#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:08:24 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180968 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/48/2204894.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_2204894_Fobs loop_ _publ_author_name 'Friedrich, Holger B.' 'Onani, Martin O.' 'Rademeyer, Melanie' _publ_section_title ; Tricarbonyl(\h^5^-cyclopentadienyl)(3-iodopropyl)tungsten(II) ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m144 _journal_page_last m146 _journal_volume 61 _journal_year 2005 _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 95.625 _cell_angle_gamma 90.000 _cell_length_a 14.5089 _cell_length_b 6.9285 _cell_length_c 12.8064 _exptl_crystal_F_000 912.00 _reflns_d_resolution_high 0.6733 _cod_data_source_file hb6131Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' holger3 in P 21/a na c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 397.06 _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 4 0 0 8769.72 8030.05 147.13 o 5 0 0 1831.52 1929.86 132.75 o 6 0 0 86517.70 82100.06 2251.55 o 7 0 0 5868.07 6190.59 157.95 o 8 0 0 20277.98 20726.57 246.97 o 9 0 0 15237.16 15222.75 228.30 o 10 0 0 4994.62 5216.16 166.90 o 11 0 0 26484.78 27974.00 747.08 o 12 0 0 3038.40 3400.44 225.09 o 13 0 0 3500.75 3545.07 166.76 o 14 0 0 23758.50 25138.52 1071.65 o 15 0 0 540.43 724.05 248.89 o 16 0 0 2480.77 2437.16 151.35 o 17 0 0 13188.27 13550.00 677.50 o 18 0 0 4005.19 4234.19 225.90 o 19 0 0 2846.77 2907.70 313.24 o 20 0 0 7131.73 7122.62 290.76 o 3 1 0 11864.78 11876.77 431.89 o 4 1 0 5670.02 5758.08 108.49 o 5 1 0 52172.42 50977.51 361.88 o 6 1 0 46293.59 45794.79 351.92 o 7 1 0 2998.68 3100.79 74.48 o 8 1 0 21693.58 21589.63 483.53 o 9 1 0 43648.36 46873.41 1494.74 o 10 1 0 209.08 227.99 55.96 o 11 1 0 13888.71 13822.04 494.36 o 12 1 0 30417.36 31883.06 366.62 o 13 1 0 468.79 571.15 72.26 o 14 1 0 1919.13 1805.46 102.22 o 15 1 0 17102.44 17732.39 554.89 o 16 1 0 67.78 106.90 76.24 o 17 1 0 94.98 105.70 47.84 o 18 1 0 6130.02 6225.06 303.36 o 19 1 0 3.02 40.96 46.45 o 20 1 0 1360.04 1116.89 110.39 o 0 2 0 4438.09 3638.67 163.94 o 1 2 0 37092.38 29821.47 275.06 o 2 2 0 15682.56 13747.54 143.39 o 3 2 0 18066.02 16627.11 457.72 o 4 2 0 12286.02 11787.34 219.98 o 5 2 0 9941.20 9405.05 114.15 o 6 2 0 11294.74 10987.24 111.60 o 7 2 0 4500.69 4265.42 111.56 o 8 2 0 335.77 230.25 50.24 o 9 2 0 2775.98 2582.86 78.94 o 10 2 0 265.98 265.02 46.42 o 11 2 0 29.85 56.11 43.53 o 12 2 0 32.71 54.11 33.35 o 13 2 0 1250.17 1074.78 82.53 o 14 2 0 1498.25 1403.16 88.01 o 15 2 0 884.96 791.59 74.33 o 16 2 0 1543.04 1486.49 91.32 o 17 2 0 1500.53 1386.20 108.11 o 18 2 0 718.83 640.26 112.44 o 19 2 0 2120.76 2077.70 150.33 o 20 2 0 1093.41 1146.01 115.11 o 1 3 0 