#------------------------------------------------------------------------------ #$Date: 2009-05-03 21:56:13 +0300 (Sun, 03 May 2009) $ #$Revision: 691 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2016717.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_2016717_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 114.166 _cell_angle_gamma 90.000 _cell_length_a 9.5326 _cell_length_b 6.6602 _cell_length_c 10.0167 _exptl_crystal_F_000 322.00 _reflns_d_resolution_high 0.7687 _[local]_cod_data_source_file gg3165Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 04src0241' _shelx_refln_list_code 4 _shelx_F_calc_maximum 118.20 _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 7530.15 7517.86 122.57 o 4 0 0 443.49 453.08 7.72 o 6 0 0 649.73 605.17 12.54 o 8 0 0 1400.82 1375.94 32.49 o 10 0 0 440.17 476.72 20.01 o 1 1 0 828.89 777.83 8.77 o 2 1 0 157.32 158.79 1.83 o 3 1 0 200.57 216.74 2.70 o 4 1 0 130.10 120.72 2.02 o 5 1 0 1481.17 1510.66 14.29 o 6 1 0 435.57 443.59 5.13 o 7 1 0 2951.03 3084.81 35.80 o 8 1 0 34.34 34.03 1.76 o 9 1 0 631.55 653.99 15.85 o 10 1 0 3.30 10.10 2.48 o 11 1 0 1.21 4.69 3.42 o 1 2 0 56.68 41.32 0.75 o 2 2 0 1887.93 1780.08 18.25 o 3 2 0 652.26 707.89 7.17 o 4 2 0 5.37 2.68 0.59 o 5 2 0 52.11 64.54 1.03 o 6 2 0 1168.70 1173.94 12.61 o 7 2 0 59.53 56.13 1.55 o 8 2 0 1915.87 1952.96 39.01 o 9 2 0 98.74 100.21 3.94 o 10 2 0 3.06 1.49 2.28 o 1 3 0 4717.68 4627.60 66.80 o 2 3 0 210.94 245.01 3.70 o 3 3 0 792.40 824.72 8.27 o 4 3 0 128.59 137.38 1.77 o 5 3 0 94.55 101.44 2.42 o 6 3 0 12.58 14.50 0.94 o 7 3 0 2589.22 2635.71 40.96 o 8 3 0 63.07 61.02 2.65 o 9 3 0 988.97 990.24 26.06 o 10 3 0 15.16 12.23 2.45 o 0 4 0 6381.20 5983.76 237.20 o 1 4 0 578.53 581.95 8.44 o 2 4 0 1661.53 1619.34 23.57 o 3 4 0 115.33 116.89 1.71 o 4 4 0 260.02 266.33 3.58 o 5 4 0 139.77 145.48 2.56 o 6 4 0 127.88 123.89 2.81 o 7 4 0 27.11 25.95 1.69 o 8 4 0 1462.14 1503.48 39.98 o 9 4 0 0.01 -1.10 2.21 o 10 4 0 32.15 34.27 5.54 o 1 5 0 648.47 626.06 14.97 o 2 5 0 462.85 446.56 9.89 o 3 5 0 38.15 34.02 0.92 o 4 5 0 34.90 35.51 1.35 o 5 5 0 607.62 616.24 11.82 o 6 5 0 2.83 2.51 1.45 o 7 5 0 1995.23 2027.30 54.21 o 8 5 0 3.82 0.88 2.16 o 9 5 0 426.02 428.80 18.68 o 0 6 0 4903.08 4526.18 257.66 o 1 6 0 227.67 229.11 10.54 o 2 6 0 740.96 738.12 14.00 o 3 6 0 68.07 67.58 3.35 o 4 6 0 19.04 16.23 1.33 o 5 6 0 113.65 107.02 4.24 o 6 6 0 649.89 599.97 24.66 o 7 6 0 21.97 20.92 2.53 o 8 6 0 528.85 548.84 26.52 o 1 7 0 808.51 838.21 28.04 o 2 7 0 22.58 21.38 2.41 o 