -4 3 2 1.35 1.12 0.05 o -3 3 2 15.05 16.37 1.09 o -2 3 2 288.54 241.20 10.07 o -1 3 2 3.08 3.85 0.15 o 0 3 2 72.35 82.20 2.71 o 1 3 2 6.31 8.05 0.31 o 2 3 2 4.52 3.83 0.27 o 3 3 2 11.55 11.84 0.84 o 4 3 2 8.53 8.70 1.33 o -4 4 2 37.08 38.36 2.94 o -3 4 2 36.26 34.00 2.76 o -2 4 2 67.63 66.17 2.66 o -1 4 2 40.76 42.44 1.33 o 0 4 2 17.58 26.25 1.02 o 1 4 2 556.68 462.35 17.78 o 2 4 2 25.98 25.83 1.22 o 3 4 2 64.25 68.66 5.13 o 4 4 2 4.65 4.57 0.77 o -4 5 2 29.15 25.32 2.05 o -3 5 2 0.41 0.19 0.04 o -2 5 2 13.81 10.43 0.54 o -1 5 2 184.92 181.22 6.85 o 0 5 2 342.40 342.28 23.80 o 1 5 2 10.84 11.88 0.38 o 2 5 2 6.19 5.66 0.34 o 3 5 2 27.12 34.07 3.21 o 4 5 2 16.12 17.07 2.12 o -4 6 2 27.32 28.00 4.17 o -3 6 2 0.89 1.62 0.18 o -2 6 2 22.06 26.10 0.86 o -1 6 2 18.54 21.89 0.99 o 0 6 2 10.66 9.40 0.49 o 1 6 2 85.57 87.17 2.77 o 2 6 2 16.53 14.06 0.67 o 3 6 2 10.07 9.25 0.90 o 4 6 2 1.00 0.68 0.09 o -4 7 2 27.92 31.35 7.83 o -3 7 2 31.50 43.46 2.86 o -2 7 2 17.92 18.33 0.76 o -1 7 2 62.24 64.90 2.63 o 0 7 2 17.47 18.05 0.92 o 1 7 2 30.59 30.99 1.52 o 2 7 2 42.58 42.76 2.08 o 3 7 2 5.23 5.50 0.37 o 4 7 2 18.17 17.33 2.05 o -4 8 2 89.14 85.84 20.64 o -3 8 2 9.20 11.23 0.89 o -2 8 2 0.53 0.60 0.04 o -1 8 2 0.67 0.56 0.04 o 0 8 2 72.43 77.56 4.58 o 1 8 2 391.43 371.79 14.47 o 2 8 2 22.09 22.84 0.89 o 3 8 2 2.13 2.62 0.32 o -3 9 2 18.23 21.13 1.88 o -2 9 2 55.47 58.68 2.79 o -1 9 2 7.99 7.20 0.46 o 0 9 2 228.35 257.29 17.00 o 1 9 2 44.28 48.88 2.44 o 2 9 2 42.94 47.75 2.35 o 3 9 2 23.10 28.56 3.94 o -3 10 2 0.39 0.42 0.24 o -2 10 2 57.77 63.57 2.84 o -1 10 2 0.01 0.09 0.04 o 0 10 2 89.22 102.31 7.64 o 1 10 2 4.51 4.32 0.31 o 2 10 2 0.47 0.38 0.08 o 3 10 2 41.33 56.82 6.90 o -3 11 2 3.70 3.24 0.57 o -2 11 2 4.02 4.07 0.17 o -1 11 2 37.75 39.72 3.36 o 0 11 2 60.79 75.63 5.25 o 1 11 2 3.99 3.69 0.30 o 2 11 2 11.60 12.51 0.66 o -2 12 2 51.48 54.76 2.04 o -1 12 2 2.41 1.90 0.28 o 0 12 2 4.32 4.28 0.77 o 1 12 2 41.43 50.15 2.99 o 2 12 2 1.01 1.12 0.25 o -2 13 2 47.67 51.79 1.66 o -1 13 2 10.88 8.33 0.93 o 0 13 2 26.82 33.48 3.08 o 1 13 2 