#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/65/2226517.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_2226517_Fobs loop_ _publ_author_name 'Wriedt, Mario' 'Jess, Inke' 'N\"ather, Christian' _publ_section_title ; Poly[[bis(\m-4,4'-bipyridyl-\k^2^N:N')bis(thiocyanato-\kN)manganese(II)] diethyl ether disolvate] ; _journal_coeditor_code HY2314 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m781 _journal_volume 66 _journal_year 2010 _space_group_IT_number 13 _symmetry_space_group_name_Hall '-P 2yc' _symmetry_space_group_name_H-M 'P 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 106.746 _cell_angle_gamma 90.000 _cell_length_a 11.7021 _cell_length_b 11.6391 _cell_length_c 13.4236 _exptl_crystal_F_000 662.00 _reflns_d_resolution_high 0.8400 _[local]_cod_data_source_file hy2314Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Mn(SCN)2(4,4'Bipyrinde)2*Ether Solvate in P2/c at 240K (ss63)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 110.80 _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, -y, -z' 'x, -y, 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 3885.09 4671.47 67.28 o 4 0 0 7435.76 9496.69 186.81 o 5 0 0 11997.68 14707.62 352.73 o 6 0 0 405.14 470.78 26.47 o 7 0 0 212.53 260.62 16.73 o 8 0 0 787.85 969.98 76.25 o 9 0 0 2571.25 2463.80 122.41 o 10 0 0 521.59 476.94 47.01 o 11 0 0 87.97 87.40 9.67 o 12 0 0 221.73 254.25 37.74 o 13 0 0 197.25 165.29 8.00 o 1 1 0 195.24 416.44 16.73 o 2 1 0 77.13 44.71 8.26 o 3 1 0 4567.73 5762.03 118.77 o 4 1 0 11.47 16.00 5.98 o 5 1 0 241.81 207.00 8.79 o 6 1 0 1164.05 1017.65 24.72 o 7 1 0 446.73 473.82 12.20 o 8 1 0 7.79 8.43 4.85 o 9 1 0 147.92 132.99 5.43 o 10 1 0 0.92 6.02 6.30 o 11 1 0 14.47 8.90 5.44 o 12 1 0 7.41 -7.42 8.08 o 13 1 0 29.16 20.24 5.68 o 1 2 0 250.57 217.68 18.54 o 2 2 0 4.42 24.68 9.80 o 3 2 0 13.49 90.90 7.46 o 4 2 0 109.97 257.02 13.38 o 5 2 0 2665.38 3048.77 26.01 o 6 2 0 57.05 75.36 5.68 o 7 2 0 139.97 182.85 9.24 o 8 2 0 209.33 260.14 11.54 o 9 2 0 381.31 380.68 15.09 o 10 2 0 225.27 206.09 12.27 o 11 2 0 50.27 50.75 6.05 o 12 2 0 27.65 35.23 5.68 o 13 2 0 18.52 7.79 4.75 o 1 3 0 1366.82 1231.34 58.27 o 2 3 0 849.05 993.95 68.89 o 3 3 0 48.28 68.35 12.10 o 4 3 0 2275.86 2412.04 26.68 o 5 3 0 1563.67 1590.82 59.91 o 6 3 0 