#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/67/2016718.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_2016718_Fobs loop_ _publ_author_name 'Sarangarajan, Thanjavur R.' 'Krishnamoorthy, Belli S.' 'Panchanatheswaran, Krishnaswamy' 'Low, John N.' 'Glidewell, Christopher' _publ_section_title ; Three-dimensional frameworks built from piperazine-2,5-dione and simple metal salts (M = Co, Ni, Cu and Ag) ; _journal_coeditor_code GG3165 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m286 _journal_page_last m291 _journal_volume 64 _journal_year 2008 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 114.629 _cell_angle_gamma 90.000 _cell_length_a 9.4844 _cell_length_b 6.6616 _cell_length_c 9.9975 _exptl_crystal_F_000 324.00 _reflns_d_resolution_high 0.7687 _[local]_cod_data_source_file gg3165IIsup3.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' 352' _shelx_refln_list_code 4 _shelx_F_calc_maximum 117.34 _shelx_F_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x+1/2, -y+1/2, z+1/2' '-x, -y, -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 8335.41 8560.29 210.21 o 4 0 0 332.18 344.91 6.08 o 6 0 0 614.88 551.00 9.59 o 8 0 0 1537.83 1469.64 25.45 o 10 0 0 590.38 593.61 15.76 o 1 1 0 1030.39 1023.88 9.14 o 2 1 0 167.09 172.77 1.90 o 3 1 0 134.23 157.07 2.24 o 4 1 0 138.10 124.34 1.72 o 5 1 0 1450.30 1410.99 15.77 o 6 1 0 393.31 385.58 4.88 o 7 1 0 2937.45 2923.74 31.68 o 8 1 0 29.14 32.12 1.40 o 9 1 0 844.75 852.90 14.47 o 10 1 0 2.81 1.24 1.41 o 11 1 0 6.03 7.95 1.71 o 0 2 0 6021.96 6271.00 57.81 o 1 2 0 69.70 52.91 0.59 o 2 2 0 2055.32 2031.33 15.30 o 3 2 0 659.03 730.85 6.77 o 4 2 0 2.90 0.52 0.37 o 5 2 0 53.33 64.97 1.84 o 6 2 0 1123.32 1088.17 11.89 o 7 2 0 72.60 69.93 1.90 o 8 2 0 2080.10 2139.39 29.60 o 9 2 0 87.27 89.21 2.64 o 10 2 0 27.55 23.79 2.29 o 1 3 0 5185.23 5293.73 44.43 o 2 3 0 275.45 312.49 2.75 o 3 3 0 962.95 990.24 9.96 o 4 3 0 101.97 109.77 1.58 o 5 3 0 94.19 95.22 1.85 o 6 3 0 15.15 18.11 0.92 o 7 3 0 2619.63 2553.25 35.28 o 8 3 0 49.74 47.71 1.72 o 9 3 0 1204.71 1213.49 26.02 o 10 3 0 17.48 14.96 2.29 o 0 4 0 6554.61 6435.16 83.76 o 1 4 0 508.64 505.79 3.82 o 2 4 0 