#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/71/2217191.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_2217191_Fobs loop_ _publ_author_name 'Song, Ah-Ran' 'Hwang, In-Chul' 'Ha, Kwang' _publ_section_title ; catena-Poly[[[aquamanganese(II)]-di-\m-sulfato-[aquamanganese(II)]-\m-N,N,N',N'-tetrakis(2-pyridylmethyl)hexane-1,6-diamine] hexahydrate] ; _journal_coeditor_code LN2016 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m44 _journal_volume 64 _journal_year 2008 _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 99.888 _cell_angle_gamma 90.000 _cell_length_a 20.9098 _cell_length_b 12.5820 _cell_length_c 15.7524 _exptl_crystal_F_000 1936.00 _reflns_d_resolution_high 0.7992 _[local]_cod_data_source_file ln2016Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Mn(tphn)SO4' _shelx_refln_list_code 4 _shelx_f_calc_maximum 603.10 _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 26970.73 31570.08 313.86 o 4 0 0 70.25 76.18 44.53 o 6 0 0 17493.26 18131.86 343.16 o 8 0 0 50857.13 51279.31 952.74 o 10 0 0 41418.44 40778.86 942.58 o 12 0 0 46.22 209.24 164.55 o 14 0 0 6646.62 6396.96 483.48 o 16 0 0 3126.08 3150.74 422.54 o 18 0 0 15664.14 13346.47 753.66 o 20 0 0 2141.10 2321.92 448.95 o 22 0 0 91.13 99.54 264.09 o 24 0 0 4.63 426.60 270.18 o 1 1 0 464.92 516.14 33.90 o 3 1 0 12545.28 13839.29 234.51 o 5 1 0 1505.11 1944.70 124.85 o 7 1 0 32680.11 32542.91 508.28 o 9 1 0 13688.50 13402.49 306.03 o 11 1 0 779.50 794.00 110.23 o 13 1 0 1720.80 1690.77 174.60 o 15 1 0 163.61 213.87 142.20 o 17 1 0 823.79 877.02 197.55 o 19 1 0 66.85 259.34 168.23 o 21 1 0 109.77 656.15 314.87 o 23 1 0 11.99 -10.85 188.54 o 25 1 0 295.77 540.19 274.25 o 0 2 0 153312.06 165395.84 1058.58 o 2 2 0 3687.45 3529.32 108.13 o 4 2 0 54012.04 55525.23 592.29 o 6 2 0 11804.27 12232.95 315.66 o 8 2 0 7690.99 7966.73 289.47 o 10 2 0 18408.17 17524.82 764.83 o 12 2 0 5760.21 5734.81 249.11 o 14 2 0 1238.96 1433.95 178.74 o 16 2 0 636.99 695.67 153.62 o 18 2 0 8906.11 8967.11 455.53 o 20 2 0 4174.74 4255.84 589.11 o 22 2 0 191.89 480.98 223.33 o 24 2 0 17.77 258.10 190.34 o 1 3 0 33149.26 35036.36 342.96 o 3 3 0 41673.75 43127.18 546.45 o 5 3 0 1385.87 1106.26 99.21 o 7 3 0 2778.34 2570.19 183.00 o 9 3 0 6518.80 6136.83 277.37 o 11 3 0 142.41 249.49 175.72 o 13 3 0 3539.37 3929.65 278.72 o 15 3 0 2279.64 3018.90 237.58 o 17 3 0 3292.42 3333.00 267.69 o 19 3 