#------------------------------------------------------------------------------ #$Date: 2016-04-02 21:38:10 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180793 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/24/2012426.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_2012426_Fobs loop_ _publ_author_name 'Glidewell, Christopher' 'Low, John N.' 'Arranz Mascar\'os, Paloma' 'Cuesta Martos, Rafael' 'Guti\'errez Valero, M. Dolores' _publ_section_title ; catena-Poly[[[{N-(6-amino-3,4-dihydro-3-methyl-5-nitroso-4-oxopyrimidin-2-yl)glycinato-O}pentaaquastrontium]-\m-N-(6-amino-3,4-dihydro-3-methyl-5-nitroso-4-oxopyrimidin-2-yl)glycinato-O:O'] monohydrate]: coordination polymer chains linked by hydrogen bonds into a three-dimensional framework ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m61 _journal_page_last m64 _journal_volume 58 _journal_year 2002 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 92.495 _cell_angle_gamma 90.000 _cell_length_a 25.0078 _cell_length_b 6.7416 _cell_length_c 14.3677 _exptl_crystal_F_000 1328.00 _reflns_d_resolution_high 0.7710 _cod_data_source_file fr1349Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 652' _shelx_refln_list_code 4 _shelx_f_calc_maximum 311.92 _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+1/2' '-x, -y, -z' '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 18820.67 17970.42 535.65 o 5 0 0 11116.55 10444.57 335.77 o 6 0 0 140.63 212.53 16.33 o 7 0 0 1825.11 1822.27 51.79 o 8 0 0 2680.68 2580.99 99.85 o 9 0 0 8786.33 8095.13 262.63 o 10 0 0 60.39 185.25 15.54 o 11 0 0 1423.32 1308.85 76.36 o 12 0 0 15843.01 15098.10 761.44 o 13 0 0 11179.15 10621.83 389.15 o 14 0 0 95.12 92.54 20.02 o 15 0 0 2539.50 2271.44 233.25 o 16 0 0 3685.39 3701.84 125.51 o 17 0 0 2126.64 2095.22 93.94 o 18 0 0 918.50 1059.41 77.68 o 19 0 0 34.73 62.64 25.06 o 20 0 0 1222.21 1214.82 61.67 o 21 0 0 361.94 400.66 33.67 o 22 0 0 148.14 112.42 46.21 o 23 0 0 8989.52 8765.13 376.68 o 24 0 0 37.27 32.78 43.70 o 25 0 0 315.42 489.00 63.85 o 26 0 0 179.40 206.47 41.31 o 27 0 0 2619.84 2783.56 142.74 o 28 0 0 298.20 224.15 48.75 o 29 0 0 4102.65 4451.71 260.56 o 30 0 0 1016.15 1004.47 83.18 o 31 0 0 243.60 303.43 44.66 o 32 0 0 1655.44 1750.00 122.40 o 1 1 0 7952.49 6211.83 813.30 o 2 1 0 14.89 66.80 16.70 o 3 1 0 11597.78 10425.65 234.60 o 4 1 0 409.90 