#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2200224.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_2200224_Fobs loop_ _publ_author_name 'Esterhuysen, Catharine' 'Kruger, Gert J.' 'Olivier, Denise K.' 'Raubenheimer, Helgard G.' 'Retief, Lizette' 'Cronje, Stephanie' _publ_section_title ; Tricarbonylbis(4-methyl-1,3-thiazole-2(3H)-thionato-N,S^2^)tungsten(II) ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m72 _journal_page_last m74 _journal_volume 57 _journal_year 2001 _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 97.672 _cell_angle_gamma 90.000 _cell_length_a 9.6233 _cell_length_b 10.2686 _cell_length_c 16.2716 _exptl_crystal_F_000 1000.00 _reflns_d_resolution_high 0.8392 _[local]_cod_data_source_file tk6003Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' dg1jun (Denise) in P 2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 322.71 _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 2 0 0 30883.98 28703.12 107.87 o 3 0 0 80.48 78.61 17.06 o 4 0 0 65897.27 60379.06 225.03 o 5 0 0 23485.49 21578.95 154.53 o 6 0 0 5419.16 5147.35 87.56 o 7 0 0 12860.68 12118.36 148.99 o 8 0 0 1615.66 1626.97 65.61 o 9 0 0 13546.62 11538.62 175.35 o 10 0 0 1056.15 1108.13 68.62 o 11 0 0 4187.56 3802.21 120.57 o 2 1 0 1403.79 1701.33 51.33 o 3 1 0 1648.65 1735.64 47.62 o 4 1 0 305.81 309.04 28.59 o 5 1 0 319.97 312.82 31.54 o 6 1 0 513.45 515.03 36.68 o 7 1 0 114.50 139.23 30.94 o 8 1 0 29.05 49.56 36.86 o 9 1 0 30.09 75.47 39.78 o 10 1 0 8.39 57.95 43.10 o 11 1 0 0.31 57.72 42.93 o 0 2 0 104120.18 99182.92 235.13 o 1 2 0 224.96 240.51 22.52 o 2 2 0 39637.53 42485.49 220.95 o 3 2 0 91.35 152.60 41.45 o 4 2 0 29812.56 37780.98 298.28 o 5 2 0 4137.35 4631.18 106.37 o 6 2 0 10353.53 10538.41 158.34 o 7 2 0 13323.87 12976.10 184.65 o 8 2 0 2872.37 2753.53 96.48 o 9 2 0 6394.18 5876.88 141.68 o 10 2 0 955.03 766.19 69.92 o 11 2 0 5141.01 4498.90 142.50 o 1 3 0 4693.99 4815.64 71.34 o 2 3 0 327.21 373.79 32.72 o 3 3 0 1619.32 1806.41 63.72 o 4 3 0 822.50 895.28 60.99 o 5 3 0 333.14 315.54 59.54 o 6 3 0 282.65 399.98 63.71 o 7 3 0 475.63 540.06 69.68 o 8 3 0 2422.72 2498.77 111.22 o 9 3 0 11.65 73.78 54.88 o 10 3 0 12.19 84.19 62.62 o 11 3 0 314.12 239.33 66.03 o 0 4 0 35291.22 33749.91 198.97 o 1 4 0 82.21 55.20 29.09 o 2 4 0 82461.10 83527.03 355.76 