#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/98/2229889.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_2229889_Fobs loop_ _publ_author_name 'Merniz, Salah' 'Mokhtari, Mahiedine' 'Bouacida, Sofiane' 'Ouahab, Lahc\`ene' 'Mousser, Abdelhamid' _publ_section_title ; (Benzenecarbothioamide-\kS)pentacarbonyltungsten(0) ; _journal_coeditor_code ZK2003 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m429 _journal_page_last m430 _journal_volume 67 _journal_year 2011 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 91.850 _cell_angle_gamma 90.000 _cell_length_a 7.3110 _cell_length_b 19.5670 _cell_length_c 20.3420 _exptl_crystal_F_000 1728.00 _reflns_d_resolution_high 0.7705 _[local]_cod_data_source_file zk2003Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' import in P 21/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 420.25 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 4 0 0 151246.30 162637.64 3031.48 o 6 0 0 28504.64 30690.06 552.36 o 8 0 0 6608.58 7364.43 312.56 o 2 1 0 422.42 456.09 15.44 o 3 1 0 66727.57 62965.19 733.54 o 4 1 0 1356.25 1442.88 65.55 o 5 1 0 29830.75 30134.54 369.41 o 6 1 0 66.37 110.07 24.81 o 7 1 0 4633.86 4905.47 177.98 o 8 1 0 0.62 -53.10 53.10 o 9 1 0 489.32 287.43 89.06 o 0 2 0 4492.31 3138.38 124.85 o 1 2 0 1840.52 1222.19 206.46 o 2 2 0 11039.68 9973.12 147.21 o 3 2 0 1052.80 1041.82 35.51 o 4 2 0 1200.96 1278.83 28.77 o 5 2 0 1119.81 1124.37 41.32 o 6 2 0 441.55 538.22 33.60 o 7 2 0 124.71 138.04 24.81 o 8 2 0 914.04 826.57 70.57 o 9 2 0 60.95 13.86 87.63 o 1 3 0 343.39 343.86 81.87 o 2 3 0 1239.92 1187.02 32.82 o 3 3 0 6943.33 6295.26 163.22 o 4 3 0 6816.40 6563.47 106.07 o 5 3 0 2721.84 2776.91 147.70 o 6 3 0 4764.32 4833.17 282.25 o 7 3 0 2209.91 2307.37 142.01 o 8 3 0 1806.47 1950.13 118.11 o 9 3 0 814.40 605.30 152.69 o 0 4 0 15069.63 11729.36 430.97 o 1 4 0 1508.60 1463.56 49.33 o 2 4 0 4108.68 3985.52 77.17 o 3 4 0 1368.96 1333.50 38.26 o 4 4 0 2118.56 2045.30 49.22 o 5 4 0 6263.29 6322.20 236.36 o 6 4 0 740.29 824.76 114.54 o 7 4 0 3418.77 3561.47 226.96 o 8 4 0 83.51 73.05 32.35 o 9 4 0 1202.44 480.04 212.74 o 1 5 0 44388.60 36827.53 887.19 o 2 5 0 13630.07 12523.26 462.36 o 3 5 0 57416.55 56696.11 949.57 o 4 5 0 6214.99 6126.25 132.10 o 5 5 0 20090.90 21172.10 346.99 o 6 5 0 3037.84 3147.61 451.17 o 7 5 0 6507.14 7053.81 501.97 o 8 5 0 2523.84 2748.48 136.55 o 9 5 0 1110.23 763.63 212.73 o 0 6 0 31763.85 26318.69 943.36 o 1 6 0 463.56 496.55 54.57 o 2 6 0 