#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/95/2229508.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_2229508_Fobs loop_ _publ_author_name 'Najafi, Ezzatollah' 'Amini, Mostafa M.' 'Ng, Seik Weng' _publ_section_title ; catena-Poly[[dimethylbis(thiocyanato-\kN)tin(IV)]-\m-(4,4'-bipyridine-\k^2^N:N')] ; _journal_coeditor_code SI2334 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m350 _journal_volume 67 _journal_year 2011 _space_group_IT_number 12 _symmetry_space_group_name_Hall '-C 2y' _symmetry_space_group_name_H-M 'C 1 2/m 1' _cell_angle_alpha 90.000 _cell_angle_beta 115.817 _cell_angle_gamma 90.000 _cell_length_a 10.8697 _cell_length_b 7.7741 _cell_length_c 11.3979 _exptl_crystal_F_000 416.00 _reflns_d_resolution_high 0.7697 _[local]_cod_data_source_file si2334Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' C2/m' _shelx_refln_list_code 4 _shelx_f_calc_maximum 246.36 _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' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' '-x, -y, -z' 'x, -y, z' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z' 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 1262.95 1385.95 19.34 o 4 0 0 4021.94 3960.78 62.39 o 6 0 0 9636.74 9515.78 128.32 o 8 0 0 107.92 120.38 6.58 o 10 0 0 1258.54 1396.02 45.50 o 12 0 0 430.21 439.34 24.01 o 1 1 0 8398.17 8004.63 115.68 o 3 1 0 15.66 15.27 1.08 o 5 1 0 7848.26 7743.65 76.62 o 7 1 0 3666.67 3825.40 38.53 o 9 1 0 1971.80 2102.02 34.34 o 11 1 0 693.59 681.66 32.16 o 0 2 0 60692.15 40889.58 1310.41 o 2 2 0 43.22 38.85 3.19 o 4 2 0 1598.74 1579.66 19.23 o 6 2 0 5443.01 5433.02 53.05 o 8 2 0 63.51 76.73 16.07 o 10 2 0 799.60 876.24 18.75 o 12 2 0 321.20 306.40 14.19 o 1 3 0 6733.98 6660.91 63.89 o 3 3 0 373.24 325.29 5.29 o 5 3 0 5062.54 5200.56 56.31 o 7 3 0 2457.59 2473.59 29.60 o 9 3 0 1345.84 1378.32 26.95 o 11 3 0 543.90 593.90 19.67 o 0 4 0 18493.46 16429.86 227.12 o 2 4 0 1558.57 1583.88 17.87 o 4 4 0 1958.97 1912.81 23.00 o 6 4 0 2939.33 2966.64 38.78 o 8 4 0 266.76 255.78 8.00 o 10 4 0 527.29 534.79 12.84 o 1 5 0 1672.95 1646.32 21.08 o 3 5 0 274.09 256.81 5.58 o 5 5 0 1758.73 1824.58 23.64 o 7 5 0 941.10 928.03 24.41 o 9 5 0 550.92 534.88 12.94 o 11 5 0 271.39 304.17 10.42 o 0 6 0 2974.03 2734.25 64.87 o 2 6 0 548.24 613.78 10.01 o 4 6 0 577.73 603.83 10.00 o 6 6 0 722.01 