#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/56/2215613.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_2215613_Fobs loop_ _publ_author_name 'Li, Hai-Yan' 'Li, Hong-Xi' 'Tang, Xiao-Yan' 'Chen, Yang' 'Lang, Jian-Ping' _publ_section_title ; Bis(4,6-dimethyl-2-pyrimidinethiolato-\k^2^N,S)bis(methanol-\kO)manganese(II) ; _journal_coeditor_code NG2320 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2486 _journal_page_last m2487 _journal_volume 63 _journal_year 2007 _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 99.310 _cell_angle_gamma 90.000 _cell_length_a 15.1500 _cell_length_b 8.6713 _cell_length_c 13.8900 _exptl_crystal_F_000 827.83 _reflns_d_resolution_high 0.8302 _[local]_cod_data_source_file ng2320Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' l R = 0.05 C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 307.07 _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 4 0 0 247.32 335.90 16.45 o 6 0 0 131.71 112.10 16.45 o 8 0 0 1958.38 1622.48 37.03 o 10 0 0 18587.55 18685.64 130.92 o 12 0 0 5953.73 5879.27 93.45 o 14 0 0 505.65 581.57 100.92 o 16 0 0 2217.28 2226.35 90.41 o 18 0 0 1474.35 1480.35 85.15 o 3 1 0 5882.90 5722.30 34.24 o 5 1 0 612.24 618.43 15.36 o 7 1 0 1567.95 1326.71 22.99 o 9 1 0 8572.60 8852.24 64.47 o 11 1 0 10929.47 11092.20 82.33 o 13 1 0 961.73 831.95 39.95 o 15 1 0 552.69 487.55 34.95 o 17 1 0 120.41 124.36 21.27 o 0 2 0 860.01 917.05 21.94 o 2 2 0 537.40 523.13 17.45 o 4 2 0 316.33 421.61 15.71 o 6 2 0 163.12 285.75 13.39 o 8 2 0 2573.42 2409.98 33.24 o 10 2 0 4019.71 3820.72 58.73 o 12 2 0 1907.64 1922.88 46.44 o 14 2 0 6.72 18.20 17.28 o 16 2 0 282.87 285.61 29.72 o 1 3 0 1422.83 1470.50 21.68 o 3 3 0 20.32 25.28 5.43 o 5 3 0 674.56 534.89 15.50 o 7 3 0 3645.39 3816.96 40.24 o 9 3 0 4694.59 4608.23 48.17 o 11 3 0 437.85 406.27 20.12 o 13 3 0 11.40 25.73 21.06 o 15 3 0 981.52 925.97 64.39 o 17 3 0 354.11 271.82 32.09 o 0 4 0 200.88 274.84 19.01 o 2 4 0 2953.43 3076.78 32.92 o 4 4 0 13483.22 13783.72 72.76 o 6 4 0 7758.61 8120.29 63.51 o 8 4 0 4618.35 4619.43 58.66 o 10 4 0 675.01 731.10 29.61 o 12 4 0 166.00 159.38 19.33 o 14 4 0 635.87 647.88 39.17 o 16 4 0 403.73 338.43 32.59 o 1 5 0 539.82 637.72 19.53 o 3 5 0 7364.54 7514.12 56.03 o 5 5 0 2696.96 2817.60 37.42 o 7 5 0 558.92 448.10 18.20 o 9 5 0 396.29 307.32 19.18 o 11 5 0 394.28 344.41 27.99 o 13 5 0 1373.39 1465.91 55.28 o 15 5 0 1241.97 1338.50 56.62 o 0 6 0 150.44 89.31 14.67 o 2 6 0 1.21 9.46 6.68 o 4 6 0 1182.72 1168.04 26.17 o 6 6 0 1289.83 1259.31 31.65 o 8 6 0 442.52 387.79 21.11 o 10 6 0 767.00 733.46 39.44 o 12 6 0 0.22 29.76 13.83 o 14 6 0 647.65 660.99 41.82 o 1 7 0 657.94 629.81 23.49 o 