3 7 0 56.44 50.73 4.15 o 4 7 0 108.41 109.78 6.36 o 5 7 0 57.71 53.38 4.47 o 6 7 0 77.19 80.95 7.21 o 0 8 0 1470.36 1486.47 89.45 o 1 8 0 141.52 134.64 14.83 o 2 8 0 313.19 305.36 14.32 o 3 8 0 515.18 526.76 26.91 o 4 8 0 9.65 5.21 5.40 o -11 0 1 1018.43 1047.04 59.32 o -9 0 1 2648.47 2882.16 68.90 o -7 0 1 205.61 218.99 4.62 o -5 0 1 20.34 20.46 1.04 o -3 0 1 182.04 181.70 3.47 o 1 0 1 558.84 491.34 11.85 o 3 0 1 3.70 6.45 0.68 o 5 0 1 3863.51 3889.90 57.32 o 7 0 1 462.23 473.56 16.05 o 9 0 1 27.14 23.11 2.82 o -11 1 1 0.88 5.80 2.40 o -10 1 1 1202.52 1248.21 32.83 o -9 1 1 0.01 -0.91 1.34 o -8 1 1 252.66 242.67 4.55 o -7 1 1 96.35 92.72 2.75 o -6 1 1 11.21 12.63 0.99 o -5 1 1 714.14 731.01 6.81 o -4 1 1 4806.82 4797.50 42.65 o -3 1 1 4606.62 4555.81 41.28 o -1 1 1 0.19 0.41 0.18 o 0 1 1 6153.79 6013.26 114.22 o 1 1 1 94.68 97.62 1.29 o 2 1 1 1056.34 1081.01 13.16 o 3 1 1 879.93 889.56 10.20 o 4 1 1 1765.49 1649.01 19.32 o 5 1 1 34.33 41.24 0.99 o 6 1 1 4283.00 4303.17 44.94 o 7 1 1 181.62 174.88 3.89 o 8 1 1 104.56 98.21 3.30 o 9 1 1 0.08 -0.98 1.33 o 10 1 1 9.82 9.64 2.74 o -11 2 1 383.67 341.60 13.73 o -10 2 1 20.00 17.97 2.45 o -9 2 1 1603.09 1640.07 35.44 o -8 2 1 17.69 17.92 1.00 o -7 2 1 397.56 419.30 6.74 o -6 2 1 491.79 528.32 6.37 o -5 2 1 31.73 29.83 0.71 o -4 2 1 9.80 16.63 0.67 o -3 2 1 3719.36 3542.39 32.29 o -2 2 1 1680.59 1602.47 17.97 o -1 2 1 2755.09 2661.24 34.49 o 0 2 1 21.52 20.89 0.64 o 1 2 1 33.41 35.24 0.57 o 2 2 1 906.53 896.18 9.05 o 3 2 1 2337.04 2291.34 23.28 o 4 2 1 52.85 45.35 0.94 o 5 2 1 4770.80 4751.97 54.81 o 6 2 1 2.85 5.70 0.59 o 7 2 1 1294.93 1312.23 20.82 o 8 2 1 32.40 28.07 1.84 o 9 2 1 3.02 5.20 1.90 o 10 2 1 0.35 0.77 2.39 o -10 3 1 736.93 754.38 22.74 o -9 3 1 13.75 13.30 1.86 o -8 3 1 942.95 977.26 18.45 o -7 3 1 12.43 13.22 1.10 o -6 3 1 59.52 60.30 1.70 o -5 3 1 131.50 149.91 2.79 o -4 3 1 1321.09 1342.31 15.90 o -3 3 1 37.44 29.98 0.62 o -2 3 1 10463.91 10425.13 148.47 o -1 3 1 841.62 865.02 11.98 o 0 3 1 27.09 16.17 0.36 o 1 3 1 4.88 5.14 0.34 o 2 3 1 140.37 153.95 1.87 o 3 3 1 561.33 564.68 6.25 o 4 3 1 625.01 600.52 6.63 o 5 3 1 69.53 69.51 1.50 o 6 3 1 1383.30 1360.88 20.98 o 7 3 1 94.87 89.56 2.80 o 8 3 1 96.80 102.20 4.29 o 9 3 1 82.98 75.74 3.72 o 10 3 1 77.05 55.84 7.29 o -10 4 1 1.02 2.93 4.42 o -9 4 1 1682.99 1742.32 56.38 o -8 4 1 123.71 129.03 4.13 o -7 4 1 186.52 190.04 5.87 o -6 4 1 1.17 1.47 0.64 o -5 4 1 165.80 154.41 2.73 o -4 4 1 119.04 125.10 2.41 o -3 4 1 2119.84 2093.41 26.65 o -2 4 1 883.30 869.17 