#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:50:10 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181104 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/84/2218445.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_2218445_Fobs loop_ _publ_author_name 'Sun, Yu' 'Jiang, Xin-Dong' 'Li, Xiu-Bing' _publ_section_title ; Diaquabis[3-(2-hydroxyethyl)-2-methyl-4-oxopyrido[1,2-a]pyrimidin-9-olato-\k^2^N^1^,O^9^]manganese(II) ; _journal_coeditor_code HY2131 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m801 _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 97.351 _cell_angle_gamma 90.000 _cell_length_a 5.2656 _cell_length_b 14.6199 _cell_length_c 14.7149 _exptl_crystal_F_000 550.00 _reflns_d_resolution_high 0.8409 _cod_data_source_file hy2131Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 181.31 _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 1401.14 1352.40 61.63 o 4 0 0 149.81 184.93 18.02 o 6 0 0 28.77 34.91 20.96 o 1 1 0 4293.44 3912.53 57.11 o 2 1 0 35.13 38.41 3.51 o 3 1 0 1669.31 1719.50 32.51 o 4 1 0 32.72 55.18 7.32 o 5 1 0 211.53 198.94 12.72 o 6 1 0 35.92 37.79 12.19 o 1 2 0 1327.14 1337.43 30.08 o 2 2 0 30.45 39.29 6.88 o 3 2 0 1.08 3.89 2.57 o 4 2 0 14.59 5.48 4.99 o 5 2 0 323.89 306.52 19.84 o 6 2 0 477.14 497.89 29.04 o 1 3 0 4626.70 4630.44 42.60 o 2 3 0 2221.89 2417.13 35.60 o 3 3 0 149.47 128.97 5.51 o 4 3 0 79.51 96.21 9.63 o 5 3 0 130.48 149.41 12.72 o 6 3 0 6.19 14.25 10.29 o 0 4 0 1662.58 1561.85 27.88 o 1 4 0 2457.70 2433.78 92.97 o 2 4 0 206.29 204.11 5.73 o 3 4 0 59.53 45.24 4.91 o 4 4 0 415.43 406.13 17.67 o 5 4 0 37.87 55.70 10.20 o 6 4 0 46.50 59.41 14.10 o 1 5 0 2525.40 2530.47 50.88 o 2 5 0 49.88 44.99 4.28 o 3 5 0 42.83 66.73 10.13 o 4 5 0 9.50 2.35 5.43 o 5 5 0 413.66 420.54 24.59 o 0 6 0 9997.97 10101.40 193.06 o 1 6 0 23.22 39.12 6.81 o 2 6 0 950.54 882.93 16.05 o 3 6 0 58.27 61.67 4.87 o 4 6 0 725.33 671.23 24.15 o 5 6 0 52.86 57.82 11.17 o 1 7 0 2578.18 2292.42 98.41 o 2 7 0 138.97 148.17 8.93 o 3 7 0 400.29 383.34 19.14 o 4 7 0 1.95 5.18 7.35 o 5 7 0 278.46 289.19 23.08 o 0 8 0 164.91 228.65 11.11 o 1 8 0 0.09 1.85 3.07 o 2 8 0 758.84 801.88 24.21 o 3 8 0 227.20 207.52 12.04 o 4 8 0 513.03 501.02 39.37 o 5 8 0 1.86 31.06 19.25 o 