747.35 16.57 o 8 6 0 137.55 147.93 8.06 o 10 6 0 187.27 172.63 9.42 o 1 7 0 745.62 759.34 12.18 o 3 7 0 304.49 311.77 7.40 o 5 7 0 670.69 688.62 13.15 o 7 7 0 382.73 378.10 11.29 o 9 7 0 230.62 231.82 11.09 o 0 8 0 682.88 564.00 15.17 o 2 8 0 270.57 301.96 7.73 o 4 8 0 247.19 260.96 8.19 o 6 8 0 230.06 220.83 9.06 o 1 9 0 115.88 121.32 5.78 o 3 9 0 60.42 65.24 6.05 o 5 9 0 123.01 125.36 8.20 o 0 10 0 112.38 113.93 8.84 o -12 0 1 1016.07 1008.91 39.19 o -10 0 1 1666.40 1751.33 53.41 o -8 0 1 2450.75 2636.73 44.86 o -6 0 1 4858.80 5271.68 72.25 o -4 0 1 8046.78 7871.11 169.18 o 2 0 1 30746.07 27892.90 640.33 o 4 0 1 2809.37 2938.29 41.15 o 6 0 1 3879.46 4028.71 56.64 o 8 0 1 5814.89 5919.72 101.91 o 10 0 1 470.87 470.79 23.10 o 12 0 1 274.68 292.85 19.49 o -13 1 1 295.55 295.99 14.40 o -11 1 1 774.16 774.05 22.31 o -9 1 1 264.87 276.91 10.96 o -7 1 1 2995.17 3044.10 32.30 o -5 1 1 7027.73 7249.51 82.74 o -3 1 1 5662.73 5348.47 56.02 o -1 1 1 15725.23 11354.47 270.19 o 1 1 1 12709.44 12593.47 204.31 o 3 1 1 5618.19 5986.38 66.14 o 5 1 1 845.95 845.66 10.06 o 7 1 1 1143.54 1236.47 16.42 o 9 1 1 1916.77 1927.29 32.41 o 11 1 1 286.23 300.84 13.50 o -12 2 1 733.21 729.88 22.54 o -10 2 1 1179.17 1178.53 19.75 o -8 2 1 1456.40 1569.63 23.12 o -6 2 1 2848.04 3010.44 30.60 o -4 2 1 3451.33 3262.12 32.19 o -2 2 1 8.61 6.08 1.58 o 0 2 1 970.05 960.76 13.31 o 2 2 1 11081.47 10828.07 113.83 o 4 2 1 1200.99 1265.37 22.13 o 6 2 1 2296.66 2376.16 27.95 o 8 2 1 3681.03 3747.97 42.94 o 10 2 1 342.28 340.67 11.24 o 12 2 1 194.58 206.73 11.96 o -11 3 1 568.16 519.83 17.76 o -9 3 1 315.86 329.99 8.93 o -7 3 1 1910.32 1982.35 30.42 o -5 3 1 4430.19 4562.50 45.05 o -3 3 1 4626.01 4360.45 46.93 o -1 3 1 8727.58 8483.73 113.92 o 1 3 1 8727.88 8358.38 80.11 o 3 3 1 4175.81 4146.57 40.88 o 5 3 1 908.02 865.19 13.88 o 7 3 1 1007.35 960.94 14.26 o 9 3 1 1266.47 1263.78 21.06 o 11 3 1 249.64 259.80 12.88 o -12 4 1 464.35 506.59 18.91 o -10 4 1 840.14 797.11 16.31 o -8 4 1 1006.76 1016.08 21.01 o -6 4 1 2258.51 2248.48 27.27 o -4 4 1 2878.64 2656.49 30.60 o -2 4 1 1139.56 1070.90 13.09 o 0 4 1 2851.48 2855.91 32.49 o 2 4 1 5672.10 5549.15 59.69 o 4 4 1 1716.90 1798.28 21.86 o 6 4 1 1801.06 1849.58 26.83 o 8 4 1 2008.02 2037.42 40.76 o 10 4 1 372.38 374.45 10.66 o -11 5 1 275.01 251.84 9.32 o -9 5 1 182.43 201.68 8.12 o -7 5 1 