#------------------------------------------------------------------------------ #$Date: 2016-04-02 21:33:14 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180789 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/20/2012032.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_2012032_Fobs loop_ _publ_author_name 'Low, John N.' 'Arranz, Paloma' 'Cobo, Justo' 'Fontecha, M. Angeles' 'Godino, M. Luz' 'L\'opez, Rafael' 'Cannon, Debbie' 'Quesada, Antonio' 'Glidewell, Christopher' _publ_section_title ; Bis[N-(6-amino-3,4-dihydro-3-methyl-5-nitroso-4-oxopyrimidin-2-yl)glycylglycinato]triaquacalcium: coordination polymer chains linked by hydrogen bonds ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 680 _journal_page_last 682 _journal_volume 57 _journal_year 2001 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 96.418 _cell_angle_gamma 90.000 _cell_length_a 12.7815 _cell_length_b 7.7010 _cell_length_c 26.2713 _exptl_crystal_F_000 1376.00 _reflns_d_resolution_high 0.8013 _cod_data_source_file gg1048IIsup2.hkl _cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ; ; _shelx_refln_list_code 4 _shelx_f_calc_maximum 271.28 _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, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 1496.12 1241.33 68.60 o 4 0 0 350.76 345.11 15.30 o 6 0 0 8258.38 8183.63 270.74 o 8 0 0 2959.46 3111.18 151.86 o 10 0 0 1068.27 917.92 127.06 o 12 0 0 581.19 343.47 179.03 o 14 0 0 1513.91 1893.46 256.18 o 1 1 0 3267.41 3127.91 84.91 o 3 1 0 9662.53 9117.28 146.35 o 5 1 0 9088.50 5839.58 881.52 o 7 1 0 1120.97 956.33 31.70 o 9 1 0 1.09 89.54 30.50 o 11 1 0 24.24 20.61 78.79 o 13 1 0 363.73 308.23 125.95 o 15 1 0 15.31 65.50 128.59 o 0 2 0 27309.11 26380.27 706.99 o 2 2 0 50038.34 48038.32 835.23 o 4 2 0 2743.71 2408.31 43.94 o 6 2 0 55.43 47.39 13.83 o 8 2 0 118.64 153.78 37.28 o 10 2 0 3482.13 3552.62 126.60 o 12 2 0 1652.85 1741.22 87.95 o 14 2 0 20.61 135.43 88.61 o 1 3 0 793.50 758.69 33.82 o 3 3 0 1071.25 989.27 30.82 o 5 3 0 491.47 534.29 24.21 o 7 3 0 29.04 26.43 21.51 o 9 3 0 1704.36 1809.11 64.20 o 11 3 0 481.99 579.49 63.23 o 13 3 0 74.59 -29.49 104.42 o 15 3 0 73.32 124.66 180.36 o 0 4 0 1583.52 1683.96 76.63 o 2 4 0 1226.43 1313.11 41.60 o 4 4 0 12331.41 13266.41 249.78 o 6 4 0 10601.70 11297.16 243.79 o 8 4 0 265.09 205.86 28.99 o 10 4 0 