1 9 0 2037.73 2019.58 49.59 o 2 9 0 517.16 510.51 22.97 o 3 9 0 44.04 61.01 8.76 o 4 9 0 31.28 21.18 12.30 o 5 9 0 332.03 322.06 26.04 o 0 10 0 663.57 735.72 46.52 o 1 10 0 276.26 319.84 23.80 o 2 10 0 121.62 94.49 11.84 o 3 10 0 225.13 220.50 14.28 o 4 10 0 228.23 229.97 20.18 o 5 10 0 4.39 20.50 11.80 o 1 11 0 259.86 273.14 15.20 o 2 11 0 505.58 521.71 21.82 o 3 11 0 60.92 64.42 9.49 o 4 11 0 10.24 12.98 10.05 o 0 12 0 634.57 518.65 80.21 o 1 12 0 73.15 88.24 16.65 o 2 12 0 435.77 430.19 21.03 o 3 12 0 0.47 0.04 9.72 o 4 12 0 44.91 42.10 11.60 o 1 13 0 172.44 174.86 13.47 o 2 13 0 0.87 4.73 8.91 o 3 13 0 606.82 566.99 33.39 o 4 13 0 80.42 72.45 13.25 o 0 14 0 1057.66 1105.22 68.36 o 1 14 0 116.11 132.60 17.55 o 2 14 0 79.85 78.35 11.13 o 3 14 0 18.70 31.72 12.11 o 1 15 0 136.60 135.34 15.60 o 2 15 0 7.71 70.05 29.16 o 3 15 0 105.82 147.91 20.37 o 0 16 0 42.24 63.49 22.38 o 1 16 0 146.41 140.94 20.75 o 2 16 0 14.29 39.72 11.72 o 1 17 0 18.64 28.53 11.05 o -5 0 1 35.12 34.34 15.58 o -3 0 1 570.54 518.27 20.42 o -1 0 1 5246.25 4555.65 112.80 o 1 0 1 16.27 22.95 2.23 o 3 0 1 547.07 515.35 17.43 o 5 0 1 199.79 200.78 24.22 o -6 1 1 87.47 101.24 14.89 o -5 1 1 56.98 61.60 7.98 o -4 1 1 1045.21 1049.81 26.86 o -3 1 1 144.59 167.72 7.77 o -2 1 1 73.72 95.00 4.15 o -1 1 1 1058.96 986.19 34.50 o 1 1 1 52.26 66.21 5.46 o 2 1 1 1382.96 1442.97 44.35 o 3 1 1 34.88 41.08 10.01 o 4 1 1 306.69 285.59 11.13 o 5 1 1 407.66 390.36 23.69 o 6 1 1 388.17 365.19 28.05 o -6 2 1 279.03 295.97 22.46 o -5 2 1 400.55 436.43 20.63 o -4 2 1 25.18 33.58 5.31 o -3 2 1 143.25 116.67 6.02 o -2 2 1 61.04 90.56 7.46 o -1 2 1 1080.49 1079.60 36.56 o 0 2 1 197.92 196.32 4.44 o 1 2 1 6333.43 6383.13 50.21 o 2 2 1 93.32 81.24 5.19 o 3 2 1 1786.86 1747.97 30.05 o 4 2 1 34.77 29.15 6.94 o 5 2 1 1275.27 1231.74 46.58 o 6 2 1 8.62 0.00 10.14 o -6 3 1 297.75 281.74 31.98 o -5 3 1 11.08 3.78 6.01 o -4 3 1 908.69 819.84 22.64 o -3 3 1 1769.86 1947.34 42.39 o -2 3 1 189.73 222.37 6.11 o -1 3 1 756.70 809.19 23.52 o 0 3 1 2696.30 2557.35 24.70 o 1 3 1 1450.73 1511.88 22.54 o 2 3 1 606.41 538.75 11.78 o 3 3 1 565.51 670.67 19.81 o 4 3 1 245.19 230.42 13.21 o 5 3 1 9.93 24.74 11.45 o 6 3 1 289.65 297.88 25.33 o -6 4 1 168.60 124.16 22.30 o -5 4 1 530.24 