16168.42 13653.91 467.04 o 2 3 0 8063.37 6993.92 116.49 o 3 3 0 565.43 602.17 66.62 o 4 3 0 36204.07 32270.35 1205.61 o 5 3 0 91.86 190.82 36.96 o 6 3 0 570.87 644.98 55.39 o 7 3 0 40684.28 39452.99 355.48 o 8 3 0 4076.90 4113.06 93.46 o 9 3 0 99.75 140.15 36.53 o 10 3 0 36088.45 34834.81 973.74 o 11 3 0 3773.71 3650.92 125.12 o 12 3 0 697.05 688.43 70.76 o 13 3 0 16997.15 16312.92 517.08 o 14 3 0 4729.38 4294.07 120.73 o 15 3 0 595.34 484.69 66.68 o 16 3 0 3391.32 3428.01 287.82 o 17 3 0 4188.29 4197.62 159.04 o 18 3 0 1811.57 1782.55 108.41 o 19 3 0 128.87 123.19 84.39 o 20 3 0 2727.87 2836.07 181.86 o 0 4 0 8422.43 7678.71 235.27 o 1 4 0 26988.53 23230.65 291.74 o 2 4 0 51625.84 51770.43 6808.53 o 3 4 0 11805.47 11368.58 552.82 o 4 4 0 7541.41 6954.94 134.66 o 5 4 0 38820.16 36331.04 1130.05 o 6 4 0 5172.06 4966.16 123.04 o 7 4 0 83.49 150.15 46.63 o 8 4 0 31814.10 31974.80 277.72 o 9 4 0 7602.93 7296.59 130.36 o 10 4 0 3867.85 3731.80 135.92 o 11 4 0 17734.86 17353.52 326.59 o 12 4 0 2224.67 1996.05 111.52 o 13 4 0 5956.83 5578.45 220.16 o 14 4 0 5338.47 5364.74 183.84 o 15 4 0 1079.98 886.73 105.37 o 16 4 0 8600.87 8637.71 217.66 o 17 4 0 2291.94 2222.14 145.47 o 18 4 0 17.27 96.85 100.64 o 19 4 0 7411.72 7623.12 226.11 o 1 5 0 13917.81 12965.34 231.04 o 2 5 0 7678.54 6879.88 177.48 o 3 5 0 59.71 45.76 40.80 o 4 5 0 25827.26 26759.99 1607.55 o 5 5 0 228.51 366.62 106.36 o 6 5 0 126.17 138.92 102.61 o 7 5 0 13351.37 13713.93 248.04 o 8 5 0 151.81 160.71 48.15 o 9 5 0 306.91 274.12 61.58 o 10 5 0 10917.47 10745.37 168.62 o 11 5 0 1420.64 1320.90 130.21 o 12 5 0 1031.98 833.13 112.41 o 13 5 0 5456.59 5241.67 179.93 o 14 5 0 1930.18 1920.09 217.81 o 15 5 0 1843.04 1679.72 228.86 o 16 5 0 2785.29 2481.36 246.63 o 17 5 0 2279.26 2171.32 246.57 o 0 6 0 1643.13 1188.55 146.46 o 1 6 0 1220.85 1080.19 116.69 o 2 6 0 487.52 359.68 84.74 o 3 6 0 1385.96 901.65 159.74 o 4 6 0 564.81 673.69 108.48 o 5 6 0 819.13 802.25 115.22 o 6 6 0 380.18 394.39 116.66 o 7 6 0 760.19 726.95 95.37 o 8 6 0 72.77 87.23 70.17 o 9 6 0 42.71 35.04 64.01 o 10 6 0 211.61 115.60 83.13 o 11 6 0 42.61 256.39 125.56 o 12 6 0 0.88 135.66 131.43 o 13 6 0 1.68 127.84 125.01 o 14 6 0 0.04 97.71 123.63 o 15 6 0 103.61 152.06 161.46 o 16 6 0 26.56 105.34 120.70 o 1 7 0 6340.47 5908.26 287.32 o 2 7 0 4947.57 4871.93 282.24 o 3 7 0 668.64 559.36 135.29 o 4 7 0 6471.92 6781.08 797.10 o 5 7 0 1764.77 1768.27 136.13 o 6 7 0 1563.76 1753.43 143.21 o 7 7 0 2682.81 2932.11 196.01 o 8 7 0 783.53 792.86 158.59 o 9 7 0 2803.29 2906.47 216.36 o 10 7 0 1536.01 1608.65 190.67 o 11 7 0 261.40 351.84 161.50 o 12 7 0 3113.07 3360.81 256.94 o 13 7 0 696.77 1015.23 200.03 o 14 7 0 15.91 115.09 111.31 o 3 8 0 7404.45 8304.62 267.29 o 4 8 0 44.53 86.84 92.31 o 