1955.60 1953.50 17.72 o 3 4 0 133.88 130.61 1.95 o 4 4 0 216.06 219.80 3.12 o 5 4 0 99.35 103.65 2.23 o 6 4 0 112.62 113.06 2.61 o 7 4 0 33.62 35.16 1.46 o 8 4 0 1609.44 1641.72 30.47 o 9 4 0 0.38 2.86 2.40 o 1 5 0 762.56 752.28 7.12 o 2 5 0 392.20 391.38 4.38 o 3 5 0 72.47 69.65 1.74 o 4 5 0 35.76 39.01 1.78 o 5 5 0 523.53 533.09 8.67 o 6 5 0 1.82 1.77 1.62 o 7 5 0 2086.47 2069.72 44.25 o 8 5 0 0.71 0.63 2.25 o 9 5 0 596.27 556.73 20.77 o 0 6 0 5023.25 5083.24 81.20 o 1 6 0 243.99 243.01 3.61 o 2 6 0 881.92 864.15 13.04 o 3 6 0 69.71 76.07 2.52 o 4 6 0 30.70 33.10 1.50 o 5 6 0 91.45 75.70 2.77 o 6 6 0 636.43 638.79 13.94 o 7 6 0 21.58 17.40 2.10 o 8 6 0 641.35 617.64 22.55 o 1 7 0 985.69 995.09 15.82 o 2 7 0 26.11 22.80 1.36 o 3 7 0 43.94 40.50 1.69 o 4 7 0 118.04 112.08 3.63 o 5 7 0 50.33 44.38 3.70 o 6 7 0 63.66 65.99 5.11 o 0 8 0 1621.38 1609.17 56.44 o 1 8 0 129.25 124.64 5.26 o 2 8 0 319.00 299.92 9.96 o 3 8 0 501.25 548.72 22.65 o 4 8 0 11.89 2.30 4.55 o -11 0 1 1179.75 1240.19 33.39 o -9 0 1 2555.71 2624.91 51.89 o -7 0 1 174.80 180.58 5.55 o -5 0 1 6.06 7.25 1.94 o -3 0 1 117.29 117.43 2.49 o 1 0 1 759.22 735.51 9.26 o 3 0 1 4.17 4.73 0.59 o 5 0 1 3935.24 3834.65 47.73 o 7 0 1 674.04 685.14 12.00 o 9 0 1 11.91 9.49 1.95 o -11 1 1 0.05 4.14 1.46 o -10 1 1 1336.98 1377.85 23.01 o -9 1 1 0.02 0.29 0.91 o -8 1 1 238.01 228.13 4.70 o -7 1 1 75.98 80.76 1.72 o -6 1 1 30.37 30.44 0.94 o -5 1 1 750.00 748.92 8.30 o -4 1 1 5229.64 5234.39 56.41 o -3 1 1 4426.53 4500.09 61.38 o -1 1 1 0.18 0.75 0.62 o 0 1 1 6822.41 6471.67 158.14 o 1 1 1 95.60 103.16 0.93 o 2 1 1 1000.51 1073.02 8.40 o 3 1 1 873.32 907.11 9.66 o 4 1 1 1639.89 1571.78 16.26 o 5 1 1 27.47 36.20 1.01 o 6 1 1 4613.74 4447.99 45.61 o 7 1 1 178.40 178.44 3.17 o 8 1 1 212.19 212.69 5.40 o 9 1 1 0.04 1.44 1.37 o 10 1 1 10.22 11.80 1.88 o -11 2 1 528.49 511.08 13.01 o -10 2 1 17.03 15.62 2.02 o -9 2 1 1629.18 1614.16 25.35 o -8 2 1 16.78 21.06 1.11 o -7 2 1 380.31 388.42 5.36 o -6 2 1 503.06 528.07 6.39 o -5 2 1 79.52 70.61 1.45 o -4 2 1 12.19 19.19 0.42 o -3 2 1 3963.69 3878.49 49.48 o -2 2 1 1639.60 1606.50 21.73 o -1 2 1 3128.51 3167.08 23.89 o 0 2 1 8.63 8.25 