490.56 23.16 o -4 4 1 91.38 85.88 7.55 o -3 4 1 752.57 704.32 17.11 o -2 4 1 25.68 25.41 2.79 o -1 4 1 449.67 414.82 11.08 o 0 4 1 2439.13 2519.68 30.84 o 1 4 1 6096.33 6101.90 73.83 o 2 4 1 41.95 49.94 4.42 o 3 4 1 329.22 323.67 15.43 o 4 4 1 1.82 6.35 5.96 o 5 4 1 367.42 376.83 19.22 o -5 5 1 21.69 22.64 12.55 o -4 5 1 151.18 133.26 13.88 o -3 5 1 669.50 697.15 23.64 o -2 5 1 92.41 91.33 5.57 o -1 5 1 23.46 36.57 4.44 o 0 5 1 5887.24 5827.54 74.61 o 1 5 1 184.45 227.93 8.42 o 2 5 1 4091.35 4146.54 62.74 o 3 5 1 264.90 258.62 12.47 o 4 5 1 427.80 449.16 25.68 o 5 5 1 0.04 6.15 6.49 o -5 6 1 150.66 174.20 20.47 o -4 6 1 149.83 151.40 10.73 o -3 6 1 103.12 90.66 5.39 o -2 6 1 1.70 10.41 4.57 o -1 6 1 782.37 803.53 24.49 o 0 6 1 16.65 21.95 5.83 o 1 6 1 2185.29 2171.89 35.65 o 2 6 1 10.17 11.08 2.85 o 3 6 1 533.60 541.52 21.64 o 4 6 1 0.01 1.50 5.86 o 5 6 1 44.65 55.05 19.29 o -5 7 1 14.80 7.08 8.97 o -4 7 1 110.46 141.99 19.61 o -3 7 1 3.54 5.48 6.70 o -2 7 1 121.69 86.19 15.67 o -1 7 1 0.50 8.63 3.49 o 0 7 1 3176.63 3267.18 51.94 o 1 7 1 213.76 215.73 10.46 o 2 7 1 1905.71 1812.74 33.06 o 3 7 1 3.55 14.43 10.77 o 4 7 1 67.50 64.80 8.52 o 5 7 1 171.67 132.22 16.31 o -5 8 1 284.38 278.17 21.29 o -4 8 1 4.18 5.25 7.06 o -3 8 1 61.33 70.53 8.64 o -2 8 1 29.24 31.16 6.80 o -1 8 1 2.50 6.26 7.73 o 0 8 1 752.65 782.00 18.41 o 1 8 1 1733.68 1614.59 28.71 o 2 8 1 117.95 130.89 15.33 o 3 8 1 89.56 65.93 11.00 o 4 8 1 7.52 27.76 8.89 o 5 8 1 427.22 394.05 27.25 o -5 9 1 12.14 15.19 8.99 o -4 9 1 391.10 385.35 37.36 o -3 9 1 427.54 423.68 29.98 o -2 9 1 1.17 13.52 8.72 o -1 9 1 255.98 254.25 12.20 o 0 9 1 214.41 208.57 9.93 o 1 9 1 202.19 232.48 11.98 o 2 9 1 2.44 0.00 4.65 o 3 9 1 0.09 16.94 13.84 o 4 9 1 150.44 139.75 16.75 o 5 9 1 1.56 10.60 16.62 o -5 10 1 229.41 244.64 23.67 o -4 10 1 16.13 15.71 8.02 o -3 10 1 231.63 253.24 15.50 o -2 10 1 1.16 0.00 6.72 o -1 10 1 615.58 653.96 29.51 o 0 10 1 18.30 4.50 3.67 o 1 10 1 1180.33 1178.31 35.11 o 2 10 1 180.57 183.33 12.26 o 3 10 1 0.91 3.89 8.37 o 4 10 1 4.00 29.02 14.48 o 5 10 1 108.71 71.79 14.37 o -4 11 1 38.59 60.09 12.64 o -3 11 1 809.56 786.96 31.34 o -2 11 1 1945.82 1866.10 74.09 o -1 11 1 0.68 1.50 5.60 o 0 11 1 414.56 378.66 13.80 o 1 11 1 59.12 72.21 