#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/82/2218255.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_2218255_Fobs loop_ _publ_author_name 'Rodr\'iguez-Di\'eguez, Antonio' 'Aouryaghal, Hakima' 'Mota, A. J.' 'Colacio, Enrique' _publ_section_title ; Poly[diaqua-\m~2~-oxalato-di-\m~2~-pyrimidine-2-carboxylato-dimanganese(II)] ; _journal_coeditor_code SU2042 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m618 _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 102.422 _cell_angle_gamma 90.000 _cell_length_a 7.5447 _cell_length_b 11.1944 _cell_length_c 9.7259 _exptl_crystal_F_000 480.00 _reflns_d_resolution_high 0.8243 _[local]_cod_data_source_file su2042Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' H08 in P2(1)/n' _shelx_refln_list_code 4 _shelx_F_calc_maximum 226.75 _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 3862.61 3958.04 38.47 o 4 0 0 3466.80 3506.47 29.76 o 6 0 0 108.43 99.47 7.89 o 8 0 0 8.78 9.99 4.62 o 1 1 0 269.71 276.91 3.15 o 2 1 0 1.67 2.34 1.01 o 3 1 0 7.73 10.96 1.42 o 4 1 0 2267.31 2211.15 17.66 o 5 1 0 0.91 5.19 2.40 o 6 1 0 1489.06 1456.91 19.37 o 7 1 0 79.38 86.48 5.99 o 8 1 0 1025.76 989.26 26.90 o 0 2 0 85.60 60.33 2.98 o 1 2 0 4709.88 4731.76 24.30 o 2 2 0 2.43 8.28 1.21 o 3 2 0 1269.72 1061.57 10.28 o 4 2 0 1112.28 1110.38 11.55 o 5 2 0 736.07 712.52 12.01 o 6 2 0 643.33 658.80 16.18 o 7 2 0 50.59 57.23 5.13 o 8 2 0 178.65 169.99 8.12 o 1 3 0 2861.49 2683.43 15.68 o 2 3 0 1550.29 1606.67 11.25 o 3 3 0 802.58 809.86 7.44 o 4 3 0 238.16 252.75 5.48 o 5 3 0 2684.27 2585.98 22.87 o 6 3 0 2.96 1.52 2.35 o 7 3 0 1987.85 1919.44 24.87 o 8 3 0 39.27 43.43 4.99 o 0 4 0 7518.85 7528.25 60.36 o 1 4 0 6587.52 6655.58 34.77 o 2 4 0 132.68 149.44 3.23 o 3 4 0 2428.73 2465.99 16.78 o 4 4 0 3759.96 3672.10 27.01 o 5 4 0 640.45 623.20 9.74 o 6 4 0 153.35 150.39 6.44 o 7 4 0 26.11 36.58 4.41 o 8 4 0 5.21 9.25 3.28 o 1 5 0 242.54 271.78 4.36 o 2 5 0 13.25 13.71 1.72 o 3 5 0 94.89 95.11 3.15 o 4 5 0 1785.37 1811.79 17.28 o 5 5 0 219.10 207.83 6.03 o 6 5 0 141.27 142.02 6.38 o 7 5 0 131.62 133.21 7.37 o 8 5 0 882.96 867.00 21.03 o 0 6 0 3897.15 3859.58 36.93 o 1 6 0 79.30 100.01 3.03 o 2 6 0 997.47 936.78 9.54 o 3 6 0 321.02 310.77 5.58 o 4 6 0 4122.67 4021.90 30.25 o 5 6 0 51.80 55.40 3.95 o 6 6 0 312.36 305.73 10.73 o 7 6 0 429.94 430.53 13.55 o 8 6 0 12.90 20.68 5.02 o 1 7 0 417.82 414.03 7.09 o 2 7 0 1305.46 1370.74 12.66 o 3 7 0 2.46 2.23 1.74 o 4 7 0 1474.08 1461.58 18.51 o 5 7 0 0.88 1.17 2.57 o 6 7 0 105.65 95.81 6.89 o 7 7 0 62.16 65.35 6.83 o 0 8 0 195.40 