3 7 0 0.34 25.94 6.65 o 5 7 0 1524.61 1468.20 37.52 o 7 7 0 106.39 118.45 21.05 o 9 7 0 254.59 232.35 24.40 o 11 7 0 3.33 26.60 29.98 o 13 7 0 283.20 232.14 30.31 o 0 8 0 1813.14 1836.97 70.13 o 2 8 0 263.02 193.31 17.10 o 4 8 0 227.61 254.23 23.00 o 6 8 0 529.75 513.58 32.40 o 8 8 0 0.29 10.42 15.83 o 10 8 0 734.93 698.41 41.64 o 1 9 0 792.48 881.01 42.68 o 3 9 0 2.95 21.34 19.24 o 5 9 0 137.13 144.56 31.84 o 7 9 0 430.94 380.25 35.09 o 9 9 0 1498.20 1462.64 58.37 o 0 10 0 297.74 282.62 46.87 o 2 10 0 306.05 272.31 30.49 o 4 10 0 55.51 35.75 14.24 o -17 1 1 381.12 398.82 39.33 o -15 1 1 747.41 758.69 41.89 o -13 1 1 7026.03 7027.83 98.74 o -11 1 1 463.31 460.64 20.44 o -9 1 1 2956.63 2999.00 37.12 o -7 1 1 1761.74 1642.97 24.90 o -5 1 1 958.92 906.61 18.40 o -3 1 1 978.66 969.91 14.75 o 1 1 1 165.59 245.48 6.72 o 3 1 1 478.46 563.83 14.48 o 5 1 1 705.48 668.52 16.97 o 7 1 1 928.02 1022.61 20.70 o 9 1 1 375.36 309.79 15.40 o 11 1 1 287.38 284.85 16.36 o 13 1 1 1062.94 1089.05 45.50 o 15 1 1 1057.33 1002.56 49.04 o 17 1 1 8.22 12.07 11.68 o -16 2 1 20.06 19.45 14.43 o -14 2 1 18.23 32.35 13.00 o -12 2 1 275.86 288.98 22.30 o -10 2 1 1443.45 1321.86 28.11 o -8 2 1 9310.35 9147.39 62.23 o -6 2 1 156.42 180.64 11.98 o -4 2 1 193.78 181.70 10.12 o -2 2 1 6828.60 7018.76 36.68 o 0 2 1 1131.94 1243.82 16.97 o 2 2 1 94292.84 95416.75 286.28 o 4 2 1 5885.96 5710.92 44.17 o 6 2 1 1613.23 1624.53 25.10 o 8 2 1 21.16 15.47 5.68 o 10 2 1 163.21 141.03 13.83 o 12 2 1 1678.38 1482.12 49.06 o 14 2 1 192.88 185.48 30.91 o 16 2 1 5.69 11.18 14.71 o -17 3 1 1290.23 1334.68 57.21 o -15 3 1 3.05 12.68 10.74 o -13 3 1 337.95 349.27 28.66 o -11 3 1 649.93 530.25 21.39 o -9 3 1 12663.03 12615.72 86.36 o -7 3 1 8923.46 8867.01 60.05 o -5 3 1 105.89 133.90 9.52 o -3 3 1 61.35 83.82 8.08 o -1 3 1 631.84 555.91 14.65 o 1 3 1 3657.86 3194.27 27.92 o 3 3 1 5328.66 5077.31 39.59 o 5 3 1 18.05 48.01 6.06 o 7 3 1 15.74 30.73 7.80 o 9 3 1 1667.08 1632.98 30.84 o 11 3 1 3663.28 3621.43 56.76 o 13 3 1 1376.50 1362.09 50.33 o 15 3 1 875.84 848.60 41.40 o 17 3 1 983.81 904.69 49.34 o -16 4 1 904.16 907.27 47.19 o -14 4 1 109.18 106.67 16.32 o -12 4 1 620.93 593.20 36.60 o -10 4 1 7040.96 6817.48 97.12 o -8 4 1 5042.06 5163.18 50.43 o -6 4 1 164.63 159.02 11.86 o -4 4 1 3607.75 3872.90 36.58 o -2 4 1 167.66 139.78 11.75 o 0 4 1 16311.29 16543.58 85.59 o 2 4 1 5177.03 4438.76 39.55 o 4 4 1 266.73 293.07 13.29 o 6 4 1 210.28 198.14 12.96 o 8 4 1 1.89 21.05 8.42 o 10 4 1 4368.66 4370.26 61.93 o 12 4 1 2926.60 2915.43 72.01 o 14 4 1 178.98 191.88 20.09 o 16 4 1 266.90 251.60 29.97 o -15 5 1 5.94 18.18 26.22 o -13 5 1 360.33 355.57 30.72 o -11 5 1 1123.14 1064.50 