#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/67/2016719.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_2016719_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 15 _symmetry_space_group_name_Hall '-I 2ya' _symmetry_space_group_name_H-M 'I 1 2/a 1' _cell_angle_alpha 90.000 _cell_angle_beta 94.730 _cell_angle_gamma 90.000 _cell_length_a 15.2240 _cell_length_b 3.9694 _cell_length_c 15.4440 _exptl_crystal_F_000 572.00 _reflns_d_resolution_high 0.7687 _[local]_cod_data_source_file gg3165IIIsup4.hkl _[local]_cod_data_source_block III #BEGIN Tags that were not found in dictionaries: _shelx_title ' ' _shelx_refln_list_code 4 _shelx_F_calc_maximum 215.27 _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, -z' 'x+1/2, y+1/2, z+1/2' '-x+1, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y, z' '-x+1/2, -y+1/2, -z+1/2' '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 4 0 0 37459.46 38363.89 2945.25 o 6 0 0 35795.05 34195.22 2223.58 o 8 0 0 46339.25 46274.93 2431.66 o 10 0 0 4899.87 4506.06 228.54 o 12 0 0 20226.01 21807.97 1093.94 o 14 0 0 2754.60 3109.20 111.12 o 16 0 0 11023.31 12540.48 670.34 o 18 0 0 2762.22 3061.54 201.88 o 1 1 0 5475.30 5396.36 135.18 o 3 1 0 221.79 214.60 10.53 o 5 1 0 45.38 10.49 11.06 o 7 1 0 4258.94 3946.69 95.29 o 9 1 0 3180.24 3173.62 104.82 o 11 1 0 12.88 -5.01 13.37 o 13 1 0 512.01 585.87 32.39 o 15 1 0 848.58 971.52 53.28 o 17 1 0 328.36 251.02 43.03 o 19 1 0 60.26 43.01 73.70 o 0 2 0 8090.34 7739.87 246.67 o 2 2 0 1393.56 1254.10 42.84 o 4 2 0 1093.31 1071.44 32.98 o 6 2 0 549.68 449.81 19.51 o 8 2 0 5456.56 3309.66 1007.90 o 10 2 0 650.02 627.33 27.24 o 12 2 0 161.26 162.44 33.81 o 14 2 0 412.89 511.55 45.90 o 16 2 0 1581.42 1608.07 86.13 o 18 2 0 8.30 31.96 65.61 o 1 3 0 12859.26 11861.61 303.97 o 3 3 0 7699.04 7006.67 204.44 o 5 3 0 6554.74 6481.55 187.47 o 7 3 0 9162.89 9112.69 431.20 o 9 3 0 7284.54 7695.96 275.61 o 11 3 0 3740.44 3997.14 210.32 o 13 3 0 2262.90 2343.21 168.71 o 15 3 0 3866.77 4445.67 221.77 o 0 4 0 45.29 34.23 71.23 o 2 4 0 540.77 612.59 144.38 o 4 4 0 14.28 52.88 49.82 o 6 4 0 79.21 107.31 50.53 o 8 4 0 397.41 308.66 149.37 o 10 4 0 129.68 237.26 69.94 o 12 4 0 72.50 -53.64 101.30 o 1 5 0 660.50 890.38 125.86 o 3 5 0 9.00 89.09 100.84 o -18 1 1 143.03 123.05 77.09 