#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2216724.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_2216724_Fobs loop_ _publ_author_name 'Yang, Hua' 'Chen, Yuting' 'Li, Dacheng' 'Wang, Daqi' _publ_section_title ; trans-Tetrakis(pyridine-\kN)bis(thiocyanato-\kN)manganese(II) ; _journal_coeditor_code PV2046 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m3186 _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 107.413 _cell_angle_gamma 90.000 _cell_length_a 12.4982 _cell_length_b 13.1542 _cell_length_c 15.2360 _exptl_crystal_F_000 1004.00 _reflns_d_resolution_high 0.8406 _[local]_cod_data_source_file pv2046Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 070816c in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 341.51 _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 2368.50 2304.82 39.75 o 4 0 0 781.26 784.77 19.38 o 6 0 0 6648.84 6141.71 81.33 o 8 0 0 2404.91 2555.84 55.41 o 10 0 0 1766.73 1756.59 46.48 o 12 0 0 479.42 538.13 51.10 o 14 0 0 98.58 107.95 18.50 o 1 1 0 216.27 157.80 4.11 o 3 1 0 9535.59 9217.41 137.56 o 5 1 0 657.10 641.64 13.22 o 7 1 0 898.69 974.97 15.66 o 9 1 0 10.02 38.46 9.29 o 11 1 0 16.90 3.70 6.80 o 13 1 0 63.52 63.48 10.84 o 0 2 0 4058.75 4617.53 71.10 o 2 2 0 29298.58 28783.90 746.75 o 4 2 0 24506.46 23578.71 916.40 o 6 2 0 15026.13 14799.68 246.03 o 8 2 0 1924.34 1936.88 32.47 o 10 2 0 197.19 195.55 12.70 o 12 2 0 299.04 324.30 15.48 o 14 2 0 165.77 177.05 17.72 o 1 3 0 31404.77 30264.61 1584.16 o 3 3 0 785.84 745.27 11.40 o 5 3 0 23.71 18.39 4.81 o 7 3 0 4910.93 5031.12 65.99 o 9 3 0 3.25 -5.42 5.59 o 11 3 0 75.08 84.53 13.02 o 13 3 0 40.11 12.66 9.77 o 0 4 0 4112.55 4314.31 139.37 o 2 4 0 28117.72 28314.73 536.07 o 4 4 0 18326.82 18724.16 408.60 o 6 4 0 1762.16 1849.93 23.24 o 8 4 0 2727.79 2781.60 36.30 o 10 4 0 783.19 799.60 25.36 o 12 4 0 359.23 296.85 18.25 o 1 5 0 613.93 732.92 12.06 o 3 5 0 54.99 57.01 11.25 o 5 5 0 50.53 46.65 8.24 o 7 5 0 660.58 614.42 30.10 o 9 5 0 1405.16 1370.16 33.18 o 11 5 0 133.36 171.55 16.06 o 13 5 0 42.72 58.49 16.51 o 0 6 0 61.92 37.15 5.67 o 2 6 0 9340.98 9103.16 100.20 o 4 6 0 1402.61 1171.80 18.17 o 6 6 0 199.77 209.48 11.38 o 8 6 0 2372.83 2382.39 106.58 o 10 6 0 1620.98 1668.87 50.36 o 12 6 0 387.56 358.78 25.11 o 1 7 0 2891.02 2698.94 39.99 o 3 7 0 2206.68 2474.00 32.56 o 5 7 0 2152.24 2173.85 36.22 o 7 7 0 1302.73 1279.50 34.57 o 9 7 0 48.78 52.19 9.74 o 11 7 0 128.58 122.96 18.90 o 0 8 0 1753.41 1499.49 52.05 o 2 8 0 1196.43 1167.21 19.29 o 4 8 0 936.35 865.55 20.33 o 6 8 0 877.43 859.98 20.79 o 8 8 0 482.20 444.61 45.53 o 10 8 0 999.20 981.96 38.78 o 12 8 0 383.69 382.14 31.95 o 1 9 0 730.93 760.57 18.93 