#------------------------------------------------------------------------------ #$Date: 2010-10-08 09:13:40 +0300 (Fri, 08 Oct 2010) $ #$Revision: 1452 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2226092.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_2226092_Fobs loop_ _publ_author_name 'Merniz, Salah' 'Mokhtari, Mahiedine' 'Mousser, H\'enia' 'Ouahab, Lahc\`ene' 'Mousser, Abdelhamid' _publ_section_title ; Pentacarbonyl(imidazolidine-2-thione-\kS)tungsten(0) ; _journal_coeditor_code DN2555 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m629 _journal_page_last m630 _journal_volume 66 _journal_year 2010 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 84.071 _cell_angle_beta 85.042 _cell_angle_gamma 87.704 _cell_length_a 6.6520 _cell_length_b 7.8120 _cell_length_c 11.6240 _exptl_crystal_F_000 396.00 _reflns_d_resolution_high 0.7777 _[local]_cod_data_source_file dn2555Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title 'Imidazolidine-2-Thione-W(CO)5 complex' _shelx_refln_list_code 4 _shelx_f_calc_maximum 175.13 _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' 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 1 0 0 13366.72 13345.73 3919.61 o 2 0 0 6568.29 8086.67 161.86 o 3 0 0 2032.59 2371.04 87.43 o 4 0 0 585.19 637.62 33.07 o 5 0 0 138.78 125.88 19.41 o 6 0 0 2.36 4.51 3.76 o 7 0 0 277.01 290.98 12.60 o 8 0 0 223.74 253.12 13.39 o -8 1 0 192.74 187.65 18.17 o -7 1 0 575.54 682.71 66.57 o -6 1 0 641.80 725.42 27.25 o -5 1 0 3239.59 3860.47 206.19 o -4 1 0 5791.46 6269.39 236.43 o -3 1 0 11003.94 11699.95 348.86 o -2 1 0 7834.65 8589.37 150.59 o -1 1 0 3477.32 3518.42 122.54 o 1 1 0 4.16 42.30 3.92 o 2 1 0 1035.49 1059.34 101.68 o 3 1 0 2885.19 3049.64 65.82 o 4 1 0 2857.16 2879.50 65.73 o 5 1 0 4055.02 4628.69 192.82 o 6 1 0 2074.28 2303.04 191.87 o 7 1 0 776.38 943.82 36.19 o 8 1 0 310.74 327.06 37.50 o -8 2 0 126.98 141.76 32.05 o -7 2 0 378.25 430.87 42.74 o -6 2 0 382.90 420.58 16.11 o -5 2 0 177.80 191.43 18.53 o -4 2 0 6.88 12.50 4.85 o -3 2 0 1472.65 1558.77 75.95 o -2 2 0 6356.22 6581.80 134.40 o -1 2 0 140.79 167.09 9.02 o 0 2 0 14284.28 12590.73 292.16 o 1 2 0 11369.62 10653.06 250.05 o 2 2 0 17052.69 17477.27 406.57 o 3 2 0 10364.61 10510.49 381.28 o 4 2 0 2903.00 3018.39 121.67 o 5 2 0 181.13 217.75 23.84 o 6 2 0 1.54 1.74 12.36 o 7 2 0 41.35 23.11 13.23 o 8 2 