o -16 1 1 481.67 492.38 57.35 o -14 1 1 834.76 801.35 57.20 o -12 1 1 239.73 348.40 31.83 o -10 1 1 1097.15 1062.70 31.53 o -8 1 1 2357.49 3195.61 113.89 o -6 1 1 17.35 46.58 12.00 o -4 1 1 4611.89 6248.67 480.93 o -2 1 1 3386.00 5401.36 329.01 o 0 1 1 48.33 126.88 15.41 o 2 1 1 2818.05 4104.11 362.06 o 4 1 1 3793.10 7575.25 277.38 o 6 1 1 151.03 213.00 14.17 o 8 1 1 1851.25 3159.69 181.12 o 10 1 1 239.39 396.87 55.91 o 12 1 1 13.63 88.31 35.32 o 14 1 1 236.40 484.08 72.68 o 16 1 1 142.70 254.21 44.97 o 18 1 1 30.65 42.40 56.27 o -17 2 1 91.85 70.62 84.83 o -15 2 1 639.91 694.00 73.20 o -13 2 1 682.98 670.91 60.79 o -11 2 1 723.08 693.19 41.91 o -9 2 1 401.42 406.16 100.12 o -7 2 1 2472.66 2223.10 111.51 o -5 2 1 119.41 494.36 60.43 o -3 2 1 3154.65 3699.57 114.74 o -1 2 1 375.09 1230.31 80.91 o 1 2 1 1298.81 1474.10 42.06 o 3 2 1 744.98 2575.21 187.87 o 5 2 1 954.90 943.87 28.29 o 7 2 1 37.96 457.20 366.02 o 9 2 1 783.17 868.29 42.80 o 11 2 1 25.34 92.68 40.12 o 13 2 1 153.74 297.13 68.20 o 15 2 1 32.91 195.61 63.47 o 17 2 1 18.61 24.23 145.51 o -16 3 1 11.43 103.54 172.68 o -14 3 1 65.17 93.64 60.81 o -12 3 1 0.08 -34.94 40.41 o -10 3 1 6.64 35.17 44.93 o -8 3 1 55.53 26.49 35.37 o -6 3 1 0.76 35.39 26.84 o -4 3 1 0.44 14.16 26.68 o -2 3 1 178.32 183.36 19.02 o 0 3 1 14.35 31.10 16.95 o 2 3 1 6.12 58.85 16.27 o 4 3 1 27.44 17.51 22.25 o 6 3 1 0.53 7.09 26.87 o 8 3 1 3.18 0.00 49.90 o 10 3 1 0.46 -21.94 44.93 o 12 3 1 2.67 70.30 54.13 o 14 3 1 25.08 -32.15 92.24 o -11 4 1 221.81 174.18 86.13 o -9 4 1 13.01 -72.08 76.50 o -7 4 1 298.17 362.94 98.08 o -5 4 1 86.58 176.95 45.10 o -3 4 1 95.36 101.42 47.71 o -1 4 1 183.16 256.78 45.25 o 1 4 1 235.19 248.60 28.01 o 3 4 1 0.04 25.77 43.69 o 5 4 1 355.89 318.68 75.09 o 7 4 1 55.38 99.00 128.47 o 9 4 1 11.72 7.03 59.15 o 11 4 1 74.57 178.66 101.07 o -4 5 1 334.01 538.03 146.82 o -2 5 1 33.27 -17.81 100.73 o 0 5 1 153.58 343.49 110.87 o 2 5 1 39.54 106.83 105.64 o 4 5 1 254.24 217.70 181.37 o -18 0 2 66.60 36.34 72.35 o -16 0 2 803.78 845.26 106.12 o -14 0 2 1161.43 1122.14 119.52 o -12 0 2 103.95 144.91 32.58 o -10 0 2 1711.28 1526.31 95.85 o -8 0 2 8459.36 8400.04 480.65 o -6 0 2 1123.65 864.32 43.55 o -4 0 2 2772.22 2554.05 140.10 o -2 0 2 16689.99 8238.88 4211.47 o 2 0 2 14477.94 10097.16 2912.81 