o 3 9 0 180.71 174.22 11.29 o 5 9 0 222.87 200.58 11.46 o 7 9 0 1.02 -7.87 7.56 o 9 9 0 67.85 59.20 13.59 o 11 9 0 24.57 16.51 13.46 o 0 10 0 5432.47 5414.71 133.13 o 2 10 0 354.61 333.74 16.55 o 4 10 0 891.73 865.50 22.21 o 6 10 0 2247.49 2198.29 52.10 o 8 10 0 253.69 284.88 21.83 o 10 10 0 141.49 106.93 25.37 o 1 11 0 41.12 30.46 9.90 o 3 11 0 15.50 7.71 7.39 o 5 11 0 364.88 357.45 19.86 o 7 11 0 77.16 91.50 14.34 o 9 11 0 63.82 40.04 15.05 o 0 12 0 481.53 503.84 31.87 o 2 12 0 703.97 633.07 25.09 o 4 12 0 311.25 263.63 14.00 o 6 12 0 464.44 435.14 23.07 o 8 12 0 117.87 127.80 17.65 o 1 13 0 511.26 510.15 25.79 o 3 13 0 75.05 49.67 12.05 o 5 13 0 76.49 68.94 13.06 o 7 13 0 4.13 -7.12 10.59 o 0 14 0 155.72 150.00 25.04 o 2 14 0 778.70 768.71 30.30 o 4 14 0 194.17 185.58 18.60 o 6 14 0 2.41 1.47 15.61 o 1 15 0 46.13 54.96 14.23 o 3 15 0 0.05 -12.62 10.05 o -13 1 1 366.55 376.43 16.94 o -11 1 1 180.13 181.64 12.75 o -9 1 1 7363.39 7662.46 96.98 o -7 1 1 1140.16 1115.76 16.86 o -5 1 1 11442.35 11623.58 139.45 o -3 1 1 38619.21 36850.99 1055.44 o -1 1 1 25600.37 22334.23 2296.32 o 1 1 1 11461.44 11240.88 299.69 o 3 1 1 319.93 246.59 8.53 o 5 1 1 582.55 640.09 13.41 o 7 1 1 2477.00 2449.93 30.90 o 9 1 1 3147.66 3135.03 47.69 o 11 1 1 253.46 218.39 13.82 o 13 1 1 246.09 292.64 15.94 o -14 2 1 0.44 -11.82 9.90 o -12 2 1 164.44 175.31 13.22 o -10 2 1 465.18 447.57 15.63 o -8 2 1 169.24 137.09 11.54 o -6 2 1 1563.62 1461.77 20.30 o -4 2 1 1139.33 1222.36 15.74 o -2 2 1 31797.16 30437.48 1007.79 o 0 2 1 2460.52 2428.73 32.29 o 2 2 1 9154.27 9164.56 105.69 o 4 2 1 281.60 240.08 7.28 o 6 2 1 1316.30 1276.56 18.93 o 8 2 1 152.28 148.79 9.78 o 10 2 1 254.66 246.48 12.35 o 12 2 1 62.63 52.37 9.49 o -13 3 1 361.18 359.25 19.68 o -11 3 1 606.18 662.80 23.80 o -9 3 1 919.17 902.51 25.29 o -7 3 1 10551.40 11170.58 229.98 o -5 3 1 11438.31 11781.76 193.80 o -3 3 1 334.69 360.27 6.69 o -1 3 1 2584.55 2568.31 34.54 o 1 3 1 17226.27 16679.80 373.29 o 3 3 1 12598.23 12522.45 201.03 o 5 3 1 8070.88 7934.18 85.53 o 7 3 1 178.65 152.61 11.43 o 9 3 1 198.00 188.92 23.13 o 11 3 1 1210.31 1281.98 31.11 o 13 3 1 136.95 128.55 19.37 o -12 4 1 2.21 5.54 9.57 o -10 4 1 448.62 383.11 36.88 o -8 4 1 4.17 3.46 4.37 o -6 4 1 734.38 766.71 16.11 o -4 4 1 266.84 248.93 10.39 o -2 4 1 5233.55 5478.32 70.19 o 0 4 1 1464.57 1480.48 19.45 o 2 4 1 4865.71 5283.67 59.44 o 4 4 1 9731.24 10071.29 146.96 o 6 4 1 451.42 475.12 9.87 o 8 4 1 270.23 265.63 9.66 o 10 4 1 242.89 236.51 16.19 o 12 4 1 291.74 257.09 18.70 o -13 5 1 344.96 366.72 20.74 o -11 5 1 2907.79 3078.67 66.72 o -9 5 1 214.36 166.68 13.59 o -7 5 1 3050.33 3193.92 74.98 o -5 5 1 578.76 604.53 11.33 