433.10 15.82 o 5 1 0 10104.07 9580.25 137.35 o 6 1 0 450.70 385.89 17.97 o 7 1 0 6560.97 6257.64 150.32 o 8 1 0 112.31 138.71 7.57 o 9 1 0 1184.12 1345.40 30.05 o 10 1 0 23865.47 23427.53 478.99 o 11 1 0 18898.15 19250.75 505.60 o 12 1 0 11009.02 10973.32 392.25 o 13 1 0 625.65 382.68 35.19 o 14 1 0 11568.63 11030.38 349.56 o 15 1 0 11506.09 11370.50 520.50 o 17 1 0 2399.87 2102.80 65.89 o 18 1 0 103.39 128.10 38.43 o 19 1 0 3628.48 3520.88 140.73 o 20 1 0 766.31 755.07 30.49 o 21 1 0 1117.67 1012.78 30.90 o 22 1 0 501.38 562.70 26.51 o 23 1 0 112.89 106.79 26.69 o 24 1 0 256.97 311.66 56.49 o 25 1 0 62.08 97.03 67.64 o 26 1 0 1625.43 1675.71 79.51 o 27 1 0 123.35 131.39 31.13 o 28 1 0 1373.47 1422.80 62.13 o 29 1 0 124.21 119.79 29.29 o 30 1 0 743.88 725.10 53.55 o 31 1 0 505.48 478.75 49.52 o 32 1 0 268.58 217.43 36.27 o 0 2 0 97297.16 40713.65 1841.11 o 1 2 0 1155.54 1094.66 41.11 o 2 2 0 30942.21 23411.17 1234.37 o 3 2 0 4.52 -5.26 9.12 o 4 2 0 529.53 600.75 9.76 o 5 2 0 2559.34 2459.64 35.66 o 6 2 0 3290.05 3035.68 62.15 o 7 2 0 2143.34 2043.94 45.51 o 8 2 0 763.45 730.37 16.01 o 9 2 0 1330.79 1426.90 35.71 o 10 2 0 89.02 100.25 12.58 o 11 2 0 1735.08 1693.61 46.24 o 12 2 0 500.04 561.25 21.24 o 13 2 0 861.27 978.06 41.93 o 14 2 0 101.63 117.71 15.70 o 15 2 0 349.27 285.33 38.81 o 16 2 0 198.53 161.66 23.16 o 17 2 0 482.82 531.40 22.10 o 18 2 0 864.10 802.12 49.62 o 19 2 0 198.58 255.95 29.04 o 20 2 0 1415.76 1332.73 43.09 o 21 2 0 2.74 44.20 51.12 o 22 2 0 626.19 486.02 37.50 o 23 2 0 2548.60 2516.08 92.41 o 24 2 0 47.66 63.29 47.01 o 25 2 0 180.77 150.82 24.61 o 26 2 0 217.51 292.67 50.49 o 27 2 0 131.03 82.15 57.56 o 28 2 0 63.72 49.22 31.56 o 29 2 0 556.42 631.17 70.85 o 30 2 0 97.27 84.82 41.06 o 31 2 0 64.72 70.31 27.04 o 1 3 0 206.70 284.14 15.11 o 2 3 0 221.26 246.93 14.63 o 3 3 0 4145.42 3947.98 128.63 o 4 3 0 27.50 43.37 10.22 o 5 3 0 607.70 569.88 21.60 o 6 3 0 1295.55 1192.67 28.13 o 7 3 0 2.79 26.04 12.84 o 8 3 0 218.58 237.58 13.61 o 9 3 0 1161.40 1170.37 43.96 o 10 3 0 313.56 272.88 11.27 o 11 3 0 1356.33 1439.69 56.20 o 12 3 0 597.68 596.16 21.58 o 13 3 0 2567.35 2579.23 141.42 o 14 3 0 4014.73 4086.44 289.34 o 15 3 0 2087.66 1885.69 110.43 o 16 3 0 1336.04 1280.04 48.55 o 17 3 0 1105.55 1104.71 57.09 o 18 3 0 221.65 176.81 29.75 o 19 3 0 378.41 404.62 29.79 o 20 3 0 131.67 162.47 