0 39.71 8.87 18.61 o -8 3 0 9.23 5.83 10.68 o -7 3 0 189.32 204.95 16.43 o -6 3 0 563.44 630.24 22.45 o -5 3 0 1946.95 2023.23 50.49 o -4 3 0 2822.57 2872.79 82.56 o -3 3 0 3843.68 3768.13 83.23 o -2 3 0 3026.30 2751.79 84.82 o -1 3 0 5779.65 5327.04 130.67 o 0 3 0 2386.21 2352.50 66.64 o 1 3 0 597.47 578.39 18.30 o 2 3 0 57.50 62.27 4.49 o 3 3 0 1775.49 1429.46 37.65 o 4 3 0 3063.69 3149.79 132.71 o 5 3 0 988.39 1078.71 67.59 o 6 3 0 875.58 932.33 63.67 o 7 3 0 516.86 583.47 40.56 o 8 3 0 375.94 398.87 39.68 o -7 4 0 220.20 211.76 15.45 o -6 4 0 172.02 185.10 10.76 o -5 4 0 178.37 187.93 12.06 o -4 4 0 69.58 79.06 7.78 o -3 4 0 6.17 16.98 7.85 o -2 4 0 260.88 253.53 12.12 o -1 4 0 2604.19 2298.08 58.63 o 0 4 0 6703.41 5710.25 139.81 o 1 4 0 5045.16 4688.99 190.13 o 2 4 0 4037.72 3837.37 97.32 o 3 4 0 3653.73 3217.53 108.73 o 4 4 0 2409.30 2561.67 112.07 o 5 4 0 1665.79 1802.46 106.84 o 6 4 0 221.40 167.74 29.65 o 7 4 0 14.11 -10.03 15.55 o -7 5 0 14.35 10.67 8.19 o -6 5 0 57.94 54.25 8.43 o -5 5 0 313.10 308.49 14.88 o -4 5 0 1145.20 1218.75 32.86 o -3 5 0 2891.78 2813.75 74.22 o -2 5 0 2698.30 2496.55 77.40 o -1 5 0 2170.51 2119.43 60.49 o 0 5 0 2229.89 2069.43 62.02 o 1 5 0 485.48 455.77 44.26 o 2 5 0 75.61 68.29 6.00 o 3 5 0 126.26 116.42 8.07 o 4 5 0 206.95 163.82 7.27 o 5 5 0 400.12 458.75 36.34 o 6 5 0 532.54 599.03 41.43 o 7 5 0 329.97 311.94 38.37 o -6 6 0 111.05 105.54 9.59 o -5 6 0 211.34 221.38 12.75 o -4 6 0 203.90 212.93 10.75 o -3 6 0 9.53 51.91 38.01 o -2 6 0 12.00 44.58 12.50 o -1 6 0 227.57 248.91 54.66 o 0 6 0 652.22 643.21 23.03 o 1 6 0 701.23 712.31 25.44 o 2 6 0 1167.70 1230.56 46.95 o 3 6 0 1792.31 1837.47 104.73 o 4 6 0 842.94 859.65 28.05 o 5 6 0 675.92 705.43 50.15 o 6 6 0 115.22 87.51 27.04 o -5 7 0 70.96 55.44 15.55 o -4 7 0 177.72 179.30 11.66 o -3 7 0 360.30 365.37 17.51 o -2 7 0 619.71 636.79 67.52 o -1 7 0 699.99 772.01 27.85 o 0 7 0 1103.39 1141.91 42.66 o 1 7 0 847.48 940.02 77.55 o 2 7 0 116.22 134.67 23.33 o 3 7 0 1.37 29.69 8.87 o 4 7 0 28.35 29.65 8.58 o 5 7 0 48.36 21.37 18.75 o 6 7 0 42.43 38.37 19.19 o -4 8 0 72.00 68.59 8.35 o -3 8 0 70.78 64.32 8.96 o -2 8 0 38.31 51.01 9.35 o -1 8 0 0.15 16.50 9.03 o 0 8 0 155.77 217.69 28.85 o 1 8 0 310.58 359.83 29.07 o 2 8 0 269.41 289.61 14.91 o 3 8 0 274.27 301.72 17.89 o 4 8 0 190.87 207.72 16.28 o 5 8 0 183.39 133.15 25.44 o -3 9 0 