o 4 0 2 5561.06 4667.03 541.98 o 6 0 2 3589.75 2947.12 121.55 o 8 0 2 10885.00 11448.31 409.02 o 10 0 2 4998.97 5027.73 202.98 o 12 0 2 377.72 425.72 49.18 o 14 0 2 4852.68 4943.24 263.52 o 16 0 2 2143.43 2397.70 116.95 o 18 0 2 607.07 623.40 112.80 o -19 1 2 408.42 506.26 82.43 o -17 1 2 770.82 764.10 65.26 o -15 1 2 2861.72 3033.13 124.10 o -13 1 2 129.42 140.91 35.29 o -11 1 2 3388.37 3377.78 82.83 o -9 1 2 1634.11 1491.90 34.20 o -7 1 2 8864.19 8438.84 171.26 o -5 1 2 766.24 649.56 28.97 o -3 1 2 5127.09 5176.59 142.64 o -1 1 2 1994.88 1769.45 685.89 o 1 1 2 23158.12 22419.33 686.33 o 3 1 2 497.54 605.93 53.24 o 5 1 2 5161.76 4986.19 127.80 o 7 1 2 2351.52 2297.63 69.20 o 9 1 2 3547.75 3622.28 85.32 o 11 1 2 19.40 43.31 20.91 o 13 1 2 1309.42 1389.40 63.45 o 15 1 2 211.98 137.58 39.46 o 17 1 2 842.26 788.33 64.34 o 19 1 2 12.28 53.76 73.61 o -18 2 2 692.49 974.67 241.50 o -16 2 2 610.14 602.26 59.76 o -14 2 2 1118.56 1134.11 78.82 o -12 2 2 609.02 733.36 42.00 o -10 2 2 1421.41 1376.52 52.01 o -8 2 2 2878.60 2814.33 84.91 o -6 2 2 3646.16 3663.79 265.22 o -4 2 2 360.94 386.87 33.48 o -2 2 2 4300.63 4376.74 272.51 o 0 2 2 5971.54 6645.18 359.46 o 2 2 2 2105.28 3003.88 253.03 o 4 2 2 591.02 532.54 37.93 o 6 2 2 3767.36 4053.36 178.00 o 8 2 2 1864.71 1915.00 91.25 o 10 2 2 869.67 886.73 46.38 o 12 2 2 409.37 456.91 34.99 o 14 2 2 698.91 657.48 53.54 o 16 2 2 432.11 428.36 60.23 o -13 3 2 410.60 475.12 80.75 o -11 3 2 103.50 108.48 45.56 o -9 3 2 944.79 992.05 60.03 o -7 3 2 1736.04 1936.99 98.88 o -5 3 2 669.07 855.68 107.71 o -3 3 2 586.80 794.95 72.42 o -1 3 2 3779.95 3504.16 376.78 o 1 3 2 1683.67 2113.31 377.10 o 3 3 2 1451.06 1563.89 82.97 o 5 3 2 1296.18 1474.04 86.61 o 7 3 2 2406.45 2635.06 114.60 o 9 3 2 1457.64 1627.03 117.63 o 11 3 2 1033.67 1000.85 80.01 o 13 3 2 609.84 585.26 122.41 o 15 3 2 1118.06 1048.49 203.86 o -12 4 2 167.02 249.21 106.76 o -10 4 2 672.28 656.05 101.87 o -8 4 2 355.49 345.31 76.83 o -6 4 2 830.62 967.07 83.15 o -4 4 2 216.24 171.75 51.49 o -2 4 2 431.17 578.72 54.02 o 0 4 2 988.86 1258.35 76.97 o 2 4 2 446.12 449.86 41.78 o 4 4 2 31.82 77.88 31.37 o 6 4 2 693.87 741.55 83.38 o 8 4 2 251.17 248.36 77.34 o 10 4 2 90.50 81.21 85.17 o 12 4 2 82.30 179.76 179.76 o -3 5 2 296.86 222.28 91.50 o -1 5 2 340.14 