20.14 o 21 3 0 52.75 60.35 23.28 o 22 3 0 11.00 -10.68 17.76 o 23 3 0 650.49 714.65 180.42 o 24 3 0 358.26 259.10 51.95 o 25 3 0 35.13 4.94 20.93 o 26 3 0 7.68 -3.19 25.68 o 27 3 0 277.75 230.96 29.20 o 28 3 0 94.54 91.49 36.60 o 29 3 0 110.45 17.81 53.42 o 1 4 0 1702.33 1889.03 84.97 o 2 4 0 14642.35 13853.05 388.75 o 3 4 0 881.46 846.12 27.91 o 4 4 0 8492.75 7570.44 408.49 o 5 4 0 4080.13 3658.65 85.41 o 6 4 0 219.75 182.14 8.29 o 7 4 0 2253.22 1988.89 53.65 o 8 4 0 2.48 3.75 11.49 o 9 4 0 1325.55 1116.38 36.99 o 10 4 0 694.39 642.61 27.54 o 11 4 0 3753.70 3624.79 124.48 o 12 4 0 175.20 156.25 12.42 o 13 4 0 419.90 360.34 39.66 o 14 4 0 392.60 353.28 17.51 o 15 4 0 995.09 894.32 69.88 o 16 4 0 1767.77 1771.51 121.83 o 17 4 0 520.90 412.66 60.40 o 18 4 0 2137.24 2131.54 180.95 o 19 4 0 3.67 16.46 15.52 o 20 4 0 2496.14 2368.84 116.75 o 21 4 0 146.37 147.49 46.66 o 22 4 0 68.61 20.32 40.64 o 23 4 0 223.12 198.23 39.67 o 24 4 0 30.36 -19.30 38.61 o 25 4 0 2342.72 2473.99 133.83 o 26 4 0 24.71 0.00 36.61 o 27 4 0 1255.57 1181.26 89.91 o 28 4 0 596.60 703.77 69.71 o 1 5 0 5002.06 4583.43 188.46 o 2 5 0 141.64 103.34 25.85 o 3 5 0 8702.36 8239.14 382.70 o 4 5 0 591.78 588.58 23.16 o 5 5 0 2242.08 2188.58 67.01 o 6 5 0 2660.96 2723.43 78.91 o 7 5 0 89.67 91.15 9.84 o 8 5 0 3068.79 2916.50 92.46 o 9 5 0 21.70 46.36 15.59 o 10 5 0 7709.20 7579.33 201.99 o 11 5 0 113.83 135.41 21.13 o 12 5 0 2190.57 2093.65 79.51 o 13 5 0 2871.89 2972.25 127.01 o 14 5 0 4436.48 4404.17 116.99 o 15 5 0 5167.53 5325.57 158.69 o 16 5 0 170.71 149.91 43.44 o 17 5 0 1683.27 1748.63 98.35 o 18 5 0 259.33 328.45 42.43 o 20 5 0 1584.42 1510.92 102.54 o 21 5 0 532.13 685.82 59.80 o 22 5 0 29.78 -48.45 48.45 o 23 5 0 271.89 227.06 47.33 o 24 5 0 1637.88 1927.74 130.44 o 25 5 0 53.94 -8.98 35.93 o 26 5 0 417.92 525.38 52.68 o 0 6 0 2494.45 2136.85 108.90 o 1 6 0 9.50 -11.90 35.70 o 2 6 0 3187.15 2929.64 85.85 o 3 6 0 46.74 70.67 36.03 o 4 6 0 2684.58 2638.92 90.74 o 5 6 0 2852.44 2885.30 76.15 o 6 6 0 55.89 85.71 16.71 o 7 6 0 1109.24 1166.01 83.65 o 8 6 0 420.04 409.21 48.18 o 9 6 0 778.49 771.63 30.56 o 10 6 0 543.95 530.55 29.28 o 11 6 0 1865.66 1965.31 58.68 o 12 6 0 339.76 346.26 23.65 o 13 6 0 1327.76 1403.50 52.28 o 14 6 0 852.02 905.22 33.81 o 15 6 0 1129.27 1225.46 47.74 o 16 6 0 70.79 123.16 30.80 o 17 6 0 0.47 -20.28 20.28 o 