42.41 o -9 5 1 2174.42 2215.24 44.48 o -7 5 1 1922.32 1902.21 32.44 o -5 5 1 10.97 17.12 7.58 o -3 5 1 40.49 32.10 8.37 o -1 5 1 5240.71 4932.44 43.56 o 1 5 1 12569.90 13190.05 77.85 o 3 5 1 4031.38 4175.31 42.00 o 5 5 1 80.30 48.34 8.80 o 7 5 1 178.37 201.74 15.35 o 9 5 1 1627.81 1636.37 39.97 o 11 5 1 5276.30 5512.82 89.34 o 13 5 1 1109.12 1163.37 51.50 o 15 5 1 5.22 45.37 13.31 o -14 6 1 49.85 36.10 17.53 o -12 6 1 317.75 302.01 27.31 o -10 6 1 552.52 588.53 33.74 o -8 6 1 1592.27 1549.96 36.20 o -6 6 1 1184.06 1222.22 27.87 o -4 6 1 2162.78 2359.17 35.50 o -2 6 1 6380.29 6378.93 54.29 o 0 6 1 6943.50 6936.25 73.62 o 2 6 1 4789.29 4584.43 46.89 o 4 6 1 832.65 759.75 21.22 o 6 6 1 24.65 24.93 10.06 o 8 6 1 47.41 51.53 13.56 o 10 6 1 2032.02 2129.66 63.59 o 12 6 1 4556.08 4680.68 89.82 o 14 6 1 998.63 901.82 45.40 o -13 7 1 244.77 252.56 34.16 o -11 7 1 978.66 1008.96 45.35 o -9 7 1 522.28 567.13 35.80 o -7 7 1 1616.60 1582.48 55.90 o -5 7 1 2505.84 2363.26 43.79 o -3 7 1 1208.65 1219.19 34.10 o -1 7 1 3311.54 3305.27 44.13 o 1 7 1 2267.44 2310.15 37.36 o 3 7 1 1379.92 1356.89 32.99 o 5 7 1 1864.03 1808.08 42.16 o 7 7 1 510.17 563.86 34.77 o 9 7 1 1242.85 1126.68 47.72 o 11 7 1 975.09 978.10 45.52 o 13 7 1 383.39 356.34 34.60 o -10 8 1 948.90 932.33 43.81 o -8 8 1 500.20 560.22 33.64 o -6 8 1 451.07 489.08 36.36 o -4 8 1 982.54 1004.38 37.33 o -2 8 1 439.50 452.19 23.53 o 0 8 1 39.07 19.19 8.62 o 2 8 1 241.49 260.35 20.89 o 4 8 1 2254.07 2056.32 66.78 o 6 8 1 4444.48 4632.12 105.33 o 8 8 1 2252.96 2173.85 62.34 o 10 8 1 9.49 25.05 17.55 o -9 9 1 83.19 72.14 41.01 o -7 9 1 153.68 126.07 29.51 o -5 9 1 1099.68 1180.59 55.69 o -3 9 1 1841.02 2022.17 75.81 o -1 9 1 26.93 21.31 15.01 o 1 9 1 157.75 126.00 18.83 o 3 9 1 362.71 388.01 30.99 o 5 9 1 1461.10 1617.17 53.81 o 7 9 1 2010.81 2011.81 62.89 o -4 10 1 2441.72 2632.16 70.32 o -2 10 1 493.48 514.52 39.69 o 0 10 1 24.09 38.37 13.18 o 2 10 1 43.54 64.86 17.83 o 4 10 1 323.99 285.85 36.06 o -18 0 2 1615.35 1680.36 148.23 o -16 0 2 372.39 389.84 52.88 o -14 0 2 687.10 712.26 65.18 o -12 0 2 62.95 54.25 13.26 o -10 0 2 451.31 465.78 25.51 o -8 0 2 2614.93 2259.29 49.97 o -6 0 2 10447.59 10250.62 84.62 o -4 0 2 2259.46 2203.45 28.56 o -2 0 2 434.09 327.51 9.36 o 2 0 2 725.89 625.23 16.42 o 4 0 2 27014.21 27512.05 158.83 o 6 0 2 1366.29 1473.38 32.76 o 8 0 2 3863.89 4210.12 61.33 o 10 0 2 3029.82 2926.12 70.12 o 12 0 2 5739.63 5762.21 127.84 o 14 0 2 4070.83 4262.26 135.62 o 16 0 2 16.91 75.98 24.00 o -17 1 2 3393.24 3511.14 81.13 o -15 1 2 2016.08 2102.59 65.38 o -13 1 2 10.93 25.12 7.27 o -11 1 2 795.02 722.30 23.36 o -9 1 2 1947.61 1684.61 29.21 o -7 1 2 19757.70 19659.86 