#------------------------------------------------------------------------------ #$Date: 2009-05-03 21:56:13 +0300 (Sun, 03 May 2009) $ #$Revision: 691 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2221114.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_2221114_Fobs loop_ _publ_author_name 'Wriedt, Mario' 'Sellmer, Sina' 'Jess, Inke' 'N\"ather, Christian' _publ_section_title ; catena-Poly[bis[cis-dipyrimidine-trans-dithiocyanatoiron(II)]-di-\m-pyrimidine-[trans-dithiocyanatoiron(II)]-di-\m-pyrimidine] ; _journal_coeditor_code IM2102 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m296 _journal_page_last m297 _journal_volume 65 _journal_year 2009 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 100.042 _cell_angle_gamma 90.000 _cell_length_a 18.2560 _cell_length_b 16.2855 _cell_length_c 8.2765 _exptl_crystal_F_000 1176.00 _reflns_d_resolution_high 0.8100 _[local]_cod_data_source_file im2102Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' (Fe(SCN)2)3(pymiridine)8 in P2(1)/c at 170 K (ss71)' _shelx_refln_list_code 4 _shelx_F_calc_maximum 242.53 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 3 0 0 9760.78 9644.21 385.80 o 4 0 0 13839.68 13970.91 127.00 o 5 0 0 6.15 11.68 48.59 o 6 0 0 639.28 579.04 46.58 o 7 0 0 19570.91 20247.49 110.00 o 8 0 0 25738.73 27236.80 831.70 o 9 0 0 178.99 147.40 35.39 o 10 0 0 2396.80 2280.88 128.35 o 11 0 0 27608.98 30403.77 1386.53 o 12 0 0 9175.33 9343.15 144.04 o 13 0 0 4509.23 5111.09 78.30 o 14 0 0 1885.63 1872.88 107.16 o 15 0 0 12741.81 14442.79 181.88 o 16 0 0 1518.83 1510.61 79.30 o 17 0 0 2021.52 2318.00 42.22 o 18 0 0 107.49 175.06 32.02 o 19 0 0 3735.22 3924.15 66.09 o 20 0 0 1.87 43.34 36.51 o 21 0 0 3631.86 3840.59 109.31 o 22 0 0 1068.40 1022.26 63.81 o 2 1 0 4.03 1.53 38.76 o 3 1 0 234.05 211.23 36.38 o 4 1 0 1586.17 1500.98 53.71 o 5 1 0 1350.97 1249.99 57.76 o 6 1 0 1912.33 1839.77 44.89 o 7 1 0 15023.61 15350.65 296.46 o 8 1 0 37.20 48.87 25.10 o 9 1 0 326.24 317.13 25.31 o 10 1 0 4987.96 4922.24 71.92 o 11 1 0 6969.35 7171.28 112.55 o 12 1 0 409.80 391.37 23.01 o 13 1 0 445.04 513.25 34.79 o 14 1 0 247.56 239.04 29.77 o 15 1 0 96.16 39.80 26.95 o 16 1 0 42.28 36.63 21.07 o 17 1 0 63.23 72.21 23.19 o 18 1 0 82.25 129.61 29.18 o 19 1 0 138.98 191.09 28.50 o 20 1 0 771.47 854.35 25.18 o 21 1 0 8.67 2.25 30.34 o 22 1 0 1079.27 1184.30 37.25 o 1 2 0 775.14 717.07 43.19 o 2 2 0 758.85 688.61 44.75 o 3 2 0 1079.27 980.99 41.35 o 4 2 0 3593.57 3547.38 59.62 o 5 2 0 1755.79 1633.73 34.63 o 6 2 0 3158.83 2958.45 49.03 o 7 2 0 6096.83 5921.33 179.78 o 8 2 0 20219.11 21598.49 261.80 o 9 2 0 794.11 765.79 27.68 o 10 2 0 3.44 -4.87 18.76 o 11 2 0 16655.80 17394.13 528.18 o 12 2 0 1057.47 1076.89 24.74 o 13 2 0 