#------------------------------------------------------------------------------ #$Date: 2013-08-28 13:42:33 +0300 (Wed, 28 Aug 2013) $ #$Revision: 88054 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/76/2237602.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_2237602_Fobs loop_ _publ_author_name 'W\"ohlert, Susanne' 'Jess, Inke' 'N\"ather, Christian' _publ_section_title ; catena-Poly[[[bis(methanol-\kO)bis(selenocyanato-\kN)manganese(II)]-\m-1,2-bis(pyridin-4-yl)ethane-\k^2^N:N'] 1,2-bis(pyridin-4-yl)ethane monosolvate] ; _journal_coeditor_code BT6898 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m223 _journal_volume 69 _journal_year 2013 _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 108.624 _cell_angle_gamma 90.000 _cell_length_a 19.1840 _cell_length_b 9.7854 _cell_length_c 17.3468 _exptl_crystal_F_000 1404.00 _reflns_d_resolution_high 0.8105 _[local]_cod_data_source_file bt6898Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Mn(NCSe)2(bpa)1(MeOH)2*(bpa)1 woe1070 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 216.83 _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 0 255.81 448.47 65.67 o 6 0 0 597.04 764.66 47.14 o 8 0 0 2887.71 2894.86 71.67 o 10 0 0 25286.99 24784.66 129.58 o 12 0 0 417.35 340.34 66.84 o 14 0 0 17722.80 17295.43 115.20 o 16 0 0 1576.08 1565.31 72.78 o 18 0 0 270.90 286.27 34.56 o 20 0 0 70.00 77.87 36.21 o 22 0 0 47.76 23.41 33.73 o 3 1 0 3157.41 3316.77 46.37 o 5 1 0 14368.69 14778.75 188.04 o 7 1 0 265.64 290.25 28.16 o 9 1 0 5978.41 5654.43 49.55 o 11 1 0 4530.29 4529.56 35.19 o 13 1 0 3700.66 3558.20 36.70 o 15 1 0 4073.48 4173.58 35.52 o 17 1 0 18.15 -7.27 30.94 o 19 1 0 647.35 614.65 31.98 o 21 1 0 80.20 83.81 19.97 o 0 2 0 1361.26 1531.28 69.91 o 4 2 0 1948.66 2331.98 36.74 o 6 2 0 26.69 55.03 30.70 o 8 2 0 11967.65 12216.91 89.60 o 10 2 0 71.88 70.00 28.19 o 12 2 0 10902.92 10398.13 91.90 o 14 2 0 768.41 707.75 32.07 o 16 2 0 1519.48 1524.19 32.63 o 18 2 0 20.58 46.06 30.34 o 20 2 0 76.22 123.51 28.34 o 22 2 0 770.50 613.66 28.07 o 1 3 0 651.91 719.11 61.47 o 3 3 0 16766.75 16600.50 153.05 o 5 3 0 8284.81 8682.31 46.08 o 7 3 0 41533.61 41968.42 295.29 o 9 3 0 10031.92 10133.82 64.95 o 11 3 0 18689.43 18787.13 202.78 o 13 3 0 713.35 768.52 26.31 o 15 3 0 65.31 96.31 30.22 o 17 3 0 2127.52 2204.77 35.66 o 19 3 0 13.36 43.11 40.93 o 21 3 0 657.61 666.64 39.11 o 0 4 0 7748.83 8450.31 68.48 o 2 4 0 166.81 476.24 52.18 o 4 4 0 23567.79 23858.38 271.72 o 6 4 0 738.30 695.64 29.20 o 8 4 0 1229.38 1309.49 25.10 o 10 4 0 5298.53 4946.42 34.31 o 12 4 0 121.21 118.66 26.02 o 14 4 0 2821.91 2584.44 31.60 o 16 4 0 45.63 95.69 29.17 o 18 4 0 462.93 476.43 28.41 o 20 4 0 459.61 409.42 24.60 o 1 5 