#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/49/2014901.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_2014901_Fobs loop_ _publ_author_name 'L\'opez Garz\'on, Rafael' 'L\'opez Le\'on, M. Dolores' 'Low, John N.' 'Glidewell, Christopher' _publ_section_title ; catena-Poly[[[N-(4-amino-1,6-dihydro-1-methyl-5-nitroso-6-oxopyrimidin-2-yl)-(S)-glutamato]hexaaquabarium]-\m-N-(4-amino-1,6-dihydro-1-methyl-5-nitroso-6-oxopyrimidin-2-yl)-(S)-glutamato]: coordination polymer chains linked into a three-dimensional framework by N---H···O and O---H···O hydrogen bonds ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m224 _journal_page_last m227 _journal_volume 61 _journal_year 2005 _space_group_IT_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _cell_angle_alpha 90.000 _cell_angle_beta 94.668 _cell_angle_gamma 90.000 _cell_length_a 7.5404 _cell_length_b 6.5754 _cell_length_c 31.4285 _exptl_crystal_F_000 1028.00 _reflns_d_resolution_high 0.7698 _[local]_cod_data_source_file sk1826Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 053' _shelx_refln_list_code 4 _shelx_f_calc_maximum 263.03 _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' 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 -8 0 232.86 275.92 207.10 o 2 -7 0 866.99 895.31 114.53 o 3 -7 0 1630.92 1966.26 164.65 o 4 -7 0 1465.79 1688.69 262.22 o 5 -7 0 546.48 551.85 207.10 o 0 -6 0 741.39 617.48 68.82 o 1 -6 0 1914.78 1889.99 115.00 o 2 -6 0 774.33 896.47 96.87 o 3 -6 0 25.88 0.00 61.15 o 4 -6 0 102.17 68.39 61.15 o 5 -6 0 1245.04 1103.69 207.10 o 6 -6 0 3228.82 3165.78 412.93 o 1 -5 0 168.13 137.32 48.44 o 2 -5 0 2495.32 2414.48 207.10 o 3 -5 0 2772.76 3033.64 142.33 o 4 -5 0 2645.38 3081.95 119.19 o 5 -5 0 1667.61 1866.29 150.16 o 6 -5 0 450.85 538.91 61.76 o 7 -5 0 535.80 559.15 309.06 o 0 -4 0 3334.84 2948.40 599.76 o 1 -4 0 3793.88 3993.26 77.58 o 2 -4 0 4207.86 4243.52 108.71 o 3 -4 0 430.79 370.91 34.48 o 4 -4 0 753.99 763.91 55.84 o 5 -4 0 1058.42 1104.58 79.22 o 6 -4 0 4181.48 4493.70 181.47 o 7 -4 0 1856.90 2119.69 140.67 o 8 -4 0 1353.21 1511.25 163.72 o 1 -3 0 1414.42 1478.26 32.95 o 2 -3 0 1518.41 1606.63 51.68 o 3 -3 0 5647.96 5891.59 168.59 o 4 -3 0 5159.54 5442.30 193.98 o 5 -3 0 3506.57 3656.34 145.32 o 6 -3 0 2425.49 2330.24 145.09 o 7 -3 0 324.00 458.75 103.87 o 8 -3 0 637.59 691.75 99.29 o 9 -3 0 1102.91 1109.98 134.90 o 0 -2 0 64840.36 55294.66 12203.29 o 1 -2 0 13405.24 14129.84 1288.85 o 2 -2 0 6690.73 7055.01 143.73 o 3 -2 0 35.20 -34.25 48.44 o 4 -2 0 552.21 650.47 48.44 o 5 -2 0 991.20 975.20 133.82 o 6 -2 0 5078.70 5317.84 217.89 o 7 -2 