#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2014741.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_2014741_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 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 83.486 _cell_angle_beta 82.580 _cell_angle_gamma 65.067 _cell_length_a 6.1494 _cell_length_b 6.1984 _cell_length_c 7.3642 _exptl_crystal_F_000 126.00 _reflns_d_resolution_high 0.7667 _[local]_cod_data_source_file sk1802Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 985' _shelx_refln_list_code 4 _shelx_f_calc_maximum 37.10 _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 36.08 30.63 1.11 o 2 0 0 711.29 656.05 36.00 o 3 0 0 257.83 250.69 5.69 o 4 0 0 24.88 21.60 0.83 o 5 0 0 19.50 24.52 0.99 o 6 0 0 30.54 31.78 0.97 o 7 0 0 17.81 19.85 1.26 o -6 1 0 6.82 5.47 0.39 o -5 1 0 67.62 83.28 2.96 o -4 1 0 0.36 0.54 0.07 o -3 1 0 13.31 14.67 0.33 o -2 1 0 1376.75 1242.28 38.66 o -1 1 0 51.71 53.09 1.04 o 1 1 0 82.78 76.64 1.56 o 2 1 0 165.31 173.34 2.69 o 3 1 0 7.25 6.71 0.20 o 4 1 0 86.15 92.66 1.86 o 5 1 0 0.58 0.65 0.13 o 6 1 0 17.28 18.70 0.49 o 7 1 0 16.16 17.64 1.20 o -6 2 0 0.77 0.64 0.34 o -5 2 0 0.02 0.14 0.09 o -4 2 0 0.18 0.19 0.11 o -3 2 0 0.63 0.66 0.07 o -2 2 0 1.49 0.82 0.06 o -1 2 0 339.01 297.37 5.72 o 0 2 0 321.56 287.98 10.65 o 1 2 0 267.08 246.78 5.49 o 2 2 0 417.91 413.08 6.84 o 3 2 0 54.26 62.42 1.07 o 4 2 0 247.19 259.08 5.05 o 5 2 0 343.28 357.01 8.31 o 6 2 0 17.69 19.16 0.44 o 7 2 0 106.99 128.10 5.66 o -5 3 0 3.28 3.42 0.25 o -4 3 0 4.02 3.96 0.38 o -3 3 0 0.23 0.45 0.09 o -2 3 0 63.09 59.99 1.01 o -1 3 0 0.57 1.57 0.08 o 1 3 0 6.57 8.77 0.30 o 2 3 0 311.62 321.07 11.52 o 3 3 0 301.24 338.45 4.96 o 4 3 0 6.53 5.39 0.16 o 5 3 0 246.61 252.92 6.13 o 6 3 0 3.37 3.06 0.17 o 7 3 0 1.13 1.25 0.16 o -4 4 0 0.04 -0.16 0.16 o -3 4 0 68.77 70.50 1.88 o -2 4 0 0.02 0.27 0.10 o -1 4 0 19.54 19.60 0.40 o 0 4 0 0.98 0.89 0.15 o 1 4 0 8.14 9.69 0.56 o 2 4 0 15.14 15.99 0.40 o 3 4 0 16.11 16.01 0.56 o 4 4 0 123.17 131.78 2.10 o 5 4 0 21.25 20.05 0.53 o 6 4 0 115.18 124.63 5.03 o 7 4 0 1.09 0.35 0.45 o -3 5 0 9.16 8.73 0.46 o -2 5 0 0.30 0.19 0.16 o -1 5 0 59.07 56.95 1.40 o 0 5 0 45.73 46.14 0.83 o 1 5 0 17.21 17.10 0.50 o 2 5 0 2.63 3.03 0.16 o 3 5 0 35.80 37.02 1.56 o 4 5 0 96.58 104.13 2.95 o 5 5 0 120.17 123.45 2.57 