205.66 6.85 o 1 8 0 259.22 266.97 5.42 o 2 8 0 1084.61 1128.37 13.28 o 3 8 0 927.59 953.01 12.50 o 4 8 0 1.61 3.66 2.54 o 5 8 0 33.73 37.04 4.36 o 6 8 0 7.90 14.07 3.50 o 7 8 0 112.79 125.65 9.00 o 1 9 0 38.58 47.00 4.00 o 2 9 0 67.50 63.16 3.93 o 3 9 0 738.35 729.48 12.96 o 4 9 0 161.65 174.85 7.07 o 5 9 0 271.61 291.96 9.85 o 6 9 0 28.59 29.04 4.44 o 0 10 0 1422.90 1311.08 25.37 o 1 10 0 1317.46 1339.79 18.20 o 2 10 0 262.41 298.29 7.46 o 3 10 0 2698.80 2644.59 44.22 o 4 10 0 4.24 2.61 3.04 o 5 10 0 395.04 409.37 13.65 o 6 10 0 40.76 49.66 6.80 o 1 11 0 155.51 156.15 6.92 o 2 11 0 306.75 295.89 9.00 o 3 11 0 137.13 158.54 19.16 o 4 11 0 72.78 73.30 7.08 o 5 11 0 167.79 165.45 10.16 o 0 12 0 369.00 376.49 21.88 o 1 12 0 96.07 100.68 10.20 o 2 12 0 529.08 553.78 16.83 o 3 12 0 72.54 65.89 8.98 o 4 12 0 191.63 195.45 13.87 o 1 13 0 18.37 20.28 5.41 o 2 13 0 36.24 30.75 8.76 o -9 0 1 396.91 388.25 21.00 o -7 0 1 1402.04 1338.69 28.06 o -5 0 1 328.82 322.16 11.21 o -3 0 1 356.66 387.45 6.24 o -1 0 1 796.21 784.16 12.61 o 1 0 1 2445.48 2769.78 25.99 o 3 0 1 354.82 362.20 7.12 o 5 0 1 1960.11 1849.62 29.39 o 7 0 1 156.17 153.89 10.59 o -9 1 1 1.25 4.75 4.28 o -8 1 1 0.84 5.79 3.46 o -7 1 1 302.65 303.62 9.22 o -6 1 1 450.50 441.71 10.22 o -5 1 1 119.52 108.84 5.03 o -4 1 1 1096.88 1145.86 11.50 o -3 1 1 3795.03 3684.23 24.10 o -2 1 1 4416.72 4408.19 26.26 o -1 1 1 12065.96 11991.25 85.28 o 0 1 1 1087.35 1261.22 10.84 o 1 1 1 3727.35 3824.14 19.85 o 2 1 1 10.56 11.02 1.02 o 3 1 1 1069.20 1014.15 8.74 o 4 1 1 4090.70 4257.30 28.65 o 5 1 1 3481.20 3372.36 30.65 o 6 1 1 0.38 4.85 2.43 o 7 1 1 59.47 64.70 5.29 o 8 1 1 128.22 112.18 7.26 o -8 2 1 1081.65 1086.42 19.24 o -7 2 1 767.34 734.96 14.46 o -6 2 1 288.58 267.82 8.07 o -5 2 1 853.39 868.70 10.97 o -4 2 1 1035.91 991.83 10.95 o -3 2 1 130.34 160.69 3.82 o -2 2 1 1692.15 1742.72 11.40 o -1 2 1 1275.83 1251.18 8.29 o 0 2 1 586.53 667.08 5.79 o 1 2 1 166.00 169.59 3.02 o 2 2 1 0.53 2.51 0.87 o 3 2 1 1404.74 1446.64 12.71 o 4 2 1 649.96 612.31 8.37 o 5 2 1 816.64 819.59 13.96 o 6 2 1 823.92 817.23 14.22 o 7 2 1 289.06 271.83 8.97 o 8 2 1 15.15 24.03 4.10 o -8 3 1 57.69 65.98 5.92 o -7 3 1 30.62 44.59 4.68 o -6 3 1 126.49 135.24 6.20 o -5 3 1 1.62 10.09 2.10 o -4 3 1 1284.17 1206.33 12.56 o -3 3 1 157.55 179.56 3.42 o -2 3 1 315.45 259.57 3.84 o -1 3 1 915.63 935.91 7.34 o 0 3 1 8774.74 8847.11 53.58 o 1 3 1 11.49 13.82 1.15 o 2 3 1 7.05 28.12 1.84 o 3 3 1 69.53 71.28 2.90 o 4 3 1 1538.57 1416.70 14.07 o 5 3 1 16.50 27.89 2.82 o 6 3 1 251.48 232.56 10.69 o 7 3 1 27.98 