8.82 o 2 11 1 1016.94 956.19 40.03 o 3 11 1 717.21 686.73 40.79 o 4 11 1 258.23 254.32 21.71 o -4 12 1 0.01 9.63 12.17 o -3 12 1 61.53 61.96 10.73 o -2 12 1 18.26 9.69 6.40 o -1 12 1 291.30 281.31 17.15 o 0 12 1 34.27 36.34 5.70 o 1 12 1 857.10 817.20 30.26 o 2 12 1 475.29 449.02 20.95 o 3 12 1 27.84 33.25 14.93 o 4 12 1 5.20 0.00 9.90 o -4 13 1 544.40 514.09 34.94 o -3 13 1 37.78 58.78 9.75 o -2 13 1 143.25 155.35 13.99 o -1 13 1 38.09 49.20 12.06 o 0 13 1 159.18 159.11 10.74 o 1 13 1 8.76 6.92 9.20 o 2 13 1 2.33 10.73 7.36 o 3 13 1 305.42 312.87 24.80 o 4 13 1 168.49 161.39 20.59 o -3 14 1 130.85 136.04 16.93 o -2 14 1 27.95 33.69 13.14 o -1 14 1 410.94 408.25 21.46 o 0 14 1 124.69 132.34 15.44 o 1 14 1 424.09 387.91 20.80 o 2 14 1 46.46 51.89 10.18 o 3 14 1 16.79 9.23 9.47 o -3 15 1 0.22 16.87 10.07 o -2 15 1 18.70 10.22 14.01 o -1 15 1 291.14 254.92 17.79 o 0 15 1 124.87 124.74 17.16 o 1 15 1 0.19 7.31 8.09 o 2 15 1 0.82 7.04 7.62 o 3 15 1 0.72 3.91 10.27 o -2 16 1 0.34 0.00 8.09 o -1 16 1 25.58 34.80 12.09 o 0 16 1 34.44 65.60 15.10 o 1 16 1 3.87 3.31 10.03 o 2 16 1 6.29 13.44 8.54 o -1 17 1 0.03 0.00 9.63 o 0 17 1 320.42 294.19 27.77 o 1 17 1 5.22 0.00 11.01 o -6 0 2 4.05 8.84 19.98 o -4 0 2 1613.66 1226.30 393.35 o -2 0 2 1743.22 1955.78 54.01 o 2 0 2 5012.84 5132.63 167.71 o 4 0 2 34.77 56.10 17.63 o 6 0 2 254.66 251.49 33.87 o -6 1 2 1.66 2.06 8.86 o -5 1 2 188.01 193.94 10.61 o -4 1 2 45.52 69.63 6.62 o -3 1 2 4694.14 4460.48 90.29 o -2 1 2 0.80 9.82 4.54 o -1 1 2 1988.80 2012.70 61.92 o 0 1 2 3707.43 3556.50 57.23 o 2 1 2 56.19 43.69 4.31 o 3 1 2 842.51 781.14 36.54 o 4 1 2 23.73 34.92 6.11 o 5 1 2 570.23 568.42 30.16 o 6 1 2 24.83 30.54 12.24 o -6 2 2 436.62 413.44 27.11 o -5 2 2 4.16 10.32 5.29 o -4 2 2 1319.54 1296.12 32.79 o -3 2 2 466.93 478.44 16.79 o -2 2 2 159.16 143.82 9.66 o -1 2 2 8447.45 9034.97 159.18 o 0 2 2 23.17 17.96 1.25 o 1 2 2 488.58 500.29 18.36 o 2 2 2 4981.80 5332.37 92.86 o 3 2 2 174.53 159.29 8.76 o 4 2 2 98.92 109.16 10.09 o 5 2 2 224.26 214.89 18.99 o 6 2 2 263.57 313.30 26.26 o -6 3 2 63.27 76.86 13.64 o -5 3 2 201.87 190.57 12.93 o -4 3 2 3.12 1.41 5.16 o -3 3 2 389.46 355.12 18.86 o -2 3 2 51.39 36.51 4.70 o -1 3 2 819.58 926.42 13.16 o 0 3 2 158.78 145.51 4.93 o 1 