693.81 712.15 16.69 o -5 5 1 1498.12 1533.93 18.40 o -3 5 1 1426.46 1426.98 17.21 o -1 5 1 1956.57 1865.76 21.33 o 1 5 1 2221.04 2203.26 24.50 o 3 5 1 1374.62 1396.15 16.97 o 5 5 1 455.16 461.55 9.15 o 7 5 1 456.65 437.82 17.01 o 9 5 1 503.30 471.57 12.23 o -10 6 1 308.79 319.52 14.82 o -8 6 1 319.14 297.19 15.36 o -6 6 1 727.26 742.48 15.13 o -4 6 1 706.85 708.06 11.07 o -2 6 1 393.77 395.75 8.53 o 0 6 1 772.23 800.42 11.90 o 2 6 1 1080.28 1013.68 14.04 o 4 6 1 579.29 606.88 11.38 o 6 6 1 538.24 558.50 12.91 o 8 6 1 579.68 558.05 30.82 o -9 7 1 108.33 132.52 12.99 o -7 7 1 298.36 294.53 9.78 o -5 7 1 595.52 623.38 14.15 o -3 7 1 625.93 665.87 11.25 o -1 7 1 884.95 822.60 12.84 o 1 7 1 880.69 887.53 13.47 o 3 7 1 621.81 599.04 11.86 o 5 7 1 298.03 309.54 8.51 o 7 7 1 225.30 248.41 9.28 o -8 8 1 124.94 116.73 8.08 o -6 8 1 275.76 286.53 10.47 o -4 8 1 246.84 252.93 9.32 o -2 8 1 215.87 215.41 6.66 o 0 8 1 308.51 331.08 8.11 o 2 8 1 321.30 285.47 7.46 o 4 8 1 268.34 278.96 8.56 o 6 8 1 200.26 213.76 9.11 o -5 9 1 109.44 111.25 7.74 o -3 9 1 103.02 108.43 6.53 o -1 9 1 157.42 134.45 5.88 o 1 9 1 137.41 133.35 7.59 o 3 9 1 108.57 117.90 6.92 o 5 9 1 63.00 64.35 6.42 o 0 10 1 60.88 73.54 5.32 o -12 0 2 649.70 649.08 29.10 o -10 0 2 510.95 453.78 21.44 o -8 0 2 3363.58 3334.72 48.20 o -6 0 2 5457.11 5645.86 83.09 o -4 0 2 8308.44 7757.39 183.07 o -2 0 2 30066.34 26458.60 620.54 o 0 0 2 1258.39 1401.03 19.46 o 2 0 2 16061.86 15880.68 263.91 o 4 0 2 4926.50 5058.71 69.11 o 6 0 2 254.43 297.93 7.36 o 8 0 2 3361.05 3506.83 64.17 o 10 0 2 953.44 999.65 36.97 o -13 1 2 802.24 836.32 25.33 o -11 1 2 786.24 808.31 22.68 o -9 1 2 1134.15 1108.88 17.63 o -7 1 2 4651.93 5108.90 50.00 o -5 1 2 551.50 525.93 9.15 o -3 1 2 8308.42 7951.72 220.56 o -1 1 2 2850.71 2699.01 31.87 o 1 1 2 3413.07 3811.42 40.00 o 3 1 2 19000.54 19656.69 208.58 o 5 1 2 1441.71 1476.42 16.14 o 7 1 2 2658.19 2676.57 31.43 o 9 1 2 1248.72 1291.04 27.97 o 11 1 2 262.95 229.46 11.97 o -12 2 2 471.47 437.26 16.48 o -10 2 2 341.23 345.94 10.67 o -8 2 2 2059.73 2069.81 25.19 o -6 2 2 3006.69 3134.83 31.57 o -4 2 2 3437.14 3608.94 38.80 o -2 2 2 11086.09 8626.50 212.73 o 0 2 2 13.12 11.52 1.11 o 2 2 2 6646.74 6660.75 82.06 o 4 2 2 2504.31 2527.37 32.12 o 6 2 2 87.71 84.47 3.60 o 8 2 2 2174.08 2246.77 28.00 o 10 2 2 635.88 600.43 15.42 o -11 3 