0 3436.12 3449.31 34.28 o 3 5 0 885.76 989.46 25.19 o 5 5 0 32920.59 32993.23 219.54 o 7 5 0 40.10 72.97 34.58 o 9 5 0 9642.59 9740.32 36.79 o 11 5 0 1.10 10.54 22.65 o 13 5 0 63.90 120.95 28.12 o 15 5 0 724.05 711.21 26.61 o 17 5 0 48.18 50.14 28.97 o 19 5 0 636.79 645.26 29.99 o 0 6 0 6296.09 6348.51 51.39 o 2 6 0 495.84 515.07 28.86 o 4 6 0 3120.21 3115.01 27.13 o 6 6 0 2775.92 2710.61 40.41 o 8 6 0 1263.18 1215.71 55.98 o 10 6 0 824.57 793.80 32.01 o 12 6 0 2.84 24.69 35.49 o 14 6 0 1463.47 1525.89 26.94 o 16 6 0 93.47 86.41 22.09 o 18 6 0 667.87 663.09 24.09 o 1 7 0 694.70 694.32 30.91 o 3 7 0 8005.39 7858.69 32.72 o 5 7 0 11.95 27.77 23.37 o 7 7 0 12987.84 13080.32 58.32 o 9 7 0 77.60 98.66 22.07 o 11 7 0 181.79 251.41 26.12 o 13 7 0 343.48 254.96 23.82 o 15 7 0 32.21 -17.25 21.80 o 17 7 0 328.70 242.34 28.48 o 0 8 0 2735.53 2570.87 48.89 o 2 8 0 14.55 34.81 29.75 o 4 8 0 250.27 240.69 24.43 o 6 8 0 1555.94 1575.84 23.87 o 8 8 0 307.25 280.03 18.79 o 10 8 0 501.09 487.38 21.77 o 12 8 0 178.72 184.71 24.93 o 14 8 0 1.09 79.64 40.06 o 16 8 0 717.34 696.04 27.13 o 1 9 0 1267.93 1305.97 40.19 o 3 9 0 1285.34 1235.14 40.06 o 5 9 0 999.46 1193.28 27.31 o 7 9 0 377.26 332.31 21.69 o 9 9 0 461.19 511.19 38.00 o 11 9 0 117.71 117.53 29.23 o 13 9 0 82.72 123.70 24.81 o 0 10 0 1960.80 1905.38 44.65 o 2 10 0 180.61 193.08 22.74 o 4 10 0 773.84 815.75 30.15 o 6 10 0 211.88 213.21 29.54 o 8 10 0 23.73 49.74 19.18 o 10 10 0 350.96 223.66 19.67 o 12 10 0 73.97 96.68 30.07 o 1 11 0 119.94 144.42 23.69 o 3 11 0 242.28 208.43 24.19 o 5 11 0 305.64 293.07 17.92 o 7 11 0 16.03 32.91 29.45 o 9 11 0 122.56 91.33 22.80 o 0 12 0 0.46 -38.70 38.70 o 2 12 0 195.57 214.23 23.68 o -21 1 1 51.16 78.48 23.62 o -19 1 1 1372.05 1381.35 32.34 o -17 1 1 1692.30 1718.59 30.20 o -15 1 1 426.70 459.54 32.33 o -13 1 1 130.53 134.19 27.79 o -11 1 1 9425.36 8848.41 44.84 o -9 1 1 10132.29 9287.66 56.92 o -7 1 1 6304.81 5876.67 37.11 o -5 1 1 10392.23 10468.18 70.63 o -3 1 1 20084.24 22360.09 257.53 o -1 1 1 62.28 97.42 35.85 o 1 1 1 187.55 155.82 36.57 o 9 1 1 15834.47 15140.22 81.43 o 11 1 1 9.29 35.28 47.26 o 13 1 1 1263.70 1252.97 52.14 o 15 1 1 1721.94 1730.77 31.98 o 17 1 1 2190.34 2137.94 29.98 o 19 1 1 793.33 784.83 26.11 o 21 1 1 201.54 237.12 30.16 o -22 2 1 10.00 18.95 22.84 o -20 2 1 1.92 6.70 29.76 o -18 2 1 245.10 253.08 29.71 o -16 2 1 172.32 209.16 30.15 o -14 2 1 3665.26 3763.92 29.59 o -12 2 1 711.25 761.74 25.78 o -10 2 1 5280.53 5432.16 39.76 o -8 2 1 245.80 576.55 116.61 o -6 2 1 376.03 333.61 23.79 o -4 2 1 31078.30 32088.00 209.74 o -2 2 1 17236.30 18846.71 98.00 o 2 2 1 897.99 1017.15 31.47 o 4 2 1 17552.28 18010.81 84.08 o 6 2 1 3471.77 3905.34 43.96 o 8 2 1 287.25 