18 6 0 277.56 270.42 30.12 o 19 6 0 149.92 197.17 39.47 o 20 6 0 1107.45 1215.58 78.37 o 21 6 0 91.65 123.64 38.06 o 22 6 0 32.99 46.60 37.28 o 23 6 0 228.32 219.05 45.67 o 1 7 0 6.74 16.92 25.86 o 2 7 0 53.47 17.16 35.64 o 3 7 0 244.25 265.77 56.17 o 4 7 0 155.39 151.90 61.52 o 5 7 0 177.12 182.89 40.09 o 6 7 0 21.82 47.60 32.56 o 7 7 0 4.31 32.50 24.74 o 8 7 0 643.58 725.43 94.61 o 9 7 0 182.03 173.54 28.73 o 10 7 0 302.25 315.64 31.23 o 11 7 0 1.09 7.48 14.86 o 12 7 0 7.66 14.86 15.06 o 13 7 0 11.56 17.94 24.47 o 14 7 0 96.36 121.53 28.08 o 15 7 0 25.38 18.62 18.62 o 16 7 0 20.38 18.55 27.81 o 17 7 0 2.70 55.36 36.91 o 18 7 0 162.69 174.38 36.75 o 19 7 0 35.08 18.21 27.31 o 0 8 0 1581.36 1600.12 98.91 o 1 8 0 370.58 367.79 41.49 o 2 8 0 160.80 116.86 34.43 o 3 8 0 68.69 68.86 52.54 o 4 8 0 223.31 250.24 34.15 o 5 8 0 21.49 10.48 95.51 o 6 8 0 33.83 40.40 32.65 o 7 8 0 124.59 128.91 29.31 o 8 8 0 0.96 52.79 29.00 o 9 8 0 175.45 123.88 57.18 o -32 1 1 557.91 448.47 60.46 o -31 1 1 7.10 31.65 34.27 o -30 1 1 1083.07 1100.91 62.02 o -29 1 1 370.43 313.37 33.56 o -28 1 1 807.13 796.45 172.24 o -27 1 1 617.48 616.26 70.75 o -26 1 1 444.65 511.30 32.55 o -25 1 1 2591.22 2668.64 75.18 o -24 1 1 191.88 162.05 48.07 o -23 1 1 2420.69 2598.29 87.82 o -22 1 1 8.27 15.82 52.08 o -21 1 1 3106.26 2990.26 94.11 o -20 1 1 419.09 432.47 51.86 o -19 1 1 1437.32 1401.65 79.24 o -18 1 1 432.96 501.34 23.12 o -17 1 1 55.25 54.64 28.40 o -16 1 1 5151.50 5239.98 277.79 o -15 1 1 73.14 66.29 11.25 o -14 1 1 937.23 838.53 40.83 o -13 1 1 43.14 44.18 16.54 o -12 1 1 713.99 622.68 37.41 o -11 1 1 230.11 337.17 20.94 o -10 1 1 66.98 54.12 7.02 o -9 1 1 928.30 1007.77 21.68 o -8 1 1 4283.41 4355.55 77.13 o -7 1 1 3239.30 3051.73 57.20 o -6 1 1 2616.28 2515.94 46.92 o -5 1 1 3763.26 3995.90 63.59 o -4 1 1 5499.41 5860.63 115.64 o -3 1 1 8042.70 7988.82 144.00 o -2 1 1 151.99 184.45 8.75 o -1 1 1 675.99 717.38 32.40 o 0 1 1 1595.43 1788.67 84.50 o 1 1 1 5026.85 4883.88 488.95 o 2 1 1 6181.64 5937.01 188.56 o 3 1 1 292.24 305.67 11.32 o 4 1 1 2423.94 2108.37 38.82 o 5 1 1 7314.16 6928.22 110.49 o 6 1 1 54.12 67.86 7.17 o 7 1 1 244.75 218.25 13.21 o 8 1 1 977.29 812.30 17.50 o 9 1 1 12540.74 11701.77 213.48 o 10 1 1 3936.98 3673.54 66.89 o 11 1 1 3612.47 3239.92 51.64 o 12 1 1 5841.12 5708.09 107.21 o 13 1 1 14938.72 14598.98 271.93 o 