51183.71 45602.79 1117.99 o 3 6 0 14431.00 13534.64 296.66 o 4 6 0 26221.70 25331.81 442.23 o 5 6 0 6772.41 7417.11 137.46 o 6 6 0 6569.31 7180.93 527.09 o 7 6 0 4081.08 4477.48 429.56 o 8 6 0 1791.39 1909.63 212.88 o 9 6 0 825.51 425.35 169.05 o 2 7 0 2824.54 2615.16 153.51 o 3 7 0 150.12 169.83 25.44 o 4 7 0 3700.80 3654.99 109.59 o 5 7 0 39.08 82.13 62.67 o 6 7 0 3101.64 3343.64 339.04 o 7 7 0 4.85 63.35 166.21 o 8 7 0 1716.71 1356.40 140.31 o 9 7 0 16.32 -92.64 196.18 o 0 8 0 44950.79 36184.06 1254.76 o 2 8 0 32227.42 30674.13 752.38 o 3 8 0 3586.60 3272.98 87.72 o 4 8 0 28991.97 30639.58 618.47 o 5 8 0 5052.82 5478.38 148.06 o 6 8 0 10264.84 11740.20 297.60 o 7 8 0 1419.70 1345.37 166.44 o 8 8 0 1337.66 1084.48 132.05 o 9 8 0 812.37 392.62 239.93 o 2 9 0 2599.48 2540.49 87.60 o 3 9 0 24347.86 24514.05 627.99 o 4 9 0 4649.85 4688.38 118.66 o 5 9 0 12144.98 12322.51 746.48 o 6 9 0 3041.04 3459.40 169.49 o 7 9 0 1675.30 1749.01 139.19 o 8 9 0 2019.69 1890.50 152.11 o 2 10 0 61.93 168.95 27.25 o 3 10 0 3271.02 3104.06 284.76 o 4 10 0 103.08 143.01 39.45 o 5 10 0 4796.39 5409.73 137.72 o 6 10 0 25.77 50.00 111.71 o 7 10 0 2112.97 2225.93 259.37 o 8 10 0 144.11 48.16 97.37 o 2 11 0 142.63 43.60 32.70 o 3 11 0 1420.83 1307.70 108.81 o 4 11 0 1531.65 1567.94 207.48 o 5 11 0 498.91 545.40 111.77 o 6 11 0 2007.79 1877.60 93.07 o 7 11 0 1162.41 1154.96 82.97 o 8 11 0 399.93 300.44 111.88 o 1 12 0 1891.99 1858.27 114.78 o 2 12 0 5150.19 4666.98 153.74 o 3 12 0 1132.18 1241.31 180.10 o 4 12 0 2962.47 2964.78 237.90 o 5 12 0 1260.71 1181.53 66.26 o 6 12 0 155.92 93.96 84.48 o 7 12 0 215.63 134.83 49.05 o 8 12 0 16.34 15.68 76.29 o 1 13 0 64706.43 71158.79 1747.03 o 2 13 0 746.66 774.60 54.55 o 3 13 0 33759.55 36599.49 2541.93 o 4 13 0 723.08 746.37 55.25 o 5 13 0 11002.86 12688.56 846.28 o 6 13 0 290.21 220.02 76.31 o 7 13 0 2438.16 2507.00 207.53 o 8 13 0 174.85 -49.05 174.40 o 0 14 0 47737.04 53612.44 1884.90 o 1 14 0 556.72 654.42 76.35 o 2 14 0 34947.56 37592.86 944.94 o 3 14 0 11.90 60.80 72.91 o 4 14 0 16519.63 17975.66 846.35 o 5 14 0 182.27 189.46 45.09 o 6 14 0 6992.92 7405.75 647.31 o 7 14 0 74.22 78.95 106.27 o 1 15 0 17805.53 18902.47 529.40 o 2 15 0 395.67 354.38 49.07 o 3 15 0 8706.31 9669.05 1180.66 o 4 15 0 739.44 614.93 357.22 o 5 15 0 2382.17 2675.09 456.11 o 6 15 0 336.85 146.50 155.35 o 7 15 0 321.55 137.51 69.15 o 0 16 0 3879.96 4506.14 257.34 o 1 16 0 97.31 130.80 43.60 o 2 16 0 1409.40 1479.20 92.79 o 3 16 0 52.51 30.41 