3 2 272.48 244.93 9.78 o 2 3 2 4225.42 4904.78 113.16 o 3 3 2 418.96 376.55 14.22 o 4 3 2 0.00 0.90 5.07 o 5 3 2 61.60 66.49 8.78 o -6 4 2 17.63 22.64 12.95 o -5 4 2 16.55 17.62 7.42 o -4 4 2 1082.40 1083.54 32.13 o -3 4 2 141.00 116.01 5.84 o -2 4 2 728.70 667.36 14.68 o -1 4 2 1662.01 1743.51 27.25 o 0 4 2 4.79 3.32 4.21 o 1 4 2 551.24 525.82 9.80 o 2 4 2 569.51 669.12 16.40 o 3 4 2 987.99 1035.43 61.88 o 4 4 2 127.19 132.39 10.91 o 5 4 2 81.59 81.07 11.13 o -5 5 2 393.91 376.00 27.03 o -4 5 2 272.97 284.69 25.06 o -3 5 2 737.90 742.44 22.67 o -2 5 2 0.36 3.60 5.88 o -1 5 2 129.62 144.26 6.58 o 0 5 2 18.14 21.20 4.59 o 1 5 2 3586.96 3513.85 51.43 o 2 5 2 914.81 1085.06 21.72 o 3 5 2 6.61 16.41 6.88 o 4 5 2 94.69 95.82 12.36 o 5 5 2 134.54 126.16 11.98 o -5 6 2 11.72 5.33 12.55 o -4 6 2 491.91 413.36 25.19 o -3 6 2 0.71 2.22 8.69 o -2 6 2 2067.36 2006.30 51.20 o -1 6 2 562.08 683.96 26.41 o 0 6 2 1808.01 1789.87 32.87 o 1 6 2 40.17 51.75 3.75 o 2 6 2 999.06 1038.46 20.51 o 3 6 2 248.53 225.91 11.62 o 4 6 2 106.80 111.93 13.07 o 5 6 2 0.22 8.62 11.39 o -5 7 2 303.27 303.39 23.46 o -4 7 2 29.06 41.13 6.74 o -3 7 2 1940.07 1898.25 49.99 o -2 7 2 82.20 101.75 12.73 o -1 7 2 1155.13 1292.28 29.69 o 0 7 2 62.16 92.92 5.85 o 1 7 2 3866.17 3732.56 68.27 o 2 7 2 1.75 0.00 3.60 o 3 7 2 135.74 127.85 13.14 o 4 7 2 3.52 9.13 6.18 o 5 7 2 65.76 128.93 26.76 o -5 8 2 32.77 32.31 11.47 o -4 8 2 588.48 596.21 30.19 o -3 8 2 35.43 42.73 7.09 o -2 8 2 1562.58 1601.31 41.34 o -1 8 2 182.28 224.41 13.66 o 0 8 2 37.95 27.37 3.85 o 1 8 2 51.53 63.61 7.39 o 2 8 2 680.92 661.06 16.64 o 3 8 2 19.38 35.22 9.98 o 4 8 2 322.57 306.40 37.29 o 5 8 2 122.21 124.14 17.85 o -5 9 2 214.16 235.77 21.51 o -4 9 2 5.08 0.93 7.62 o -3 9 2 137.93 143.65 11.11 o -2 9 2 101.76 90.53 9.04 o -1 9 2 61.93 97.86 8.91 o 0 9 2 371.72 409.16 12.50 o 1 9 2 1378.97 1419.44 40.25 o 2 9 2 179.78 206.48 11.70 o 3 9 2 333.98 332.17 23.15 o 4 9 2 4.05 0.00 7.49 o 5 9 2 67.11 70.16 15.47 o -5 10 2 16.87 16.80 10.93 o -4 10 2 255.75 266.62 21.44 o -3 10 2 173.41 190.66 15.89 o -2 10 2 395.85 398.28 19.14 o -1 10 2 40.90 79.12 10.03 o 0 10 2 346.00 315.91 13.48 o 1 10 2 93.61 100.05 11.02 o 2 10 2 8.05 38.25 9.21 o 3 10 2 111.63 143.61 27.19 o 4 10 2 146.98 