14 1 1 616.54 627.56 30.38 o 15 1 1 2545.72 2437.02 53.06 o 16 1 1 329.64 306.32 22.19 o 17 1 1 37.38 38.93 18.35 o 18 1 1 1535.10 1525.63 49.28 o 19 1 1 15.11 24.61 20.46 o 20 1 1 1508.85 1429.29 97.88 o 21 1 1 35.78 23.33 24.75 o 22 1 1 1618.32 1610.58 52.42 o 23 1 1 112.25 77.25 31.21 o 24 1 1 1412.73 1477.11 144.67 o 25 1 1 406.07 484.70 32.63 o 26 1 1 518.98 462.65 31.72 o 27 1 1 457.62 519.00 45.01 o 28 1 1 136.87 105.24 27.06 o 29 1 1 949.94 932.48 52.90 o 30 1 1 6.63 -28.15 28.15 o 31 1 1 716.76 727.58 86.54 o 32 1 1 196.39 206.10 74.12 o -31 2 1 882.67 920.99 55.96 o -30 2 1 445.99 519.09 90.56 o -29 2 1 695.84 631.67 39.47 o -28 2 1 472.98 433.09 57.81 o -27 2 1 24.84 34.26 43.74 o -26 2 1 371.07 383.87 42.80 o -25 2 1 461.20 560.43 37.46 o -24 2 1 2275.37 2453.84 91.73 o -23 2 1 265.64 202.06 22.52 o -22 2 1 1183.35 1239.36 79.89 o -21 2 1 1114.74 1012.49 41.12 o -20 2 1 6193.68 6299.07 173.05 o -19 2 1 2895.23 2832.49 86.36 o -18 2 1 3858.68 3810.94 103.57 o -17 2 1 8675.03 8710.95 478.02 o -16 2 1 4818.66 4958.70 313.38 o -15 2 1 6507.12 6187.87 320.09 o -14 2 1 230.96 230.60 25.01 o -13 2 1 11822.58 12099.46 413.54 o -12 2 1 805.99 790.50 22.53 o -11 2 1 314.37 380.70 20.87 o -10 2 1 9873.75 9293.26 237.70 o -9 2 1 4608.99 4600.82 98.19 o -8 2 1 3856.21 3468.89 55.53 o -7 2 1 2605.82 2683.75 42.13 o -6 2 1 13331.84 12639.04 199.92 o -5 2 1 2983.21 3005.05 47.25 o -4 2 1 10547.21 9990.35 178.32 o -3 2 1 6015.13 6120.03 177.96 o -2 2 1 41118.17 36786.89 2667.85 o -1 2 1 54917.74 35430.20 12024.14 o 0 2 1 5981.10 5052.64 1042.61 o 1 2 1 16561.24 14861.17 1720.32 o 2 2 1 7180.64 6429.26 278.33 o 3 2 1 1698.04 1578.63 37.61 o 4 2 1 5924.61 5211.23 141.04 o 5 2 1 3178.12 2654.77 55.62 o 6 2 1 6328.41 6143.74 129.83 o 7 2 1 2820.72 2481.28 56.23 o 8 2 1 12973.78 11658.56 226.47 o 9 2 1 10006.71 9188.97 212.61 o 10 2 1 20801.03 19346.62 338.97 o 11 2 1 11.14 23.35 10.53 o 12 2 1 8253.62 7429.77 142.07 o 13 2 1 18.63 38.09 11.32 o 14 2 1 5629.21 5298.68 190.94 o 15 2 1 6249.28 6194.78 138.81 o 16 2 1 3043.72 2887.20 77.44 o 17 2 1 3874.88 3604.56 86.97 o 18 2 1 1200.43 1103.19 52.47 o 19 2 1 5212.64 5084.97 185.04 o 20 2 1 115.92 103.78 35.59 o 21 2 1 2932.16 2899.74 125.53 o 22 2 1 249.80 205.05 23.51 o 23 2 1 2534.54 2590.39 85.35 o 24 2 1 110.70 108.04 26.85 o 25 2 1 3914.66 3975.12 132.28 o 26 