4705.66 5229.54 198.45 o 12 4 0 279.55 155.34 68.22 o 14 4 0 88.88 148.00 116.61 o 1 5 0 2300.53 2165.32 58.95 o 3 5 0 1660.50 1650.73 58.73 o 5 5 0 497.09 526.54 33.56 o 7 5 0 372.83 369.80 48.24 o 9 5 0 253.03 232.34 41.87 o 11 5 0 1001.25 1020.29 80.25 o 13 5 0 4.96 60.45 160.87 o 0 6 0 22.86 21.79 53.63 o 2 6 0 189.77 201.09 36.45 o 4 6 0 28.60 11.94 34.46 o 6 6 0 451.81 423.73 40.68 o 8 6 0 1562.99 1486.79 93.07 o 10 6 0 129.09 102.88 67.56 o 12 6 0 99.74 13.26 151.18 o 1 7 0 375.69 432.83 68.60 o 3 7 0 18.13 -32.37 32.37 o 5 7 0 1499.19 1485.22 91.42 o 7 7 0 115.72 159.37 49.36 o 9 7 0 256.19 261.04 64.87 o 4 8 0 1.04 -41.11 108.74 o 6 8 0 20.57 -9.47 71.93 o 8 8 0 590.37 766.87 126.01 o 1 9 0 0.02 31.71 109.63 o -15 1 1 1.85 631.25 330.21 o -13 1 1 335.41 357.19 80.59 o -11 1 1 1617.46 2102.80 110.91 o -9 1 1 4603.25 4839.32 137.17 o -7 1 1 2982.10 2982.12 69.56 o -5 1 1 8403.08 8048.44 155.83 o -3 1 1 16502.28 15951.79 254.17 o -1 1 1 8026.73 8008.39 165.26 o 1 1 1 421.70 384.15 13.32 o 3 1 1 2423.06 2328.38 47.66 o 5 1 1 2501.39 2222.77 46.87 o 7 1 1 67.74 89.11 22.31 o 9 1 1 229.70 222.79 20.28 o 11 1 1 2842.31 3332.60 223.10 o 13 1 1 1999.19 2277.25 168.88 o 15 1 1 336.69 533.47 204.88 o -14 2 1 1066.14 1243.63 131.46 o -12 2 1 2716.69 2702.89 114.98 o -10 2 1 7255.25 8154.38 272.13 o -8 2 1 27.42 -1.11 28.71 o -6 2 1 4140.12 4184.48 82.62 o -4 2 1 1080.59 1054.00 24.23 o -2 2 1 57931.86 56707.93 1059.80 o 0 2 1 17612.46 19195.97 396.02 o 2 2 1 9489.23 8539.96 150.54 o 4 2 1 3058.25 2590.09 52.55 o 6 2 1 251.52 258.80 16.36 o 8 2 1 5425.33 5665.83 173.23 o 10 2 1 280.57 246.98 33.78 o 12 2 1 24.34 30.34 29.71 o 14 2 1 497.86 554.49 127.23 o -15 3 1 380.76 279.09 124.04 o -13 3 1 582.20 602.14 80.72 o -11 3 1 623.78 714.01 91.93 o -9 3 1 26.05 23.34 22.87 o -7 3 1 6854.66 7745.44 180.17 o -5 3 1 4328.78 4684.78 85.08 o -3 3 1 945.11 749.59 29.65 o -1 3 1 1410.06 1328.67 45.47 o 1 3 1 2120.63 1992.82 57.52 o 3 3 1 61.66 117.42 16.96 o 5 3 1 1.75 -3.02 16.15 o 7 3 1 145.45 126.96 21.61 o 9 3 1 5467.23 6339.66 188.65 o 11 3 1 231.27 131.21 47.57 o 13 3 1 525.31 644.38 73.65 o -14 4 1 62.73 25.27 88.01 o -12 4 1 152.85 171.52 69.71 o -10 4 1 1392.01 1582.73 141.35 o -8 4 1 651.89 642.96 38.30 o -6 4 1 3955.71 4261.05 104.06 o -4 4 1 8857.61 9447.85 175.88 o -2 4 1 1795.47 1797.07 53.64 