11.66 o -1 4 1 3504.26 3444.67 46.74 o 0 4 1 0.04 1.13 1.13 o 1 4 1 682.92 687.09 8.60 o 2 4 1 204.42 195.94 2.56 o 3 4 1 1305.83 1330.67 14.80 o 4 4 1 23.65 25.01 0.97 o 5 4 1 1678.51 1718.38 25.13 o 6 4 1 31.25 31.96 1.68 o 7 4 1 993.36 979.17 25.75 o 8 4 1 1.13 0.30 1.78 o 9 4 1 79.24 72.57 4.55 o -9 5 1 192.33 183.31 8.25 o -8 5 1 259.10 258.69 8.91 o -7 5 1 43.71 47.95 2.41 o -6 5 1 6.31 7.99 1.18 o -5 5 1 11.69 10.35 0.88 o -4 5 1 1318.77 1283.40 22.41 o -3 5 1 1.69 1.83 0.62 o -2 5 1 4440.56 4379.99 70.91 o -1 5 1 95.54 101.08 2.03 o 0 5 1 697.37 669.07 11.49 o 1 5 1 708.34 726.53 15.31 o 2 5 1 91.91 84.12 1.34 o 3 5 1 107.31 108.64 2.08 o 4 5 1 685.87 711.12 13.12 o 5 5 1 131.48 128.29 3.72 o 6 5 1 1500.80 1556.95 46.01 o 7 5 1 90.16 89.61 4.06 o 8 5 1 51.65 44.33 7.36 o -8 6 1 10.04 9.82 3.05 o -7 6 1 119.53 118.02 5.09 o -6 6 1 2.56 1.76 1.39 o -5 6 1 119.42 114.61 4.36 o -4 6 1 0.04 0.67 1.21 o -3 6 1 378.68 378.12 7.03 o -2 6 1 2.86 2.23 1.07 o -1 6 1 464.71 472.13 10.19 o 0 6 1 0.13 2.39 1.89 o 1 6 1 5.28 4.40 0.45 o 2 6 1 108.77 108.82 3.51 o 3 6 1 75.01 65.74 3.14 o 4 6 1 221.42 233.50 7.03 o 5 6 1 2303.80 2308.32 73.75 o 6 6 1 105.26 99.39 4.60 o 7 6 1 452.69 430.84 16.51 o -6 7 1 4.91 0.28 2.87 o -5 7 1 317.28 329.05 13.59 o -4 7 1 467.46 475.53 19.65 o -3 7 1 149.53 169.02 5.56 o -2 7 1 2141.40 2141.26 57.14 o -1 7 1 386.45 389.06 13.71 o 0 7 1 1310.23 1230.11 38.19 o 1 7 1 160.82 161.44 9.47 o 2 7 1 7.05 6.64 2.33 o 3 7 1 98.34 93.98 7.74 o 4 7 1 428.42 414.52 17.93 o 5 7 1 52.10 49.14 7.76 o 6 7 1 930.84 926.42 42.97 o -4 8 1 85.93 99.88 10.95 o -3 8 1 447.00 461.97 20.75 o -2 8 1 0.55 -0.20 3.62 o -1 8 1 826.38 823.73 27.33 o 0 8 1 48.74 43.96 3.87 o 1 8 1 52.34 48.06 6.07 o 2 8 1 22.32 13.21 5.18 o 3 8 1 33.05 38.57 8.31 o -10 0 2 644.24 673.40 25.40 o -8 0 2 162.99 160.07 5.13 o -6 0 2 1683.59 1750.90 26.52 o -4 0 2 9009.92 9818.45 138.81 o -2 0 2 1230.75 1153.84 20.32 o 0 0 2 2279.63 1996.14 34.42 o 2 0 2 2586.90 2592.24 38.93 o 4 0 2 4063.40 3932.02 56.35 o 6 0 2 185.65 184.43 5.14 o 8 0 2 7.77 4.39 2.01 o 10 0 2 1643.53 1697.82 93.34 o -11 1 2 1503.59 1584.87 50.64 o -10 1 2 0.24 1.97 1.73 o -9 1 2 141.18 151.45 3.96 o -8 1 2 159.72 164.22 3.47 o -7 1 2 22.84 22.76 1.00 o -6 1 2 882.04 846.02 8.67 o -5 1 2 2889.17 2715.76 24.96 o -4 1 2 143.40 129.66 1.59 o -3 1 2 2979.71 2918.76 30.85 o -2 1 2 94.51 89.67 1.25 o -1 1 2 209.06 202.54 2.69 o 0 1 2 12.23 7.94 0.57 o 1 1 2 1258.63 1216.07 13.42 o 2 1 2 33.40 36.00 0.75 o 3 1 2 3573.95 