2 1 903.53 906.19 45.41 o 27 2 1 628.18 599.92 78.15 o 28 2 1 1639.68 1835.40 88.57 o 29 2 1 397.18 372.29 38.71 o 30 2 1 715.08 724.99 69.80 o 31 2 1 42.43 -4.30 24.34 o -29 3 1 793.70 779.36 62.95 o -28 3 1 837.37 1040.65 83.21 o -27 3 1 286.36 278.81 29.36 o -26 3 1 537.24 592.54 48.75 o -25 3 1 1504.45 1352.36 55.58 o -24 3 1 202.84 235.37 40.97 o -23 3 1 1315.58 1416.69 80.91 o -22 3 1 50.90 15.33 32.23 o -21 3 1 5880.60 5587.38 169.53 o -20 3 1 491.34 455.30 23.38 o -19 3 1 2056.82 2038.32 53.63 o -18 3 1 1115.00 1021.74 42.46 o -17 3 1 2188.95 2290.64 214.42 o -16 3 1 6952.35 6893.83 329.08 o -15 3 1 742.09 779.70 50.78 o -14 3 1 772.37 659.23 29.33 o -13 3 1 235.52 267.27 26.51 o -12 3 1 1170.19 1029.24 22.47 o -11 3 1 42.29 42.53 7.84 o -10 3 1 601.73 450.62 20.63 o -9 3 1 1233.31 1150.02 26.05 o -8 3 1 222.40 205.04 9.01 o -7 3 1 9616.75 9002.72 178.65 o -6 3 1 1206.77 1261.78 22.91 o -5 3 1 22608.80 20660.68 523.74 o -4 3 1 42.22 23.95 7.87 o -3 3 1 20869.70 18518.47 798.00 o -2 3 1 814.06 691.08 14.93 o -1 3 1 630.73 580.91 15.91 o 0 3 1 9760.07 9027.37 1220.38 o 1 3 1 206.27 210.43 27.47 o 2 3 1 12249.70 10345.56 1409.54 o 3 3 1 3514.89 3575.22 109.94 o 4 3 1 10460.29 9555.97 288.36 o 5 3 1 11762.87 11357.01 224.72 o 6 3 1 5272.75 4890.43 145.64 o 7 3 1 4844.84 4182.92 106.29 o 8 3 1 12665.94 11881.85 390.57 o 9 3 1 17592.73 16368.20 554.03 o 10 3 1 358.13 312.61 18.04 o 11 3 1 1256.76 979.50 25.72 o 12 3 1 38.62 27.59 8.33 o 13 3 1 8225.90 7752.10 161.79 o 14 3 1 1244.76 1121.91 35.06 o 15 3 1 816.96 759.37 35.03 o 16 3 1 3210.62 2930.33 104.12 o 17 3 1 501.94 508.39 48.57 o 18 3 1 2617.74 2404.47 62.30 o 19 3 1 956.77 1050.78 50.10 o 20 3 1 2166.46 2079.30 68.24 o 21 3 1 328.33 301.82 23.25 o 22 3 1 1149.77 1270.76 81.46 o 23 3 1 188.75 158.69 62.57 o 24 3 1 2371.21 2318.13 159.52 o 25 3 1 481.38 411.82 37.86 o 26 3 1 570.83 545.90 40.70 o 27 3 1 734.00 714.14 50.35 o 28 3 1 59.82 18.19 36.39 o 29 3 1 1542.80 1708.47 125.10 o -28 4 1 178.68 277.65 43.44 o -27 4 1 419.47 472.97 53.67 o -26 4 1 387.10 421.72 45.95 o -25 4 1 8.38 9.41 37.62 o -24 4 1 2775.13 2799.56 138.10 o -23 4 1 96.94 118.98 49.59 o -22 4 1 174.42 234.07 40.74 o -21 4 1 783.92 783.00 58.25 o -20 4 1 1174.41 1248.70 156.56 o -19 4 1 82.08 113.54 16.45 o -18 4 1 118.95 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