27.34 34.94 27.19 o 14 2 0 1678.38 1817.38 37.68 o 15 2 0 5784.64 6492.64 213.52 o 16 2 0 2406.46 2678.73 70.45 o 17 2 0 471.06 585.92 33.51 o 18 2 0 271.03 273.14 29.43 o 19 2 0 1181.54 1456.26 39.66 o 20 2 0 574.31 640.06 30.73 o 21 2 0 1.50 0.36 30.44 o 22 2 0 1533.46 1625.14 65.53 o 1 3 0 646.26 574.58 46.27 o 2 3 0 43.90 45.18 42.43 o 3 3 0 6795.46 6458.23 108.50 o 4 3 0 3158.39 3004.21 53.53 o 5 3 0 100.67 116.03 27.81 o 6 3 0 337.21 315.43 21.86 o 7 3 0 61.36 74.51 21.31 o 8 3 0 46.71 62.61 20.23 o 9 3 0 245.70 274.92 28.73 o 10 3 0 1361.73 1454.96 31.92 o 11 3 0 8952.05 9797.72 234.30 o 12 3 0 1.09 -12.16 27.89 o 13 3 0 118.72 143.52 27.27 o 14 3 0 36.26 65.27 24.76 o 15 3 0 340.81 338.06 24.80 o 16 3 0 1083.19 1179.99 25.84 o 17 3 0 182.90 269.93 33.85 o 18 3 0 21.41 33.06 28.82 o 19 3 0 215.96 215.71 26.66 o 20 3 0 22.20 12.60 29.57 o 21 3 0 117.30 144.24 25.63 o 0 4 0 19355.35 21097.75 184.20 o 1 4 0 219.11 176.30 34.06 o 2 4 0 1464.68 1320.38 40.10 o 3 4 0 1009.53 880.87 39.83 o 4 4 0 5685.60 6198.50 163.45 o 5 4 0 536.22 520.79 36.95 o 6 4 0 39.88 50.43 26.58 o 7 4 0 2378.06 2239.84 34.58 o 8 4 0 3655.07 3534.76 80.00 o 9 4 0 90.81 104.97 20.69 o 10 4 0 529.87 599.17 26.71 o 11 4 0 167.05 127.55 25.21 o 12 4 0 297.08 331.43 26.23 o 13 4 0 45.18 31.76 27.12 o 14 4 0 833.80 873.61 28.40 o 15 4 0 2481.36 2771.94 41.10 o 16 4 0 1800.62 1926.66 37.02 o 17 4 0 37.60 68.65 32.63 o 18 4 0 759.44 821.36 34.43 o 19 4 0 892.14 1006.81 32.75 o 20 4 0 40.04 72.90 32.89 o 21 4 0 521.05 486.39 29.35 o 1 5 0 200.75 224.32 37.97 o 2 5 0 740.16 732.25 35.73 o 3 5 0 1765.48 1678.75 39.45 o 4 5 0 1388.28 1344.59 47.95 o 5 5 0 117.12 119.54 27.39 o 6 5 0 1.17 -0.09 23.53 o 7 5 0 4031.84 4144.20 48.71 o 8 5 0 1583.65 1588.06 31.30 o 9 5 0 15.76 33.97 21.54 o 10 5 0 3923.48 4045.74 119.08 o 11 5 0 3782.28 4023.97 83.23 o 12 5 0 237.34 282.40 24.50 o 13 5 0 453.85 459.22 27.76 o 14 5 0 297.48 380.68 34.71 o 15 5 0 409.83 451.80 29.08 o 16 5 0 1.25 -17.36 25.68 o 17 5 0 434.97 503.37 28.27 o 18 5 0 199.56 209.29 26.82 o 19 5 0 850.62 809.30 29.70 o 20 5 0 64.90 94.15 35.40 o 21 5 0 84.52 95.30 35.76 o 0 6 0 27229.86 27587.18 1278.47 o 1 6 0 4702.02 4462.50 43.47 o 2 6 0 2702.22 2625.16 61.61 o 3 6 0 6840.51 6344.40 174.16 o 4 6 0 11566.32 10828.00 116.84 o 5 6 0 284.62 340.77 27.08 o 6 6 0 205.11 269.12 28.25 o 7 6 0 4563.35 4350.76 95.37 o 8 6 0 6851.14 6931.72 117.55 o 9 6 0 364.04 369.38 23.46 o 10 6 0 1887.96 1951.08 42.59 o 11 6 0 435.94 433.09 33.54 o 12 6 0 324.63 289.46 30.35 o 13 6 0 324.67 362.19 30.27 o 14 6 0 913.25 927.88 47.17 o 15 6 0 3064.18 3408.16 124.13 o 16 6 0 348.53 376.45 37.64 o 17 6 0 1267.73 1341.54 41.30 o 18 6 0 7.11 36.03 41.60 o 19 6 0 2893.83 3089.27 47.02 o 20 