o 0 4 1 2504.86 2844.06 81.08 o 2 4 1 392.74 400.07 30.75 o 4 4 1 19.12 98.24 21.60 o 6 4 1 20.65 38.66 25.31 o 8 4 1 3352.54 3585.57 94.94 o 10 4 1 4467.23 4419.46 185.94 o 12 4 1 72.76 88.90 62.74 o 14 4 1 2.45 -152.99 156.59 o -13 5 1 760.26 905.72 181.02 o -11 5 1 517.65 440.54 47.89 o -9 5 1 306.69 341.06 46.64 o -7 5 1 356.63 372.08 36.22 o -5 5 1 318.35 328.70 31.01 o -3 5 1 549.18 530.98 30.10 o -1 5 1 5.62 69.90 40.34 o 1 5 1 1719.89 1846.10 61.44 o 3 5 1 25.15 67.22 28.32 o 5 5 1 229.71 285.73 36.80 o 7 5 1 5455.09 5671.48 150.41 o 9 5 1 25.29 79.02 43.17 o 11 5 1 304.87 281.72 53.13 o 13 5 1 3.66 -6.79 101.44 o -12 6 1 0.03 -98.63 150.95 o -10 6 1 56.35 54.53 59.51 o -8 6 1 343.73 295.71 50.33 o -6 6 1 1255.40 1217.88 65.15 o -4 6 1 462.78 425.17 38.98 o -2 6 1 346.76 288.34 46.80 o 0 6 1 1.47 6.24 42.43 o 2 6 1 2409.81 2429.78 105.44 o 4 6 1 421.49 509.75 41.83 o 6 6 1 1464.43 1461.11 74.46 o 8 6 1 185.98 201.61 44.38 o 10 6 1 328.43 104.26 98.92 o 12 6 1 950.60 1184.26 220.14 o -9 7 1 443.04 598.44 115.42 o -7 7 1 56.10 89.00 56.32 o -5 7 1 96.11 146.64 44.32 o -3 7 1 356.21 307.27 63.35 o -1 7 1 601.50 552.39 56.30 o 1 7 1 257.10 315.15 47.75 o 3 7 1 1272.49 1038.47 72.26 o 5 7 1 1428.53 1383.22 80.35 o 7 7 1 0.22 10.85 63.78 o 9 7 1 87.27 51.77 77.52 o -8 8 1 68.00 60.74 86.65 o -6 8 1 2.36 88.72 77.36 o -4 8 1 144.45 92.83 62.88 o 2 8 1 123.26 -41.77 138.58 o 4 8 1 177.68 338.17 148.53 o 6 8 1 550.81 472.49 116.26 o 8 8 1 396.82 346.13 165.77 o -1 9 1 366.37 465.26 121.95 o 1 9 1 231.65 221.17 103.64 o -14 0 2 76.76 233.40 261.25 o -12 0 2 29086.82 35456.05 5140.17 o -10 0 2 2478.29 2533.56 185.10 o -8 0 2 6357.53 5862.60 192.73 o -6 0 2 17807.63 17508.55 482.00 o -4 0 2 13414.61 13026.96 291.07 o -2 0 2 30571.27 27690.05 650.40 o 0 0 2 327.09 -6.63 6.63 o 2 0 2 39430.18 38054.34 815.26 o 4 0 2 14033.24 12496.30 456.56 o 6 0 2 16579.39 17251.51 474.33 o 8 0 2 763.92 673.87 99.39 o 10 0 2 671.41 539.42 101.89 o 12 0 2 187.28 343.32 106.27 o 14 0 2 2127.84 2160.31 302.36 o -15 1 2 25.35 272.37 160.15 o -13 1 2 60.53 168.06 130.63 o -11 1 2 4464.68 4784.66 327.02 o -9 1 2 4.73 29.13 27.68 o -7 1 2 130.81 110.99 11.63 o -5 1 2 3283.96 3308.94 70.41 o -3 1 2 4155.32 3849.94 76.24 o -1 1 2 3857.61 3523.53 66.77 o 1 1 2 7989.49 6838.59 123.71 o 3 1 2 48.70 95.24 10.43 o 5 1 2 