320.40 100.71 o 1 5 2 178.46 89.25 100.92 o 3 5 2 440.49 473.03 182.01 o -18 1 3 51.76 -28.41 47.37 o -16 1 3 245.79 223.15 35.45 o -14 1 3 6.31 0.00 24.24 o -12 1 3 1140.30 1017.39 39.43 o -10 1 3 61.28 58.54 15.01 o -8 1 3 1097.26 976.01 28.87 o -6 1 3 980.33 1023.71 23.34 o -4 1 3 2676.43 2730.70 61.83 o -2 1 3 64.09 57.41 19.92 o 0 1 3 11400.86 11729.18 367.99 o 2 1 3 58.53 44.39 12.59 o 4 1 3 2599.77 2730.66 71.02 o 6 1 3 2691.05 2580.11 65.51 o 8 1 3 1180.95 1074.65 36.20 o 10 1 3 229.88 250.06 22.77 o 12 1 3 2412.94 2375.07 80.81 o 14 1 3 122.92 155.15 32.67 o 16 1 3 486.07 485.45 50.46 o 18 1 3 539.04 611.04 66.79 o -17 2 3 158.01 85.70 48.43 o -15 2 3 438.70 338.38 43.81 o -13 2 3 13.50 23.34 24.86 o -11 2 3 954.02 939.92 36.75 o -9 2 3 639.84 568.27 29.50 o -7 2 3 256.23 269.65 22.32 o -5 2 3 2310.63 2249.73 96.95 o -3 2 3 1224.48 1140.67 51.36 o -1 2 3 631.50 518.63 48.46 o 1 2 3 3405.62 3325.69 98.04 o 3 2 3 1424.71 1327.02 55.34 o 5 2 3 680.77 660.81 31.53 o 7 2 3 2288.99 2151.27 61.27 o 9 2 3 690.46 630.32 31.57 o 11 2 3 781.56 704.42 42.14 o 13 2 3 755.05 662.79 39.19 o 15 2 3 418.61 390.83 57.29 o 17 2 3 359.27 416.91 89.07 o -14 3 3 61.54 96.42 57.45 o -12 3 3 23.75 45.21 40.93 o -10 3 3 15.55 11.68 40.48 o -8 3 3 5.79 -17.88 35.61 o -6 3 3 19.03 0.00 22.57 o -4 3 3 347.90 408.40 35.85 o -2 3 3 119.23 92.85 26.43 o 0 3 3 258.48 261.85 27.60 o 2 3 3 0.23 11.82 20.04 o 4 3 3 49.26 99.49 22.31 o 6 3 3 16.57 -4.35 26.10 o 8 3 3 100.84 102.95 24.73 o 10 3 3 18.07 11.75 40.53 o 12 3 3 163.57 120.61 51.19 o 14 3 3 0.11 45.09 66.08 o -11 4 3 8.88 -23.83 61.83 o -9 4 3 279.98 173.75 78.33 o -7 4 3 4.51 -46.05 46.05 o -5 4 3 204.88 183.48 52.01 o -3 4 3 122.95 172.93 51.76 o -1 4 3 186.92 175.25 44.66 o 1 4 3 11.08 23.63 40.92 o 3 4 3 580.93 579.17 41.00 o 5 4 3 4.77 43.47 44.22 o 7 4 3 347.44 354.72 65.42 o 9 4 3 81.91 123.59 74.99 o 11 4 3 128.43 35.69 100.48 o -4 5 3 189.57 276.17 187.83 o -2 5 3 52.05 57.14 119.45 o 0 5 3 366.82 358.15 86.19 o 2 5 3 124.47 175.53 83.93 o -18 0 4 37.82 144.70 108.69 o -16 0 4 4.34 72.03 59.93 o -14 0 4 51.73 83.48 41.34 o -12 0 4 551.49 511.89 55.79 o -10 0 4 553.07 524.54 29.93 o -8 0 4 58.33 70.08 17.56 o -6 0 4 1589.27 1541.07 63.86 o -4 0 4 6100.20 6747.52 378.22 o -2 0 4 779.68 737.14 38.19 o 