0 1440.33 1508.96 145.31 o 8 -2 0 783.60 836.73 113.89 o 9 -2 0 399.98 339.32 143.96 o 1 -1 0 18084.00 19032.03 394.98 o 2 -1 0 9496.48 9043.33 164.51 o 3 -1 0 4531.23 4619.20 117.64 o 4 -1 0 3346.02 3101.26 80.96 o 5 -1 0 4361.71 4320.42 141.95 o 6 -1 0 718.07 758.30 96.87 o 7 -1 0 281.23 392.90 56.83 o 8 -1 0 824.54 817.57 136.37 o 9 -1 0 408.39 417.89 97.32 o 3 0 0 2671.81 2728.10 80.02 o 4 0 0 648.55 623.93 34.48 o 5 0 0 1197.79 1073.63 52.73 o 6 0 0 914.60 857.46 79.57 o 7 0 0 1382.64 1578.64 145.52 o 8 0 0 2168.80 1926.84 165.44 o 9 0 0 362.01 275.51 114.81 o 1 1 0 18499.49 18574.76 300.96 o 2 1 0 9710.10 9553.09 257.35 o 3 1 0 4692.14 4807.86 125.38 o 4 1 0 3396.15 3156.33 81.90 o 5 1 0 4227.75 4005.54 117.37 o 6 1 0 551.69 519.49 118.32 o 7 1 0 281.59 342.46 96.85 o 8 1 0 780.85 857.89 114.69 o 9 1 0 434.63 411.07 145.29 o 0 2 0 69186.50 69743.10 1162.78 o 1 2 0 13531.38 14196.50 416.98 o 2 2 0 6026.31 6044.80 137.24 o 3 2 0 50.26 69.21 39.95 o 4 2 0 615.13 633.83 80.30 o 5 2 0 1080.01 1138.83 108.01 o 6 2 0 4435.12 4376.12 159.52 o 7 2 0 1289.90 1169.54 88.61 o 8 2 0 806.74 622.31 113.25 o 9 2 0 438.48 296.78 132.86 o 1 3 0 1673.67 1846.51 51.57 o 2 3 0 1523.44 1412.79 46.20 o 3 3 0 5351.13 5526.80 162.05 o 4 3 0 5126.38 5142.16 193.98 o 5 3 0 3326.59 3330.33 193.76 o 6 3 0 2330.73 2466.26 145.32 o 7 3 0 325.63 137.32 97.32 o 8 3 0 722.46 271.46 203.92 o 9 3 0 1042.58 700.48 163.55 o 0 4 0 4302.48 4026.69 209.01 o 1 4 0 3597.76 3636.40 144.19 o 2 4 0 4008.67 4105.99 105.34 o 3 4 0 387.94 290.38 68.18 o 4 4 0 754.61 801.35 101.00 o 5 4 0 1052.81 1033.67 97.10 o 6 4 0 3912.22 4194.48 214.35 o 7 4 0 1812.32 1822.90 145.54 o 8 4 0 1269.17 1164.23 205.83 o 1 5 0 223.05 211.24 39.37 o 2 5 0 2607.71 2541.76 112.99 o 3 5 0 2702.38 2792.04 144.64 o 4 5 0 2518.95 2461.61 144.87 o 5 5 0 1800.33 1510.25 205.83 o 6 5 0 532.71 616.21 137.01 o 7 5 0 535.26 274.65 97.10 o 0 6 0 452.34 409.74 136.37 o 1 6 0 2165.36 2292.30 144.87 o 2 6 0 696.20 644.69 137.32 o 3 6 0 27.89 136.37 68.18 o 4 6 0 89.96 136.37 68.18 o 5 6 0 1229.43 1226.68 204.55 o 1 7 0 419.34 274.01 137.01 o 2 7 0 759.88 888.94 205.19 o 4 7 0 1545.48 1635.78 272.74 o 5 7 0 578.19 238.17 144.41 o 1 8 0 416.55 301.51 114.05 o 2 8 0 262.09 102.36 96.65 o 3 8 0 46.41 68.18 136.37 o -2 -8 1 393.02 275.92 137.64 o 2 -8 1 647.29 414.20 207.10 o -5 -7 1 403.21 386.81 121.79 o -4 -7 1 85.11 -27.25 113.52 o -3 -7 1 151.76 171.65 97.10 o -2 -7 1 729.07 695.35 97.33 o -1 -7 1 2385.46 2757.31 275.92 o 2 -7 1 1205.23 1240.06 206.46 o 3 -7 1 281.91 0.00 207.10 o 4 -7 1 120.66 138.28 138.28 o -6 -6 1 