0.71 1.39 0.20 o -1 14 2 4.14 4.12 0.31 o 0 14 2 1.94 2.11 0.23 o -4 1 3 0.00 -0.03 0.03 o -3 1 3 108.98 102.43 3.50 o -2 1 3 46.66 44.73 1.61 o -1 1 3 354.06 346.95 11.22 o 0 1 3 0.05 0.12 0.05 o 1 1 3 6.91 7.22 0.32 o 2 1 3 316.03 284.85 10.67 o 3 1 3 33.52 35.84 1.02 o 4 1 3 37.56 43.86 2.86 o -4 2 3 8.01 7.18 0.59 o -3 2 3 245.00 228.02 9.00 o -2 2 3 8.17 6.95 0.38 o -1 2 3 49.06 48.44 1.65 o 0 2 3 25.58 26.13 0.75 o 1 2 3 4.56 3.50 0.13 o 2 2 3 205.71 184.85 4.54 o 3 2 3 13.38 15.21 0.58 o 4 2 3 20.64 24.93 4.15 o -4 3 3 15.43 13.27 2.47 o -3 3 3 6.79 44.98 2.68 o -2 3 3 22.69 18.22 0.51 o -1 3 3 3.29 2.96 0.11 o 1 3 3 65.26 58.60 1.88 o 2 3 3 0.26 0.63 0.04 o 3 3 3 8.33 11.81 0.28 o 4 3 3 6.96 10.18 3.47 o -4 4 3 5.20 5.26 1.23 o -3 4 3 27.27 27.06 0.99 o -2 4 3 25.11 21.83 0.74 o -1 4 3 33.03 32.79 1.32 o 0 4 3 23.23 27.40 0.89 o 1 4 3 1.94 1.71 0.06 o 2 4 3 0.21 0.56 0.04 o 3 4 3 2.64 2.39 0.13 o 4 4 3 0.09 0.18 0.08 o -4 5 3 7.90 8.81 1.15 o -3 5 3 7.63 7.96 0.37 o -2 5 3 34.07 32.97 1.70 o -1 5 3 5.14 3.54 0.15 o 0 5 3 28.42 30.19 1.43 o 1 5 3 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5.98 o 2 3 4 0.12 0.06 0.04 o 3 3 4 3.62 3.98 0.44 o -4 4 4 5.59 5.75 0.36 o -3 4 4 22.98 23.69 1.22 o -2 4 4 11.34 10.30 0.40 o -1 4 4 58.37 59.76 1.99 o 0 4 4 31.96 35.41 1.05 o 1 4 4 0.93 1.62 0.08 o 2 4 4 45.11 39.43 1.65 o 3 4 4 0.77 0.48 0.11 o -4 5 4 0.00 0.12 0.13 o -3 5 4 2.87 4.02 0.16 o -2 5 4 64.90 61.08 2.66 o -1 5 4 131.34 133.38 5.40 o 0 5 4 9.24 9.16 0.40 o 1 5 4 36.36 36.74 1.24 o 2 5 4 9.17 6.94 0.26 o 3 5 4 15.87 18.10 2.77 o -3 6 4 4.73 3.78 0.44 o -2 6 4 0.06 0.16 0.07 o -1 6 4 45.83 43.78 2.57 o 0 6 4 0.04 0.13 0.04 o 1 6 4 24.06 17.94 0.62 o 2 6 4 0.97 0.46 0.06 o 3 6 4 1.01 1.50 0.48 o -3 7 4 2.29 1.64 0.12 o -2 7 4 17.55 16.25 1.26 o -1 7 4 99.54 94.75 2.77 o 0 7 4 22.57 19.83 0.87 o 1 7 4 10.53 7.26 0.29 o 2 7 4 12.75 10.65 0.42 o -3 8 4 0.00 0.08 0.10 o -2 8 4 0.44 0.27 0.08 o -1 8 4 110.59 110.85 3.85 o 0 8 4 11.48 9.96 0.51 o 1 8 4 31.38 27.28 0.57 o 2 8 4 8.47 6.79 0.24 o -3 9 4 11.60 