65.83 66.28 13.66 o -2 9 0 114.65 92.83 13.66 o -1 9 0 184.95 179.60 13.38 o 0 9 0 186.92 232.54 16.71 o 1 9 0 167.30 216.86 20.50 o 2 9 0 129.85 134.66 11.82 o 3 9 0 55.95 60.24 16.72 o -3 -9 1 94.78 106.91 36.78 o -2 -9 1 62.31 52.51 8.94 o -1 -9 1 9.61 13.26 7.23 o 0 -9 1 3.07 8.02 5.34 o 1 -9 1 0.42 3.97 8.50 o 2 -9 1 18.38 38.00 11.49 o 3 -9 1 30.82 30.67 15.55 o -5 -8 1 2.55 11.92 18.90 o -4 -8 1 11.44 16.82 6.54 o -3 -8 1 87.21 101.37 14.39 o -2 -8 1 130.42 149.25 12.79 o -1 -8 1 305.35 318.52 16.28 o 0 -8 1 477.18 550.07 24.96 o 1 -8 1 410.09 501.94 24.10 o 2 -8 1 357.05 396.95 21.26 o 3 -8 1 157.01 146.44 14.11 o 4 -8 1 34.97 22.12 5.97 o -6 -7 1 188.84 194.49 34.01 o -5 -7 1 325.95 322.55 33.00 o -4 -7 1 564.57 566.17 31.98 o -3 -7 1 411.41 471.56 18.77 o -2 -7 1 888.35 1004.48 31.99 o -1 -7 1 837.16 907.86 76.10 o 0 -7 1 233.09 255.87 16.66 o 1 -7 1 5.39 22.86 22.75 o 2 -7 1 46.59 71.13 10.97 o 3 -7 1 145.48 172.95 17.23 o 4 -7 1 92.76 90.50 8.25 o 5 -7 1 67.74 51.44 8.94 o -6 -6 1 129.57 112.07 27.04 o -5 -6 1 279.62 259.90 31.83 o -4 -6 1 136.05 126.32 6.83 o -3 -6 1 46.98 52.83 14.83 o -2 -6 1 219.65 224.53 11.49 o -1 -6 1 1312.88 1353.72 42.21 o 0 -6 1 1824.30 1701.64 49.25 o 1 -6 1 1210.38 1282.06 64.90 o 2 -6 1 1357.77 1324.78 42.88 o 3 -6 1 822.52 819.55 28.96 o 4 -6 1 741.71 796.71 27.01 o 5 -6 1 161.91 181.18 10.50 o 6 -6 1 24.04 19.83 5.60 o -7 -5 1 2.80 9.30 13.23 o -6 -5 1 111.21 92.59 17.44 o -5 -5 1 653.31 648.74 51.31 o -4 -5 1 2587.07 2735.52 124.72 o -3 -5 1 3148.67 3249.69 166.00 o -2 -5 1 1582.17 1534.71 45.71 o -1 -5 1 2364.78 2316.24 66.12 o 0 -5 1 1848.45 1701.72 113.23 o 1 -5 1 776.20 769.55 25.32 o 2 -5 1 422.72 391.76 16.66 o 3 -5 1 1.33 16.21 9.74 o 4 -5 1 324.68 338.77 14.05 o 5 -5 1 300.29 321.64 14.48 o 6 -5 1 205.18 207.69 20.86 o 7 -5 1 134.04 134.92 10.83 o -7 -4 1 454.30 468.49 44.48 o -6 -4 1 555.57 598.01 46.95 o -5 -4 1 1112.64 1172.90 76.46 o -4 -4 1 104.78 122.97 19.04 o -3 -4 1 105.98 111.70 6.40 o -2 -4 1 41.34 39.92 5.01 o -1 -4 1 173.10 168.37 8.82 o 0 -4 1 1348.57 1243.31 36.88 o 1 -4 1 1857.92 1615.83 94.70 o 2 -4 1 9064.53 8597.42 316.74 o 3 -4 1 2966.92 2751.64 59.35 o 4 -4 1 1893.85 1897.35 51.09 o 5 -4 1 613.77 670.34 21.86 o 6 -4 1 200.93 219.17 10.70 o 7 -4 1 75.49 70.77 9.29 o -8 -3 1 18.63 16.72 10.47 o -7 -3 1 8.65 10.32 15.26 o -6 -3 1 211.14 202.78 