o 3 4 0 1371.24 1471.43 60.40 o 4 4 0 13331.55 14357.92 189.31 o 5 4 0 5915.46 6615.11 153.34 o 6 4 0 4770.41 5670.97 160.67 o 7 4 0 15345.85 17185.76 285.27 o 8 4 0 3514.66 4213.12 162.05 o 9 4 0 5515.00 6867.79 210.29 o 10 4 0 188.59 170.15 89.67 o 1 5 0 175.64 184.33 29.68 o 2 5 0 700.69 763.11 47.36 o 3 5 0 6666.24 6977.08 126.41 o 4 5 0 342.53 398.12 46.41 o 5 5 0 107.29 85.99 53.90 o 6 5 0 74.18 203.81 60.38 o 7 5 0 2774.79 2928.63 131.19 o 8 5 0 1668.92 1942.54 120.82 o 9 5 0 5.70 98.82 73.51 o 10 5 0 153.01 119.62 88.98 o 0 6 0 36398.37 35423.55 258.49 o 1 6 0 9.47 41.44 30.83 o 2 6 0 24455.20 24360.30 232.17 o 3 6 0 2257.40 2484.42 85.36 o 4 6 0 13690.13 13872.62 203.85 o 5 6 0 6430.45 6457.55 156.29 o 6 6 0 1505.84 1689.35 100.69 o 7 6 0 4172.10 4257.32 157.36 o 8 6 0 1624.39 1952.67 118.77 o 9 6 0 5595.06 5924.22 204.28 o 1 7 0 1607.06 1797.18 73.77 o 2 7 0 290.67 245.88 42.97 o 3 7 0 3084.20 3316.18 105.19 o 4 7 0 56.86 64.55 48.00 o 5 7 0 356.41 267.34 60.16 o 6 7 0 643.52 651.26 73.22 o 7 7 0 571.26 627.10 81.21 o 8 7 0 279.85 312.92 78.23 o 9 7 0 463.10 589.05 95.53 o 0 8 0 11762.72 11215.74 181.31 o 1 8 0 1444.94 1444.98 73.57 o 2 8 0 11274.37 11009.97 188.20 o 3 8 0 1965.95 2024.31 92.29 o 4 8 0 4571.69 4260.16 133.64 o 5 8 0 953.65 891.85 76.13 o 6 8 0 1823.70 1864.57 106.31 o 7 8 0 2384.66 2552.20 131.13 o 8 8 0 346.81 328.61 80.88 o 1 9 0 2830.68 2767.47 106.21 o 2 9 0 4.44 55.57 41.33 o 3 9 0 2670.31 2649.71 110.83 o 4 9 0 741.08 855.23 72.48 o 5 9 0 1173.92 1324.43 91.20 o 6 9 0 298.65 173.70 75.06 o 7 9 0 248.76 227.19 69.15 o 0 10 0 3203.21 3056.92 116.13 o 1 10 0 44.75 61.03 45.39 o 2 10 0 6499.24 5902.08 165.34 o 3 10 0 1172.49 994.09 83.16 o 4 10 0 1300.60 1291.71 93.13 o 5 10 0 466.81 380.53 74.36 o 6 10 0 990.02 1041.48 95.55 o 1 11 0 1689.55 1794.04 103.19 o 2 11 0 4.76 187.84 53.08 o 3 11 0 778.78 715.54 85.18 o 4 11 0 80.54 85.67 63.72 o 0 12 0 712.99 78.06 58.05 o 1 12 0 153.70 255.81 62.82 o 2 12 0 1523.08 1442.20 105.64 o -11 1 1 17.01 65.58 48.78 o -10 1 1 6020.95 5412.88 132.59 o -9 1 1 1392.59 1300.08 65.69 o -8 1 1 6924.58 6290.06 122.14 o -7 1 1 4099.50 3541.46 89.22 o -6 1 1 8945.35 8299.15 118.59 o -5 1 1 38080.24 37011.93 232.51 o -4 1 1 11759.61 13017.83 147.93 o -3 1 1 36003.33 40979.91 241.24 o -2 1 1 517.93 520.27 