6 0 121.48 128.93 41.48 o 21 6 0 484.56 491.44 45.29 o 1 7 0 2.70 14.45 29.23 o 2 7 0 25.81 29.07 32.37 o 3 7 0 644.60 517.99 30.28 o 4 7 0 759.16 779.19 27.56 o 5 7 0 4156.61 4217.49 87.62 o 6 7 0 1566.91 1533.58 47.83 o 7 7 0 6228.41 6289.79 111.86 o 8 7 0 935.93 896.88 22.71 o 9 7 0 358.08 376.94 23.61 o 10 7 0 1381.74 1518.65 33.18 o 11 7 0 46.60 107.19 25.71 o 12 7 0 17.60 25.58 29.39 o 13 7 0 14.37 13.39 35.84 o 14 7 0 1495.08 1496.83 83.98 o 15 7 0 416.80 450.77 36.49 o 16 7 0 95.84 132.73 40.18 o 17 7 0 74.60 97.27 33.93 o 18 7 0 106.40 81.61 38.32 o 19 7 0 33.15 -1.42 39.97 o 20 7 0 922.60 1039.99 47.14 o 0 8 0 348.94 182.40 45.03 o 1 8 0 1050.98 1016.34 31.22 o 2 8 0 365.37 352.80 29.17 o 3 8 0 1401.96 1548.50 77.74 o 4 8 0 34233.96 39561.33 901.25 o 5 8 0 72.91 28.87 27.18 o 6 8 0 2242.83 2322.64 52.77 o 7 8 0 8802.76 9372.59 154.41 o 8 8 0 18221.17 19414.61 265.02 o 9 8 0 1382.54 1400.24 30.25 o 10 8 0 125.16 90.85 26.92 o 11 8 0 2664.25 2906.27 77.70 o 12 8 0 366.86 483.37 40.53 o 13 8 0 294.96 350.15 24.49 o 14 8 0 1043.39 1131.31 29.81 o 15 8 0 5757.31 6386.14 139.59 o 16 8 0 300.20 339.11 32.82 o 17 8 0 61.56 57.10 28.67 o 18 8 0 42.64 77.19 33.75 o 19 8 0 2976.53 3186.65 135.84 o 20 8 0 185.98 243.33 33.75 o 1 9 0 3080.88 2516.50 72.46 o 2 9 0 1258.94 2218.25 667.72 o 3 9 0 14857.56 15753.15 140.47 o 4 9 0 2273.68 2132.99 153.51 o 5 9 0 2265.50 2416.97 48.28 o 6 9 0 1824.62 1849.45 86.91 o 7 9 0 4267.90 4440.04 100.08 o 8 9 0 1187.67 1228.02 24.95 o 9 9 0 321.10 363.54 31.30 o 10 9 0 796.99 807.69 27.04 o 11 9 0 5977.49 6588.93 126.84 o 12 9 0 205.14 218.09 23.09 o 13 9 0 2437.43 2560.86 74.30 o 14 9 0 2097.82 2403.08 58.18 o 15 9 0 1207.45 1321.55 43.69 o 16 9 0 2343.72 2624.94 69.36 o 17 9 0 32.14 32.30 27.93 o 18 9 0 2559.57 2645.49 108.28 o 19 9 0 1.74 43.34 48.89 o 0 10 0 164.76 65.55 34.70 o 1 10 0 151.78 171.05 22.53 o 2 10 0 148.68 460.68 238.67 o 3 10 0 4038.33 4040.40 40.82 o 4 10 0 3076.90 3443.56 66.71 o 5 10 0 6.85 -22.56 27.40 o 6 10 0 826.05 850.57 33.85 o 7 10 0 5118.65 5716.50 79.27 o 8 10 0 1365.32 1482.56 28.76 o 9 10 0 692.18 865.32 29.15 o 10 10 0 893.49 951.19 30.95 o 11 10 0 121.46 87.29 26.49 o 12 10 0 6251.89 6821.58 93.13 o 13 10 0 0.12 24.79 33.61 o 14 10 0 1002.09 1037.38 38.22 o 15 10 0 3846.58 4086.95 117.42 o 16 10 0 454.37 459.78 29.40 o 17 10 0 149.99 143.00 37.05 o 18 10 0 2318.75 2497.72 46.95 o 19 10 0 1816.19 1731.01 47.70 o 1 11 0 171.04 201.02 25.92 o 2 11 0 513.02 498.50 44.68 o 3 11 0 1638.82 1935.20 39.10 o 4 11 0 351.42 348.95 41.75 o 5 11 0 4258.27 4539.02 116.02 o 6 11 0 157.12 191.78 28.69 o 7 11 0 1336.16 1531.35 52.03 o 8 11 0 1971.40 2111.49 63.19 o 9 11 0 502.47 575.21 28.95 o 10 11 0 217.75 223.38 26.75 o 11 11 