0.22 o 1 2 1 94.71 100.39 1.12 o 2 2 1 858.24 872.04 6.93 o 3 2 1 2162.03 2163.28 19.49 o 4 2 1 68.85 58.77 1.18 o 5 2 1 4847.43 4724.00 48.40 o 6 2 1 5.94 8.49 1.20 o 7 2 1 1654.41 1667.84 20.99 o 8 2 1 35.16 34.34 1.72 o 9 2 1 13.70 11.84 1.60 o 10 2 1 2.32 3.24 1.58 o -10 3 1 797.59 823.31 19.82 o -9 3 1 14.91 13.33 1.74 o -8 3 1 874.60 881.77 14.13 o -7 3 1 11.26 13.05 1.17 o -6 3 1 44.85 43.95 1.12 o -5 3 1 124.89 140.68 1.94 o -4 3 1 1519.17 1516.28 15.56 o -3 3 1 41.17 33.65 0.96 o -1 3 1 931.02 991.28 7.85 o 0 3 1 74.78 56.93 1.21 o 1 3 1 10.06 12.34 0.42 o 2 3 1 99.60 115.67 1.75 o 3 3 1 504.72 524.07 5.44 o 4 3 1 585.44 546.11 5.36 o 5 3 1 80.97 86.14 2.64 o 6 3 1 1588.88 1552.41 32.47 o 7 3 1 62.17 58.48 1.94 o 8 3 1 179.77 194.96 4.45 o 9 3 1 97.51 90.60 2.89 o 10 3 1 90.16 73.74 4.77 o -10 4 1 3.32 5.19 2.80 o -9 4 1 1693.16 1746.69 36.81 o -8 4 1 112.84 111.05 3.54 o -7 4 1 187.81 178.43 8.46 o -6 4 1 1.61 1.92 0.55 o -5 4 1 122.28 120.04 2.39 o -4 4 1 122.05 122.08 1.72 o -3 4 1 2478.41 2450.78 20.05 o -2 4 1 873.34 860.74 6.94 o -1 4 1 3793.54 3847.04 33.53 o 0 4 1 1.95 5.02 0.33 o 1 4 1 773.88 793.44 6.82 o 2 4 1 189.32 182.91 2.10 o 3 4 1 1303.40 1321.03 13.66 o 4 4 1 10.59 9.86 0.72 o 5 4 1 1703.35 1692.05 20.71 o 6 4 1 20.50 23.60 1.92 o 7 4 1 1297.55 1287.41 19.98 o 8 4 1 1.73 1.89 2.19 o 9 4 1 108.34 100.34 5.01 o -9 5 1 198.52 191.51 8.21 o -8 5 1 284.01 282.85 7.49 o -7 5 1 25.82 27.54 1.94 o -6 5 1 8.71 9.99 1.01 o -5 5 1 13.94 14.67 0.88 o -4 5 1 1422.37 1410.34 15.06 o -3 5 1 0.25 0.25 0.46 o -2 5 1 4797.71 4826.25 50.34 o -1 5 1 89.62 91.60 1.32 o 0 5 1 783.30 771.79 8.73 o 1 5 1 744.41 756.91 7.40 o 2 5 1 55.21 51.43 1.02 o 3 5 1 83.88 80.48 1.75 o 4 5 1 663.15 667.65 9.16 o 5 5 1 136.41 143.11 3.57 o 6 5 1 1616.63 1698.20 34.46 o 7 5 1 74.24 78.63 4.57 o 8 5 1 123.54 122.65 5.34 o -8 6 1 11.19 16.13 5.38 o -7 6 1 105.34 103.80 4.96 o -6 6 1 1.76 2.65 1.43 o -5 6 1 136.36 137.46 6.47 o -4 6 1 5.28 4.16 0.75 o -3 6 1 513.26 518.91 7.66 o -2 6 1 6.00 5.19 0.90 o -1 6 1 574.43 587.06 7.10 o 0 6 1 3.14 1.78 0.68 o 1 6 1 3.83 3.78 0.84 o 2 6 1 88.05 83.64 1.86 o 3 6 1 71.93 68.36 1.92 o 4 6 1 246.34 