2 686.52 660.68 16.70 o -9 3 2 853.01 861.46 15.70 o -7 3 2 3042.58 3050.00 35.18 o -5 3 2 923.95 852.88 10.51 o -3 3 2 5145.09 4956.20 53.01 o -1 3 2 3834.53 3501.63 38.11 o 3 3 2 10093.16 10015.22 106.51 o 5 3 2 1430.24 1379.91 20.14 o 7 3 2 1763.69 1839.48 23.77 o 9 3 2 1015.21 995.67 21.37 o 11 3 2 220.77 226.23 12.28 o -12 4 2 331.68 322.71 14.76 o -10 4 2 337.52 374.01 10.31 o -8 4 2 1276.16 1269.96 20.69 o -6 4 2 2043.32 2019.85 22.33 o -4 4 2 2794.78 2819.33 29.44 o -2 4 2 6841.14 6974.24 74.08 o 0 4 2 1297.16 1332.15 15.56 o 2 4 2 4507.05 4413.51 44.10 o 4 4 2 2176.77 2134.92 29.18 o 6 4 2 314.68 285.63 7.68 o 8 4 2 1365.49 1386.71 22.83 o 10 4 2 452.52 426.20 16.12 o -11 5 2 371.83 353.85 14.01 o -9 5 2 399.19 360.53 10.15 o -7 5 2 1122.53 1138.62 25.38 o -5 5 2 520.47 507.44 9.47 o -3 5 2 1415.30 1392.52 16.94 o -1 5 2 1181.46 1134.11 14.47 o 1 5 2 775.95 762.43 10.88 o 3 5 2 2819.59 2731.64 29.54 o 5 5 2 681.94 720.20 12.34 o 7 5 2 700.49 740.49 17.50 o 9 5 2 494.09 480.08 12.48 o -10 6 2 143.21 182.25 9.41 o -8 6 2 367.84 372.23 10.60 o -6 6 2 569.46 555.81 17.22 o -4 6 2 763.96 808.85 12.08 o -2 6 2 1568.86 1578.65 19.51 o 0 6 2 464.75 488.90 8.74 o 2 6 2 1071.77 1056.70 14.45 o 4 6 2 596.63 590.78 11.27 o 6 6 2 129.74 133.75 5.63 o 8 6 2 418.79 426.80 17.54 o -9 7 2 198.21 200.20 10.54 o -7 7 2 423.15 450.76 12.17 o -5 7 2 334.35 358.96 10.44 o -3 7 2 610.92 580.73 10.42 o -1 7 2 582.06 600.01 10.55 o 1 7 2 465.62 461.42 9.10 o 3 7 2 932.34 901.36 15.54 o 5 7 2 359.19 402.70 9.89 o 7 7 2 318.09 318.90 10.52 o -8 8 2 127.46 118.41 8.02 o -6 8 2 207.15 207.30 8.72 o -4 8 2 292.16 295.09 8.68 o -2 8 2 474.61 491.44 10.36 o 0 8 2 249.04 268.70 7.98 o 2 8 2 366.84 361.01 9.53 o 4 8 2 229.82 244.81 8.15 o 6 8 2 84.95 96.77 7.55 o -5 9 2 68.96 81.30 6.80 o -3 9 2 103.77 95.63 5.50 o -1 9 2 90.77 97.46 5.50 o 1 9 2 81.50 85.02 6.68 o 3 9 2 154.78 141.17 7.29 o -12 0 3 517.03 525.29 25.27 o -10 0 3 1394.11 1387.72 30.30 o -8 0 3 1743.52 1842.82 28.40 o -6 0 3 3395.94 3047.70 75.72 o -4 0 3 9554.25 9063.81 151.54 o -2 0 3 5854.28 5786.09 132.95 o 0 0 3 13408.93 13352.24 221.21 o 2 0 3 11642.48 13062.35 178.75 o 4 0 3 5334.17 5678.89 77.66 o 6 0 3 2829.75 2756.25 53.72 o 8 0 3 925.37 976.64 23.68 o 10 0 3 809.10 808.05 32.49 o -13 1 3 263.15 263.29 17.25 o -11 1 3 1171.50 1183.24 28.83 