105.36 91.56 5.82 o 7 3 0 10.86 22.36 5.98 o 8 3 0 19.06 11.12 5.43 o 9 3 0 1169.51 1095.08 24.61 o 10 3 0 11.14 19.90 4.90 o 11 3 0 41.75 46.07 5.99 o 12 3 0 9.47 22.86 5.18 o 13 3 0 18.97 26.03 5.51 o 0 4 0 1694.66 1831.10 126.65 o 1 4 0 408.77 454.38 25.14 o 2 4 0 1976.78 1823.00 101.63 o 3 4 0 1430.01 1428.87 156.70 o 4 4 0 85.86 100.34 7.23 o 5 4 0 45.96 80.42 6.97 o 6 4 0 169.21 189.60 6.66 o 7 4 0 1367.97 1483.49 45.78 o 8 4 0 4.59 11.32 6.40 o 9 4 0 66.64 82.57 5.77 o 10 4 0 335.05 339.75 6.96 o 11 4 0 162.13 156.19 7.60 o 12 4 0 17.14 16.75 4.91 o 0 5 0 12276.65 15547.77 163.60 o 1 5 0 8344.33 8381.49 256.97 o 2 5 0 2878.91 2967.70 143.75 o 3 5 0 842.81 902.54 98.98 o 4 5 0 2921.59 3000.20 214.39 o 5 5 0 1811.85 2012.09 176.36 o 6 5 0 409.29 441.07 28.07 o 7 5 0 760.97 856.36 23.57 o 8 5 0 233.02 266.30 23.23 o 9 5 0 968.92 1034.49 76.35 o 10 5 0 257.45 274.55 15.98 o 11 5 0 139.24 107.06 15.47 o 12 5 0 137.79 125.46 15.10 o 0 6 0 433.45 463.70 12.11 o 1 6 0 17.91 54.06 6.65 o 2 6 0 649.15 643.32 34.87 o 3 6 0 422.72 483.55 46.12 o 4 6 0 0.39 33.75 11.49 o 5 6 0 1.25 20.48 6.72 o 6 6 0 105.11 120.32 9.22 o 7 6 0 512.13 479.42 39.68 o 8 6 0 22.16 23.12 6.58 o 9 6 0 307.95 321.44 12.08 o 10 6 0 116.25 107.84 10.34 o 11 6 0 31.55 34.13 9.94 o 12 6 0 0.19 3.74 6.28 o 0 7 0 420.83 408.65 9.91 o 1 7 0 1121.02 971.18 19.47 o 2 7 0 1670.79 1567.62 70.34 o 3 7 0 217.51 195.10 24.99 o 4 7 0 272.70 278.67 36.48 o 5 7 0 356.77 361.49 33.32 o 6 7 0 336.75 422.21 53.45 o 7 7 0 760.02 779.31 80.73 o 8 7 0 17.14 18.73 5.14 o 9 7 0 69.80 71.69 16.57 o 10 7 0 229.84 181.90 19.15 o 11 7 0 182.35 136.38 19.30 o 0 8 0 590.52 609.73 46.69 o 1 8 0 257.97 342.43 10.38 o 2 8 0 47.84 104.51 5.36 o 3 8 0 1.31 16.10 5.87 o 4 8 0 14.95 24.38 7.38 o 5 8 0 4.61 7.29 6.22 o 6 8 0 3.08 2.70 6.51 o 7 8 0 3.04 5.97 5.77 o 8 8 0 1.32 -1.33 4.75 o 9 8 0 90.92 85.28 10.54 o 10 8 0 18.47 19.93 5.48 o 0 9 0 219.04 168.03 8.45 o 1 9 0 293.15 292.97 11.03 o 2 9 0 626.02 574.51 9.41 o 3 9 0 380.32 298.27 22.39 o 4 9 0 235.02 291.56 35.52 o 5 9 0 422.80 471.82 50.89 o 6 9 0 551.29 639.07 50.29 o 7 9 0 519.58 565.33 66.26 o 8 9 0 66.89 58.47 5.81 o 9 9 0 78.77 65.40 12.10 o 10 9 0 220.78 189.71 37.36 o 0 10 0 136.39 129.00 12.37 o 1 10 0 222.20 208.21 8.32 o 2 10 0 