241.47 68.82 206.46 o -5 -6 1 1872.26 1825.61 145.53 o -4 -6 1 1571.72 1244.52 207.74 o -3 -6 1 2683.92 3056.96 193.96 o -2 -6 1 2009.78 2211.18 164.32 o -1 -6 1 575.72 600.32 51.51 o 0 -6 1 1597.46 1417.61 103.55 o 1 -6 1 278.93 275.92 68.82 o 2 -6 1 1305.71 1372.22 114.16 o 3 -6 1 2232.51 2343.80 163.99 o 4 -6 1 1629.12 1601.25 296.95 o 5 -6 1 821.08 821.95 175.88 o 6 -6 1 702.84 549.93 206.46 o -7 -5 1 1051.94 1112.85 164.71 o -6 -5 1 1429.00 1555.01 132.14 o -5 -5 1 575.37 666.97 83.86 o -4 -5 1 184.55 164.10 45.53 o -3 -5 1 575.27 600.86 45.53 o -2 -5 1 2353.61 2498.68 80.34 o -1 -5 1 4670.87 4929.25 136.56 o 0 -5 1 3005.80 2840.76 142.75 o 1 -5 1 3107.56 3284.83 89.40 o 2 -5 1 3019.50 3092.79 163.99 o 3 -5 1 376.69 312.01 48.44 o 4 -5 1 21.55 34.25 48.44 o 5 -5 1 319.86 337.56 55.80 o 6 -5 1 1496.86 1428.92 171.73 o 7 -5 1 1080.73 1202.85 206.46 o -8 -4 1 191.88 119.59 87.15 o -7 -4 1 380.41 409.95 78.85 o -6 -4 1 518.26 594.53 78.97 o -5 -4 1 357.79 387.50 69.68 o -4 -4 1 2582.75 2529.13 99.73 o -3 -4 1 4252.84 4292.76 151.21 o -2 -4 1 2526.91 2409.05 76.25 o -1 -4 1 1001.93 1065.50 37.86 o 0 -4 1 1167.71 1158.44 38.52 o 1 -4 1 1296.91 1305.87 43.29 o 2 -4 1 1806.51 1743.85 41.15 o 3 -4 1 2073.34 2149.76 122.82 o 4 -4 1 4723.22 4707.91 148.62 o 5 -4 1 2221.20 2306.66 99.90 o 6 -4 1 316.62 310.14 69.78 o 7 -4 1 521.43 460.55 132.36 o 8 -4 1 642.62 487.39 202.64 o -9 -3 1 789.75 588.86 127.64 o -8 -3 1 831.53 941.68 87.15 o -7 -3 1 2189.22 2252.79 163.92 o -6 -3 1 1086.61 1024.67 96.65 o -5 -3 1 3684.92 4093.08 164.38 o -4 -3 1 435.30 447.00 48.44 o -3 -3 1 4.43 -33.93 102.28 o -2 -3 1 513.11 536.09 34.25 o -1 -3 1 2902.93 2996.85 98.95 o 0 -3 1 10332.01 10200.24 1161.23 o 1 -3 1 4239.96 4394.50 75.08 o 2 -3 1 3116.61 3047.91 80.55 o 3 -3 1 561.20 607.79 39.09 o 4 -3 1 2550.43 2583.99 99.58 o 5 -3 1 1328.22 1416.04 78.98 o 6 -3 1 2481.53 2861.18 147.19 o 7 -3 1 1446.51 1484.26 99.29 o 8 -3 1 665.07 733.24 111.40 o 9 -3 1 625.42 685.51 127.88 o -9 -2 1 1042.11 1031.34 164.46 o -8 -2 1 354.61 438.20 113.89 o -7 -2 1 568.44 646.57 134.78 o -6 -2 1 781.44 703.84 73.82 o -5 -2 1 1666.65 1932.89 173.21 o -4 -2 1 3620.96 3727.65 151.98 o -3 -2 1 4639.03 4578.70 140.37 o -2 -2 1 10113.82 10134.90 217.72 o -1 -2 1 11985.71 11932.10 1505.99 o 0 -2 1 2840.71 2913.08 41.24 o 1 -2 1 12317.38 12568.68 384.74 o 2 -2 1 9740.15 10226.59 205.74 o 3 -2 1 9672.15 9971.38 366.05 o 4 -2 1 4030.89 4031.46 145.09 o 5 -2 1 4815.00 5166.38 223.35 o 6 -2 1 40.74 0.32 136.69 o 7 -2 1 107.01 171.25 96.87 o 8 -2 1 123.52 113.85 117.51 o 9 -2 1 846.18 705.27 99.36 o -9 -1 1 349.15 274.75 114.11 o -8 -1 1 1353.87 1445.58 145.75 o -7 -1 1 2661.58 2687.31 129.55 o -6 -1 1 4280.03 4638.67 159.52 o -5 -1 1 2196.92 2111.54 79.57 o -4 -1 1 802.65 799.12 36.15 o -3 -1 1 91.38 103.13 34.32 o -2 -1 1 3917.88 3837.26 82.28 o -1 -1 1 5743.23 5162.79 108.61 o 0 -1 1 11050.61 8486.96 1731.48 o 1 -1 1 6617.62 6167.93 225.30 o 2 -1 1 2182.02 2792.20 62.24 o 3 -1 1 1137.09 975.99 30.83 o 4 -1 1 1432.27 1522.83 68.11 o 5 -1 1 2205.74 2270.39 88.46 o 6 -1 1 4490.97 4832.22 211.24 o 7 -1 1 4462.86 4457.02 194.19 o 8 -1 1 2664.61 2722.40 194.41 o 9 -1 1 604.30 557.21 100.04 o -9 0 1 354.22 456.92 133.18 o -8 0 1 1627.47 1647.70 145.74 o -7 0 1 898.06 881.29 79.46 o -6 0 1 2084.67 2038.09 236.61 o -5 0 1 4881.06 4653.53 224.80 o -4 0 1 3461.26 3030.35 121.69 o -3 0 1 38.71 -68.18 68.18 o -2 0 1 3513.04 2679.14 56.43 o 2 0 1 4414.56 3866.89 98.70 o 3 0 1 8061.04 8040.89 227.27 o 4 0 1 2617.35 2288.31 135.48 o 5 0 1 1162.05 1145.69 79.22 o 6 0 1 2836.21 2882.07 119.55 o 7 0 1 2662.73 2635.96 178.43 o 8 0 1 680.00 479.69 166.64 o 9 0 1 443.44 468.14 114.81 o -9 1 1 333.96 232.43 113.73 o -8 1 1 1305.42 1159.12 156.76 o -7 1 1 2716.71 2811.11 145.51 o -6 1 1 4109.81 4153.83 169.99 o -5 1 1 2050.30 1860.44 97.30 o -4 1 1 745.59 663.80 34.80 o -3 1 1 79.20 102.75 48.44 o -2 1 1 4397.66 4510.52 155.50 o -1 1 1 5932.02 5451.71 96.56 o 0 1 1 10819.40 10356.16 248.74 o 1 1 1 6410.35 6013.98 125.47 o 2 1 1 1901.60 2501.09 61.93 o 3 1 1 1229.89 1099.89 45.44 o 4 1 1 1347.71 1482.70 97.36 o 5 1 1 2232.71 2161.34 74.44 o 6 1 1 4497.32 4285.22 264.99 o 7 1 1 4660.49 4555.16 217.30 o 8 1 1 2629.86 2505.87 193.93 o 9 1 1 602.86 564.75 199.77 o -9 2 1 995.64 922.95 144.84 o -8 2 1 443.05 233.28 114.33 o -7 2 1 569.64 412.21 97.30 o -6 2 1 852.47 737.29 79.70 o -5 2 1 1821.74 1819.00 96.87 o -4 2 1 3549.04 3282.25 343.09 o -3 2 1 4529.28 4492.24 157.74 o -2 2 1 9911.37 9814.98 184.81 o -1 2 1 12197.36 12730.10 289.36 o 0 2 1 2828.64 2922.55 55.76 o 1 2 1 11841.64 12178.30 303.86 o 2 2 1 9473.00 9293.41 195.54 o 3 2 1 10178.19 10599.98 249.37 o 4 2 1 3849.17 3613.34 217.99 o 5 2 1 4700.32 4256.36 516.92 o 6 2 1 14.42 23.01 39.85 o 7 2 1 97.33 41.42 46.18 o 8 2 1 112.54 136.51 96.63 o 9 2 1 738.89 675.47 202.64 o -9 3 1 762.74 819.15 199.77 o -8 3 1 933.42 962.61 145.30 o -7 3 1 1993.18 1841.16 119.31 o -6 3 1 1341.43 1371.27 114.31 o -5 3 1 3623.32 4109.08 373.74 o -4 3 1 470.74 342.83 48.44 o -3 3 1 4.93 0.00 68.50 o -2 3 1 648.73 576.63 39.85 o -1 3 1 3249.33 3342.61 80.55 o 0 3 1 11072.93 11098.95 165.17 o 1 3 1 4423.76 4617.37 109.45 o 2 3 1 3050.48 