o -9 1 3 978.80 1054.28 16.92 o -7 1 3 2309.01 2371.02 27.36 o -5 1 3 11258.18 11437.48 309.71 o -3 1 3 1163.20 1253.05 18.36 o -1 1 3 6198.60 5841.19 96.34 o 1 1 3 6699.75 6952.40 75.62 o 3 1 3 1314.07 1425.83 15.31 o 5 1 3 3670.09 3923.59 43.32 o 7 1 3 1154.67 1095.15 17.65 o 9 1 3 954.12 972.34 17.31 o 11 1 3 1028.69 1103.53 29.51 o -12 2 3 409.28 410.24 15.75 o -10 2 3 934.87 957.70 19.61 o -8 2 3 1183.88 1206.71 18.33 o -6 2 3 1894.46 1744.06 23.37 o -4 2 3 4015.64 4091.68 43.74 o -2 2 3 1780.85 1509.71 37.28 o 0 2 3 4474.51 4396.06 42.50 o 2 2 3 5337.38 5788.36 55.82 o 4 2 3 3022.65 3208.94 36.07 o 6 2 3 1663.87 1681.08 21.52 o 8 2 3 611.99 584.70 12.13 o 10 2 3 544.30 533.66 18.31 o -13 3 3 228.16 215.38 14.94 o -11 3 3 698.50 752.64 17.90 o -9 3 3 844.04 835.71 15.20 o -7 3 3 1697.11 1678.86 21.13 o -5 3 3 5745.63 5908.23 63.16 o -3 3 3 2402.71 2391.93 34.50 o -1 3 3 4529.81 4458.82 43.79 o 1 3 3 4645.51 4532.38 48.61 o 3 3 3 1548.46 1549.99 18.73 o 5 3 3 2192.93 2247.15 27.32 o 7 3 3 985.81 979.63 15.09 o 9 3 3 682.61 719.10 26.89 o -12 4 3 335.13 309.63 11.70 o -10 4 3 646.00 645.88 13.84 o -8 4 3 1084.15 1045.43 17.84 o -6 4 3 1476.77 1430.03 21.10 o -4 4 3 2647.77 2588.41 27.35 o -2 4 3 2556.91 2377.60 25.41 o 0 4 3 3271.08 3110.45 35.22 o 2 4 3 3645.03 3441.71 50.08 o 4 4 3 2407.74 2452.89 33.18 o 6 4 3 1305.06 1347.99 19.05 o 8 4 3 611.83 587.90 14.54 o 10 4 3 389.59 380.67 20.97 o -11 5 3 246.43 293.92 9.82 o -9 5 3 431.58 404.93 10.73 o -7 5 3 712.80 684.54 23.80 o -5 5 3 1564.31 1553.88 18.57 o -3 5 3 1298.75 1355.83 18.17 o -1 5 3 1338.20 1320.94 16.32 o 1 5 3 1410.80 1360.83 18.18 o 3 5 3 768.57 786.84 12.74 o 5 5 3 688.45 681.72 13.48 o 7 5 3 460.68 474.32 13.55 o 9 5 3 293.98 286.03 11.97 o -10 6 3 245.27 261.15 12.60 o -8 6 3 436.22 454.68 11.76 o -6 6 3 399.07 417.91 9.21 o -4 6 3 656.43 659.48 10.63 o -2 6 3 722.36 749.71 14.99 o 0 6 3 685.40 638.76 11.78 o 2 6 3 941.67 902.43 14.65 o 4 6 3 700.55 721.04 13.01 o 6 6 3 433.19 439.06 10.10 o 8 6 3 249.83 255.71 9.44 o -9 7 3 207.07 217.95 9.08 o -7 7 3 314.96 327.31 10.25 o -5 7 3 514.15 485.71 10.62 o -3 7 3 748.19 783.27 12.50 o -1 7 3 621.49 630.13 12.05 o 1 7 3 607.96 606.15 10.64 o 3 7 3 444.63 486.97 13.54 o 5 7 3 282.24 245.81 7.82 o 7 7 3 227.28 250.57 11.71 o -8 8 3 175.49 206.12 9.19 o -6 8 3 145.36 163.06 8.12 