243.89 5.15 o 5 6 1 2322.51 2341.73 46.78 o 6 6 1 79.51 67.29 4.59 o 7 6 1 602.02 565.74 18.95 o -6 7 1 8.87 10.12 4.02 o -5 7 1 316.18 339.58 11.20 o -4 7 1 529.53 513.37 12.11 o -3 7 1 123.65 137.72 3.51 o -2 7 1 2245.50 2255.21 38.08 o -1 7 1 324.89 323.89 5.98 o 0 7 1 1458.24 1502.48 25.91 o 1 7 1 186.69 180.53 4.12 o 2 7 1 10.83 9.21 1.14 o 3 7 1 78.05 67.43 2.63 o 4 7 1 447.16 441.57 9.78 o 5 7 1 65.63 54.30 3.24 o 6 7 1 1075.81 987.00 38.33 o -4 8 1 71.06 63.51 8.05 o -3 8 1 518.47 542.38 19.44 o -2 8 1 0.32 0.49 1.53 o -1 8 1 986.10 1042.26 23.24 o 0 8 1 37.80 38.59 4.01 o 1 8 1 68.91 63.22 3.21 o 2 8 1 13.24 13.47 2.24 o 3 8 1 17.17 21.69 2.30 o -10 0 2 603.36 602.38 12.12 o -8 0 2 133.42 134.60 4.08 o -6 0 2 1961.87 1955.96 37.29 o -4 0 2 9348.84 9797.93 180.73 o -2 0 2 1590.51 1550.34 19.86 o 0 0 2 2381.20 2159.31 23.41 o 2 0 2 2321.77 2344.59 48.20 o 4 0 2 4562.60 4393.97 53.77 o 6 0 2 350.80 357.98 6.96 o 8 0 2 14.60 16.55 3.24 o 10 0 2 1466.18 1523.76 44.50 o -11 1 2 1481.67 1538.06 33.47 o -10 1 2 0.77 2.14 1.10 o -9 1 2 129.60 137.28 3.71 o -8 1 2 157.40 153.04 3.21 o -7 1 2 8.42 9.69 0.74 o -6 1 2 830.47 805.05 12.17 o -5 1 2 3169.37 2941.64 32.25 o -4 1 2 160.13 139.94 1.87 o -3 1 2 3214.50 3230.11 31.80 o -2 1 2 95.49 85.52 0.90 o -1 1 2 356.74 353.77 3.43 o 0 1 2 12.15 8.76 0.27 o 1 1 2 1177.27 1150.19 9.61 o 2 1 2 47.82 48.49 0.76 o 3 1 2 3551.90 3389.88 35.21 o 4 1 2 736.94 745.92 7.18 o 5 1 2 2409.22 2409.36 23.86 o 6 1 2 0.02 -0.81 0.91 o 7 1 2 3.77 4.71 1.15 o 8 1 2 6.35 8.64 1.12 o 9 1 2 82.05 79.56 3.24 o 10 1 2 0.12 1.18 1.82 o -11 2 2 15.50 12.47 2.52 o -10 2 2 217.29 215.63 5.20 o -9 2 2 91.65 92.20 2.47 o -8 2 2 128.43 129.33 2.72 o -7 2 2 67.41 71.45 1.69 o -6 2 2 3384.37 3385.03 34.03 o -5 2 2 384.71 400.97 6.15 o -4 2 2 10730.09 10826.05 102.35 o -3 2 2 130.97 150.42 1.64 o -2 2 2 325.83 277.74 2.50 o -1 2 2 480.93 460.52 3.67 o 0 2 2 4602.91 4771.22 39.44 o 1 2 2 1402.49 1458.98 11.13 o 2 2 2 1727.56 1673.30 13.96 o 3 2 2 131.52 129.24 1.62 o 4 2 2 6355.29 6070.42 57.05 o 5 2 2 5.29 6.68 0.84 o 6 2 2 491.53 477.95 5.84 o 7 2 2 70.05 72.36 1.98 o 8 2 2 16.04 13.50 1.34 o 9 2 2 1.71 0.60 