10.50 3.22 o -2 9 4 37.30 31.97 1.38 o -1 9 4 4.51 3.83 0.18 o 0 9 4 54.49 51.50 3.38 o 1 9 4 67.80 71.47 1.40 o 2 9 4 14.99 17.32 1.33 o -2 10 4 38.42 34.10 1.38 o -1 10 4 0.38 0.18 0.08 o 0 10 4 3.58 3.73 0.29 o 1 10 4 18.10 21.06 1.32 o -1 11 4 4.91 5.50 0.39 o 0 11 4 4.86 4.96 0.42 o 1 11 4 8.64 8.17 0.33 o -3 1 5 53.05 46.78 3.73 o -2 1 5 14.33 10.14 0.45 o -1 1 5 5.00 3.93 0.15 o 0 1 5 33.81 34.15 0.66 o 1 1 5 27.21 25.82 0.90 o 2 1 5 95.18 104.97 5.26 o -3 2 5 3.64 2.89 0.70 o -2 2 5 25.60 22.65 0.84 o -1 2 5 0.17 0.15 0.07 o 0 2 5 177.42 182.00 5.63 o 1 2 5 5.24 4.64 0.19 o 2 2 5 1.17 1.36 0.10 o -3 3 5 1.63 1.90 0.18 o -2 3 5 8.97 8.93 0.41 o -1 3 5 9.98 11.15 0.49 o 0 3 5 46.67 55.48 1.76 o 1 3 5 21.48 19.99 0.72 o 2 3 5 0.00 -0.06 0.07 o -3 4 5 20.64 17.32 1.02 o -2 4 5 26.20 27.01 0.77 o -1 4 5 13.42 14.25 0.42 o 0 4 5 20.23 21.89 1.10 o 1 4 5 3.39 2.26 0.14 o 2 4 5 5.35 6.78 0.67 o -3 5 5 2.97 3.67 0.39 o -2 5 5 3.91 4.12 0.28 o -1 5 5 9.87 9.58 0.59 o 0 5 5 0.32 1.37 0.19 o 1 5 5 20.66 18.44 0.81 o 2 5 5 4.81 4.84 0.39 o -3 6 5 20.61 18.52 1.14 o -2 6 5 124.66 124.51 4.70 o -1 6 5 0.21 0.17 0.08 o 0 6 5 19.99 21.84 1.68 o 1 6 5 1.32 1.26 0.24 o 2 6 5 13.79 17.47 1.30 o -2 7 5 31.76 28.39 1.00 o -1 7 5 0.01 0.06 0.08 o 0 7 5 58.37 61.92 4.15 o 1 7 5 2.53 2.30 0.17 o -2 8 5 2.45 2.66 0.17 o -1 8 5 26.11 24.15 2.64 o 0 8 5 7.26 10.29 0.70 o 1 8 5 11.55 12.33 0.71 o -1 9 5 7.44 6.46 0.45 o 0 9 5 34.19 36.48 2.22 o 1 9 5 0.19 0.15 0.09 o -2 0 6 0.66 0.71 0.18 o -1 0 6 0.13 -0.11 0.21 o 0 0 6 21.16 28.91 1.83 o 1 0 6 104.71 109.82 5.86 o -2 1 6 0.16 0.20 0.12 o -1 1 6 33.32 37.56 1.50 o 0 1 6 6.85 6.73 0.65 o 1 1 6 1.45 1.40 0.33 o -2 2 6 2.26 1.76 0.18 o -1 2 6 20.33 22.67 2.78 o 0 2 6 0.10 0.11 0.11 o 1 2 6 18.20 19.39 0.83 o -2 3 6 4.72 3.65 0.72 o -1 3 6 69.83 78.91 7.51 o 0 3 6 10.41 14.28 1.29 o 1 3 6 6.60 6.64 0.37 o -2 4 6 6.99 5.37 0.28 o -1 4 6 34.11 41.09 2.56 o 0 4 6 19.19 21.74 1.37 o 1 4 6 6.89 8.18 0.82 o -1 5 6 1.65 1.73 0.25 o 0 5 6 0.18 0.33 0.13 o -1 6 6 10.77 12.97 0.63 o 0 6 6 1.32 3.27 0.27 o