9685.13 9113.62 170.09 o 7 1 2 57.76 53.38 14.73 o 9 1 2 178.25 174.70 19.12 o 11 1 2 409.59 437.78 55.63 o 13 1 2 277.64 249.54 95.58 o 15 1 2 42.03 -58.65 181.61 o -14 2 2 1483.93 1749.36 220.64 o -12 2 2 1561.40 1376.67 87.63 o -10 2 2 3925.77 4630.00 149.79 o -8 2 2 272.24 211.08 21.29 o -6 2 2 29.97 68.07 14.70 o -4 2 2 6713.05 5907.77 118.37 o -2 2 2 33976.77 34880.33 709.87 o 0 2 2 22231.27 22154.11 459.21 o 2 2 2 1264.53 1575.08 36.34 o 4 2 2 165.01 107.88 13.87 o 6 2 2 7327.61 7369.71 139.24 o 8 2 2 249.99 171.90 29.54 o 10 2 2 396.06 390.38 52.00 o 12 2 2 1229.75 1142.69 93.96 o 14 2 2 48.82 95.99 107.27 o -15 3 2 48.21 62.74 170.26 o -13 3 2 379.56 436.77 79.31 o -11 3 2 30.91 9.40 52.34 o -9 3 2 404.85 368.58 29.00 o -7 3 2 60.42 51.94 20.17 o -5 3 2 540.40 505.23 22.93 o -3 3 2 4344.78 4569.22 89.34 o -1 3 2 1410.87 1687.09 50.11 o 1 3 2 2668.47 2839.07 67.50 o 3 3 2 6380.06 6731.60 113.99 o 5 3 2 3229.18 3247.26 67.11 o 7 3 2 816.37 807.25 31.50 o 9 3 2 59.10 110.87 26.77 o 11 3 2 29.96 89.97 60.59 o 13 3 2 242.54 262.51 65.79 o -14 4 2 49.25 0.77 84.76 o -12 4 2 220.29 315.19 85.59 o -10 4 2 141.37 237.80 58.46 o -8 4 2 3296.11 3695.47 105.02 o -6 4 2 3279.98 3746.34 95.36 o -4 4 2 134.61 164.99 24.85 o -2 4 2 21011.78 22615.40 494.38 o 0 4 2 1586.17 1446.48 53.15 o 2 4 2 16.62 20.76 20.01 o 4 4 2 4926.91 5108.28 103.52 o 6 4 2 373.48 412.81 36.44 o 8 4 2 14971.44 18221.29 466.06 o 10 4 2 2207.70 2673.41 123.74 o 12 4 2 130.47 114.65 105.42 o 14 4 2 42.74 19.75 97.90 o -13 5 2 341.56 501.54 144.70 o -11 5 2 176.21 196.44 49.14 o -9 5 2 838.76 840.11 63.61 o -7 5 2 3149.71 3242.16 90.58 o -5 5 2 1175.90 1116.30 43.65 o -3 5 2 38.58 48.10 22.21 o -1 5 2 13.07 -7.68 32.04 o 1 5 2 6.42 12.64 35.65 o 3 5 2 2267.25 2357.50 68.71 o 5 5 2 26.23 29.04 29.70 o 7 5 2 363.13 442.87 37.62 o 9 5 2 1207.06 1233.78 79.43 o 11 5 2 7.27 51.69 43.93 o 13 5 2 26.87 12.16 93.52 o -12 6 2 45.71 263.90 152.51 o -10 6 2 123.66 42.45 107.74 o -8 6 2 798.06 794.56 65.73 o -6 6 2 625.22 516.48 37.90 o -4 6 2 2892.62 3179.74 102.10 o -2 6 2 631.01 632.20 59.84 o 0 6 2 2295.92 2335.98 130.19 o 2 6 2 2306.78 2207.62 106.07 o 4 6 2 178.99 199.61 37.31 o 6 6 2 2170.70 2447.51 155.50 o 8 6 2 711.85 657.17 59.03 o 10 6 2 76.60 -42.77 99.59 o 12 6 2 164.83 121.00 138.58 o -9 7 2 379.75 300.29 80.26 o -7 7 2 