1.47 o -11 3 2 816.70 788.75 24.98 o -10 3 2 36.07 35.79 2.50 o -9 3 2 22.00 22.19 1.96 o -8 3 2 0.45 -1.04 1.23 o -7 3 2 43.17 41.23 1.63 o -6 3 2 38.29 36.09 2.48 o -5 3 2 305.53 309.92 9.86 o -4 3 2 0.12 -0.73 0.75 o -3 3 2 5934.08 6061.36 69.93 o -2 3 2 380.77 424.56 4.08 o -1 3 2 1844.79 1942.12 15.35 o 0 3 2 61.71 67.60 0.89 o 1 3 2 1298.70 1344.58 13.52 o 2 3 2 184.02 183.57 2.91 o 3 3 2 5639.57 5549.26 55.81 o 4 3 2 2.22 6.84 0.83 o 5 3 2 901.49 880.55 9.68 o 6 3 2 8.45 9.62 0.99 o 7 3 2 86.07 80.00 2.50 o 8 3 2 2.03 3.86 1.33 o 9 3 2 474.02 481.10 13.57 o -10 4 2 337.65 315.80 10.57 o -9 4 2 35.99 46.03 2.69 o -8 4 2 148.52 144.51 3.60 o -7 4 2 15.97 12.97 1.22 o -6 4 2 866.40 864.27 10.83 o -5 4 2 75.62 72.50 1.39 o -4 4 2 3727.47 3669.08 36.45 o -3 4 2 669.81 688.36 5.81 o -2 4 2 1162.72 1133.08 10.62 o -1 4 2 0.03 1.07 0.31 o 0 4 2 203.23 215.55 2.64 o 1 4 2 36.02 32.17 0.96 o 2 4 2 1664.63 1618.76 17.15 o 3 4 2 19.64 21.11 0.76 o 4 4 2 2032.03 2000.44 25.13 o 5 4 2 144.74 136.25 2.90 o 6 4 2 3.98 3.88 0.96 o 7 4 2 114.99 114.66 3.68 o 8 4 2 2.08 3.88 1.75 o -9 5 2 58.52 54.10 3.23 o -8 5 2 48.26 43.66 3.11 o -7 5 2 34.85 33.12 1.75 o -6 5 2 336.65 341.46 5.74 o -5 5 2 1456.55 1481.80 18.37 o -4 5 2 156.02 154.10 2.64 o -3 5 2 1577.12 1596.37 17.76 o -2 5 2 331.93 344.27 4.34 o -1 5 2 8.25 11.04 0.49 o 0 5 2 23.38 26.90 0.96 o 1 5 2 188.04 187.51 2.95 o 2 5 2 65.55 61.25 1.55 o 3 5 2 2877.05 2864.84 37.72 o 4 5 2 18.90 14.33 2.70 o 5 5 2 1620.78 1634.72 25.75 o 6 5 2 6.94 10.30 1.64 o 7 5 2 50.78 50.10 4.68 o 8 5 2 72.26 71.14 4.19 o -8 6 2 32.23 35.41 3.34 o -7 6 2 189.96 192.41 5.45 o -6 6 2 812.61 783.41 17.87 o -5 6 2 0.03 0.77 1.24 o -4 6 2 3156.13 3162.36 43.10 o -3 6 2 742.49 728.03 11.15 o -2 6 2 518.01 515.82 8.12 o -1 6 2 175.06 175.57 2.87 o 0 6 2 19.90 20.93 1.06 o 1 6 2 52.50 57.91 1.87 o 2 6 2 437.04 433.84 7.65 o 3 6 2 140.99 149.77 3.61 o 4 6 2 1675.13 1728.43 29.77 o 5 6 2 50.00 46.89 2.42 o 6 6 2 298.12 306.23 14.12 o 7 6 2 76.49 66.49 4.45 o -7 7 2 6.51 8.75 3.05 o -6 7 2 16.63 21.52 3.24 o -5 7 2 757.95 755.15 17.45 o -4 7 2 1.62 3.55 1.77 o -3 7 2 582.94 582.35 12.14 o -2 7 2 130.75 