o -3 5 1 7905.22 8462.90 106.74 o -1 5 1 9143.80 9088.33 115.12 o 1 5 1 743.40 687.86 20.19 o 3 5 1 2874.03 3269.17 39.89 o 5 5 1 7662.72 7280.06 82.43 o 7 5 1 905.88 906.18 26.41 o 9 5 1 274.39 273.18 20.36 o 11 5 1 1396.19 1498.18 37.84 o 13 5 1 100.03 110.27 19.19 o -12 6 1 42.72 22.87 19.29 o -10 6 1 0.58 -0.85 11.29 o -8 6 1 7.76 10.96 6.92 o -6 6 1 304.49 274.51 10.28 o -4 6 1 3452.07 3551.74 50.83 o -2 6 1 3748.74 3599.41 38.27 o 0 6 1 6545.18 6791.46 88.82 o 2 6 1 2977.14 3163.77 39.31 o 4 6 1 582.78 542.95 11.61 o 6 6 1 608.37 631.70 13.55 o 8 6 1 688.80 692.42 25.89 o 10 6 1 35.00 68.70 18.92 o 12 6 1 0.44 -8.24 11.54 o -11 7 1 349.68 385.24 40.77 o -9 7 1 497.15 552.54 33.11 o -7 7 1 647.19 655.25 23.66 o -5 7 1 993.25 971.79 20.88 o -3 7 1 1125.86 910.91 19.45 o -1 7 1 4042.30 4180.80 50.24 o 1 7 1 515.96 393.82 9.85 o 3 7 1 1882.19 1696.37 24.82 o 5 7 1 2065.95 2061.06 51.56 o 7 7 1 2912.98 2937.38 70.10 o 9 7 1 1062.70 976.86 51.28 o 11 7 1 777.73 718.27 34.07 o -12 8 1 1.13 2.28 12.28 o -10 8 1 691.00 660.11 31.18 o -8 8 1 163.62 162.35 21.77 o -6 8 1 3.48 -2.62 5.57 o -4 8 1 36.90 7.84 5.51 o -2 8 1 78.50 56.55 7.50 o 0 8 1 2176.86 2191.71 30.63 o 2 8 1 291.32 301.33 11.44 o 4 8 1 73.67 64.95 11.41 o 6 8 1 161.73 148.16 10.63 o 8 8 1 0.64 1.90 8.17 o 10 8 1 95.36 127.95 18.27 o -11 9 1 38.47 30.62 14.33 o -9 9 1 1829.56 1957.83 49.69 o -7 9 1 3.81 -10.29 6.86 o -5 9 1 248.79 283.22 12.55 o -3 9 1 1662.26 1572.33 30.25 o -1 9 1 259.62 224.89 12.91 o 1 9 1 3008.92 3075.11 51.56 o 3 9 1 2961.10 3015.03 62.62 o 5 9 1 323.66 342.28 22.21 o 7 9 1 820.22 786.40 73.51 o 9 9 1 1197.72 1248.93 94.12 o 11 9 1 32.65 8.83 13.02 o -10 10 1 79.26 54.25 14.81 o -8 10 1 0.84 -5.24 12.45 o -6 10 1 52.32 22.38 11.10 o -4 10 1 0.13 -8.55 5.70 o -2 10 1 1556.22 1353.48 28.19 o 0 10 1 202.26 205.87 16.71 o 2 10 1 1555.38 1491.13 30.22 o 4 10 1 240.46 225.48 12.25 o 6 10 1 12.06 11.67 10.11 o 8 10 1 33.93 12.49 10.78 o 10 10 1 2.60 -14.01 14.21 o -9 11 1 360.40 359.04 21.50 o -7 11 1 197.02 178.20 17.45 o -5 11 1 841.02 763.16 22.02 o -3 11 1 1200.78 1243.32 28.18 o -1 11 1 9.33 14.44 8.41 o 1 11 1 591.83 576.17 23.02 o 3 11 1 2054.19 2009.63 62.44 o 5 11 1 635.06 546.19 19.11 o 7 11 1 249.08 230.88 20.37 o 9 11 1 321.62 384.04 22.55 o -8 12 1 520.30 502.63 25.53 o -6 12 1 15.86 -8.31 9.74 o -4 12 1 128.96 102.70 17.94 o -2 12 1 38.27 8.69 9.41 o 0 12 1 187.18 186.98 17.25 o 2 12 1 26.93 29.01 11.30 o 4 12 1 25.81 22.06 8.57 o 6 12 1 32.26 43.29 12.95 o 8 12 1 0.02 -10.46 10.83 o -7 13 1 290.98 277.84 19.99 o -5 13 1 373.39 341.75 20.18 o -3 13 1 113.96 136.16 16.09 o -1 13 1 1367.64 1413.72 40.57 o 1 13 1 952.54 956.70 