122.46 o -5 1 2 9708.44 9497.14 52.46 o -3 1 2 2993.43 2876.83 21.78 o -1 1 2 11143.86 10668.50 39.60 o 1 1 2 15643.82 15845.83 54.27 o 3 1 2 5617.48 5648.24 46.33 o 5 1 2 52.96 18.60 7.68 o 7 1 2 99.39 212.66 11.91 o 9 1 2 1824.14 2096.06 36.48 o 11 1 2 7985.06 7978.08 68.99 o 13 1 2 5745.87 6027.61 101.77 o 15 1 2 1298.54 1301.36 53.63 o 17 1 2 1.58 -8.55 18.43 o -16 2 2 3256.08 3345.91 77.90 o -14 2 2 3037.05 3028.33 69.70 o -12 2 2 669.60 632.11 24.50 o -10 2 2 4266.50 4214.55 46.34 o -8 2 2 17788.41 18564.66 97.87 o -6 2 2 10823.29 10794.63 70.38 o -4 2 2 3164.15 2845.07 25.72 o -2 2 2 10.94 19.56 3.73 o 0 2 2 14413.39 14877.25 67.73 o 2 2 2 81670.08 84277.61 477.76 o 4 2 2 30282.07 30851.34 116.15 o 6 2 2 6168.24 6618.36 46.92 o 8 2 2 1943.67 2070.84 32.05 o 10 2 2 1912.62 1922.83 34.08 o 12 2 2 4311.61 4583.54 87.42 o 14 2 2 1514.41 1546.25 56.96 o 16 2 2 268.35 255.91 29.17 o -17 3 2 1173.69 1191.18 53.82 o -15 3 2 183.94 202.87 25.17 o -13 3 2 177.46 185.31 18.24 o -11 3 2 6567.75 6442.44 91.00 o -9 3 2 6853.20 6990.29 59.75 o -7 3 2 3530.93 3556.15 37.89 o -5 3 2 2993.67 2798.89 30.98 o -3 3 2 9.72 13.26 7.20 o -1 3 2 31.94 22.30 5.91 o 1 3 2 1272.57 1063.39 18.18 o 3 3 2 16108.58 16599.36 109.59 o 5 3 2 20606.59 22401.92 96.77 o 7 3 2 3256.58 3310.17 39.28 o 9 3 2 85.95 41.10 7.86 o 11 3 2 44.69 43.91 14.56 o 13 3 2 689.62 688.53 39.52 o 15 3 2 264.33 287.32 29.48 o -16 4 2 116.48 105.90 25.42 o -14 4 2 16.91 29.73 15.74 o -12 4 2 14.22 33.19 8.57 o -10 4 2 559.26 553.96 21.02 o -8 4 2 502.40 489.99 19.31 o -6 4 2 378.03 341.74 15.90 o -4 4 2 979.52 890.11 19.82 o -2 4 2 301.88 355.48 13.66 o 0 4 2 1291.56 1145.64 20.75 o 2 4 2 271.13 218.52 12.13 o 4 4 2 448.33 453.06 16.62 o 6 4 2 519.78 348.88 16.81 o 8 4 2 793.97 699.63 22.80 o 10 4 2 214.88 168.46 17.89 o 12 4 2 2.81 20.06 12.03 o 14 4 2 667.53 725.08 41.18 o 16 4 2 669.12 634.56 41.70 o -15 5 2 5.29 1.22 17.25 o -13 5 2 581.35 533.81 40.93 o -11 5 2 351.64 359.20 23.98 o -9 5 2 198.40 230.96 21.73 o -7 5 2 86.50 73.85 11.14 o -5 5 2 1147.58 1150.99 24.34 o -3 5 2 4901.81 4458.05 42.21 o -1 5 2 266.23 280.04 14.01 o 1 5 2 569.27 530.25 17.42 o 3 5 2 1.06 1.79 7.53 o 5 5 2 8.01 28.43 9.92 o 7 5 2 1535.62 1450.50 29.55 o 9 5 2 474.54 445.45 27.56 o 11 5 2 195.69 139.98 35.48 o 13 5 2 64.92 53.22 11.25 o 15 5 2 138.77 109.66 25.64 o -14 6 2 228.69 215.86 24.88 o -12 6 2 1967.36 2023.37 62.56 o -10 6 2 119.79 104.85 16.18 o -8 6 2 615.32 531.99 22.82 o -6 6 2 1.22 16.04 7.50 o -4 6 2 2559.86 2374.48 35.44 o -2 6 2 7786.78 8193.60 60.46 o 0 6 2 895.96 925.74 22.67 o 2 6 2 2222.76 2298.94 34.39 o 4 6 2 264.44 215.24 15.19 o 6 6 2 1800.43 1716.94 33.51 o 8 6 2 4379.27 