0 0 4 683.92 576.43 18.50 o 2 0 4 162.86 151.83 16.66 o 4 0 4 7174.61 7597.00 500.83 o 6 0 4 6060.96 6511.27 261.36 o 8 0 4 94.58 71.93 20.75 o 10 0 4 93.20 88.54 20.28 o 12 0 4 17.82 -17.95 29.59 o 14 0 4 191.17 204.39 41.14 o 16 0 4 5.47 -35.69 50.70 o 18 0 4 308.64 422.14 86.10 o -19 1 4 836.41 789.85 126.08 o -17 1 4 1752.31 1862.68 115.25 o -15 1 4 1959.01 2166.23 103.14 o -13 1 4 2956.89 3061.26 112.66 o -11 1 4 1797.35 1735.92 45.46 o -9 1 4 7605.77 7277.96 157.15 o -7 1 4 11684.90 11042.86 255.44 o -5 1 4 3066.15 2640.18 70.49 o -3 1 4 5882.11 6076.52 152.92 o -1 1 4 28325.19 29698.05 513.81 o 1 1 4 7988.77 7948.49 175.94 o 3 1 4 5972.51 5785.37 120.19 o 5 1 4 6454.65 6065.93 169.34 o 7 1 4 8829.01 8655.54 209.49 o 9 1 4 4797.59 4485.89 141.48 o 11 1 4 2343.67 2381.80 70.26 o 13 1 4 1130.94 1162.34 46.69 o 15 1 4 3152.20 3205.88 117.94 o 17 1 4 782.12 801.04 73.69 o -18 2 4 621.20 412.57 172.04 o -16 2 4 1631.69 1896.23 137.31 o -14 2 4 1286.14 1219.43 62.77 o -12 2 4 708.46 670.27 38.12 o -10 2 4 3568.79 3742.79 120.03 o -8 2 4 4114.86 3965.08 121.03 o -6 2 4 3398.33 3421.43 114.23 o -4 2 4 3070.83 2780.70 98.10 o -2 2 4 5299.52 4902.70 152.29 o 0 2 4 7497.35 7249.11 192.59 o 2 2 4 5898.98 5401.14 155.67 o 4 2 4 1653.49 1538.23 57.75 o 6 2 4 4211.73 4143.82 111.03 o 8 2 4 5114.70 4640.25 151.16 o 10 2 4 1667.00 1545.70 49.74 o 12 2 4 753.76 693.12 40.35 o 14 2 4 1882.96 1880.13 83.90 o 16 2 4 1094.52 1098.36 67.23 o -15 3 4 3.81 -85.79 96.97 o -13 3 4 69.68 -51.91 86.18 o -11 3 4 35.23 23.28 40.41 o -9 3 4 431.62 428.33 71.39 o -7 3 4 172.43 187.70 35.85 o -5 3 4 96.03 89.57 35.89 o -3 3 4 78.62 47.56 26.21 o -1 3 4 175.16 151.75 21.16 o 1 3 4 97.34 100.13 15.70 o 3 3 4 7.63 22.77 24.12 o 5 3 4 267.83 223.17 24.74 o 7 3 4 765.08 752.26 42.01 o 9 3 4 4.40 -17.60 26.30 o 11 3 4 45.91 54.38 37.87 o 13 3 4 10.67 70.80 61.31 o 15 3 4 135.95 161.10 101.34 o -12 4 4 654.61 531.88 141.82 o -10 4 4 609.26 536.24 74.08 o -8 4 4 2291.40 2221.97 146.72 o -6 4 4 915.05 788.24 70.58 o -4 4 4 1020.36 1319.66 166.58 o -2 4 4 1785.35 1743.42 86.34 o 0 4 4 2321.27 2793.37 222.51 o 2 4 4 815.18 956.46 71.85 o 4 4 4 1665.03 1845.54 98.73 o 6 4 4 745.28 656.90 84.09 o 8 4 4 1631.29 1918.21 128.26 o 10 4 4 631.55 597.55 109.92 o -3 5 4 130.13 147.94 76.20 