o 6 5 0 0.19 0.16 0.22 o 7 5 0 10.45 12.34 0.59 o -2 6 0 0.33 0.24 0.22 o -1 6 0 8.74 9.30 0.46 o 0 6 0 38.10 38.26 1.17 o 1 6 0 14.17 13.74 0.55 o 2 6 0 13.33 13.73 0.38 o 3 6 0 82.03 85.99 2.17 o 4 6 0 37.77 37.74 0.96 o 5 6 0 51.10 48.96 1.37 o 6 6 0 27.07 28.33 0.88 o 7 6 0 3.21 3.88 0.96 o 0 7 0 32.57 30.38 1.79 o 1 7 0 0.08 0.28 0.17 o 2 7 0 29.96 32.27 1.62 o 3 7 0 50.34 48.81 2.04 o 4 7 0 22.63 22.38 0.69 o 5 7 0 1.78 1.72 0.37 o 6 7 0 2.03 1.12 0.50 o 3 8 0 0.27 0.99 0.54 o -6 -7 1 20.55 14.75 1.06 o -5 -7 1 0.31 0.19 0.20 o -4 -7 1 7.44 7.71 0.39 o -3 -7 1 61.72 62.08 1.62 o -2 -7 1 0.15 0.80 0.34 o -1 -7 1 24.50 22.28 0.77 o 0 -7 1 0.44 0.23 0.29 o -6 -6 1 22.18 21.42 1.14 o -5 -6 1 26.68 29.75 1.01 o -4 -6 1 0.16 0.11 0.14 o -3 -6 1 30.75 29.71 1.18 o -2 -6 1 110.24 113.70 2.05 o -1 -6 1 11.92 12.04 0.33 o 0 -6 1 24.96 22.83 1.01 o 1 -6 1 1.24 0.74 0.25 o 2 -6 1 3.06 2.94 0.31 o -7 -5 1 0.00 0.52 0.51 o -6 -5 1 10.49 9.86 0.49 o -5 -5 1 0.03 0.22 0.25 o -4 -5 1 114.30 106.66 2.01 o -3 -5 1 54.62 55.73 1.35 o -2 -5 1 377.29 399.24 13.20 o -1 -5 1 1.47 1.00 0.12 o 0 -5 1 2.20 2.54 0.15 o 1 -5 1 127.51 125.74 2.30 o 2 -5 1 13.42 13.77 1.05 o 3 -5 1 1.13 1.43 0.23 o -7 -4 1 2.42 2.05 0.25 o -6 -4 1 2.58 1.82 0.13 o -5 -4 1 4.80 4.24 0.24 o -4 -4 1 271.60 273.89 4.60 o -3 -4 1 6.60 6.59 0.20 o -2 -4 1 5.35 7.04 0.20 o -1 -4 1 197.29 208.10 5.79 o 0 -4 1 93.80 90.32 3.04 o 1 -4 1 73.58 74.77 1.13 o 2 -4 1 0.46 0.37 0.08 o 3 -4 1 3.17 3.44 0.20 o 4 -4 1 4.02 4.88 0.31 o -7 -3 1 16.08 15.20 1.05 o -6 -3 1 40.56 38.28 0.91 o -5 -3 1 33.43 35.08 0.60 o -4 -3 1 4.50 3.93 0.10 o -3 -3 1 177.88 192.20 3.07 o -2 -3 1 186.65 210.02 5.55 o -1 -3 1 183.48 183.23 5.62 o 0 -3 1 140.51 147.00 5.72 o 1 -3 1 68.29 71.39 1.82 o 2 -3 1 99.47 96.56 1.54 o 3 -3 1 293.52 306.57 5.89 o 4 -3 1 3.46 2.66 0.30 o 5 -3 1 66.82 75.39 2.50 o -7 -2 1 23.51 24.26 1.70 o -6 -2 1 5.41 4.70 0.22 o -5 -2 1 78.92 80.02 1.73 o -4 -2 1 3.29 2.30 0.12 o -3 -2 1 113.98 122.27 1.37 o -2 -2 1 244.82 245.43 2.81 o -1 -2 1 47.81 47.56 1.47 o 0 -2 1 589.78 586.34 23.56 o 1 -2 1 806.74 785.08 36.90 o 2 -2 1 65.96 62.11 1.08 o 3 -2 1 199.50 203.17 3.92 o 4 -2 1 4.77 4.07 0.30 o 5 -2 1 3.08 3.04 0.35 o 6 -2 1 13.08 16.19 1.05 o -7 -1 1 2.16 2.45 0.25 o -6 -1 1 39.90 41.97 1.79 o -5 -1 1 41.33 43.18 