0 565.33 542.39 310.81 o 21 3 0 1021.28 1075.20 224.04 o 23 3 0 3.66 582.63 238.28 o 25 3 0 22.64 229.69 217.33 o 0 4 0 7316.30 7258.22 254.24 o 2 4 0 5062.95 4898.49 153.22 o 4 4 0 13433.97 13173.66 294.04 o 6 4 0 81.43 110.52 60.97 o 8 4 0 10358.64 10923.07 376.00 o 10 4 0 14346.46 14062.40 452.36 o 12 4 0 205.14 346.06 144.68 o 14 4 0 6120.79 6146.45 351.50 o 16 4 0 5.66 56.88 243.77 o 18 4 0 6890.64 6579.79 684.59 o 20 4 0 4644.47 4970.63 383.97 o 22 4 0 846.75 1200.35 226.19 o 24 4 0 649.84 1088.61 307.75 o 1 5 0 6539.71 6257.96 134.33 o 3 5 0 3839.71 3579.01 150.54 o 5 5 0 1312.61 1252.31 130.15 o 7 5 0 4196.43 5423.33 231.44 o 9 5 0 6092.38 5956.84 257.36 o 11 5 0 7600.43 6985.55 365.30 o 13 5 0 9017.37 9214.68 433.82 o 15 5 0 1669.84 1670.87 250.13 o 17 5 0 3137.76 3136.44 272.92 o 19 5 0 1423.54 1247.91 231.17 o 21 5 0 1252.46 1661.99 252.40 o 23 5 0 324.86 436.76 351.44 o 0 6 0 47367.86 49051.02 801.53 o 2 6 0 10070.78 11143.40 256.88 o 4 6 0 18273.77 16778.99 304.57 o 6 6 0 6402.68 6005.34 181.97 o 8 6 0 6198.05 6049.57 206.67 o 10 6 0 4038.48 4325.82 206.81 o 12 6 0 8719.94 8143.05 276.94 o 14 6 0 8556.45 8166.86 299.31 o 16 6 0 2552.99 2351.40 234.99 o 18 6 0 153.55 215.98 195.52 o 20 6 0 36.42 34.44 222.44 o 22 6 0 359.69 849.70 270.42 o 1 7 0 2186.83 2280.36 165.06 o 3 7 0 673.10 1045.82 95.73 o 5 7 0 2548.51 2946.21 164.55 o 7 7 0 695.19 941.46 126.24 o 9 7 0 4814.79 4635.82 260.80 o 11 7 0 1619.01 1499.52 201.68 o 13 7 0 202.00 496.34 141.33 o 15 7 0 161.89 374.54 137.81 o 17 7 0 874.86 1028.82 215.93 o 19 7 0 855.05 926.72 218.73 o 21 7 0 2.34 159.45 169.21 o 23 7 0 74.57 701.63 282.46 o 0 8 0 8177.00 7926.90 382.06 o 2 8 0 655.78 549.32 115.67 o 4 8 0 8734.09 8539.65 333.83 o 6 8 0 5650.19 5175.72 212.28 o 8 8 0 2821.87 2847.51 196.20 o 10 8 0 5411.57 4964.49 248.13 o 12 8 0 5567.14 5057.69 260.08 o 14 8 0 12073.55 10965.18 374.65 o 16 8 0 5227.19 5061.34 313.03 o 18 8 0 1321.80 1402.38 236.12 o 20 8 0 6.52 303.36 229.19 o 22 8 0 1950.90 2335.82 400.57 o 1 9 0 1547.92 1575.63 169.05 o 3 9 0 1616.02 1306.56 157.24 o 5 9 0 511.42 470.95 142.20 o 7 9 0 320.23 446.18 123.73 o 9 9 0 576.79 374.23 145.67 o 11 9 0 10.94 143.73 104.22 o 13 9 0 2998.87 2773.80 246.29 o 15 9 0 133.51 -2.52 131.00 o 17 9 0 50.62 559.56 191.27 o 19 9 0 89.87 465.61 191.33 o 21 9 0 275.15 1036.03 309.63 o 0 10 0 1837.85 1803.93 278.39 o 2 10 0 13.11 -3.76 