3369.05 35.31 o 4 1 2 760.85 777.31 8.83 o 5 1 2 1851.46 1851.75 21.49 o 6 1 2 0.01 0.46 0.71 o 7 1 2 2.57 3.07 0.96 o 8 1 2 14.42 14.14 1.70 o 9 1 2 135.89 132.49 5.81 o 10 1 2 0.09 -1.14 2.28 o -11 2 2 17.50 18.04 3.30 o -10 2 2 208.44 191.38 6.49 o -9 2 2 75.44 72.95 3.06 o -8 2 2 102.33 106.13 3.30 o -7 2 2 76.25 76.56 2.11 o -6 2 2 3172.43 3211.51 40.30 o -5 2 2 425.15 445.18 4.07 o -4 2 2 10493.42 10789.76 125.18 o -3 2 2 141.56 162.51 1.91 o -2 2 2 272.47 228.12 3.27 o -1 2 2 476.50 442.70 5.83 o 0 2 2 4965.57 5001.70 70.07 o 1 2 2 1382.37 1385.97 14.33 o 2 2 2 1900.53 1779.41 18.04 o 3 2 2 125.38 125.92 1.86 o 4 2 2 5966.89 5824.38 63.02 o 5 2 2 12.94 14.50 0.79 o 6 2 2 272.48 274.32 4.85 o 7 2 2 70.51 61.18 2.54 o 8 2 2 13.08 13.21 2.89 o 9 2 2 1.07 1.97 2.21 o 10 2 2 329.80 312.42 13.71 o -11 3 2 828.32 829.57 29.84 o -10 3 2 41.71 39.02 4.78 o -9 3 2 25.67 24.85 2.51 o -8 3 2 0.20 0.76 1.05 o -7 3 2 73.46 72.38 1.81 o -6 3 2 57.54 51.56 1.30 o -5 3 2 197.11 195.38 2.94 o -4 3 2 1.74 0.89 0.35 o -3 3 2 5412.64 5440.88 54.31 o -2 3 2 419.00 456.40 4.73 o -1 3 2 1663.00 1753.91 20.49 o 0 3 2 45.59 50.69 0.96 o 1 3 2 1328.85 1341.48 16.62 o 2 3 2 190.30 187.96 2.81 o 3 3 2 5588.88 5592.52 68.21 o 4 3 2 2.51 2.90 0.49 o 5 3 2 614.88 592.09 9.18 o 6 3 2 13.74 15.70 1.46 o 7 3 2 52.56 44.37 2.42 o 8 3 2 0.58 3.49 1.96 o 9 3 2 631.83 616.13 21.97 o -10 4 2 383.57 387.19 13.26 o -9 4 2 50.01 55.73 3.20 o -8 4 2 134.45 125.67 5.60 o -7 4 2 19.72 19.94 1.22 o -6 4 2 797.16 805.76 11.73 o -5 4 2 62.49 61.31 1.49 o -4 4 2 3547.65 3494.37 40.10 o -3 4 2 711.52 725.96 9.24 o -2 4 2 908.76 884.83 11.79 o -1 4 2 1.29 0.81 0.45 o 0 4 2 232.59 246.66 3.40 o 1 4 2 36.50 35.00 0.85 o 2 4 2 1662.67 1611.40 16.54 o 3 4 2 14.54 17.93 0.91 o 4 4 2 1795.61 1804.59 26.37 o 5 4 2 148.91 147.90 3.16 o 6 4 2 27.83 26.15 2.26 o 7 4 2 100.28 91.11 3.90 o 8 4 2 1.48 0.82 2.37 o 9 4 2 91.19 82.66 6.34 o -9 5 2 53.84 50.46 3.27 o -8 5 2 57.11 57.65 4.82 o -7 5 2 11.45 12.63 1.50 o -6 5 2 359.36 363.38 7.71 o -5 5 2 1360.39 1371.56 23.49 o -4 5 2 150.84 145.47 3.67 o -3 5 2 1370.51 1344.38 20.56 o -2 5 2 286.15 294.42 5.01 o -1 5 2 3.91 6.13 0.71 o 0 5 2 33.60 35.89 0.96 o 1 5 2 230.23 228.39 4.82 o 2 5 2 61.06 53.49 1.28 o 3 5 2 2679.33 2671.10 36.79 o 4 5 2 6.71 6.25 1.07 o 5 5 2 1343.45 1351.21 31.55 o 6 5 2 7.42 6.20 1.40 o 7 5 2 27.70 27.31 3.09 o 8 5 2 94.01 91.15 6.19 o -8 6 2 41.49 43.67 5.35 o -7 6 2 183.93 189.23 7.04 o -6 6 2 764.62 730.11 20.32 o -5 6 2 1.14 3.12 1.94 o -4 6 2 