40.87 o 4 16 0 637.42 430.12 207.21 o 5 16 0 730.43 522.11 223.58 o 6 16 0 56.42 129.13 52.51 o 7 16 0 589.22 527.97 129.53 o 1 17 0 392.44 577.89 76.32 o 2 17 0 20.54 179.83 54.49 o 3 17 0 307.05 199.41 36.63 o 4 17 0 350.05 333.93 109.02 o 5 17 0 21.03 82.68 70.84 o 6 17 0 590.30 466.60 139.03 o 0 18 0 5533.96 7735.94 361.85 o 1 18 0 115.18 59.95 65.40 o 2 18 0 4905.02 6310.37 235.54 o 3 18 0 835.35 527.10 68.17 o 4 18 0 3339.64 3361.68 593.17 o 5 18 0 912.76 773.37 223.61 o 6 18 0 1092.50 1309.46 627.27 o 1 19 0 8895.21 13513.06 406.99 o 2 19 0 650.74 594.55 111.79 o 3 19 0 6958.23 5820.56 1558.17 o 4 19 0 572.19 289.63 193.55 o 5 19 0 2761.49 2443.99 557.20 o 6 19 0 565.68 207.17 190.82 o 0 20 0 1167.89 1778.57 196.41 o 1 20 0 77.96 38.15 81.75 o 2 20 0 1362.39 1691.30 316.48 o 3 20 0 262.97 145.17 89.94 o 4 20 0 844.47 1029.67 150.53 o 5 20 0 674.46 709.13 180.00 o 1 21 0 1428.00 1560.65 147.33 o 2 21 0 686.63 837.48 87.28 o 3 21 0 634.87 552.65 50.00 o 4 21 0 1031.49 866.53 134.82 o 5 21 0 238.62 167.09 129.04 o 0 22 0 1487.79 2122.73 234.65 o 1 22 0 164.03 201.66 65.40 o 2 22 0 1562.56 2033.52 141.88 o 3 22 0 883.47 1250.28 231.78 o 4 22 0 1090.97 1335.41 439.08 o 1 23 0 65.24 -54.50 106.27 o 2 23 0 360.25 381.57 87.22 o 3 23 0 44.67 -107.07 107.07 o 4 23 0 720.94 835.19 286.26 o 0 24 0 95.87 316.09 201.64 o 1 24 0 8.00 -88.01 155.31 o 2 24 0 60.40 392.37 217.98 o 3 24 0 37.47 182.52 123.95 o 1 25 0 231.59 98.11 179.86 o -9 0 1 3356.43 3568.77 327.91 o -7 0 1 10173.82 11082.56 247.87 o -5 0 1 25452.70 24399.52 434.80 o -3 0 1 15214.00 13906.69 248.23 o -1 0 1 6938.76 6556.99 239.26 o 1 0 1 214.35 207.37 16.37 o 3 0 1 1919.17 1921.29 60.21 o 5 0 1 714.42 752.78 38.18 o 7 0 1 247.11 321.59 65.41 o 9 0 1 29.08 -125.34 130.79 o -9 1 1 38.69 -179.83 179.83 o -8 1 1 2582.03 2456.78 119.56 o -7 1 1 319.68 328.06 29.70 o -6 1 1 2351.58 2522.09 50.24 o -5 1 1 1520.57 1597.65 38.62 o -4 1 1 2423.95 2252.47 46.44 o -3 1 1 3175.04 3205.22 53.93 o -2 1 1 3750.57 3447.01 62.21 o -1 1 1 9529.81 7181.07 513.32 o 1 1 1 13058.12 10862.02 748.88 o 2 1 1 5047.01 4205.49 121.93 o 3 1 1 8760.85 7883.94 166.78 o 4 1 1 10620.61 9892.44 247.02 o 5 1 1 7467.89 7215.07 119.15 o 6 1 1 3157.85 3430.90 103.93 o 7 1 1 2142.72 2105.01 90.70 o 8 1 1 992.14 879.19 65.45 o 9 1 1 718.76 427.56 89.78 o -9 2 1 22.37 -56.55 168.93 o -8 2 1 2.70 35.63 66.56 o -7 2 1 681.98 701.32 40.21 o -6 2 1 5.72 9.99 22.17 o -5 2 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