134.05 3.45 o -1 7 2 135.66 128.89 2.95 o 0 7 2 13.14 11.30 1.25 o 1 7 2 321.28 325.08 7.40 o 2 7 2 185.56 178.77 4.00 o 3 7 2 799.53 809.14 17.09 o 4 7 2 11.30 11.88 2.00 o 5 7 2 545.46 508.29 15.88 o -4 8 2 993.37 991.70 27.48 o -3 8 2 5.95 2.62 2.34 o -2 8 2 137.67 141.58 5.17 o -1 8 2 60.31 59.71 2.95 o 0 8 2 8.21 6.77 1.83 o 1 8 2 250.17 238.88 7.46 o 2 8 2 383.31 375.27 11.48 o 3 8 2 19.06 18.92 5.25 o -11 0 3 252.61 272.74 8.15 o -9 0 3 82.39 76.58 3.53 o -7 0 3 1469.78 1403.43 30.61 o -5 0 3 5796.48 5712.61 71.25 o -3 0 3 18.71 17.19 0.47 o -1 0 3 2414.34 2390.39 35.84 o 1 0 3 13768.59 14262.70 376.11 o 3 0 3 2010.08 1892.04 32.76 o 5 0 3 96.56 95.48 2.32 o 7 0 3 35.07 30.56 2.96 o 9 0 3 572.70 591.86 15.97 o -12 1 3 195.40 184.67 9.53 o -11 1 3 15.08 20.06 2.09 o -10 1 3 32.80 32.99 1.96 o -9 1 3 17.98 19.71 1.17 o -8 1 3 782.81 823.15 17.02 o -7 1 3 80.78 72.97 1.81 o -6 1 3 5065.15 5081.69 65.34 o -5 1 3 162.16 165.80 2.03 o -4 1 3 480.19 452.30 4.45 o -3 1 3 2478.29 2562.44 24.65 o -2 1 3 1153.59 1240.79 9.80 o -1 1 3 13.13 17.44 0.37 o 0 1 3 4910.25 5061.17 41.96 o 1 1 3 67.17 70.54 0.91 o 2 1 3 5680.09 5492.73 61.87 o 3 1 3 151.96 153.30 1.95 o 4 1 3 210.91 196.07 2.54 o 5 1 3 2.43 0.85 0.83 o 6 1 3 13.95 16.64 1.35 o 7 1 3 418.38 421.71 5.76 o 8 1 3 1082.10 1107.26 16.05 o 9 1 3 15.21 12.41 1.95 o -11 2 3 11.02 12.14 1.92 o -10 2 3 6.29 8.25 1.92 o -9 2 3 132.92 131.85 4.09 o -8 2 3 22.56 18.15 1.10 o -7 2 3 1631.25 1579.02 15.14 o -6 2 3 255.73 257.47 3.35 o -5 2 3 4680.55 4660.31 43.87 o -4 2 3 65.65 72.71 1.08 o -3 2 3 1855.96 1923.13 17.74 o -2 2 3 1308.42 1384.31 14.71 o -1 2 3 170.82 158.66 1.52 o 0 2 3 69.72 78.31 1.14 o 1 2 3 2291.77 2131.94 19.35 o 2 2 3 56.10 57.03 0.98 o 3 2 3 2544.34 2534.35 21.90 o 4 2 3 368.46 366.45 7.16 o 5 2 3 169.88 178.30 2.99 o 6 2 3 6.43 6.88 1.16 o 7 2 3 452.92 466.32 7.38 o 8 2 3 16.45 18.72 1.62 o 9 2 3 977.54 1023.30 19.50 o -11 3 3 2.87 5.64 2.35 o -10 3 3 87.00 73.35 2.99 o -9 3 3 100.74 85.42 2.36 o -8 3 3 2521.60 2505.80 33.28 o -7 3 3 14.63 14.79 1.00 o -6 3 3 3398.10 3344.13 33.40 o -5 3 3 127.99 123.33 1.93 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