62.84 187.76 56.95 o -5 7 2 34.46 31.41 38.83 o -3 7 2 201.54 245.03 39.08 o -1 7 2 956.43 927.91 116.68 o 1 7 2 120.44 138.47 46.05 o 3 7 2 259.66 386.47 126.70 o 5 7 2 368.62 363.19 52.22 o 7 7 2 398.80 270.44 80.99 o 9 7 2 107.60 132.33 62.63 o -8 8 2 45.24 180.36 180.36 o -6 8 2 0.83 0.00 124.66 o -4 8 2 129.90 93.48 48.12 o -2 8 2 2.06 -35.18 49.90 o 2 8 2 949.75 795.86 105.93 o 4 8 2 1402.13 1131.73 144.81 o 6 8 2 310.77 452.86 118.04 o -5 9 2 38.58 11.03 181.61 o -3 9 2 776.54 991.96 495.98 o -1 9 2 17.39 -34.15 103.81 o 1 9 2 2.51 5.49 111.22 o -15 1 3 193.12 549.60 207.94 o -13 1 3 975.89 1031.75 233.40 o -11 1 3 2956.84 3029.47 123.83 o -9 1 3 1533.99 1416.13 58.30 o -7 1 3 2876.08 2885.89 62.81 o -5 1 3 456.83 590.76 19.13 o -3 1 3 2293.99 2119.40 47.93 o -1 1 3 5019.04 4997.26 114.01 o 1 1 3 2053.32 2049.92 37.75 o 3 1 3 775.88 953.37 25.97 o 5 1 3 11130.38 10234.08 264.57 o 7 1 3 296.05 339.75 27.40 o 9 1 3 294.11 279.84 31.17 o 11 1 3 271.43 247.67 70.14 o 13 1 3 270.52 203.31 90.48 o 15 1 3 72.26 115.73 188.35 o -14 2 3 986.40 1382.61 172.72 o -12 2 3 85.19 103.58 56.03 o -10 2 3 1260.74 1204.71 52.98 o -8 2 3 535.33 542.19 27.49 o -6 2 3 62.02 91.28 15.33 o -4 2 3 30831.62 31164.54 555.72 o -2 2 3 53253.35 52966.25 944.18 o 0 2 3 489.92 497.98 21.29 o 2 2 3 2331.39 2215.39 42.75 o 4 2 3 4138.94 4095.88 83.23 o 6 2 3 1012.96 1079.03 31.50 o 8 2 3 1608.17 1723.52 64.41 o 10 2 3 4637.20 4999.09 212.58 o 12 2 3 1506.74 1225.05 150.90 o 14 2 3 797.76 1050.19 274.10 o -15 3 3 718.36 726.38 165.95 o -13 3 3 341.98 288.45 109.96 o -11 3 3 56.13 -15.91 45.42 o -9 3 3 2222.75 2251.46 73.08 o -7 3 3 2423.67 2465.73 72.41 o -5 3 3 2332.68 2280.55 53.31 o -3 3 3 2955.04 3127.47 62.76 o -1 3 3 7062.17 7455.23 151.44 o 1 3 3 5999.60 5753.74 113.07 o 3 3 3 585.28 580.67 27.02 o 5 3 3 1372.15 1409.64 45.50 o 7 3 3 3951.73 4000.83 85.51 o 9 3 3 1070.85 954.76 39.31 o 11 3 3 729.00 700.79 67.54 o 13 3 3 61.22 44.74 53.06 o -14 4 3 44.14 85.25 96.37 o -12 4 3 923.09 814.99 98.05 o -10 4 3 452.86 454.77 40.78 o -8 4 3 535.36 583.82 44.25 o -6 4 3 35.94 70.76 24.27 o -4 4 3 9543.64 10130.07 220.12 o -2 4 3 12039.81 13506.53 289.09 o 0 4 3 4018.03 4133.60 90.62 o 2 4 3 2457.53 2438.90 65.47 o 4 4 3 1632.32 1623.88 45.67 o 6 4 3 526.39 508.08 34.81 o 8 4 3 4692.92 4926.23 137.83 o 10 4 3 108.37 121.87 