0 479.84 498.83 30.46 o 12 11 0 3555.22 4029.69 115.79 o 13 11 0 49.36 68.46 39.20 o 14 11 0 1527.95 1479.38 41.41 o 15 11 0 617.17 682.44 32.25 o 16 11 0 60.37 46.77 34.17 o 17 11 0 41.64 56.17 33.75 o 18 11 0 1429.48 1376.17 65.02 o 0 12 0 5163.49 5886.90 207.79 o 1 12 0 2649.78 3584.72 313.98 o 2 12 0 178.32 626.73 99.32 o 3 12 0 2341.86 2512.87 102.03 o 4 12 0 5083.77 5318.04 121.31 o 5 12 0 726.68 628.00 97.69 o 6 12 0 166.85 218.37 30.44 o 7 12 0 1161.68 1305.84 30.40 o 8 12 0 32.61 12.60 24.99 o 9 12 0 0.56 28.94 25.94 o 10 12 0 1543.21 1720.37 49.28 o 11 12 0 3800.12 3916.83 79.28 o 12 12 0 3612.08 3779.90 100.97 o 13 12 0 152.08 174.07 52.63 o 14 12 0 45.29 52.40 30.15 o 15 12 0 91.66 88.21 34.08 o 16 12 0 92.39 87.09 35.31 o 17 12 0 57.21 67.26 38.84 o 1 13 0 1719.22 1851.11 60.25 o 2 13 0 15.87 265.55 88.85 o 3 13 0 1035.94 1162.06 42.17 o 4 13 0 0.55 -23.86 25.85 o 5 13 0 1008.85 1129.05 32.69 o 6 13 0 670.19 660.92 26.55 o 7 13 0 4.03 -11.58 32.04 o 8 13 0 701.08 813.12 37.26 o 9 13 0 467.34 490.95 25.68 o 10 13 0 2096.53 2336.71 75.85 o 11 13 0 8.03 19.55 28.01 o 12 13 0 3626.49 3920.09 112.70 o 13 13 0 214.74 227.18 26.16 o 14 13 0 146.86 155.79 32.07 o 15 13 0 31.93 49.79 33.30 o 16 13 0 217.77 277.45 41.86 o 0 14 0 3939.58 4286.05 57.57 o 1 14 0 1630.53 2046.36 256.88 o 2 14 0 0.27 176.98 80.90 o 3 14 0 62.09 114.22 31.43 o 4 14 0 3659.37 3780.35 82.82 o 5 14 0 49.78 -37.23 50.67 o 6 14 0 1100.39 1218.77 28.35 o 7 14 0 576.86 592.56 29.82 o 8 14 0 742.46 781.34 28.38 o 9 14 0 149.59 215.23 30.51 o 10 14 0 5.64 -27.77 27.77 o 11 14 0 3319.19 3495.94 42.58 o 12 14 0 951.67 941.50 33.26 o 13 14 0 124.55 84.14 31.99 o 14 14 0 14.87 -35.53 55.53 o 15 14 0 636.09 647.61 31.73 o 1 15 0 6879.12 6806.68 136.47 o 2 15 0 561.12 1190.44 266.86 o 3 15 0 1463.32 1692.07 80.15 o 4 15 0 224.03 186.88 29.77 o 5 15 0 355.58 384.91 32.31 o 6 15 0 598.57 685.30 38.75 o 7 15 0 31.14 28.05 37.10 o 8 15 0 39.76 43.42 32.30 o 9 15 0 26.78 10.22 23.82 o 10 15 0 2436.70 2528.61 53.36 o 11 15 0 2678.84 2736.71 58.00 o 12 15 0 1166.57 1293.74 35.78 o 13 15 0 930.72 903.63 50.73 o 14 15 0 223.81 248.04 30.10 o 0 16 0 187.81 347.47 124.06 o 1 16 0 2.81 28.18 37.89 o 2 16 0 179.16 116.64 28.88 o 3 16 0 170.95 202.80 33.53 o 4 16 0 412.80 436.47 50.43 o 5 16 0 149.32 198.44 28.21 o 6 16 0 676.92 781.90 32.42 o 7 16 0 63.15 79.22 29.20 o 8 16 0 42.94 31.65 26.73 o 9 16 0 681.25 723.86 28.34 o 10 16 0 1461.61 1533.37 40.79 o 11 16 0 636.70 677.36 52.48 o 12 16 0 672.55 651.96 32.46 o 13 16 0 86.34 115.96 27.91 o 1 17 0 30.70 25.29 46.12 o 2 17 0 11.97 -33.69 39.55 o 3 17 0 435.32 413.05 60.97 o 4 17 0 168.67 169.42 37.97 o 5 17 0 1938.58 1923.97 80.11 o 6 17 0 230.24 262.93 27.51 o 7 17 0 475.99 