31.56 4.08 o 8 3 1 405.42 403.51 11.83 o -8 4 1 812.16 821.65 16.88 o -7 4 1 275.87 287.81 9.35 o -6 4 1 91.81 92.93 6.87 o -5 4 1 184.42 190.14 5.63 o -4 4 1 1733.27 1715.81 16.17 o -3 4 1 2127.63 2239.62 15.74 o -2 4 1 280.50 277.89 5.27 o -1 4 1 2.03 3.09 0.96 o 0 4 1 126.97 141.41 2.99 o 1 4 1 2667.04 2917.08 19.22 o 2 4 1 1.37 5.16 1.16 o 3 4 1 31.75 31.71 1.95 o 4 4 1 665.25 666.29 11.10 o 5 4 1 330.34 350.30 7.40 o 6 4 1 316.64 310.06 8.76 o 7 4 1 187.79 181.20 7.62 o 8 4 1 876.26 843.59 27.90 o -8 5 1 1.36 1.34 3.20 o -7 5 1 230.98 239.65 8.70 o -6 5 1 16.55 21.40 3.97 o -5 5 1 939.62 896.64 12.25 o -4 5 1 2399.27 2343.85 20.35 o -3 5 1 1149.27 1089.03 10.35 o -2 5 1 7163.11 7231.66 42.26 o -1 5 1 3675.11 3994.48 25.63 o 0 5 1 6755.33 7077.57 37.63 o 1 5 1 6107.57 6260.45 34.01 o 2 5 1 4865.09 4676.55 27.41 o 3 5 1 1093.40 1111.12 10.50 o 4 5 1 267.11 274.73 6.26 o 5 5 1 2053.72 2054.83 20.02 o 6 5 1 241.63 242.88 11.73 o 7 5 1 60.89 57.27 6.42 o 8 5 1 10.66 15.66 4.38 o -8 6 1 75.99 74.98 11.77 o -7 6 1 293.00 295.11 9.71 o -6 6 1 1096.32 1094.44 14.99 o -5 6 1 1010.02 992.83 13.37 o -4 6 1 33.34 40.37 3.23 o -3 6 1 652.61 669.21 8.29 o -2 6 1 6.92 13.24 1.66 o -1 6 1 108.07 98.27 3.15 o 0 6 1 745.16 865.55 8.73 o 1 6 1 0.58 6.19 1.26 o 2 6 1 261.79 268.95 4.93 o 3 6 1 147.92 157.21 4.19 o 4 6 1 549.39 548.12 10.70 o 5 6 1 179.32 178.75 6.89 o 6 6 1 511.03 490.24 13.72 o 7 6 1 565.26 562.47 31.98 o -7 7 1 111.41 93.84 17.11 o -6 7 1 310.38 300.78 9.11 o -5 7 1 334.26 338.02 8.02 o -4 7 1 516.97 545.34 9.49 o -3 7 1 1636.56 1635.71 14.65 o -2 7 1 35.26 47.32 2.67 o -1 7 1 327.32 278.12 5.10 o 0 7 1 2743.65 2856.15 19.94 o 1 7 1 3371.59 3323.82 22.15 o 2 7 1 10.62 12.18 2.10 o 3 7 1 2541.13 2589.09 26.60 o 4 7 1 5.66 7.66 2.71 o 5 7 1 219.82 214.29 7.69 o 6 7 1 356.99 363.45 10.32 o 7 7 1 101.62 100.79 8.27 o -7 8 1 191.24 173.87 18.25 o -6 8 1 188.81 184.70 9.10 o -5 8 1 1333.52 1349.55 19.06 o -4 8 1 456.75 446.53 10.05 o -3 8 1 394.38 398.24 9.11 o -2 8 1 93.40 110.92 3.89 o -1 8 1 0.66 2.20 1.46 o 0 8 1 0.64 2.87 1.67 o 1 8 1 8.56 9.91 2.06 o 2 8 1 2.34 5.83 1.98 o 3 8 1 1065.33 1050.30 16.50 o 4 8 1 321.66 330.97 9.13 o 5 8 1 222.27 225.52 8.18 o 6 8 1 931.44 920.53 16.94 o 7 8 1 385.07 419.33 14.36 o -6 9 1 414.90 472.27 14.48 o -5 9 1 60.96 63.07 6.58 o -4 9 1 2361.22 2303.05 30.48 o -3 9 1 37.38 35.70 3.34 o -2 9 1 36.06 49.09 3.21 o -1 9 1 395.79 389.65 7.90 o 0 9 1 1784.60 1841.41 18.49 o 1 9 1 139.25 139.53 7.06 o 2 9 1 3313.30 3246.54 27.10 o 3 9 1 169.92 152.90 9.88 o 4 9 1 1938.86 1942.88 