385.51 29.55 o 10 2 1 282.65 309.72 28.83 o 12 2 1 2090.33 2262.95 34.38 o 14 2 1 1719.66 1830.11 34.24 o 16 2 1 1429.34 1592.53 44.54 o 18 2 1 123.25 153.62 24.02 o 20 2 1 71.85 73.92 27.03 o -21 3 1 10.92 -7.12 20.96 o -19 3 1 592.41 513.72 26.30 o -17 3 1 356.25 322.24 28.14 o -15 3 1 167.31 130.69 23.41 o -13 3 1 175.97 192.62 26.22 o -11 3 1 633.78 767.29 50.14 o -9 3 1 10273.53 9797.77 50.36 o -7 3 1 2186.82 2848.05 272.67 o -5 3 1 18946.79 18655.56 58.50 o -3 3 1 5360.88 5344.34 74.26 o -1 3 1 7011.08 6919.53 51.48 o 1 3 1 428.03 557.78 47.35 o 3 3 1 5364.44 5106.33 104.13 o 5 3 1 19687.45 20012.65 56.64 o 7 3 1 324.28 209.64 41.20 o 9 3 1 261.75 259.41 29.69 o 11 3 1 359.47 396.84 28.47 o 13 3 1 1214.61 1118.88 35.82 o 15 3 1 107.61 100.16 31.51 o 17 3 1 704.99 635.26 25.90 o 19 3 1 527.61 453.72 26.62 o 21 3 1 198.33 164.72 24.50 o -20 4 1 71.84 66.45 26.12 o -18 4 1 171.38 328.29 75.91 o -16 4 1 382.66 437.54 25.91 o -14 4 1 1428.89 1463.25 26.84 o -12 4 1 1111.25 1147.34 26.51 o -10 4 1 4380.29 4403.83 30.85 o -8 4 1 637.63 806.77 22.20 o -6 4 1 498.06 606.24 25.39 o -4 4 1 14429.40 15645.56 97.72 o -2 4 1 45675.51 46746.18 129.11 o 0 4 1 7084.22 6901.94 58.66 o 2 4 1 5663.40 5358.36 34.87 o 4 4 1 83.83 183.21 27.91 o 6 4 1 34.91 70.06 28.15 o 8 4 1 4043.79 4402.78 45.52 o 10 4 1 885.90 819.21 27.72 o 12 4 1 10094.37 10282.89 121.87 o 14 4 1 2626.43 2813.33 31.91 o 16 4 1 828.62 855.39 24.14 o 18 4 1 98.49 92.70 25.54 o 20 4 1 2.40 30.51 21.63 o -19 5 1 4.73 28.24 25.58 o -17 5 1 57.84 92.66 27.35 o -15 5 1 395.88 363.80 22.83 o -13 5 1 263.85 235.57 24.58 o -11 5 1 85.19 180.58 24.93 o -9 5 1 264.56 516.51 80.29 o -7 5 1 4094.17 4287.55 79.00 o -3 5 1 2314.04 2460.77 51.18 o -1 5 1 4.33 38.06 36.36 o 1 5 1 1476.98 1504.34 33.58 o 3 5 1 1791.62 1845.61 69.88 o 5 5 1 288.46 511.22 84.37 o 7 5 1 106.27 78.34 24.50 o 9 5 1 0.34 -8.28 27.87 o 11 5 1 200.10 206.90 21.34 o 13 5 1 107.30 131.71 23.26 o 15 5 1 64.20 81.54 27.39 o 17 5 1 16.09 58.60 23.49 o 19 5 1 19.65 -6.75 34.17 o -18 6 1 239.06 220.77 27.60 o -16 6 1 26.64 52.78 27.00 o -14 6 1 1111.68 1140.63 37.77 o -12 6 1 47.45 123.14 35.01 o -10 6 1 1300.61 1281.60 39.51 o -8 6 1 238.99 185.25 26.39 o -6 6 1 51.40 296.96 73.05 o -4 6 1 4512.20 4701.36 86.64 o -2 6 1 1119.42 1065.53 30.02 o 0 6 1 2434.44 2444.96 35.38 o 2 6 1 8275.93 8206.94 74.11 o 4 6 1 9.00 65.82 25.94 o 6 6 1 286.29 389.08 27.23 o 8 6 1 1363.63 1280.97 26.09 o 10 6 1 3273.76 3162.57 31.42 o 12 6 1 2077.53 1968.07 23.84 o 14 6 1 359.20 415.44 22.48 o 16 6 1 355.40 463.28 23.88 o 18 6 1 141.55 105.99 24.44 o -17 7 1 18.09 26.86 22.60 o -15 7 1 0.07 53.69 29.03 o -13 7 1 3.12 49.77 48.28 o -11 7 1 492.08 583.08 30.98 o -9 7 