1.03 o -4 -1 1 205.27 215.77 3.72 o -3 -1 1 6.53 5.64 0.11 o -2 -1 1 34.84 39.00 0.44 o -1 -1 1 209.43 174.98 3.32 o 0 -1 1 29.68 32.60 1.02 o 1 -1 1 245.43 209.06 3.04 o 2 -1 1 26.55 25.57 0.58 o 3 -1 1 242.03 228.39 4.46 o 4 -1 1 4.80 4.90 0.19 o 5 -1 1 2.52 1.56 0.30 o 6 -1 1 7.59 7.10 0.62 o -7 0 1 4.55 3.28 0.73 o -6 0 1 25.48 27.53 0.85 o -5 0 1 15.20 15.01 0.74 o -4 0 1 1.20 1.21 0.09 o -3 0 1 148.08 148.35 2.64 o -2 0 1 482.54 478.43 7.54 o -1 0 1 89.89 81.46 1.84 o 1 0 1 687.46 583.85 16.84 o 2 0 1 0.85 1.67 0.05 o 3 0 1 77.47 75.68 2.58 o 4 0 1 68.10 63.21 1.34 o 5 0 1 262.36 272.63 8.87 o 6 0 1 14.31 13.27 0.72 o 7 0 1 18.33 19.18 2.08 o -6 1 1 6.45 7.02 0.60 o -5 1 1 169.36 179.32 6.32 o -4 1 1 57.29 56.36 3.20 o -3 1 1 5.92 6.05 0.25 o -2 1 1 0.37 0.26 0.08 o -1 1 1 205.22 193.54 5.36 o 0 1 1 0.04 0.11 0.02 o 1 1 1 145.25 123.86 2.70 o 2 1 1 611.36 554.88 16.51 o 3 1 1 312.29 299.59 7.00 o 4 1 1 10.00 9.35 0.23 o 5 1 1 52.95 52.06 0.98 o 6 1 1 7.41 7.40 0.49 o 7 1 1 3.93 4.70 0.38 o -6 2 1 6.28 4.64 0.55 o -5 2 1 11.33 11.18 0.47 o -4 2 1 0.01 0.09 0.07 o -3 2 1 141.00 136.00 2.68 o -2 2 1 19.91 21.29 0.72 o -1 2 1 9.51 7.48 0.15 o 0 2 1 131.37 129.22 2.18 o 1 2 1 37.15 29.88 0.63 o 2 2 1 0.46 0.85 0.06 o 3 2 1 20.44 19.45 0.31 o 4 2 1 205.52 209.99 2.43 o 5 2 1 33.24 36.54 0.85 o 6 2 1 59.74 61.49 1.67 o 7 2 1 0.05 0.36 0.12 o -5 3 1 3.15 2.70 0.43 o -4 3 1 0.81 0.75 0.18 o -3 3 1 34.48 37.51 1.40 o -2 3 1 10.02 10.33 0.35 o -1 3 1 277.94 277.74 5.46 o 0 3 1 262.81 222.98 7.16 o 1 3 1 58.13 49.49 2.01 o 2 3 1 363.08 365.45 10.59 o 3 3 1 73.06 73.55 1.15 o 4 3 1 6.91 8.79 0.21 o 5 3 1 44.25 46.28 0.65 o 6 3 1 22.08 19.24 0.47 o 7 3 1 17.04 17.41 1.14 o -4 4 1 2.17 1.62 0.26 o -3 4 1 150.95 166.65 4.41 o -2 4 1 92.05 93.71 2.16 o -1 4 1 56.62 60.59 1.16 o 0 4 1 219.15 202.62 9.41 o 1 4 1 53.13 50.90 0.98 o 2 4 1 49.87 59.64 1.37 o 3 4 1 62.35 66.44 1.32 o 4 4 1 6.42 6.42 0.28 o 5 4 1 46.07 48.56 0.84 o 6 4 1 37.16 33.88 1.09 o 7 4 1 31.21 30.73 1.01 o -3 5 1 8.26 8.53 0.46 o -2 5 1 15.32 15.41 0.71 o -1 5 1 30.66 30.63 1.20 o 0 5 1 34.67 29.87 0.97 o 1 5 1 62.00 58.69 1.13 o 2 5 1 23.01 24.47 0.55 o 3 5 1 0.10 0.30 0.09 o 4 5 1 156.65 166.39 2.89 o 5 5 1 0.41 0.43 0.11 o 6 5 1 3.59 3.13 0.37 o 7 5 1 4.45 4.94 0.33 o -2 6 1 7.73 8.14 0.48 o -1 6 