24.05 o 5 9 1 43.03 44.78 4.93 o 6 9 1 458.91 489.49 12.83 o -6 10 1 506.88 542.70 16.09 o -5 10 1 183.30 206.22 9.86 o -4 10 1 1422.39 1376.97 27.62 o -3 10 1 8.77 12.93 5.08 o -2 10 1 365.36 356.55 11.20 o -1 10 1 8.03 4.59 3.08 o 0 10 1 45.10 47.70 3.74 o 1 10 1 105.87 108.84 5.10 o 2 10 1 433.99 430.61 9.07 o 3 10 1 525.57 542.18 12.00 o 4 10 1 204.96 222.91 12.80 o 5 10 1 86.40 95.71 6.73 o -5 11 1 2.63 -2.63 6.69 o -4 11 1 239.31 237.97 16.28 o -3 11 1 785.90 800.16 22.95 o -2 11 1 1649.89 1641.86 39.37 o -1 11 1 780.50 789.59 17.12 o 0 11 1 578.53 525.13 13.81 o 1 11 1 867.34 865.90 35.45 o 2 11 1 2107.06 2103.87 22.29 o 3 11 1 76.84 74.67 5.69 o 4 11 1 77.75 81.66 7.41 o 5 11 1 121.74 131.85 11.16 o -4 12 1 39.89 47.96 8.22 o -3 12 1 35.24 52.34 8.19 o -2 12 1 78.07 92.98 11.82 o -1 12 1 153.40 165.47 8.73 o 0 12 1 26.94 35.20 4.90 o 1 12 1 0.29 7.20 4.47 o 2 12 1 15.69 22.60 5.08 o 3 12 1 188.21 203.76 12.29 o -2 13 1 16.60 13.34 4.24 o -1 13 1 538.42 534.68 17.63 o 0 13 1 148.59 162.73 9.42 o 1 13 1 245.73 288.85 31.87 o 2 13 1 13.61 7.16 7.16 o -8 0 2 24.94 35.34 6.53 o -6 0 2 52.13 56.27 6.67 o -4 0 2 11129.74 11501.80 138.18 o -2 0 2 51413.50 51647.60 350.51 o 0 0 2 21149.42 20847.79 151.12 o 2 0 2 417.56 370.39 6.16 o 4 0 2 5593.18 5795.36 46.83 o 6 0 2 164.87 151.10 9.05 o 8 0 2 379.85 382.41 16.41 o -9 1 2 66.50 66.27 6.14 o -8 1 2 1350.16 1271.70 23.29 o -7 1 2 12.81 16.81 4.04 o -6 1 2 505.20 510.56 11.56 o -5 1 2 5.35 5.78 1.71 o -4 1 2 1756.85 1618.49 14.10 o -3 1 2 2640.44 2772.08 20.45 o -2 1 2 3080.70 3155.76 26.05 o -1 1 2 841.85 920.63 7.69 o 0 1 2 343.65 307.72 3.74 o 1 1 2 2634.71 2853.26 16.05 o 2 1 2 1336.04 1326.85 10.47 o 3 1 2 76.91 104.64 2.83 o 4 1 2 1251.93 1289.10 14.88 o 5 1 2 193.66 178.72 7.11 o 6 1 2 842.40 832.90 14.54 o 7 1 2 50.92 51.67 5.07 o 8 1 2 736.29 749.78 16.20 o -9 2 2 37.90 44.21 5.24 o -8 2 2 192.99 183.78 8.13 o -7 2 2 135.87 162.91 7.61 o -6 2 2 9.49 11.88 2.93 o -5 2 2 1.26 0.52 1.59 o -4 2 2 106.92 92.49 2.78 o -3 2 2 4761.67 4663.17 29.89 o -2 2 2 283.15 316.04 4.72 o -1 2 2 399.19 396.04 5.51 o 0 2 2 158.76 160.49 4.33 o 1 2 2 7004.07 6715.06 34.18 o 2 2 2 5215.00 5340.66 28.83 o 3 2 2 734.57 719.47 7.29 o 4 2 2 3379.90 3463.81 25.45 o 5 2 2 1744.49 1672.04 19.54 o 6 2 2 242.19 230.80 7.68 o 7 2 2 3.90 4.85 2.59 o 8 2 2 8.10 11.81 3.48 o -8 3 2 0.61 1.62 3.18 o -7 3 2 2020.08 1948.93 24.98 o -6 3 2 5.42 2.15 2.39 o -5 3 2 685.80 685.91 10.11 o -4 3 2 195.76 175.20 3.81 o -3 3 2 5043.23 5018.95 28.50 o -2 3 2 136.62 140.05 2.93 o -1 3 2 85.01 85.17 