96.65 o 4 10 0 2313.24 2482.02 242.87 o 6 10 0 3162.25 3425.45 288.79 o 8 10 0 341.33 475.67 166.40 o 10 10 0 41.95 220.68 138.46 o 12 10 0 2923.67 3203.06 307.44 o 14 10 0 2344.39 2741.90 307.69 o 16 10 0 1161.91 1349.30 288.90 o 18 10 0 656.59 778.04 414.41 o 1 11 0 2662.89 2506.38 234.47 o 3 11 0 1671.86 1481.50 201.65 o 5 11 0 2559.15 2462.05 273.16 o 7 11 0 921.65 1077.51 205.44 o 9 11 0 1054.86 1191.37 221.02 o 11 11 0 829.28 885.64 205.83 o 13 11 0 971.56 1205.65 225.28 o 15 11 0 3437.44 3390.54 446.53 o 17 11 0 891.07 1155.88 414.41 o 0 12 0 4015.87 4123.68 409.91 o 2 12 0 1717.31 1705.82 216.26 o 4 12 0 5482.26 5264.51 368.09 o 6 12 0 2032.34 2461.26 288.48 o 8 12 0 1400.35 1399.09 268.48 o 10 12 0 2054.84 2321.22 405.87 o 12 12 0 1335.73 2061.33 314.45 o 14 12 0 2785.26 2530.00 410.35 o 16 12 0 915.84 656.15 461.13 o 1 13 0 251.65 528.70 155.93 o 3 13 0 2224.70 2150.30 282.45 o 5 13 0 1658.89 1677.63 264.89 o 7 13 0 852.68 1093.11 204.83 o 9 13 0 6.26 446.61 153.45 o 11 13 0 2568.05 3450.73 347.07 o 13 13 0 1552.85 1742.07 354.04 o 0 14 0 1154.20 1232.71 297.08 o 2 14 0 3119.30 2884.23 330.05 o 4 14 0 844.02 1205.20 224.11 o 6 14 0 270.49 670.53 287.32 o 8 14 0 1344.68 1786.61 272.34 o 10 14 0 1367.14 1667.35 277.56 o 1 15 0 91.45 523.34 171.22 o 3 15 0 2302.82 2306.74 306.30 o 5 15 0 1800.10 1951.76 303.47 o 7 15 0 876.45 1675.95 265.27 o -25 1 1 151.39 559.87 233.67 o -23 1 1 959.63 1377.04 316.09 o -21 1 1 1104.23 1179.26 302.16 o -19 1 1 5743.53 6123.90 362.85 o -17 1 1 1051.95 1447.45 203.72 o -15 1 1 1484.07 1826.34 232.82 o -13 1 1 4257.12 4245.10 265.18 o -11 1 1 74.16 85.76 66.37 o -9 1 1 9882.27 9263.14 238.30 o -7 1 1 2843.09 3332.90 131.19 o -5 1 1 3788.98 3974.10 204.16 o -3 1 1 5492.31 5429.36 95.52 o -1 1 1 124599.39 135704.33 1304.08 o 1 1 1 39911.76 43291.26 412.83 o 3 1 1 3030.69 3105.98 131.29 o 5 1 1 288.58 514.50 90.29 o 7 1 1 45.63 15.36 69.10 o 9 1 1 49217.29 53024.77 653.49 o 11 1 1 2744.91 2747.22 193.06 o 13 1 1 1462.15 1565.91 179.80 o 15 1 1 1236.75 1175.37 333.15 o 17 1 1 5643.34 5746.80 389.79 o 19 1 1 3387.48 3268.48 360.55 o 21 1 1 74.94 450.98 280.34 o 25 1 1 111.51 262.12 267.46 o -24 2 1 154.12 326.95 332.14 o -22 2 1 0.20 135.78 185.08 o -20 2 1 397.15 503.80 167.59 o -18 2 1 1527.66 1595.91 230.22 o -16 2 1 37.08 106.73 122.98 o -14 2 1 2351.99 2941.37 206.92 o -12 2 1 3403.47 4087.93 213.40 o -10 2 