1 61.60 64.25 1.76 o 0 6 1 6.30 6.71 0.35 o 1 6 1 0.04 0.08 0.15 o 2 6 1 206.16 217.97 4.37 o 3 6 1 32.46 31.23 1.21 o 4 6 1 94.24 95.92 2.04 o 5 6 1 7.29 5.70 0.26 o 6 6 1 11.83 12.31 0.67 o 7 6 1 4.54 4.13 0.61 o 0 7 1 19.39 18.85 0.70 o 1 7 1 9.80 9.43 0.41 o 2 7 1 89.76 95.79 3.84 o 3 7 1 0.64 0.62 0.26 o 4 7 1 0.08 0.16 0.15 o 5 7 1 4.70 5.27 0.55 o 6 7 1 9.93 8.80 0.44 o 3 8 1 28.95 26.88 2.91 o 4 8 1 6.42 5.62 0.36 o -5 -7 2 2.85 3.23 0.54 o -4 -7 2 0.19 -0.01 0.20 o -3 -7 2 2.65 2.50 0.32 o -2 -7 2 6.38 6.56 0.36 o -1 -7 2 15.65 15.06 0.77 o 0 -7 2 0.47 0.64 0.22 o -6 -6 2 2.31 2.35 0.33 o -5 -6 2 0.10 0.54 0.19 o -4 -6 2 21.19 18.72 0.73 o -3 -6 2 58.78 57.77 1.37 o -2 -6 2 27.12 29.67 0.77 o -1 -6 2 0.41 0.36 0.20 o 0 -6 2 63.31 67.63 1.58 o 1 -6 2 41.45 43.95 1.52 o 2 -6 2 35.23 36.97 1.97 o -7 -5 2 3.53 3.92 0.39 o -6 -5 2 28.68 26.17 2.07 o -5 -5 2 57.45 52.11 1.54 o -4 -5 2 68.37 68.83 1.85 o -3 -5 2 85.18 83.00 1.43 o -2 -5 2 47.03 50.95 1.00 o -1 -5 2 46.44 44.79 1.10 o 0 -5 2 97.53 91.14 1.84 o 1 -5 2 5.71 5.38 0.36 o 2 -5 2 0.57 0.85 0.17 o 3 -5 2 60.60 72.63 2.48 o -7 -4 2 5.23 5.94 0.39 o -6 -4 2 7.02 6.87 0.36 o -5 -4 2 118.23 115.91 2.38 o -4 -4 2 50.74 56.66 1.24 o -3 -4 2 33.04 32.77 0.84 o -2 -4 2 20.43 22.09 0.39 o -1 -4 2 35.79 34.00 0.56 o 0 -4 2 77.77 77.38 1.15 o 1 -4 2 142.26 136.07 4.19 o 2 -4 2 0.54 0.32 0.10 o 3 -4 2 3.70 3.03 0.19 o 4 -4 2 3.28 2.96 0.26 o -7 -3 2 0.46 -0.24 0.40 o -6 -3 2 94.80 102.90 6.45 o -5 -3 2 33.31 31.60 0.62 o -4 -3 2 128.99 139.12 2.15 o -3 -3 2 2.48 2.48 0.09 o -2 -3 2 29.11 30.98 0.45 o -1 -3 2 50.04 50.43 0.95 o 0 -3 2 0.27 0.36 0.05 o 1 -3 2 34.38 36.15 0.89 o 2 -3 2 0.19 0.12 0.10 o 3 -3 2 115.42 114.44 3.61 o 4 -3 2 0.59 0.79 0.13 o 5 -3 2 9.88 11.49 0.89 o -7 -2 2 0.02 0.33 0.23 o -6 -2 2 17.58 19.34 1.33 o -5 -2 2 81.17 85.76 2.30 o -4 -2 2 11.36 11.31 0.29 o -3 -2 2 140.96 171.88 2.05 o -2 -2 2 271.88 289.02 3.33 o -1 -2 2 47.41 55.91 1.26 o 0 -2 2 31.08 37.77 0.95 o 1 -2 2 17.47 17.68 0.50 o 2 -2 2 54.09 52.76 1.27 o 3 -2 2 0.99 0.93 0.18 o 4 -2 2 1.68 1.50 0.09 o 5 -2 2 6.39 7.32 0.95 o 6 -2 2 13.89 15.53 1.10 o -7 -1 2 50.31 57.27 2.16 o -6 -1 2 8.31 8.31 0.98 o -5 -1 2 229.24 6.03 0.52 o -4 -1 2 171.50 188.89 2.57 o -3 -1 2 121.43 137.73 1.63 o -2 -1 2 431.19 443.83 8.38 o -1 -1 2 186.56 