2.04 o 0 3 2 1072.49 1128.91 10.53 o 1 3 2 178.20 191.00 3.79 o 2 3 2 828.99 959.32 9.03 o 3 3 2 1579.46 1564.23 12.20 o 4 3 2 6.62 13.35 2.01 o 5 3 2 2622.40 2620.32 22.64 o 6 3 2 325.92 331.58 8.97 o 7 3 2 97.76 101.38 6.54 o 8 3 2 12.77 11.95 4.27 o -8 4 2 283.47 282.24 10.00 o -7 4 2 0.15 7.87 3.25 o -6 4 2 131.95 127.98 6.48 o -5 4 2 962.46 1002.55 12.88 o -4 4 2 85.05 88.25 3.06 o -3 4 2 2447.15 2392.67 16.68 o -2 4 2 966.64 980.50 9.41 o -1 4 2 3283.90 3192.16 20.72 o 0 4 2 2608.15 2619.90 20.45 o 1 4 2 7669.04 7840.15 50.44 o 2 4 2 2116.77 2195.95 16.50 o 3 4 2 505.90 470.01 6.22 o 4 4 2 1269.17 1314.98 14.02 o 5 4 2 2057.37 2003.13 19.61 o 6 4 2 14.21 19.33 3.27 o 7 4 2 17.46 21.08 5.46 o 8 4 2 428.09 413.79 14.76 o -8 5 2 869.56 886.21 17.64 o -7 5 2 97.03 84.76 6.16 o -6 5 2 371.98 372.75 8.53 o -5 5 2 392.48 373.13 7.97 o -4 5 2 1573.90 1534.81 15.54 o -3 5 2 140.87 135.29 3.63 o -2 5 2 3.06 6.60 1.38 o -1 5 2 1345.05 1371.36 10.83 o 0 5 2 502.02 517.06 5.74 o 1 5 2 84.88 85.92 3.16 o 2 5 2 5.46 8.85 1.33 o 3 5 2 58.10 61.21 2.70 o 4 5 2 851.81 864.36 20.95 o 5 5 2 12.00 11.45 2.81 o 6 5 2 481.46 436.04 12.87 o 7 5 2 269.68 248.18 11.75 o -8 6 2 211.33 231.29 10.88 o -7 6 2 12.06 20.09 8.03 o -6 6 2 146.86 141.12 7.94 o -5 6 2 50.14 48.29 3.78 o -4 6 2 761.01 747.16 10.64 o -3 6 2 68.12 99.80 3.48 o -2 6 2 663.13 610.38 7.42 o -1 6 2 134.86 141.75 3.39 o 0 6 2 5484.51 5528.84 31.56 o 1 6 2 6.41 7.30 1.63 o 2 6 2 4278.60 4143.99 29.33 o 3 6 2 747.61 791.68 10.59 o 4 6 2 1730.41 1701.19 20.40 o 5 6 2 106.26 111.28 5.99 o 6 6 2 141.50 137.22 8.36 o 7 6 2 393.55 370.09 13.41 o -7 7 2 73.83 84.42 7.57 o -6 7 2 1878.66 1833.82 23.70 o -5 7 2 5.79 5.25 3.01 o -4 7 2 1031.15 1059.66 13.38 o -3 7 2 468.94 480.01 7.96 o -2 7 2 286.90 282.74 5.33 o -1 7 2 235.60 246.63 4.76 o 0 7 2 65.86 78.55 3.63 o 1 7 2 204.92 219.56 5.50 o 2 7 2 511.76 523.93 8.68 o 3 7 2 92.29 100.82 4.44 o 4 7 2 38.83 50.54 4.43 o 5 7 2 262.59 258.30 8.52 o 6 7 2 555.75 545.58 15.22 o 7 7 2 11.30 11.04 4.37 o -7 8 2 4.91 5.22 5.33 o -6 8 2 4.60 2.94 4.21 o -5 8 2 3.57 6.39 3.04 o -4 8 2 98.54 111.40 5.90 o -3 8 2 380.74 381.17 7.85 o -2 8 2 375.51 376.44 8.84 o -1 8 2 37.92 41.22 3.11 o 0 8 2 1012.90 1036.37 12.69 o 1 8 2 2785.40 2694.88 25.26 o 2 8 2 45.19 63.12 3.85 o 3 8 2 2.76 4.37 2.39 o 4 8 2 3.31 5.37 2.71 o 5 8 2 1047.93 1058.88 17.71 o 6 8 2 273.21 270.64 9.62 o -6 9 2 0.44 -0.92 3.59 o -5 9 2 1033.10 1046.90 20.45 o -4 9 2 42.99 55.65 5.62 o -3 9 2 526.22 516.38 11.20 o -2 9 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