25.07 o -1 1 1 102013.41 55341.29 137.77 o 1 1 1 82234.75 85417.77 221.15 o 2 1 1 30017.52 30965.90 148.44 o 3 1 1 17764.45 17732.97 124.84 o 4 1 1 18941.32 18060.61 139.89 o 5 1 1 58727.73 54715.29 267.54 o 6 1 1 19445.15 17294.34 167.15 o 7 1 1 6423.33 5788.91 109.92 o 8 1 1 7616.55 6682.18 127.68 o 9 1 1 2957.82 2672.32 91.27 o 10 1 1 4287.85 3772.32 116.20 o 11 1 1 5.57 63.33 47.11 o -11 2 1 152.38 174.68 54.80 o -10 2 1 79.99 68.37 50.86 o -9 2 1 281.05 391.46 54.29 o -8 2 1 147.38 194.42 48.61 o -7 2 1 43.97 70.51 52.45 o -6 2 1 105.37 108.05 56.95 o -5 2 1 67.19 124.20 65.46 o -4 2 1 2535.82 3132.36 84.61 o -3 2 1 2907.72 3109.80 67.18 o -2 2 1 2156.12 2366.29 47.44 o -1 2 1 70.65 73.17 15.31 o 0 2 1 4187.89 4259.35 155.97 o 1 2 1 136.73 191.01 30.91 o 2 2 1 501.15 577.80 43.11 o 3 2 1 3337.55 4005.91 84.23 o 4 2 1 764.48 951.30 47.64 o 5 2 1 34.03 43.64 32.45 o 6 2 1 399.63 445.58 42.26 o 7 2 1 387.38 332.35 45.03 o 8 2 1 51.95 52.57 39.11 o 9 2 1 144.22 139.49 45.61 o 10 2 1 209.17 230.07 51.46 o 11 2 1 65.87 97.72 61.26 o -11 3 1 71.70 90.37 67.22 o -10 3 1 6408.61 6562.13 190.76 o -9 3 1 564.43 591.98 79.77 o -8 3 1 3920.57 4564.56 167.76 o -7 3 1 5863.01 7134.96 187.54 o -6 3 1 13037.37 15901.37 256.65 o -5 3 1 26380.17 28922.79 278.69 o -4 3 1 1084.87 909.63 49.41 o -3 3 1 43111.75 44757.84 249.58 o -2 3 1 9395.55 9218.58 99.94 o -1 3 1 63413.79 61624.77 227.06 o 0 3 1 323.18 319.66 17.76 o 1 3 1 43366.56 44195.49 236.19 o 2 3 1 4081.89 4473.22 91.43 o 3 3 1 43592.71 50695.65 327.29 o 4 3 1 10068.82 11819.37 178.59 o 5 3 1 13648.64 17038.20 227.44 o 6 3 1 17158.96 18347.04 242.03 o 7 3 1 14074.91 14562.98 225.26 o 8 3 1 3643.27 3812.01 123.86 o 9 3 1 995.97 960.29 76.69 o 10 3 1 4534.07 4283.81 142.19 o -10 4 1 182.66 130.91 97.36 o -9 4 1 66.01 106.35 79.10 o -8 4 1 7.48 95.67 71.16 o -7 4 1 2510.24 2809.86 130.59 o -6 4 1 4916.16 5641.20 148.29 o -5 4 1 1242.05 1236.26 66.76 o -4 4 1 228.31 333.85 41.00 o -3 4 1 4684.98 4809.13 91.07 o -2 4 1 4095.47 4218.84 77.53 o -1 4 1 9.35 27.73 20.63 o 0 4 1 49.92 57.53 17.80 o 1 4 1 834.67 882.20 44.25 o 2 4 1 3089.30 3316.32 83.40 o 3 4 1 350.64 351.62 45.08 o 4 4 1 935.40 1056.52 69.37 o 5 4 1 47.31 67.51 50.22 o 6 4 1 203.05 195.24 61.47 o 7 4 1 372.50 357.43 74.81 o 8 4 1 1473.70 1527.93 107.60 o 9 4 1 