2997.05 2930.11 62.17 o -3 6 2 748.02 723.03 14.12 o -2 6 2 386.20 381.99 8.17 o -1 6 2 201.67 198.84 4.86 o 0 6 2 15.67 19.66 1.37 o 1 6 2 90.49 99.50 2.37 o 2 6 2 437.58 437.91 9.66 o 3 6 2 123.29 128.81 3.66 o 4 6 2 1470.19 1500.35 36.22 o 5 6 2 77.28 78.54 3.69 o 6 6 2 211.75 217.45 14.16 o 7 6 2 57.12 53.41 5.15 o -7 7 2 9.10 9.04 3.40 o -6 7 2 17.52 12.78 2.86 o -5 7 2 620.59 579.55 20.02 o -4 7 2 0.20 -1.82 1.82 o -3 7 2 492.60 479.42 15.57 o -2 7 2 166.54 171.43 7.16 o -1 7 2 111.45 109.38 11.31 o 0 7 2 17.25 18.85 3.31 o 1 7 2 336.90 375.63 20.01 o 2 7 2 225.75 225.27 11.14 o 3 7 2 735.98 752.44 43.56 o 4 7 2 30.25 26.59 7.80 o 5 7 2 382.98 394.82 24.08 o -4 8 2 907.69 917.03 52.18 o -3 8 2 7.27 5.96 4.69 o -2 8 2 120.72 117.05 8.97 o -1 8 2 66.25 63.09 5.35 o 0 8 2 2.78 3.90 3.64 o 1 8 2 283.17 266.12 24.04 o 2 8 2 417.93 416.15 23.51 o 3 8 2 11.63 10.26 6.65 o -11 0 3 270.52 279.36 13.08 o -9 0 3 65.15 61.93 5.38 o -7 0 3 1335.55 1322.76 23.29 o -5 0 3 5418.83 5519.23 74.44 o -3 0 3 53.56 53.10 1.61 o -1 0 3 2465.50 2284.51 52.50 o 1 0 3 13971.19 14248.03 223.26 o 3 0 3 1394.43 1272.98 17.40 o 5 0 3 34.78 35.02 2.07 o 7 0 3 86.42 79.28 4.63 o 9 0 3 535.13 539.04 25.19 o -12 1 3 207.85 178.47 8.83 o -11 1 3 15.78 20.25 2.98 o -10 1 3 20.56 20.63 2.16 o -9 1 3 16.49 17.68 1.98 o -8 1 3 690.46 681.97 11.88 o -7 1 3 88.95 76.52 1.59 o -6 1 3 4825.02 4946.45 47.31 o -5 1 3 121.42 136.04 1.77 o -4 1 3 361.46 341.75 5.16 o -3 1 3 2564.19 2509.86 30.94 o -2 1 3 1246.84 1288.83 15.55 o -1 1 3 14.60 18.73 0.59 o 0 1 3 5133.54 5230.85 63.54 o 1 1 3 61.53 61.62 1.17 o 2 1 3 5248.58 5138.67 50.09 o 3 1 3 146.27 153.92 2.22 o 4 1 3 67.24 61.02 1.39 o 5 1 3 2.26 1.96 0.88 o 6 1 3 19.64 21.24 1.28 o 7 1 3 442.02 452.41 10.06 o 8 1 3 1263.28 1318.51 30.03 o 9 1 3 12.38 9.49 2.62 o -11 2 3 11.28 9.94 2.92 o -10 2 3 5.55 4.07 2.21 o -9 2 3 200.63 205.59 5.14 o -8 2 3 29.53 30.35 1.43 o -7 2 3 1472.26 1425.93 18.24 o -6 2 3 245.82 262.64 3.33 o -5 2 3 4301.14 4387.31 42.56 o -4 2 3 77.77 87.83 1.34 o -3 2 3 1709.18 1797.43 20.96 o -2 2 3 1216.19 1226.59 14.26 o -1 2 3 214.71 200.10 2.55 o 0 2 3 67.87 76.49 1.45 o 1 2 3 2194.17 2082.77 23.06 o 2 2 3 45.92 47.73 1.34 o 3 2 3 2039.81 2010.16 20.80 o 4 2 3 369.43 376.72 4.70 o 5 2 3 112.75 122.97 2.42 o 6 2 3 4.73 5.53 1.01 o 7 2 3 605.78 628.30 17.03 o 8 2 3 14.35 13.14 2.65 o 9 2 3 945.34 1008.62 31.93 o -11 3 3 5.73 9.81 2.94 o -10 3 3 81.21 68.14 3.42 o -9 3 3 99.28 88.00 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