1 546.34 819.25 133.25 o -8 2 1 0.61 47.02 69.39 o -6 2 1 1083.80 1181.37 92.91 o -4 2 1 76.93 118.56 33.82 o -2 2 1 16570.15 18539.55 170.15 o 0 2 1 1121.48 1104.77 40.92 o 2 2 1 10909.39 11055.11 226.11 o 4 2 1 482.50 427.76 89.08 o 6 2 1 6626.99 6545.03 255.58 o 8 2 1 370.33 455.98 113.38 o 10 2 1 743.82 827.67 156.43 o 12 2 1 145.18 285.96 89.94 o 14 2 1 2248.11 2569.40 227.39 o 16 2 1 671.46 832.05 167.93 o 18 2 1 10.78 84.96 166.89 o 20 2 1 827.87 769.54 233.12 o 22 2 1 52.84 -93.45 249.87 o 24 2 1 6.09 397.22 236.37 o -25 3 1 183.17 600.24 363.63 o -23 3 1 4453.64 4429.01 492.39 o -21 3 1 44.83 224.55 183.26 o -19 3 1 10357.10 9466.32 424.53 o -17 3 1 6.14 68.61 90.18 o -15 3 1 6516.51 6259.28 285.29 o -13 3 1 9252.66 8563.70 368.16 o -11 3 1 7357.82 7051.34 421.52 o -9 3 1 24788.12 25559.65 516.29 o -7 3 1 2565.88 2612.71 132.62 o -5 3 1 18276.64 19316.46 257.62 o -3 3 1 23639.97 25504.02 267.69 o -1 3 1 67471.80 70542.74 531.92 o 1 3 1 11587.02 11576.68 184.00 o 3 3 1 2186.17 2179.46 120.22 o 5 3 1 676.18 700.55 91.63 o 7 3 1 904.54 791.40 128.42 o 9 3 1 18367.95 18807.21 498.25 o 11 3 1 1457.39 1843.75 222.99 o 13 3 1 9763.00 8582.23 407.95 o 15 3 1 8.05 121.70 115.25 o 17 3 1 3917.96 3854.84 295.55 o 19 3 1 8852.72 7460.54 465.40 o 21 3 1 163.39 404.25 280.34 o 23 3 1 531.14 1428.09 412.38 o -24 4 1 52.05 448.55 258.26 o -22 4 1 28.96 82.16 240.72 o -20 4 1 117.45 401.42 181.13 o -18 4 1 3162.11 3359.98 301.24 o -16 4 1 14.73 -18.12 104.80 o -14 4 1 3792.34 3973.42 228.13 o -12 4 1 1380.46 1055.85 154.58 o -10 4 1 3517.89 3546.82 185.32 o -8 4 1 70.52 -13.97 59.21 o -6 4 1 7.13 43.98 41.22 o -4 4 1 1721.94 1782.47 85.58 o -2 4 1 28536.07 29297.47 320.67 o 0 4 1 8279.73 7956.77 136.83 o 2 4 1 686.92 909.06 89.63 o 4 4 1 1286.27 1628.72 127.96 o 6 4 1 15515.13 18035.31 366.64 o 8 4 1 9026.69 8355.37 349.95 o 10 4 1 3516.65 3916.89 269.32 o 12 4 1 1399.11 1210.47 217.40 o 14 4 1 5684.36 5550.50 346.75 o 16 4 1 823.23 975.09 357.53 o 18 4 1 990.22 1162.62 196.74 o 20 4 1 1271.79 1200.57 390.03 o 22 4 1 157.89 415.95 215.48 o 24 4 1 174.80 393.53 271.48 o -23 5 1 1639.24 1985.10 351.50 o -21 5 1 16.90 580.01 155.37 o -19 5 1 2432.64 2516.05 288.02 o -17 5 1 524.85 453.88 162.23 o -15 5 1 2524.02 2890.93 207.87 o -13 5 1 9805.92 9198.23 289.70 o -11 5 1 282.26 367.41 100.93 o -9 5 1 6493.07 6425.28 192.97 o -7 5 1 1380.43 1471.37 101.01 o -5 5 1 52838.34 56796.20 548.85 o -3 5 1 1604.01 1611.02 103.55 o -1 5 1 42622.75 44111.66 374.79 o 1 5 1 52441.11 53427.60 535.62 o 3 5 1 141.76 154.64 62.17 o 5 5 1 10779.66 10419.46 293.27 o 7 5 1 3502.65 3467.69 203.46 o 9 5 1 36096.55 37326.98 730.07 o 11 5 1 401.33 511.24 150.26 o 13 5 1 14436.84 12674.07 674.43 o 15 5 1 969.19 1005.36 228.42 o 17 5 1 9.76 97.08 159.34 o 19 5 1 1598.95 1822.19 483.48 o 21 5 1 743.49 1296.56 431.68 o 23 5 1 911.22 1286.71 265.57 o -22 6 1 154.62 505.83 359.56 o -20 6 1 116.57 310.95 237.68 o -18 6 1 1862.05 2041.39 435.74 o -16 6 1 126.07 182.38 130.65 o -14 6 1 794.60 789.56 126.42 o -12 6 1 63.77 140.42 75.42 o -10 6 1 2011.73 2270.03 146.58 o -8 6 1 1083.48 1253.67 109.29 o -6 6 1 4423.32 4852.56 147.37 o -4 6 1 15.04 175.04 68.29 o -2 6 1 2546.14 2462.84 109.31 o 0 6 1 4338.55 3891.28 170.85 o 2 6 1 1078.60 1081.44 116.86 o 4 6 1 5588.43 5734.88 236.95 o 6 6 1 149.00 217.62 95.00 o 8 6 1 7063.30 6592.84 283.20 o 10 6 1 2065.27 1957.73 203.51 o 12 6 1 329.73 349.79 129.62 o 14 6 1 2292.76 2501.47 262.20 o 16 6 1 1.01 77.58 157.76 o 18 6 1 2970.88 3005.17 365.08 o 20 6 1 581.36 688.65 377.85 o 22 6 1 14.48 314.35 253.28 o -23 7 1 561.21 1271.21 308.80 o -21 7 1 98.55 478.49 182.71 o -19 7 1 600.07 953.85 197.60 o -17 7 1 509.07 556.98 176.92 o -15 7 1 7738.70 7090.39 307.02 o -13 7 1 4385.10 4486.24 245.53 o -11 7 1 720.71 601.52 126.62 o -9 7 1 1868.90 1748.24 160.57 o -7 7 1 3847.52 4067.08 194.65 o -5 7 1 14426.48 14100.18 307.40 o -3 7 1 5137.03 4845.35 172.20 o -1 7 1 1861.76 2381.24 165.55 o 1 7 1 920.58 884.20 73.64 o 3 7 1 1292.70 1056.11 130.29 o 5 7 1 655.84 377.56 118.58 o 7 7 1 711.14 746.44 137.95 o 9 7 1 6411.25 6161.53 289.74 o 11 7 1 3402.69 3565.14 272.87 o 13 7 1 9863.32 8964.10 383.28 o 15 7 1 7229.43 6864.94 365.93 o 17 7 1 4.83 264.10 143.45 o 19 7 1 477.56 479.42 249.49 o 21 7 1 493.31 775.72 290.15 o -22 8 1 31.53 499.54 192.99 o -20 8 1 143.39 273.93 170.01 o -18 8 1 411.21 559.52 215.19 o -16 8 1 214.61 380.95 160.63 o -14 8 1 1327.09 1517.53 190.26 o -12 8 1 96.24 184.76 100.79 o -10 8 1 412.15 567.73 124.20 o -8 8 1 2.68 -0.34 83.76 o -6 8 1 364.43 627.80 103.35 o -4 8 1 5211.42 4967.69 191.79 o -2 8 1 765.96 960.67 137.70 o 0 8 1 5110.00 5103.16 227.67 o 2 8 1 1091.06 1113.70 144.88 o 4 8 1 199.29 266.23 77.86 o 6 8 1 1171.11 1337.57 180.82 o 8 8 1 5214.96 5183.13 298.04 o 10 8 