855.92 789.66 88.23 o 10 4 1 9.92 81.51 60.64 o -10 5 1 4487.38 4949.59 191.26 o -9 5 1 384.81 487.82 83.92 o -8 5 1 3382.83 3919.68 159.30 o -7 5 1 4508.01 4953.43 154.30 o -6 5 1 3921.81 3764.21 124.31 o -5 5 1 9472.28 9744.99 171.11 o -4 5 1 5954.23 6265.01 123.22 o -3 5 1 45165.34 45972.05 296.08 o -2 5 1 1103.62 957.44 49.06 o -1 5 1 23503.31 22381.29 181.93 o 0 5 1 292.30 289.39 30.16 o 1 5 1 27048.88 26218.58 218.92 o 2 5 1 3287.13 3277.48 87.45 o 3 5 1 18908.34 19953.63 223.46 o 4 5 1 3478.58 3909.00 115.06 o 5 5 1 11026.61 12477.71 214.74 o 6 5 1 12844.23 14621.70 248.71 o 7 5 1 5939.63 6368.21 182.77 o 8 5 1 2698.92 3207.18 144.30 o 9 5 1 798.94 808.04 95.06 o 10 5 1 3109.55 3950.01 180.10 o -9 6 1 106.62 101.62 75.59 o -8 6 1 471.92 480.33 83.94 o -7 6 1 758.71 836.23 78.89 o -6 6 1 3104.65 3102.48 116.01 o -5 6 1 12.67 53.78 39.99 o -4 6 1 1585.69 1657.03 72.58 o -3 6 1 1831.70 1941.78 72.15 o -2 6 1 11643.12 11165.88 151.95 o -1 6 1 257.84 241.70 33.28 o 0 6 1 79.80 150.68 21.61 o 1 6 1 11.87 45.27 33.67 o 2 6 1 5424.87 5679.89 119.60 o 3 6 1 62.05 56.15 41.76 o 4 6 1 913.79 934.84 68.48 o 5 6 1 98.35 71.13 52.91 o 6 6 1 414.71 450.08 69.24 o 7 6 1 755.54 788.13 85.67 o 8 6 1 1077.09 1267.46 98.94 o 9 6 1 218.83 377.78 83.95 o -9 7 1 101.31 103.83 77.23 o -8 7 1 4557.57 4982.22 175.06 o -7 7 1 1891.45 1853.34 106.37 o -6 7 1 1417.91 1308.79 84.89 o -5 7 1 6251.09 6044.54 151.57 o -4 7 1 8400.52 9051.66 169.95 o -3 7 1 12865.87 12891.78 189.84 o -2 7 1 1414.75 1408.82 65.06 o -1 7 1 19048.55 18421.12 206.46 o 0 7 1 189.00 177.09 25.91 o 1 7 1 15616.61 15143.55 201.21 o 2 7 1 1293.09 1392.89 69.39 o 3 7 1 16814.77 16691.97 230.69 o 4 7 1 11075.66 11151.67 201.95 o 5 7 1 6921.00 7000.27 176.85 o 6 7 1 2649.93 2911.55 124.32 o 7 7 1 1946.13 1923.48 110.55 o 8 7 1 4700.18 4745.40 173.96 o 9 7 1 570.23 767.78 95.31 o -8 8 1 516.45 550.63 83.58 o -7 8 1 174.35 109.27 68.50 o -6 8 1 402.57 500.86 68.83 o -5 8 1 174.93 191.11 51.19 o -4 8 1 1997.00 2022.03 92.47 o -3 8 1 1305.36 1435.10 76.27 o -2 8 1 2128.37 2286.68 86.94 o -1 8 1 103.16 127.83 37.59 o 0 8 1 1941.99 2049.40 57.95 o 1 8 1 236.10 208.47 47.25 o 2 8 1 3242.73 3289.20 108.66 o 3 8 1 429.09 412.23 53.91 o 4 8 1 1701.83 1851.08 97.79 o 5 8 1 537.26 480.68 66.44 o 6 8 1 515.39 456.00 71.77 o 7 8 1 528.13 