o -4 8 3 242.26 247.09 7.98 o -2 8 3 284.47 302.42 7.83 o 0 8 3 236.60 227.31 7.41 o 2 8 3 347.50 331.39 9.77 o 4 8 3 258.67 269.91 8.62 o 6 8 3 178.40 198.92 8.99 o -5 9 3 87.68 72.09 6.48 o -3 9 3 156.34 169.97 7.08 o -1 9 3 106.32 109.94 7.22 o 1 9 3 103.19 104.21 6.45 o 3 9 3 87.63 105.28 6.69 o -12 0 4 814.30 771.52 31.71 o -10 0 4 1162.53 1207.58 27.30 o -6 0 4 2823.92 3185.10 75.77 o -4 0 4 10670.63 10887.97 149.72 o -2 0 4 6769.07 6717.57 112.03 o 0 0 4 5677.44 5890.60 92.44 o 2 0 4 5276.61 5244.94 71.46 o 4 0 4 4554.99 4738.37 79.61 o 6 0 4 2117.95 2306.40 44.34 o 8 0 4 825.80 788.33 20.98 o 10 0 4 1211.77 1250.18 43.89 o -13 1 4 335.01 366.73 15.28 o -11 1 4 601.06 570.44 14.32 o -9 1 4 2988.64 2858.71 40.14 o -7 1 4 307.96 256.38 8.56 o -5 1 4 6232.91 6532.03 68.45 o -3 1 4 11394.47 11376.90 113.34 o -1 1 4 56.21 46.65 2.58 o 1 1 4 11189.81 11461.17 167.14 o 3 1 4 3294.26 3522.64 38.19 o 5 1 4 1766.07 1911.54 23.30 o 7 1 4 1709.69 1705.69 25.22 o 9 1 4 418.93 369.45 9.91 o -12 2 4 531.74 528.47 14.61 o -10 2 4 815.98 836.75 17.81 o -8 2 4 1420.82 1395.32 20.99 o -6 2 4 1504.10 1710.74 26.61 o -4 2 4 6092.39 6033.06 58.04 o -2 2 4 2436.59 2453.59 24.73 o 0 2 4 2380.64 2357.01 23.92 o 2 2 4 2701.35 2679.69 29.65 o 4 2 4 2274.02 2493.74 29.20 o 6 2 4 1364.54 1418.02 29.65 o 8 2 4 490.68 482.44 11.16 o 10 2 4 840.25 875.39 20.34 o -13 3 4 289.53 304.10 14.24 o -11 3 4 457.03 410.90 12.37 o -9 3 4 1984.93 1983.14 39.85 o -7 3 4 452.81 440.35 11.21 o -5 3 4 3582.62 3641.27 39.93 o -3 3 4 6219.74 5517.90 138.68 o -1 3 4 620.20 549.34 7.61 o 1 3 4 6642.51 6689.77 64.62 o 3 3 4 2382.39 2378.25 31.52 o 5 3 4 1576.23 1588.52 20.90 o 7 3 4 1242.92 1238.66 20.10 o 9 3 4 338.41 328.88 11.29 o -12 4 4 276.27 270.60 12.05 o -10 4 4 585.07 535.46 15.84 o -8 4 4 1115.71 1092.01 21.22 o -6 4 4 1196.23 1176.58 16.24 o -4 4 4 4220.98 3739.16 64.45 o -2 4 4 2270.43 2277.96 24.59 o 0 4 4 2520.22 2494.12 26.60 o 2 4 4 2289.83 2244.44 24.40 o 4 4 4 1431.40 1478.99 19.92 o 6 4 4 1192.53 1201.23 23.71 o 8 4 4 403.95 417.42 26.40 o -11 5 4 224.35 232.30 8.67 o -9 5 4 804.43 821.97 23.19 o -7 5 4 318.02 334.29 10.96 o -5 5 4 1098.05 1079.70 16.39 o -3 5 4 1670.88 1615.35 19.20 o -1 5 4 445.31 403.88 8.84 o 1 5 4 2028.41 1958.90 24.40 o 3 5 4 905.87 914.76 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