456.49 39.20 o 8 17 0 960.57 1089.51 71.35 o 9 17 0 459.79 437.94 32.58 o 10 17 0 464.01 521.37 43.86 o 11 17 0 223.98 188.44 32.55 o 0 18 0 10.07 -42.09 42.09 o 1 18 0 389.65 501.26 36.79 o 2 18 0 1211.99 1467.06 45.27 o 3 18 0 357.36 376.31 30.74 o 4 18 0 678.14 754.80 35.31 o 5 18 0 1012.57 1023.90 39.64 o 6 18 0 95.13 54.74 40.72 o 7 18 0 56.53 53.27 57.33 o 8 18 0 147.06 110.62 37.12 o 9 18 0 51.08 81.78 29.06 o 1 19 0 411.09 630.25 32.87 o 2 19 0 380.49 405.23 34.66 o 3 19 0 856.53 815.24 57.11 o 4 19 0 198.83 170.70 34.60 o 5 19 0 238.87 260.63 34.70 o 6 19 0 10.46 -33.65 33.65 o 7 19 0 108.88 0.00 49.48 o 0 20 0 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22216.52 21357.83 551.40 o 10 1 1 598.79 583.65 24.49 o 11 1 1 1125.51 1032.65 24.94 o 12 1 1 3869.28 3934.68 108.07 o 13 1 1 12353.72 12736.49 367.87 o 14 1 1 102.05 127.55 28.12 o 15 1 1 911.57 867.14 22.66 o 16 1 1 1422.28 1416.66 35.96 o 17 1 1 2565.02 2637.60 70.90 o 18 1 1 2540.14 2489.24 59.81 o 19 1 1 25.21 68.53 22.53 o 20 1 1 3713.11 3938.27 67.73 o 21 1 1 555.09 501.01 25.24 o -22 2 1 469.45 435.87 27.79 o -21 2 1 69.64 121.97 33.13 o -20 2 1 380.81 359.27 30.21 o -19 2 1 2484.22 2495.89 38.06 o -18 2 1 780.55 701.70 26.70 o -17 2 1 1657.62 1524.42 26.34 o -16 2 1 0.48 1.04 28.13 o -15 2 1 566.89 608.79 30.33 o -14 2 1 370.39 350.30 39.28 o -13 2 1 0.03 -25.14 27.69 o -12 2 1 0.30 -12.43 24.37 o -11 2 1 739.14 758.41 25.11 o -10 2 1 5.60 22.39 26.09 o -9 2 1 4355.54 4187.89 78.41 o -8 2 1 6402.02 7186.17 93.62 o -7 2 1 1968.38 1862.67 36.12 o -6 2 1 17827.13 17773.29 361.80 o -5 2 1 8952.12 8568.44 211.40 o -3 2 1 122.37 122.29 42.73 o -2 2 1 174.27 135.30 44.95 o -1 2 1 4013.41 3323.59 67.67 o 0 2 1 5976.26 4555.67 110.92 o 1 2 1 181.21 122.40 36.13 o 2 2 1 307.09 275.07 33.29 o 3 2 1 58821.94 62375.84 305.59 o 4 2 1 14361.25 14042.94 402.19 o 5 2 1 16757.84 16096.09 421.13 o 6 2 1 208.49 217.39 27.99 o 7 2 1 13374.45 13405.13 155.64 o 8 2 1 3448.09 3426.10 64.10 o 9 2 1 1107.80 1026.36 27.86 o 10 2 1 308.06 290.88 19.84 o 11 2 1 712.48 680.92 22.20 o 12 2 1 242.59 164.31 47.78 o 13 2 1 33.42 -73.74 73.74 o 14 2 1 7.50 -14.43 26.58 o 15 2 1 1669.85 1607.23 28.80 o 16 2 1 208.48 180.56 25.14 o 17 2 1 22.00 17.87 23.25 o 18 2 1 4.09 -34.62 39.57 o 19 2 1 159.91 202.61 25.95 o 20 2 1 22.94 38.43 27.05 o 21 2 1 201.09 245.01 39.86 o -22 3 1 858.07 848.51 39.39 o -21 3 1 1748.69 1664.26 36.22 o -20 3 1 81.69 47.25 31.32 o -19 3 1 560.74 511.10 29.89 o -18 3 1 2821.14 2840.77 68.28 o -17 3 1 2042.14 2275.17 62.24 o -16 3 1 3641.65 3505.28 77.08 o -15 3 1 0.67 43.38 28.88 o -14 3 1 8317.61 8807.37 123.29 o -13 3 1 608.33 630.77 29.03 o -12 3 1 3248.41 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