32.75 o 12 4 3 92.22 220.14 206.88 o 14 4 3 10.77 105.05 107.10 o -13 5 3 560.23 694.70 151.08 o -11 5 3 66.56 -12.15 71.90 o -9 5 3 78.68 -15.50 51.65 o -7 5 3 621.29 713.64 44.16 o -5 5 3 6469.71 7297.93 179.88 o -3 5 3 573.66 489.74 29.38 o -1 5 3 673.88 760.78 47.94 o 1 5 3 622.75 702.87 45.76 o 3 5 3 3463.26 3937.59 88.36 o 5 5 3 148.06 189.97 33.15 o 7 5 3 3.10 51.80 33.98 o 9 5 3 1043.56 1207.37 66.85 o 11 5 3 35.35 93.17 98.32 o 13 5 3 119.00 114.87 76.60 o -12 6 3 0.42 139.25 167.10 o -10 6 3 2046.99 2438.85 162.35 o -8 6 3 3.59 92.86 53.46 o -6 6 3 5245.91 5431.02 217.41 o -4 6 3 85.86 104.52 32.28 o -2 6 3 682.27 706.95 71.64 o 0 6 3 4989.72 5399.95 175.33 o 2 6 3 538.99 616.76 70.03 o 4 6 3 79.30 68.29 37.24 o 6 6 3 9867.68 10652.92 300.36 o 8 6 3 612.72 639.16 67.19 o 10 6 3 223.41 241.80 71.00 o 12 6 3 142.54 205.55 220.14 o -9 7 3 1199.94 1504.71 175.72 o -7 7 3 210.96 280.93 44.62 o -5 7 3 38.83 32.45 61.74 o -3 7 3 1245.56 1287.86 117.63 o -1 7 3 510.46 628.87 86.49 o 1 7 3 189.64 239.88 72.67 o 3 7 3 2.19 17.56 68.45 o 5 7 3 82.55 16.47 50.46 o 7 7 3 405.82 408.81 66.60 o 9 7 3 42.49 -74.93 74.93 o -6 8 3 462.42 221.47 110.07 o -4 8 3 63.54 88.39 78.93 o -2 8 3 64.44 5.31 62.21 o 0 8 3 141.50 221.47 68.96 o 2 8 3 1845.67 2242.21 265.14 o 4 8 3 2121.19 1839.04 262.17 o 6 8 3 869.14 750.80 284.40 o 8 8 3 310.86 71.27 109.12 o -5 9 3 13.70 -27.59 212.85 o -3 9 3 10.90 267.06 195.67 o -1 9 3 78.79 -45.81 124.76 o 1 9 3 14.69 -117.36 165.98 o -12 0 4 146.88 478.30 120.12 o -10 0 4 896.52 859.87 44.71 o -8 0 4 724.97 634.23 62.01 o -6 0 4 5516.94 5330.92 153.11 o -4 0 4 21322.68 20953.37 514.95 o -2 0 4 8888.87 7865.27 298.69 o 0 0 4 7224.05 7239.48 594.12 o 2 0 4 73593.28 66988.10 2122.09 o 4 0 4 3247.95 3153.05 92.73 o 6 0 4 791.74 885.30 38.79 o 8 0 4 5745.85 6543.81 262.93 o 10 0 4 575.32 710.00 105.67 o 12 0 4 935.95 894.29 145.16 o 14 0 4 273.46 192.29 206.88 o -15 1 4 8.49 270.99 198.01 o -11 1 4 2728.41 2740.20 156.06 o -9 1 4 67.63 68.15 18.14 o -7 1 4 213.53 233.80 17.14 o -5 1 4 75.49 63.99 13.50 o -3 1 4 1278.34 1238.28 29.22 o -1 1 4 7398.14 7498.33 170.49 o 1 1 4 994.49 1160.90 29.08 o 3 1 4 604.92 694.18 26.17 o 5 1 4 4627.85 5065.88 99.36 o 7 1 4 7254.18 7487.10 174.78 o 9 1 4 533.50 484.53 34.48 o 11 1 4 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