346.71 392.90 20.26 o 3 10 0 52.67 74.81 10.50 o 4 10 0 117.99 106.38 7.26 o 5 10 0 259.79 294.76 31.31 o 6 10 0 327.46 394.37 37.89 o 7 10 0 347.64 355.38 32.88 o 8 10 0 95.73 103.45 13.14 o 9 10 0 177.58 140.68 26.28 o 0 11 0 185.01 225.56 12.37 o 1 11 0 196.74 197.90 18.25 o 2 11 0 174.97 152.15 6.56 o 3 11 0 158.55 201.25 28.00 o 4 11 0 93.59 149.76 30.45 o 5 11 0 80.75 134.10 23.63 o 6 11 0 37.85 46.86 12.65 o 7 11 0 2.51 -3.42 5.60 o 8 11 0 0.11 -1.05 8.37 o 0 12 0 172.63 178.83 17.83 o 1 12 0 167.12 174.49 9.05 o 2 12 0 173.21 163.26 7.20 o 3 12 0 42.04 53.06 10.91 o 4 12 0 58.09 99.44 22.60 o 5 12 0 100.09 111.10 17.55 o 6 12 0 78.31 73.95 6.62 o 0 13 0 2.07 -7.91 10.06 o 1 13 0 0.15 2.01 5.66 o 2 13 0 1.61 7.29 5.14 o 3 13 0 6.09 7.00 4.74 o 4 13 0 4.82 11.46 4.41 o -13 1 1 7.85 9.91 5.54 o -12 1 1 3.47 4.60 5.30 o -11 1 1 646.09 613.39 34.19 o -10 1 1 975.63 981.32 40.79 o -9 1 1 422.57 439.32 12.77 o -8 1 1 167.89 193.63 9.45 o -7 1 1 790.70 761.21 27.80 o -6 1 1 649.70 596.03 8.39 o -5 1 1 6186.54 7371.43 116.65 o -4 1 1 755.12 704.55 10.12 o -3 1 1 93.68 86.98 9.28 o -2 1 1 7061.09 9072.89 362.46 o -1 1 1 249.41 507.59 36.83 o 0 1 1 4252.51 2720.68 34.79 o 1 1 1 23.75 3.83 10.23 o 2 1 1 3961.11 4317.27 47.64 o 3 1 1 2411.84 2490.58 52.08 o 4 1 1 1900.54 1600.83 42.51 o 5 1 1 5.20 7.92 5.51 o 6 1 1 998.90 1093.44 31.77 o 7 1 1 1830.10 1771.26 57.59 o 8 1 1 12.15 11.44 7.82 o 9 1 1 269.57 227.35 8.51 o 10 1 1 146.42 138.36 8.27 o 11 1 1 117.00 105.80 7.40 o 12 1 1 230.28 189.72 10.36 o 13 1 1 20.70 16.24 6.67 o -13 2 1 17.54 20.11 5.03 o -12 2 1 5.84 -3.58 7.05 o -11 2 1 250.86 240.67 6.14 o -10 2 1 197.99 215.92 6.88 o -9 2 1 580.85 519.19 17.79 o -8 2 1 1.47 14.16 6.01 o -7 2 1 63.21 75.58 5.84 o -6 2 1 1991.06 1946.98 29.73 o -5 2 1 476.97 728.50 13.63 o -4 2 1 40.32 156.15 11.94 o -3 2 1 3.53 75.05 10.66 o -2 2 1 111.02 159.66 16.51 o -1 2 1 2295.34 1944.13 91.86 o 0 2 1 1238.56 1219.50 58.84 o 1 2 1 2903.56 2773.54 47.80 o 2 2 1 67.90 89.72 11.75 o 3 2 1 3932.11 4287.01 82.00 o 4 2 1 40.44 56.97 6.11 o 5 2 1 606.13 629.16 9.16 o 6 2 1 791.45 798.00 10.07 o 7 2 1 441.71 545.00 13.39 o 8 2 1 305.60 276.65 9.27 o 9 2 1 110.23 99.98 5.07 o 10 2 1 9.39 12.04 6.89 o 11 2 1 55.18 44.15 6.02 o 12 2 1 85.21 62.65 5.83 o -13 3 