3002.82 144.87 o 3 3 1 624.82 528.10 45.67 o 4 3 1 2459.22 2401.36 145.54 o 5 3 1 1371.51 1400.35 205.83 o 6 3 1 2446.28 2589.21 246.29 o 7 3 1 1341.91 1324.52 100.00 o 8 3 1 720.36 650.15 96.65 o 9 3 1 600.96 509.88 144.18 o -8 4 1 141.33 69.03 79.22 o -7 4 1 367.25 356.88 114.42 o -6 4 1 565.66 534.94 103.55 o -5 4 1 370.28 342.99 97.10 o -4 4 1 2531.72 2408.92 145.54 o -3 4 1 4208.74 4615.39 214.03 o -2 4 1 2781.77 2685.72 181.64 o -1 4 1 1238.15 1288.24 47.85 o 0 4 1 1187.92 1139.58 47.43 o 1 4 1 1277.03 1291.35 96.20 o 2 4 1 2114.30 2059.27 91.39 o 3 4 1 2007.89 2036.00 86.66 o 4 4 1 4724.78 4918.63 214.20 o 5 4 1 2403.76 2418.19 202.64 o 6 4 1 274.91 274.33 96.88 o 7 4 1 503.18 480.01 114.31 o 8 4 1 629.08 478.56 205.19 o -7 5 1 1093.71 1033.80 164.71 o -6 5 1 1208.20 1234.63 145.54 o -5 5 1 663.60 549.30 137.64 o -4 5 1 195.42 235.84 67.87 o -3 5 1 604.77 492.29 60.99 o -2 5 1 2233.01 2060.63 113.10 o -1 5 1 4309.63 4166.47 140.61 o 0 5 1 3332.98 3058.13 94.09 o 1 5 1 3139.66 3072.31 176.53 o 2 5 1 2915.11 2961.09 127.72 o 3 5 1 425.21 382.17 102.28 o 4 5 1 12.35 22.87 68.18 o 5 5 1 340.66 274.01 96.88 o 6 5 1 1597.98 1511.94 145.54 o 7 5 1 1081.17 923.54 123.05 o -6 6 1 310.18 409.74 136.37 o -5 6 1 1804.23 1770.88 204.55 o -1 6 1 701.75 786.77 96.65 o 0 6 1 1630.62 1367.51 205.19 o 1 6 1 324.61 273.05 96.65 o 2 6 1 1243.09 1366.87 137.01 o 3 6 1 2286.13 2179.99 163.83 o 4 6 1 1523.52 1599.79 144.41 o 5 6 1 928.54 756.03 113.47 o 6 6 1 616.76 410.38 205.19 o -5 7 1 431.03 442.08 144.41 o -4 7 1 65.61 -0.11 144.41 o -3 7 1 131.51 -136.37 136.37 o -2 7 1 720.27 718.44 96.65 o -1 7 1 2500.15 2188.26 273.37 o 0 7 1 2439.36 2125.12 193.76 o 1 7 1 1077.88 1117.32 113.94 o 3 7 1 240.41 204.55 136.37 o 5 7 1 250.83 135.73 135.73 o -3 8 1 1225.17 1024.67 273.37 o -2 8 1 491.00 307.78 170.78 o -1 8 1 95.10 -137.01 205.83 o 0 8 1 553.85 411.65 205.83 o 1 8 1 143.13 205.83 137.01 o 2 8 1 647.19 684.01 164.24 o 3 8 1 785.92 614.93 205.19 o -2 -8 2 332.72 206.46 206.46 o -5 -7 2 582.26 528.11 113.52 o -4 -7 2 1587.16 1761.15 164.13 o -3 -7 2 1572.24 1537.99 164.32 o -2 -7 2 361.08 316.20 114.53 o -1 -7 2 1009.90 826.49 206.46 o 1 -7 2 402.42 412.93 68.82 o 2 -7 2 761.27 805.86 103.87 o 3 -7 2 1165.34 758.31 206.46 o 5 -7 2 725.25 275.29 275.29 o -6 -6 2 203.33 274.01 137.01 o -5 -6 2 579.66 770.58 113.89 o -4 -6 2 356.08 353.38 134.46 o -3 -6 2 89.62 68.39 61.15 o -2 -6 2 1399.45 1377.62 232.59 o -1 -6 2 1024.42 1161.21 171.73 o 0 -6 2 5085.06 4916.83 236.41 o 1 -6 2 3289.08 3453.57 195.33 o 2 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