142.49 17.33 o -4 11 2 58.28 73.00 12.37 o -3 11 2 719.40 712.12 33.50 o -2 11 2 116.82 135.22 10.98 o -1 11 2 163.40 161.57 11.57 o 0 11 2 159.32 167.79 9.15 o 1 11 2 1845.37 1714.08 50.28 o 2 11 2 1257.20 1234.68 46.67 o 3 11 2 7.77 13.27 9.35 o 4 11 2 1.25 0.00 11.34 o -4 12 2 12.49 16.02 11.70 o -3 12 2 94.54 84.50 12.87 o -2 12 2 8.76 17.21 7.74 o -1 12 2 18.20 21.24 7.32 o 0 12 2 213.86 215.64 10.49 o 1 12 2 113.91 128.14 11.41 o 2 12 2 1757.28 1721.95 63.98 o 3 12 2 195.95 164.21 17.29 o 4 12 2 89.27 105.93 16.44 o -4 13 2 210.21 205.36 21.72 o -3 13 2 155.51 176.83 14.54 o -2 13 2 2.10 0.00 6.39 o -1 13 2 74.28 80.86 9.78 o 0 13 2 189.59 169.04 12.07 o 1 13 2 98.48 112.72 11.03 o 2 13 2 4.58 9.08 8.64 o 3 13 2 369.83 337.99 24.19 o -3 14 2 2.63 0.64 7.19 o -2 14 2 17.03 15.61 8.60 o -1 14 2 16.47 6.65 6.23 o 0 14 2 986.78 955.09 44.36 o 1 14 2 39.14 54.56 9.77 o 2 14 2 334.82 336.17 20.00 o 3 14 2 7.69 18.95 11.21 o -3 15 2 30.08 46.00 15.06 o -2 15 2 30.90 49.12 11.10 o -1 15 2 312.92 301.85 24.97 o 0 15 2 7.62 11.97 10.47 o 1 15 2 155.53 156.69 14.34 o 2 15 2 2.76 0.00 8.22 o -2 16 2 17.00 46.50 11.49 o -1 16 2 148.66 158.57 18.89 o 0 16 2 77.80 73.51 14.27 o 1 16 2 66.46 76.05 14.44 o 2 16 2 144.91 150.98 18.18 o -1 17 2 28.25 39.99 14.75 o 0 17 2 0.37 2.51 10.49 o 1 17 2 185.15 225.33 24.08 o -5 0 3 66.30 90.02 11.83 o -3 0 3 1953.27 2032.91 57.23 o -1 0 3 32872.90 31731.59 379.16 o 1 0 3 7280.44 7589.41 121.89 o 3 0 3 879.74 811.41 122.35 o 5 0 3 1.50 11.16 12.72 o -6 1 3 35.01 43.54 11.54 o -5 1 3 0.38 3.07 4.57 o -4 1 3 1054.47 1043.03 32.97 o -3 1 3 6.86 20.17 5.98 o -2 1 3 2280.63 2341.47 53.28 o -1 1 3 19293.11 18470.03 211.30 o 0 1 3 3123.14 3029.94 38.68 o 2 1 3 1906.94 1966.74 26.49 o 3 1 3 211.45 181.45 5.55 o 4 1 3 7.54 0.73 6.42 o 5 1 3 568.93 553.93 28.96 o -6 2 3 181.24 197.88 19.27 o -5 2 3 21.57 40.54 9.78 o -4 2 3 196.32 178.73 12.51 o -3 2 3 412.94 380.07 12.42 o -2 2 3 7.12 3.47 3.92 o -1 2 3 213.00 257.96 12.15 o 0 2 3 1.70 4.90 2.58 o 1 2 3 2504.36 2454.75 81.05 o 2 2 3 88.80 112.94 6.72 o 3 2 3 392.34 404.32 15.82 o 4 2 3 9.78 26.02 7.86 o 5 2 3 129.32 138.08 16.41 o -6 3 3 255.89 258.30 20.96 o -5 3 3 67.40 74.32 9.92 o 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