39.03 o 3 13 1 8.44 -17.87 11.91 o 5 13 1 298.93 287.13 28.71 o 7 13 1 92.07 115.40 17.47 o -6 14 1 0.05 9.81 15.55 o -4 14 1 22.09 18.09 11.36 o -2 14 1 2.05 8.03 11.25 o 0 14 1 7.98 7.02 10.89 o 2 14 1 4.63 3.48 10.85 o 4 14 1 0.32 -16.54 16.55 o 6 14 1 1.87 2.74 15.21 o -3 15 1 101.36 92.41 16.04 o -1 15 1 483.99 510.56 26.01 o 1 15 1 106.36 126.29 17.70 o 3 15 1 36.65 9.07 11.82 o -14 0 2 535.01 562.08 56.92 o -12 0 2 1221.51 1243.60 41.02 o -10 0 2 6.36 2.23 22.19 o -8 0 2 4583.01 4553.92 86.51 o -6 0 2 5203.94 5251.39 70.49 o -4 0 2 466.77 600.92 11.37 o -2 0 2 4813.66 4844.55 74.43 o 0 0 2 17890.13 18581.40 275.30 o 2 0 2 31212.39 28537.46 729.75 o 4 0 2 235.89 156.01 17.98 o 6 0 2 6529.32 6269.92 113.51 o 8 0 2 57.33 43.26 10.15 o 10 0 2 479.18 516.81 44.10 o 12 0 2 72.21 107.74 25.73 o -13 1 2 4.64 -6.19 7.24 o -11 1 2 469.10 467.65 16.65 o -9 1 2 524.21 533.20 24.20 o -7 1 2 2371.46 2575.00 31.40 o -5 1 2 6945.81 7326.60 74.92 o -3 1 2 10771.60 10845.99 135.88 o -1 1 2 131.92 98.32 2.80 o 1 1 2 1876.94 1831.80 26.14 o 3 1 2 16881.61 16037.64 421.06 o 5 1 2 1020.18 1105.52 26.22 o 7 1 2 756.18 765.90 17.36 o 9 1 2 132.81 147.62 10.71 o 11 1 2 4.77 -0.41 6.83 o 13 1 2 93.83 77.72 13.59 o -14 2 2 145.30 157.06 16.92 o -12 2 2 294.17 279.86 14.62 o -10 2 2 827.48 820.36 20.61 o -8 2 2 2157.76 2087.92 40.65 o -6 2 2 7118.90 7464.96 77.67 o -4 2 2 494.11 548.97 10.05 o -2 2 2 340.23 367.28 7.74 o 0 2 2 5595.28 5677.42 72.82 o 2 2 2 262.69 314.60 6.68 o 4 2 2 1286.14 1210.28 18.19 o 6 2 2 89.34 62.25 6.09 o 8 2 2 958.94 963.34 26.11 o 10 2 2 354.36 329.68 24.70 o 12 2 2 104.54 109.54 13.78 o -13 3 2 31.10 18.75 10.56 o -11 3 2 1293.26 1214.13 32.44 o -9 3 2 1805.29 1800.30 36.99 o -7 3 2 311.77 320.80 11.21 o -5 3 2 4610.64 4744.21 45.56 o -3 3 2 43.08 26.46 3.17 o -1 3 2 2988.70 3123.49 43.57 o 1 3 2 16213.63 15838.30 242.89 o 3 3 2 182.59 142.69 6.50 o 5 3 2 1588.35 1569.04 23.19 o 7 3 2 399.09 388.58 10.39 o 9 3 2 1782.80 1732.49 32.17 o 11 3 2 76.86 93.62 10.79 o 13 3 2 43.82 22.41 13.99 o -14 4 2 142.17 133.27 16.83 o -12 4 2 352.34 342.45 19.22 o -10 4 2 868.81 864.55 31.66 o -8 4 2 311.48 342.35 10.14 o -6 4 2 51.10 52.58 4.67 o -4 4 2 16513.17 16718.54 391.02 o -2 4 2 1814.72 1783.42 27.14 o 0 4 2 312.45 348.72 8.59 o 2 4 2 26510.50 25769.37 571.26 o 4 4 2 14.65 0.81 2.99 o 6 4 2 146.69 144.62 6.23 o 8 4 2 332.70 386.79 11.40 o 10 4 2 607.29 579.80 21.51 o 12 4 2 538.33 565.25 29.71 o -13 5 2 8.83 8.79 10.34 o -11 5 2 179.80 209.24 16.68 o -9 5 2 40.46 30.06 9.03 o -7 5 2 799.70 798.06 26.66 o -5 5 2 745.19 819.96 15.16 o -3 5 2 6.61 1.88 3.64 o -1 5 2 139.97 170.08 18.00 o 1 5 2 1866.75 2101.67 49.14 o 3 5 