o -1 5 4 662.87 861.07 431.07 o 1 5 4 447.50 697.18 100.35 o -18 1 5 289.22 283.30 100.17 o -16 1 5 233.42 285.87 71.39 o -14 1 5 593.29 617.22 74.90 o -12 1 5 396.26 349.13 44.19 o -10 1 5 707.10 674.06 21.27 o -8 1 5 576.22 551.41 21.82 o -6 1 5 1039.48 1011.49 29.09 o -4 1 5 804.02 800.59 24.98 o -2 1 5 729.83 715.16 19.79 o 0 1 5 1277.04 1369.16 25.16 o 2 1 5 349.00 348.95 12.07 o 4 1 5 337.19 337.65 17.58 o 6 1 5 528.76 537.05 19.49 o 8 1 5 67.16 61.89 13.61 o 10 1 5 21.00 20.49 22.97 o 12 1 5 260.42 227.59 34.24 o 14 1 5 12.53 40.77 28.40 o 16 1 5 10.11 -3.82 63.90 o 18 1 5 41.58 72.89 52.96 o -17 2 5 110.53 293.26 107.16 o -15 2 5 846.01 822.74 96.41 o -13 2 5 37.85 55.84 28.66 o -11 2 5 1694.17 1578.92 69.97 o -9 2 5 65.94 79.01 21.12 o -7 2 5 360.98 343.08 19.17 o -5 2 5 210.19 154.07 24.65 o -3 2 5 2203.73 2350.73 66.71 o -1 2 5 736.83 836.22 31.92 o 1 2 5 3334.70 3466.49 91.87 o 3 2 5 136.34 110.23 19.19 o 5 2 5 358.95 317.56 20.62 o 7 2 5 32.22 9.63 15.44 o 9 2 5 168.39 179.02 23.71 o 11 2 5 187.67 165.68 32.12 o 13 2 5 473.07 440.28 40.51 o 15 2 5 142.16 193.12 54.36 o 17 2 5 6.01 44.21 71.87 o -14 3 5 26.00 -63.80 82.51 o -12 3 5 7.96 34.91 50.88 o -10 3 5 204.18 153.51 35.20 o -8 3 5 26.39 36.34 72.35 o -6 3 5 45.14 17.85 35.76 o -4 3 5 65.62 78.16 31.75 o -2 3 5 11.64 5.80 27.07 o 0 3 5 0.82 7.10 15.86 o 2 3 5 214.07 154.77 32.86 o 4 3 5 164.18 148.38 25.81 o 6 3 5 17.31 11.71 24.79 o 8 3 5 3.68 -11.66 32.74 o 10 3 5 15.44 8.82 45.62 o 12 3 5 6.14 21.22 41.79 o 14 3 5 1.61 -82.07 82.07 o -11 4 5 120.69 -53.60 125.41 o -9 4 5 262.36 180.11 76.24 o -7 4 5 40.37 50.72 60.25 o -5 4 5 341.63 289.44 78.38 o -3 4 5 123.45 70.88 41.67 o -1 4 5 103.41 44.53 45.64 o 1 4 5 147.19 201.87 51.33 o 3 4 5 284.53 347.61 41.70 o 5 4 5 0.63 80.44 63.81 o 7 4 5 193.77 140.52 60.81 o 9 4 5 78.10 265.63 135.06 o 0 5 5 77.36 174.94 140.21 o -18 0 6 819.38 755.37 144.06 o -16 0 6 1310.61 1327.11 144.38 o -14 0 6 690.08 800.27 250.02 o -12 0 6 687.22 637.73 45.47 o -10 0 6 1815.45 1623.76 72.46 o -8 0 6 3596.14 3395.41 172.48 o -6 0 6 2261.95 2140.45 77.41 o -4 0 6 111.87 61.80 17.72 o -2 0 6 4177.30 4694.46 133.30 o 0 0 6 5085.24 5143.29 119.04 o 2 0 6 516.94 485.67 42.19 o 4 0 6 350.86 361.71 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