25.29 o -5 -3 1 771.54 925.94 60.76 o -4 -3 1 769.85 725.20 46.37 o -3 -3 1 6052.72 6355.25 234.46 o -2 -3 1 7906.68 7055.72 166.67 o -1 -3 1 17642.80 16086.21 378.35 o 0 -3 1 9532.64 9045.47 329.38 o 1 -3 1 2600.77 2649.67 116.94 o 2 -3 1 428.08 407.39 16.13 o 3 -3 1 467.45 456.00 14.91 o 4 -3 1 0.31 8.29 6.83 o 5 -3 1 122.33 128.34 8.71 o 6 -3 1 276.90 295.59 13.52 o 7 -3 1 420.68 520.01 21.07 o 8 -3 1 183.23 192.60 15.47 o -8 -2 1 409.23 416.02 39.97 o -7 -2 1 618.17 754.56 56.40 o -6 -2 1 751.77 886.11 62.36 o -5 -2 1 2983.77 3462.02 148.70 o -4 -2 1 3356.28 3865.54 164.26 o -3 -2 1 2342.24 2541.46 105.09 o -2 -2 1 864.29 701.09 266.30 o -1 -2 1 528.90 562.57 16.96 o 0 -2 1 6646.73 6658.98 165.55 o 1 -2 1 116.01 140.27 13.16 o 2 -2 1 2959.94 3054.53 154.44 o 3 -2 1 4461.31 4355.36 89.01 o 4 -2 1 6082.36 6639.30 175.96 o 5 -2 1 2847.33 3244.52 73.28 o 6 -2 1 995.40 1147.89 31.54 o 7 -2 1 342.87 390.58 22.60 o 8 -2 1 45.12 36.21 8.60 o -8 -1 1 128.06 102.62 20.35 o -7 -1 1 117.68 103.44 5.05 o -6 -1 1 70.55 68.22 8.79 o -5 -1 1 681.05 710.28 52.11 o -4 -1 1 1821.48 1855.93 83.94 o -3 -1 1 5661.07 6302.54 288.17 o -2 -1 1 2821.77 3212.88 129.08 o -1 -1 1 18579.86 22161.19 726.51 o 1 -1 1 20273.24 22440.14 517.00 o 2 -1 1 4441.17 5203.60 91.88 o 3 -1 1 2122.77 2274.44 44.92 o 4 -1 1 351.65 398.84 28.56 o 5 -1 1 29.80 43.40 5.09 o 6 -1 1 251.90 256.18 37.87 o 7 -1 1 169.85 163.43 12.72 o 8 -1 1 178.14 205.30 17.15 o -8 0 1 243.76 242.00 18.44 o -7 0 1 798.50 931.46 27.37 o -6 0 1 1775.16 2137.07 84.89 o -5 0 1 3438.16 3832.97 157.35 o -4 0 1 3828.84 4193.93 132.06 o -3 0 1 2792.83 3034.44 137.36 o -2 0 1 778.08 863.81 32.85 o -1 0 1 1703.12 2134.75 56.99 o 2 0 1 7613.70 9878.32 198.76 o 3 0 1 4815.42 5609.61 118.74 o 4 0 1 3952.81 4679.03 130.31 o 5 0 1 1952.23 2327.09 72.90 o 6 0 1 874.26 1036.09 51.53 o 7 0 1 1057.94 1220.23 37.33 o 8 0 1 233.62 236.86 13.06 o -8 1 1 239.55 249.89 15.92 o -7 1 1 139.55 176.60 18.68 o -6 1 1 65.66 64.08 6.18 o -5 1 1 0.41 7.78 5.01 o -4 1 1 376.88 376.96 13.37 o -3 1 1 2946.91 3167.51 85.11 o -2 1 1 5114.62 5715.36 242.97 o 0 1 1 19946.42 7857.83 274.87 o 1 1 1 16642.52 17344.41 577.95 o 2 1 1 14098.31 13765.04 3534.27 o 3 1 1 3299.12 3667.43 428.52 o 4 1 1 901.99 901.00 77.55 o 5 1 1 605.94 613.75 36.63 o 6 1 1 18.69 17.01 4.09 o 7 1 1 110.04 99.84 20.93 o 8 1 1 190.09 209.48 10.54 