1 1774.68 1805.10 210.88 o 12 8 1 1408.23 1368.34 212.59 o 14 8 1 207.41 300.95 145.14 o 16 8 1 8.04 408.96 206.04 o 18 8 1 821.53 1020.60 315.89 o 20 8 1 0.96 236.70 222.71 o -21 9 1 0.29 591.76 186.55 o -19 9 1 1570.96 1933.80 278.68 o -17 9 1 379.74 857.35 385.94 o -15 9 1 6287.83 6552.91 413.07 o -13 9 1 4383.71 4429.27 269.58 o -11 9 1 2108.55 2050.98 249.23 o -9 9 1 2869.82 2718.88 258.41 o -7 9 1 563.85 546.83 144.79 o -5 9 1 5347.05 5019.12 304.69 o -3 9 1 7573.85 6212.92 309.50 o -1 9 1 662.53 632.11 125.36 o 1 9 1 156.45 179.36 94.36 o 3 9 1 6860.27 6248.54 265.37 o 5 9 1 7826.87 7053.44 348.02 o 7 9 1 1195.18 1318.96 205.74 o 9 9 1 544.27 660.35 170.58 o 11 9 1 2410.19 2829.49 270.84 o 13 9 1 4426.17 5178.14 303.88 o 15 9 1 7331.85 6965.14 346.19 o 17 9 1 553.58 1135.29 323.00 o 19 9 1 794.75 1222.95 436.76 o -20 10 1 0.58 246.94 203.92 o -18 10 1 10.72 367.47 190.01 o -16 10 1 362.65 430.13 232.10 o -14 10 1 123.11 291.82 196.63 o -12 10 1 266.29 447.36 149.48 o -10 10 1 1721.86 1748.12 234.30 o -8 10 1 21.18 76.47 118.48 o -6 10 1 186.11 342.80 150.33 o -4 10 1 1407.89 1511.67 212.37 o -2 10 1 478.52 569.15 139.26 o 0 10 1 681.18 653.20 128.75 o 2 10 1 911.62 919.82 158.76 o 4 10 1 1260.22 1351.44 205.93 o 6 10 1 2113.42 2136.20 246.25 o 8 10 1 240.85 593.52 151.03 o 10 10 1 110.30 302.64 146.81 o 12 10 1 601.58 626.76 193.06 o 14 10 1 301.22 756.13 189.99 o 16 10 1 647.87 574.89 414.41 o 18 10 1 1.76 402.22 355.50 o -17 11 1 59.03 467.64 230.57 o -15 11 1 2525.83 2604.52 405.23 o -13 11 1 2989.63 3266.94 419.63 o -11 11 1 585.23 863.80 184.18 o -9 11 1 370.55 464.61 158.33 o -7 11 1 1672.32 1959.26 246.64 o -5 11 1 8277.03 7143.26 363.53 o -3 11 1 1425.56 1326.10 228.84 o -1 11 1 6596.59 5951.81 297.86 o 1 11 1 4342.99 4241.06 283.94 o 3 11 1 4930.09 4446.90 286.64 o 5 11 1 5224.26 4824.92 344.28 o 7 11 1 742.47 835.73 187.45 o 9 11 1 3161.94 2989.32 298.66 o 11 11 1 391.99 413.99 161.21 o 13 11 1 3263.03 3916.36 347.86 o 15 11 1 2126.51 2624.57 398.82 o 17 11 1 145.51 337.22 375.81 o -16 12 1 926.77 1243.88 315.28 o -14 12 1 611.86 809.44 264.93 o -12 12 1 529.89 885.55 192.67 o -10 12 1 2048.69 1990.31 265.76 o -8 12 1 75.04 87.35 123.88 o -6 12 1 2837.99 3060.27 301.16 o -4 12 1 858.00 1128.32 189.38 o -2 12 1 172.65 317.03 155.98 o 0 12 1 98.28 362.86 161.34 o 2 12 1 3789.27 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