1 91.20 182.86 27.83 o -7 7 1 216.15 741.02 211.50 o -5 7 1 503.17 496.46 26.06 o -3 7 1 101.56 326.49 31.16 o -1 7 1 48.79 115.29 51.97 o 1 7 1 24.48 53.62 27.56 o 3 7 1 2376.55 2194.29 63.51 o 5 7 1 952.48 862.50 45.12 o 7 7 1 61.35 108.73 36.86 o 9 7 1 632.20 689.70 25.95 o 11 7 1 121.13 181.34 25.90 o 13 7 1 8.56 51.41 26.25 o 15 7 1 273.74 250.68 23.10 o 17 7 1 30.96 69.60 27.64 o -16 8 1 4.54 64.99 27.86 o -14 8 1 5.59 45.40 22.42 o -12 8 1 176.97 224.81 21.10 o -10 8 1 482.82 510.60 20.63 o -8 8 1 43.46 20.80 32.17 o -6 8 1 84.29 91.51 40.71 o -4 8 1 496.37 574.12 29.44 o -2 8 1 102.43 150.44 60.28 o 0 8 1 1118.54 1219.08 28.64 o 2 8 1 170.90 239.09 33.19 o 4 8 1 324.19 383.15 42.94 o 6 8 1 22.72 80.67 36.98 o 8 8 1 490.07 530.53 23.48 o 10 8 1 103.59 147.51 23.17 o 12 8 1 176.66 232.46 33.38 o 14 8 1 22.40 25.13 25.40 o 16 8 1 176.58 155.89 25.18 o -15 9 1 1.15 35.90 22.51 o -13 9 1 2.09 32.08 23.96 o -11 9 1 185.04 209.85 20.14 o -9 9 1 272.47 324.55 20.66 o -7 9 1 87.95 63.77 19.19 o -5 9 1 3.59 52.45 32.87 o -3 9 1 15.06 8.46 23.53 o -1 9 1 917.05 859.17 90.27 o 1 9 1 206.30 237.69 29.17 o 3 9 1 1823.59 1681.39 40.59 o 5 9 1 144.31 164.49 24.56 o 7 9 1 299.99 322.20 22.78 o 9 9 1 24.76 68.66 20.89 o 11 9 1 136.51 126.70 22.09 o 13 9 1 31.75 108.35 28.35 o -12 10 1 18.56 67.04 19.57 o -10 10 1 2.60 61.94 20.26 o -8 10 1 6.15 30.37 18.98 o -6 10 1 33.19 112.05 18.18 o -4 10 1 67.84 65.43 21.40 o -2 10 1 401.43 456.52 26.55 o 0 10 1 96.01 93.99 23.55 o 2 10 1 0.69 -4.15 22.06 o 4 10 1 41.89 52.63 23.29 o 6 10 1 151.79 127.16 23.32 o 8 10 1 0.17 6.62 29.37 o 10 10 1 10.66 44.00 18.93 o 12 10 1 2.47 7.86 24.23 o -9 11 1 188.31 205.95 25.62 o -7 11 1 2.71 15.91 19.74 o -5 11 1 29.56 57.57 18.88 o -3 11 1 62.53 77.51 23.05 o -1 11 1 8.76 31.17 27.87 o 1 11 1 64.24 90.95 42.55 o 3 11 1 6.43 23.79 23.49 o 5 11 1 159.09 141.79 23.61 o 7 11 1 25.33 21.64 32.30 o -2 12 1 42.25 5.20 19.20 o 0 12 1 5.38 64.59 19.74 o -22 0 2 438.22 411.43 34.24 o -20 0 2 134.34 146.85 29.16 o -18 0 2 12.41 8.84 30.52 o -16 0 2 4806.86 4688.46 114.00 o -14 0 2 2519.42 2731.30 30.28 o -12 0 2 31960.19 32270.47 417.65 o -10 0 2 212.42 209.99 27.47 o -8 0 2 18915.20 19957.44 161.05 o -6 0 2 28105.32 28728.27 277.16 o -4 0 2 604.90 764.60 42.39 o -2 0 2 31645.91 37663.29 98.24 o 0 0 2 10593.03 11469.02 587.43 o 2 0 2 1271.61 1322.48 70.57 o 4 0 2 1330.69 1307.89 88.65 o 6 0 2 7450.37 6845.78 69.46 o 8 0 2 18479.69 18681.25 129.11 o 10 0 2 2981.76 2903.73 79.10 o 12 0 2 28670.03 28556.67 150.82 o 14 0 2 427.46 393.53 46.32 o 16 0 2 686.82 703.81 49.87 o 18 0 2 808.73 775.34 52.34 o 20 0 2 7.68 -3.23 33.15 o -21 1 2 330.23 438.85 29.09 o -19 1 2 43.11 81.94 22.09 o -17 1 2 415.14 