1 0.93 -4.54 6.17 o -12 3 1 0.56 1.18 5.62 o -11 3 1 26.66 35.87 6.49 o -10 3 1 249.92 242.36 6.74 o -9 3 1 11.17 16.06 5.57 o -8 3 1 7.18 0.98 6.58 o -7 3 1 318.94 305.17 9.41 o -6 3 1 78.81 87.97 5.50 o -5 3 1 1273.07 1538.02 62.91 o -4 3 1 2677.12 2840.90 81.37 o -3 3 1 834.30 1288.40 50.06 o -2 3 1 266.89 360.43 11.82 o -1 3 1 3645.79 3342.38 193.01 o 0 3 1 7908.06 8173.24 284.81 o 1 3 1 333.44 368.95 24.28 o 2 3 1 458.24 529.17 30.71 o 3 3 1 3.09 6.94 6.30 o 4 3 1 1.49 14.42 8.63 o 5 3 1 133.59 123.38 6.03 o 6 3 1 53.27 58.00 7.01 o 7 3 1 134.84 127.90 6.89 o 8 3 1 247.67 219.07 10.35 o 9 3 1 61.32 60.08 5.37 o 10 3 1 305.21 293.57 11.08 o 11 3 1 81.34 72.21 5.63 o 12 3 1 39.95 50.82 5.72 o -12 4 1 20.91 30.30 5.16 o -11 4 1 301.08 288.92 6.20 o -10 4 1 363.02 375.59 21.44 o -9 4 1 835.87 900.44 24.21 o -8 4 1 7.41 6.39 4.82 o -7 4 1 55.92 78.22 5.70 o -6 4 1 1557.27 1608.71 28.07 o -5 4 1 2225.93 2696.64 71.41 o -4 4 1 318.68 443.00 16.07 o -3 4 1 2005.84 1948.04 159.83 o -2 4 1 3682.06 3566.17 224.15 o -1 4 1 1804.58 1629.04 79.38 o 0 4 1 5996.95 5814.18 88.86 o 1 4 1 48.61 93.15 12.35 o 2 4 1 282.83 242.33 8.88 o 3 4 1 375.97 300.23 35.08 o 4 4 1 514.26 545.50 33.24 o 5 4 1 876.43 891.70 45.20 o 6 4 1 254.84 308.90 17.73 o 7 4 1 641.02 633.67 19.78 o 8 4 1 28.14 43.22 5.22 o 9 4 1 148.38 146.04 10.65 o 10 4 1 87.12 87.01 5.86 o 11 4 1 199.75 200.83 5.84 o 12 4 1 138.90 112.70 5.34 o -12 5 1 18.34 15.99 4.43 o -11 5 1 8.32 4.73 4.91 o -10 5 1 114.08 118.94 10.91 o -9 5 1 1.25 17.02 9.75 o -8 5 1 235.31 265.15 15.93 o -7 5 1 496.86 588.09 24.57 o -6 5 1 1.16 46.05 6.67 o -5 5 1 364.28 457.28 53.73 o -4 5 1 1312.87 1545.59 150.18 o -3 5 1 1241.20 1323.09 72.11 o -2 5 1 74.58 259.37 9.31 o -1 5 1 122.28 396.58 40.60 o 0 5 1 2108.96 1823.56 35.34 o 1 5 1 1404.24 1269.55 36.87 o 2 5 1 652.94 599.67 54.42 o 3 5 1 32.90 33.21 6.00 o 4 5 1 550.02 513.92 43.68 o 5 5 1 670.95 740.13 65.95 o 6 5 1 26.16 27.66 10.41 o 7 5 1 202.90 216.28 18.24 o 8 5 1 0.75 -4.42 5.25 o 9 5 1 36.61 32.67 6.32 o 10 5 1 507.08 474.35 23.52 o 11 5 1 48.07 45.87 7.19 o 12 5 1 1.17 -0.51 5.35 o -12 6 1 58.90 57.91 10.80 o -11 6 1 180.48 154.47 5.75 o -10 6 1 494.00 511.26 20.91 o -9 6 1 763.15 810.26 62.44 o -8 6 1 148.02 137.75 7.08 o -7 6 1 416.92 434.49 