165.24 3.85 o 0 -1 2 321.34 317.71 5.75 o 1 -1 2 539.74 506.16 15.17 o 2 -1 2 40.84 32.21 0.94 o 3 -1 2 0.11 0.18 0.06 o 4 -1 2 6.63 5.61 0.22 o 5 -1 2 1.21 1.37 0.18 o 6 -1 2 5.94 5.80 0.33 o -6 0 2 12.09 13.02 0.98 o -5 0 2 16.53 16.59 0.43 o -4 0 2 89.42 95.51 1.72 o -3 0 2 1.42 1.90 0.09 o -2 0 2 69.52 74.14 1.07 o -1 0 2 373.11 376.21 7.83 o 0 0 2 324.61 300.57 7.01 o 1 0 2 93.11 91.03 4.46 o 2 0 2 903.17 896.48 27.58 o 3 0 2 5.31 9.02 0.18 o 4 0 2 0.03 -0.02 0.10 o 5 0 2 119.89 135.11 2.79 o 6 0 2 13.04 9.81 0.32 o 7 0 2 6.12 5.17 0.98 o -6 1 2 22.06 18.70 0.71 o -5 1 2 4.07 3.73 0.37 o -4 1 2 15.31 15.67 0.41 o -3 1 2 26.40 28.69 1.12 o -2 1 2 165.61 160.48 4.02 o -1 1 2 2.78 3.35 0.12 o 1 1 2 32.47 29.36 0.73 o 2 1 2 790.08 724.06 16.80 o 3 1 2 485.64 489.28 7.65 o 4 1 2 13.40 11.68 0.33 o 5 1 2 59.62 70.80 1.90 o 6 1 2 29.96 26.81 0.67 o 7 1 2 22.54 25.24 1.93 o -5 2 2 19.91 23.17 0.96 o -4 2 2 0.30 0.62 0.10 o -3 2 2 7.85 7.91 0.22 o -1 2 2 25.82 27.24 0.92 o 0 2 2 993.44 796.37 24.91 o 1 2 2 3.87 3.04 0.14 o 2 2 2 25.23 32.37 0.55 o 3 2 2 58.90 61.10 0.86 o 4 2 2 33.73 37.05 0.58 o 5 2 2 3.11 3.24 0.22 o 6 2 2 13.30 14.83 0.42 o 7 2 2 5.15 5.32 0.23 o -5 3 2 0.07 0.01 0.30 o -4 3 2 2.92 3.22 0.38 o -3 3 2 0.38 0.52 0.21 o -2 3 2 9.60 9.21 0.24 o -1 3 2 76.27 79.25 1.73 o 0 3 2 60.44 55.26 3.04 o 1 3 2 51.60 51.15 1.95 o 2 3 2 105.29 105.90 2.08 o 3 3 2 5.67 8.04 0.16 o 4 3 2 129.09 138.81 1.92 o 5 3 2 232.98 239.61 4.23 o 6 3 2 15.88 16.89 0.44 o 7 3 2 121.16 147.38 3.66 o -4 4 2 2.88 4.22 0.32 o -3 4 2 0.56 0.71 0.31 o -2 4 2 33.96 32.12 0.80 o -1 4 2 2.18 2.14 0.19 o 0 4 2 0.12 0.24 0.06 o 1 4 2 3.01 3.53 0.28 o 2 4 2 113.80 121.86 3.45 o 3 4 2 180.63 196.70 4.69 o 4 4 2 5.57 5.06 0.17 o 5 4 2 305.74 317.48 6.11 o 6 4 2 0.61 0.97 0.07 o 7 4 2 5.57 5.55 0.34 o -3 5 2 26.24 25.53 1.68 o -2 5 2 0.06 0.75 0.33 o -1 5 2 3.20 3.20 0.25 o 0 5 2 0.15 0.35 0.13 o 1 5 2 0.03 0.37 0.09 o 2 5 2 3.60 3.72 0.25 o 3 5 2 53.28 49.92 1.41 o 4 5 2 59.17 63.84 1.51 o 5 5 2 1.99 1.51 0.16 o 6 5 2 61.30 64.93 1.93 o 7 5 2 0.92 0.52 0.17 o -2 6 2 0.05 0.03 0.26 o -1 6 2 12.63 11.98 0.73 o 0 6 2 25.01 28.09 2.99 o 1 6 2 2.12 2.34 0.23 o 2 6 2 0.23 0.48 0.14 o 3 6 2 17.47 19.36 0.92 o 4 6 2 75.93 80.75 2.98 o 5 6 2 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