2 233.04 314.35 14.83 o 5 5 2 440.65 458.72 11.30 o 7 5 2 576.51 590.69 16.85 o 9 5 2 16.20 21.96 8.51 o 11 5 2 153.93 170.30 30.54 o -12 6 2 12.50 -2.82 12.16 o -10 6 2 1244.59 1305.04 42.89 o -8 6 2 213.03 200.08 14.37 o -6 6 2 191.10 187.45 9.76 o -4 6 2 6482.18 6505.51 85.76 o -2 6 2 2400.71 2350.06 30.33 o 0 6 2 878.30 1052.20 17.00 o 2 6 2 7590.03 7411.48 88.72 o 4 6 2 2761.02 2877.59 37.71 o 6 6 2 2399.36 2479.75 42.15 o 8 6 2 1482.85 1423.16 37.32 o 10 6 2 2.17 8.00 11.32 o 12 6 2 158.77 197.38 22.40 o -13 7 2 12.32 1.34 13.57 o -11 7 2 140.95 107.77 18.03 o -9 7 2 1079.94 1017.88 34.69 o -7 7 2 11.40 5.72 8.05 o -5 7 2 1087.56 968.44 20.73 o -3 7 2 989.98 921.29 19.81 o -1 7 2 1641.87 1763.91 25.29 o 1 7 2 1661.78 1504.96 34.63 o 3 7 2 644.46 643.72 13.92 o 5 7 2 0.03 -3.39 5.44 o 7 7 2 785.35 742.72 25.91 o 9 7 2 262.21 226.10 30.11 o 11 7 2 90.84 83.25 17.15 o -12 8 2 168.46 186.33 21.87 o -10 8 2 609.73 563.53 28.70 o -8 8 2 116.98 150.93 28.60 o -6 8 2 740.53 677.82 18.05 o -4 8 2 22.93 15.15 5.72 o -2 8 2 5042.85 5207.59 72.61 o 0 8 2 5165.23 5391.54 64.44 o 2 8 2 598.72 630.13 13.94 o 4 8 2 2760.87 2771.57 45.19 o 6 8 2 515.29 534.02 22.02 o 8 8 2 1005.40 828.37 28.94 o 10 8 2 348.65 380.62 25.03 o -11 9 2 0.02 -14.32 10.64 o -9 9 2 21.73 18.81 11.61 o -7 9 2 4.79 -5.85 7.83 o -5 9 2 32.94 19.91 7.35 o -3 9 2 159.52 179.74 13.12 o -1 9 2 259.53 258.62 12.02 o 1 9 2 1545.23 1583.94 44.29 o 3 9 2 0.72 -7.95 5.30 o 5 9 2 3.22 0.52 6.03 o 7 9 2 44.73 28.00 10.70 o 9 9 2 7.23 -3.18 15.82 o 11 9 2 1.04 -7.03 12.45 o -10 10 2 10.93 6.66 12.54 o -8 10 2 682.11 719.70 46.32 o -6 10 2 1216.12 1183.84 35.18 o -4 10 2 27.47 28.88 17.93 o -2 10 2 882.53 872.07 22.10 o 0 10 2 3346.12 3417.91 72.04 o 2 10 2 58.04 36.95 12.41 o 4 10 2 2258.89 2258.76 41.42 o 6 10 2 850.28 861.09 30.71 o 8 10 2 10.39 2.17 10.04 o 10 10 2 372.84 354.35 35.66 o -9 11 2 6.56 8.33 13.11 o -7 11 2 12.58 -12.41 9.13 o -5 11 2 52.06 22.56 12.98 o -3 11 2 168.44 121.65 11.36 o -1 11 2 32.09 21.52 9.42 o 1 11 2 3.91 12.14 9.88 o 3 11 2 133.71 111.47 11.57 o 5 11 2 185.05 145.83 17.78 o 7 11 2 68.29 62.33 13.46 o 9 11 2 54.55 81.33 15.61 o -8 12 2 344.50 367.10 22.55 o -6 12 2 405.12 396.62 22.32 o -4 12 2 745.32 671.57 28.55 o -2 12 2 145.18 137.23 15.18 o 0 12 2 851.03 851.66 34.72 o 2 12 2 459.03 437.05 29.46 o 4 12 2 193.36 221.55 18.45 o 6 12 2 226.59 220.85 19.63 o 8 12 2 146.03 210.40 34.64 o -7 13 2 40.75 51.15 13.71 o -5 13 2 12.35 -3.57 8.02 o -3 13 2 137.39 162.80 17.05 o -1 13 2 94.95 66.59 14.98 o 1 13 2 375.80 335.84 30.62 o 3 13 2 45.89 42.40 23.26 o 5 13 2 9.65 6.67 15.68 o 7 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