o -8 2 1 85.78 73.22 8.71 o -7 2 1 205.82 219.27 11.49 o -6 2 1 705.42 829.92 26.75 o -5 2 1 3045.97 3281.08 196.09 o -4 2 1 5053.13 5133.02 116.29 o -3 2 1 10794.53 11165.10 228.37 o -2 2 1 8373.66 7648.83 332.73 o -1 2 1 532.59 535.43 18.33 o 0 2 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-3 7 1 34.09 58.41 19.77 o -2 7 1 15.87 34.81 7.08 o -1 7 1 17.54 63.58 15.70 o 0 7 1 66.18 123.95 32.63 o 1 7 1 497.65 516.69 19.83 o 2 7 1 866.05 941.94 31.90 o 3 7 1 943.26 1047.48 37.58 o 4 7 1 669.93 737.84 30.38 o 5 7 1 244.60 212.08 10.61 o 6 7 1 77.25 59.31 22.97 o -4 8 1 53.90 36.52 6.95 o -3 8 1 116.72 110.51 22.75 o -2 8 1 194.82 199.95 13.16 o -1 8 1 363.51 379.62 35.32 o 0 8 1 744.68 836.17 33.95 o 1 8 1 365.58 430.43 18.58 o 2 8 1 85.83 148.93 27.69 o 3 8 1 44.01 53.63 7.39 o 4 8 1 0.06 27.91 8.14 o -3 9 1 42.43 28.35 13.81 o -2 9 1 23.60 12.48 8.91 o -1 9 1 0.96 24.90 10.32 o 0 9 1 19.19 45.01 7.64 o 1 9 1 61.05 90.28 12.42 o 2 9 1 58.00 82.69 9.27 o 3 9 1 106.05 105.99 11.99 o 0 10 1 68.46 63.69 12.44 o -3 -9 2 23.54 15.05 7.26 o -2 -9 2 138.72 157.82 13.03 o -1 -9 2 209.69 254.26 22.17 o 0 -9 2 123.59 128.31 19.62 o 1 -9 2 118.63 122.39 17.52 o 2 -9 2 92.35 75.23 8.40 o 3 -9 2 52.18 53.64 14.10 o -4 -8 2 210.65 182.57 15.26 o -3 -8 2 235.68 266.15 25.15 o -2 -8 2 72.05 79.66 9.80 o -1 -8 2 106.25 133.65 10.47 o 0 -8 2 71.15 75.91 9.75 o 1 -8 2 5.04 3.66 6.95 o 2 -8 2 13.02 18.08 6.27 o 3 -8 2 58.49 48.65 8.87 o 4 -8 2 95.30 101.80 10.84 o -5 -7 2 5.07 8.87 16.86 o -4 -7 2 7.33 11.24 12.94 o -3 -7 2 39.89 36.84 7.49 o -2 -7 2 40.33 31.15 6.78 o -1 -7 2 496.57 560.30 23.02 o 0 -7 2 650.91 716.19 28.82 o 1 -7 2 848.43 857.47 32.34 o 2 -7 2 663.00 718.59 30.36 o 3 -7 2 364.41 392.75 20.51 o 4 -7 2 84.76 89.07 19.26 o 5 -7 2 33.98 19.08 6.28 o -6 -6 2 207.63 173.70 26.02 o -5 -6 2 520.01 512.54 36.63 o -4 -6 2 697.40 691.47 27.91 o -3 -6 2 1509.29 1664.34 62.94 o -2 -6 2 1582.68 1670.02 103.79 o -1 -6 2 1097.41 1102.25 36.23 o 0 -6 2 401.68 431.62 20.83 o 1 -6 2 14.17 17.97 7.39 o 2 -6 2 38.79 36.92 8.97 o 3 -6 2 29.52 13.46 27.18 o 4 -6 2 126.92 134.27 15.55 o 5 -6 2 145.38 145.15 10.68 o 6 -6 2 155.23 170.85 28.49 o -7 -5 2 157.60 200.60 29.51 o -6 -5 2 375.91 390.73 34.45 o -5 -5 2 476.59 529.69 34.74 o -4 -5 2 559.35 570.83 35.61 o -3 -5 2 40.26 38.04 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