94.43 70.23 o 8 8 1 470.00 402.15 84.41 o -7 9 1 803.09 824.00 83.79 o -6 9 1 721.24 869.58 83.62 o -5 9 1 3158.69 3196.22 128.30 o -4 9 1 1071.60 955.46 79.62 o -3 9 1 4186.47 4020.30 128.75 o -2 9 1 862.52 957.16 66.86 o -1 9 1 6977.74 6575.70 154.76 o 0 9 1 449.27 381.72 35.74 o 1 9 1 1588.23 1671.21 85.79 o 2 9 1 10.14 63.24 47.04 o 3 9 1 5730.85 5732.34 159.23 o 4 9 1 3576.69 3789.06 137.92 o 5 9 1 882.58 1048.78 88.45 o 6 9 1 330.81 540.00 67.50 o 7 9 1 1809.96 2097.48 125.36 o -6 10 1 852.29 900.20 91.39 o -5 10 1 270.87 113.09 70.89 o -4 10 1 2408.57 2315.30 113.04 o -3 10 1 261.59 143.55 62.02 o -2 10 1 1099.29 1049.76 79.95 o -1 10 1 71.37 68.99 51.31 o 0 10 1 2277.03 1672.07 1015.65 o 1 10 1 20.51 68.74 51.14 o 2 10 1 840.55 1044.83 82.38 o 3 10 1 428.66 394.68 67.10 o 4 10 1 1620.96 1803.67 106.10 o 5 10 1 324.53 386.50 68.21 o 6 10 1 702.71 763.62 85.91 o -5 11 1 737.06 562.15 83.63 o -4 11 1 517.12 562.06 78.43 o -3 11 1 2973.48 2800.83 123.93 o -2 11 1 736.38 813.35 79.36 o -1 11 1 2177.77 2071.27 108.20 o 0 11 1 2.18 71.86 37.79 o 1 11 1 2922.22 2767.38 123.18 o 2 11 1 284.31 368.12 63.47 o 3 11 1 2559.34 2485.08 128.23 o 4 11 1 515.58 458.84 74.91 o -2 12 1 551.42 649.77 76.18 o -1 12 1 133.72 83.46 62.07 o 0 12 1 1573.29 1594.42 74.00 o 1 12 1 13.23 81.16 60.37 o 2 12 1 463.15 601.49 75.78 o -11 0 2 1788.79 1632.88 88.43 o -10 0 2 749.12 833.10 61.52 o -9 0 2 9332.65 8534.81 151.73 o -8 0 2 7661.44 7238.80 130.07 o -7 0 2 12565.74 11951.53 151.84 o -6 0 2 9996.01 10000.93 128.50 o -5 0 2 25563.32 26229.14 189.62 o -4 0 2 48585.86 55202.95 293.40 o -3 0 2 10826.64 11507.65 119.28 o -2 0 2 25406.17 25908.79 120.61 o -1 0 2 115.53 111.47 8.70 o 1 0 2 267.87 264.09 12.70 o 2 0 2 104142.13 94228.80 226.41 o 3 0 2 61139.92 58045.08 203.38 o 4 0 2 53886.86 50094.41 216.03 o 5 0 2 5394.08 4626.76 76.68 o 6 0 2 24827.26 22917.93 186.63 o 7 0 2 21068.10 18572.77 186.97 o 8 0 2 58.52 109.88 31.39 o 9 0 2 6086.73 5418.31 123.35 o 10 0 2 835.76 708.87 61.07 o 11 0 2 6538.42 5949.50 149.43 o -11 1 2 251.85 241.74 53.07 o -10 1 2 568.57 531.68 56.51 o -9 1 2 7.87 49.21 36.60 o -8 1 2 720.26 700.63 52.99 o -7 1 2 37.15 46.37 34.49 o -6 1 2 2579.86 2511.14 76.15 o -5 1 2 33.69 74.92 55.74 o -4 1 2 776.76 918.62 38.60 o -3 1 2 2276.79 2362.84 45.66 o -2 1 2 9.31 