7.79 o -6 6 1 287.86 261.76 29.53 o -5 6 1 1177.67 1174.28 116.96 o -4 6 1 1321.61 1347.20 108.87 o -3 6 1 559.93 520.12 39.42 o -2 6 1 115.96 112.68 8.92 o -1 6 1 727.89 590.45 10.52 o 0 6 1 1608.40 1463.64 10.13 o 1 6 1 39.84 69.39 6.70 o 2 6 1 377.60 301.75 22.33 o 3 6 1 77.32 104.56 9.55 o 4 6 1 50.90 47.91 7.10 o 5 6 1 1349.41 1370.96 113.72 o 6 6 1 326.62 385.60 44.70 o 7 6 1 210.95 213.77 21.92 o 8 6 1 3.84 -1.04 6.21 o 9 6 1 209.75 203.42 19.14 o 10 6 1 258.17 239.47 13.66 o 11 6 1 168.93 153.86 16.86 o -11 7 1 16.78 8.50 5.08 o -10 7 1 36.69 32.23 5.04 o -9 7 1 325.78 299.27 31.78 o -8 7 1 0.45 -2.79 6.25 o -7 7 1 1.07 13.68 5.52 o -6 7 1 112.33 132.96 7.41 o -5 7 1 124.57 187.39 20.95 o -4 7 1 20.25 60.32 11.77 o -3 7 1 15.73 32.94 6.23 o -2 7 1 274.71 314.79 13.95 o -1 7 1 0.38 49.99 5.70 o 0 7 1 1.90 35.23 5.61 o 1 7 1 65.81 78.63 8.09 o 2 7 1 7.98 27.68 6.39 o 3 7 1 173.53 149.69 10.30 o 4 7 1 484.24 488.45 41.04 o 5 7 1 388.98 421.62 40.97 o 6 7 1 537.60 539.93 59.63 o 7 7 1 252.32 254.94 26.57 o 8 7 1 63.23 68.16 5.79 o 9 7 1 84.68 72.16 6.67 o 10 7 1 4.97 3.03 5.05 o 11 7 1 10.12 13.02 4.58 o -11 8 1 0.69 -5.70 5.70 o -10 8 1 19.36 16.97 4.42 o -9 8 1 5.39 -0.37 4.95 o -8 8 1 11.25 12.91 7.22 o -7 8 1 49.28 50.99 6.63 o -6 8 1 14.80 26.94 5.09 o -5 8 1 303.04 331.34 34.57 o -4 8 1 824.70 925.78 110.15 o -3 8 1 791.83 886.08 81.22 o -2 8 1 745.71 641.72 18.20 o -1 8 1 880.07 871.90 30.21 o 0 8 1 1743.71 1713.86 15.48 o 1 8 1 908.77 792.48 29.78 o 2 8 1 309.29 335.49 12.71 o 3 8 1 7.35 7.33 5.39 o 4 8 1 56.00 69.92 7.53 o 5 8 1 259.51 332.56 37.50 o 6 8 1 5.24 2.76 6.60 o 7 8 1 1.99 13.88 5.50 o 8 8 1 21.31 13.77 4.95 o 9 8 1 54.01 57.03 5.83 o 10 8 1 144.53 118.63 14.11 o -10 9 1 94.77 93.66 14.30 o -9 9 1 270.94 216.14 20.97 o -8 9 1 6.79 10.28 5.93 o -7 9 1 19.77 23.77 6.09 o -6 9 1 14.17 33.79 9.32 o -5 9 1 191.30 270.96 24.69 o -4 9 1 235.16 264.68 21.31 o -3 9 1 60.24 54.34 6.05 o -2 9 1 341.05 370.60 13.98 o -1 9 1 173.73 163.66 9.55 o 0 9 1 173.39 182.65 5.99 o 1 9 1 101.59 128.42 5.07 o 2 9 1 3.77 19.46 5.44 o 3 9 1 93.28 125.55 13.81 o 4 9 1 7.99 6.81 5.01 o 5 9 1 120.96 155.13 10.53 o 6 9 1 39.38 34.52 5.22 o 7 9 1 3.91 4.10 8.46 o 8 9 1 7.79 10.34 8.58 o 9 9 1 42.22 40.54 12.39 o -9 10 1 18.38 19.75 5.96 o -8 10 1 56.86 64.14 11.55 o -7 10 1 142.63 153.42 25.92 o -6 10 1 129.06 180.23 28.49 o -5 10 1 195.69 263.10 32.19 o -4 10 1 186.34 217.33 24.86 o -3 10 1 132.09 120.23 12.20 o -2 10 1 109.36 115.76 5.99 o -1 10 1 106.63 112.37 5.83 o 0 10 1 135.27 133.26 6.00 o 1 10 1 117.53 92.89 6.74 o 2 10 1 38.91 53.20 9.04 o 3 10 1 4.60 7.43 6.31 o 4 10 1 10.34 25.63 5.54 o 5 10 1 10.90 4.12 6.74 o 6 10 1 0.41 3.79 5.20 o 7 10 1 0.96 5.22 6.90 o 8 10 1 3.93 -1.62 6.76 o -8 11 1 27.61 33.83 4.88 o -7 11 1 134.78 137.12 19.44 o -6 11 1 163.87 196.31 27.54 o -5 11 1 347.58 393.34 54.42 o -4 11 1 534.07 634.35 69.23 o -3 11 1 414.74 484.24 64.60 o -2 11 1 666.67 652.05 16.72 o -1 11 1 649.80 617.73 18.54 o 0 11 1 765.37 727.64 33.62 o 1 11 1 529.77 531.90 22.21 o 2 11 1 315.31 277.68 17.17 o 3 11 1 89.59 97.40 13.59 o 4 11 1 226.52 289.92 39.84 o 5 11 1 384.68 435.30 67.15 o 6 11 1 169.18 156.70 18.96 o 7 11 1 87.12 74.92 12.71 o -6 12 1 43.52 49.37 15.75 o -5 12 1 19.38 35.60 10.85 o -4 12 1 6.95 4.02 5.43 o -3 12 1 10.86 17.81 8.00 o -2 12 1 0.53 2.16 5.41 o -1 12 1 6.43 1.97 9.73 o 0 12 1 5.35 9.55 5.95 o 1 12 1 15.75 24.03 5.76 o 2 12 1 19.40 12.06 5.86 o 3 12 1 40.50 48.09 11.35 o 4 12 1 6.16 -1.56 5.64 o 5 12 1 0.07 -4.03 7.51 o 6 12 1 0.25 0.49 7.13 o -4 13 1 62.34 64.27 7.84 o -3 13 1 36.20 32.44 11.12 o -2 13 1 70.75 68.15 7.00 o -1 13 1 63.67 65.05 8.66 o 0 13 1 83.26 89.62 14.18 o 1 13 1 50.80 51.27 5.88 o 2 13 1 19.83 18.45 7.28 o 3 13 1 4.81 9.82 5.45 o 4 13 1 18.02 26.79 7.57 o -13 0 2 109.69 110.99 7.69 o -12 0 2 527.52 534.25 44.83 o -11 0 2 1055.80 1088.92 58.07 o -10 0 2 156.70 149.96 14.31 o -9 0 2 138.70 150.95 9.40 o -8 0 2 2324.18 2401.05 130.67 o -7 0 2 2551.18 2876.33 44.17 o -6 0 2 402.97 578.23 49.02 o -5 0 2 9756.74 13756.44 547.94 o -2 0 2 5439.04 6276.52 51.25 o 3 0 2 2658.07 2188.31 77.52 o 4 0 2 3016.10 3054.99 175.10 o 5 0 2 8307.33 8827.88 514.89 o 6 0 2 3196.23 3368.52 135.79 o 7 0 2 1793.98 1783.57 79.66 o 8 0 2 146.60 174.62 18.25 o 9 0 2 2596.25 2606.76 86.11 o 10 0 2 3245.06 3448.14 149.94 o 11 0 2 990.44 900.26 52.22 o 12 0 2 470.35 389.13 33.75 o -13 1 2 15.26 17.86 5.35 o -12 1 2 89.28 78.41 7.96 o -11 1 2 107.78 100.59 5.59 o -10 1 2 16.76 16.31 7.12 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