517.45 27.37 o -15 1 2 985.43 974.46 26.11 o -13 1 2 770.19 700.04 27.03 o -11 1 2 11666.85 11600.73 185.52 o -9 1 2 1363.95 1330.57 63.22 o -7 1 2 10397.32 10353.33 55.86 o -5 1 2 8088.82 8846.51 36.53 o -3 1 2 47016.93 52573.95 689.25 o -1 1 2 19034.67 22295.21 258.83 o 1 1 2 11251.06 11635.26 88.07 o 5 1 2 1318.87 1518.12 64.23 o 7 1 2 11854.74 11899.34 84.25 o 9 1 2 249.13 248.46 45.04 o 11 1 2 2975.36 2902.48 51.32 o 13 1 2 348.05 405.75 33.98 o 15 1 2 239.38 226.96 33.34 o 17 1 2 132.90 201.39 28.98 o 19 1 2 2.05 2.60 30.06 o 21 1 2 166.38 202.57 26.71 o -22 2 2 32.64 49.33 23.36 o -20 2 2 164.96 207.24 29.10 o -18 2 2 460.93 447.83 25.32 o -16 2 2 100.56 137.88 22.94 o -14 2 2 11471.74 11252.93 62.21 o -12 2 2 38.40 63.81 25.80 o -10 2 2 21456.45 21148.96 184.01 o -8 2 2 1295.88 1082.91 23.52 o -6 2 2 8499.90 8659.18 66.13 o -4 2 2 6655.42 7064.17 79.55 o 2 2 2 3602.36 3755.18 35.91 o 4 2 2 35544.90 34932.09 126.29 o 6 2 2 51.87 49.14 34.30 o 8 2 2 1973.81 1991.92 35.89 o 10 2 2 16216.73 15664.49 155.07 o 12 2 2 2059.90 1937.40 40.38 o 14 2 2 9209.51 9300.77 38.75 o 16 2 2 611.22 622.98 27.90 o 18 2 2 837.19 824.00 28.58 o 20 2 2 764.74 630.60 29.06 o -21 3 2 26.69 108.34 28.86 o -19 3 2 1842.76 1948.37 44.02 o -17 3 2 516.38 587.88 25.38 o -15 3 2 330.75 305.75 25.38 o -13 3 2 792.63 793.98 26.92 o -11 3 2 11.98 42.03 25.02 o -9 3 2 5680.34 5176.10 94.42 o -7 3 2 51.08 109.72 21.64 o -5 3 2 22140.05 21691.57 156.01 o -3 3 2 4586.73 4917.08 129.48 o -1 3 2 2648.33 2566.22 35.94 o 1 3 2 45810.05 47054.35 123.59 o 3 3 2 595.69 581.61 27.08 o 5 3 2 29214.06 28007.54 94.12 o 7 3 2 3229.67 3387.37 35.27 o 9 3 2 2620.14 2765.28 31.64 o 11 3 2 2799.06 3000.80 52.62 o 13 3 2 209.15 215.65 26.32 o 15 3 2 2649.77 2795.88 36.99 o 17 3 2 27.03 9.85 29.55 o 19 3 2 1032.55 1084.96 26.49 o -20 4 2 310.35 256.38 27.90 o -18 4 2 464.36 431.40 24.82 o -16 4 2 816.05 750.97 32.79 o -14 4 2 10.46 58.44 23.04 o -12 4 2 3095.50 2998.89 29.32 o -8 4 2 8759.12 8452.03 37.60 o -6 4 2 7319.72 7144.58 48.57 o -4 4 2 2103.81 2181.12 26.96 o -2 4 2 3437.89 2914.98 106.09 o 0 4 2 250.76 307.21 48.15 o 2 4 2 10917.21 10552.91 150.50 o 4 4 2 9078.10 8837.14 88.43 o 6 4 2 35.98 108.75 25.30 o 8 4 2 9026.40 8522.62 54.13 o 10 4 2 62.74 130.18 26.12 o 12 4 2 671.78 598.69 25.29 o 14 4 2 1144.38 1331.55 29.78 o 16 4 2 91.74 114.78 26.93 o 18 4 2 381.86 356.17 23.78 o 20 4 2 0.21 57.05 24.14 o -21 5 2 791.11 670.58 38.73 o -19 5 2 2.43 30.01 26.85 o -17 5 2 2239.79 2041.33 25.53 o -15 5 2 155.85 243.55 24.26 o -13 5 2 398.66 382.94 24.14 o -11 5 2 4315.77 4512.94 29.48 o -9 5 2 208.86 224.40 22.31 o -7 5 2 25301.75 25066.24 108.64 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