4289.08 70.97 o 10 6 2 2073.22 1973.92 62.03 o 12 6 2 90.74 97.02 29.85 o 14 6 2 41.69 75.61 18.61 o -13 7 2 2112.51 1993.51 72.85 o -11 7 2 1003.36 910.36 42.38 o -9 7 2 932.64 944.59 45.03 o -7 7 2 3365.09 3376.91 59.84 o -5 7 2 818.21 820.67 26.78 o -3 7 2 1832.72 1870.44 38.17 o -1 7 2 4709.65 4798.63 64.56 o 1 7 2 207.25 187.10 16.72 o 3 7 2 2254.29 2235.20 39.92 o 5 7 2 1.59 24.45 7.96 o 7 7 2 1176.43 1149.25 38.72 o 9 7 2 605.21 620.38 44.48 o 11 7 2 448.25 402.48 36.03 o -10 8 2 35.21 38.01 15.87 o -8 8 2 1091.45 1055.63 44.83 o -6 8 2 845.18 850.11 36.38 o -4 8 2 382.39 312.74 28.90 o -2 8 2 659.82 685.90 28.11 o 0 8 2 204.13 196.60 17.53 o 2 8 2 1256.98 1268.10 37.37 o 4 8 2 930.69 899.82 35.07 o 6 8 2 33.04 39.61 13.35 o 8 8 2 487.11 491.60 42.20 o 10 8 2 52.54 59.71 17.27 o -9 9 2 11.38 18.70 20.30 o -7 9 2 4.04 50.45 24.06 o -5 9 2 11.09 27.85 12.22 o -3 9 2 6.21 45.75 17.67 o -1 9 2 104.35 85.20 19.57 o 1 9 2 56.75 42.08 13.16 o 3 9 2 343.38 298.96 27.38 o 5 9 2 45.81 48.97 13.78 o 7 9 2 125.00 117.56 22.44 o -4 10 2 13.71 19.71 12.76 o -2 10 2 56.64 54.25 13.28 o 0 10 2 15.26 33.30 14.34 o 2 10 2 346.28 353.33 34.76 o 4 10 2 156.72 154.14 22.73 o -17 1 3 134.21 95.28 17.39 o -15 1 3 25.24 33.24 15.88 o -13 1 3 133.66 129.94 18.52 o -11 1 3 744.18 720.64 22.13 o -9 1 3 24.06 28.97 7.78 o -7 1 3 1823.38 1742.54 27.43 o -5 1 3 7771.00 8027.14 42.53 o -3 1 3 1820.57 1643.65 19.59 o -1 1 3 4597.60 4753.48 21.15 o 1 1 3 545.98 667.61 11.99 o 3 1 3 3484.63 3596.34 27.95 o 5 1 3 839.65 754.46 17.08 o 7 1 3 2712.57 3160.06 37.95 o 9 1 3 2836.23 3005.48 39.62 o 11 1 3 10.67 20.90 6.87 o 13 1 3 1433.24 1340.33 54.55 o 15 1 3 552.06 578.39 39.22 o 17 1 3 23.42 13.91 17.45 o -16 2 3 831.17 871.32 71.08 o -14 2 3 65.01 34.62 9.61 o -12 2 3 1683.27 1630.25 35.62 o -10 2 3 1278.78 1374.88 28.54 o -8 2 3 7331.08 7541.10 64.33 o -6 2 3 4978.98 4842.46 39.83 o -4 2 3 351.83 382.45 11.76 o -2 2 3 18673.12 18875.20 144.65 o 0 2 3 2554.79 2536.92 27.29 o 2 2 3 1459.43 1237.24 20.14 o 4 2 3 1563.67 1472.48 22.35 o 6 2 3 6271.65 6030.41 46.18 o 8 2 3 1008.65 752.70 21.53 o 10 2 3 2585.74 2599.50 39.84 o 12 2 3 1283.37 1232.68 46.67 o 14 2 3 1985.49 2035.65 76.91 o 16 2 3 447.85 473.23 35.92 o -17 3 3 1396.87 1370.81 58.08 o -15 3 3 3371.40 3468.88 82.38 o -13 3 3 19.65 30.76 8.70 o -11 3 3 1412.85 1322.32 30.50 o -9 3 3 84.18 66.38 8.99 o -7 3 3 3292.16 2975.73 34.39 o -5 3 3 8122.31 7717.46 64.59 o -3 3 3 7.89 15.53 5.59 o -1 3 3 1864.76 1736.05 19.93 o 1 3 3 9671.79 9596.61 53.58 o 3 3 3 14536.33 14688.24 78.41 o 5 3 3 5291.39 5211.61 42.42 o 7 3 3 139.93 186.09 13.79 o 9 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