20.71 15.41 o -1 1 2 3320.59 3057.70 34.33 o 0 1 2 1186.72 1197.89 79.12 o 1 1 2 2130.59 2083.86 36.34 o 2 1 2 14253.43 14614.88 101.64 o 3 1 2 1667.50 1582.43 40.57 o 4 1 2 35.41 29.53 21.97 o 5 1 2 108.31 108.67 25.56 o 6 1 2 593.29 532.14 39.42 o 7 1 2 12.95 44.49 33.09 o 8 1 2 368.61 328.13 43.61 o 9 1 2 9.54 49.10 36.52 o 10 1 2 10.24 74.48 46.69 o 11 1 2 38.20 64.75 48.17 o -11 2 2 2990.90 2901.50 116.63 o -10 2 2 576.60 580.14 66.31 o -9 2 2 6578.74 6327.05 161.49 o -8 2 2 9512.70 10124.70 206.34 o -7 2 2 12799.01 15518.49 276.67 o -6 2 2 8105.75 9626.67 183.34 o -5 2 2 23487.18 25509.51 226.97 o -4 2 2 24549.20 25944.93 187.37 o -3 2 2 339.77 314.32 25.26 o -2 2 2 12474.40 12743.84 95.89 o -1 2 2 1023.78 1002.68 26.84 o 0 2 2 89315.48 87603.80 8471.38 o 1 2 2 24696.37 29344.01 184.50 o 2 2 2 38475.18 42392.67 225.69 o 3 2 2 6684.46 6951.57 99.45 o 4 2 2 40223.88 39889.07 245.18 o 5 2 2 4556.47 4164.93 88.57 o 6 2 2 12754.83 11785.23 155.48 o 7 2 2 6048.20 5769.78 122.10 o 8 2 2 1412.37 1384.48 68.99 o 9 2 2 6186.30 5393.04 134.35 o 10 2 2 250.67 225.65 48.80 o -11 3 2 252.72 246.43 75.43 o -10 3 2 3.65 106.94 79.54 o -9 3 2 171.59 271.24 90.41 o -8 3 2 1557.71 2117.41 125.69 o -7 3 2 85.79 90.53 67.34 o -6 3 2 138.29 225.19 47.13 o -5 3 2 7936.21 8407.41 134.88 o -4 3 2 557.93 604.17 38.60 o -3 3 2 1123.47 1397.27 44.86 o -2 3 2 5766.58 5989.93 76.23 o -1 3 2 12851.56 12414.15 100.43 o 0 3 2 4710.48 4707.72 397.09 o 1 3 2 512.93 576.23 41.71 o 2 3 2 1311.86 1435.70 59.31 o 3 3 2 3138.53 4134.44 100.52 o 4 3 2 2647.69 3307.97 94.13 o 5 3 2 15.26 51.43 38.26 o 6 3 2 34.11 58.07 43.20 o 7 3 2 270.21 271.34 51.05 o 8 3 2 567.66 559.24 61.48 o 9 3 2 61.35 70.57 52.49 o 10 3 2 55.23 78.30 58.24 o -10 4 2 81.01 253.61 76.68 o -9 4 2 4193.60 4733.22 184.34 o -8 4 2 4958.55 5514.61 175.00 o -7 4 2 12067.04 12354.44 223.02 o -6 4 2 8544.09 8821.12 164.98 o -5 4 2 15344.66 15682.50 189.86 o -4 4 2 14896.11 15554.37 168.33 o -3 4 2 2292.63 2482.82 64.06 o -2 4 2 27681.66 27019.70 181.30 o -1 4 2 118.50 54.80 23.67 o 0 4 2 33923.82 32578.68 1165.03 o 1 4 2 14411.19 16303.20 177.23 o 2 4 2 40751.11 44717.27 309.22 o 3 4 2 4553.70 5122.51 114.86 o 4 4 2 33682.28 38231.54 327.81 o 5 4 2 11469.53 13530.11 219.40 o 6 4 2 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