5 8 0 4315.30 4889.18 273.16 o 6 8 0 6076.02 6665.09 266.56 o 7 8 0 90.23 57.80 108.36 o 8 8 0 4411.42 4692.16 257.87 o 9 8 0 3263.12 3668.04 254.24 o 10 8 0 1025.23 929.97 185.07 o 11 8 0 3365.96 3971.25 253.19 o 2 9 0 1448.43 1766.30 193.91 o 3 9 0 54.87 68.60 98.77 o 4 9 0 2536.76 2916.67 206.99 o 5 9 0 709.49 868.40 203.30 o 6 9 0 499.04 353.90 125.26 o 7 9 0 2844.62 3297.74 249.43 o 8 9 0 20.92 49.10 78.06 o 0 10 0 15.24 72.90 148.09 o 1 10 0 73.52 119.63 131.09 o 2 10 0 72.33 95.93 137.59 o 3 10 0 46.65 108.01 136.29 o -20 1 1 389.81 328.76 107.87 o -19 1 1 306.21 268.16 99.24 o -18 1 1 5542.42 5534.93 367.03 o -17 1 1 386.14 359.52 70.40 o -16 1 1 3152.78 3077.49 132.54 o -15 1 1 6904.02 6918.41 290.78 o -14 1 1 151.87 167.44 50.72 o -13 1 1 9797.33 9992.70 376.70 o -12 1 1 7942.75 8332.64 141.83 o -11 1 1 16.41 54.82 38.67 o -10 1 1 22713.87 23354.06 323.03 o -9 1 1 6442.96 6353.53 119.02 o -8 1 1 1941.60 1779.92 77.46 o -7 1 1 28310.66 26586.26 252.80 o -6 1 1 5487.62 5470.13 124.55 o -5 1 1 1211.84 1223.07 148.28 o -4 1 1 15260.01 15294.22 576.84 o -3 1 1 4069.33 4235.30 111.21 o 2 1 1 13328.95 14291.55 164.31 o 3 1 1 45848.68 47690.35 623.29 o 4 1 1 17414.95 18583.56 208.39 o 5 1 1 46.06 131.10 32.20 o 6 1 1 17763.66 17024.60 379.62 o 7 1 1 10533.47 9889.32 108.78 o 8 1 1 37.02 74.07 32.47 o 9 1 1 13746.11 13704.11 243.85 o 10 1 1 11529.33 12430.45 316.51 o 11 1 1 3253.84 3497.53 141.29 o 12 1 1 8894.11 8831.65 217.62 o 13 1 1 6217.70 6339.38 296.51 o 14 1 1 3200.35 3361.91 115.86 o 15 1 1 4474.14 4290.55 171.93 o 16 1 1 598.81 554.78 68.76 o 17 1 1 5548.12 5461.84 208.10 o 18 1 1 2647.76 2542.43 129.35 o 19 1 1 9.82 35.48 41.57 o 20 1 1 2864.61 2792.42 141.08 o 21 1 1 1066.01 1012.46 230.57 o -20 2 1 4360.87 4191.31 185.73 o -19 2 1 7672.49 7994.72 221.04 o -18 2 1 332.15 314.14 82.31 o -17 2 1 6158.16 6070.69 191.20 o -16 2 1 8100.95 8542.95 214.00 o -15 2 1 4684.75 4723.48 173.16 o -14 2 1 7600.92 7386.76 137.50 o -13 2 1 6109.77 5972.06 136.88 o -12 2 1 16401.39 17002.34 439.93 o -11 2 1 13633.66 13939.83 197.90 o -10 2 1 2217.74 2278.19 100.10 o -9 2 1 33769.88 32648.17 587.07 o -8 2 1 14694.82 14473.08 233.24 o -7 2 1 247.07 253.50 37.33 o -6 2 1 37919.93 36594.39 354.14 o -5 2 1 26319.02 24965.39 809.03 o -4 2 1 6327.53 5851.14 231.17 o -3 2 1 67912.64 58619.39 1037.05 o -2 2 1 5176.16 4319.13 188.29 o -1 2 1 45454.75 38229.70 266.17 o 0 2 1 33850.96 33026.50 1506.96 o 1 2 1 3836.11 3678.54 168.06 o 2 2 1 38590.28 42987.66 2883.14 o 3 2 1 19867.07 20404.19 582.40 o 4 2 1 771.11 896.62 42.55 o 5 2 1 66152.42 64324.95 1669.87 o 6 2 1 4799.66 4840.03 145.28 o 7 2 1 2755.22 2825.58 78.10 o 8 2 1 59153.63 57027.76 486.70 o 9 2 1 244.32 284.17 48.89 o 10 2 1 9582.66 9726.68 190.65 o 11 2 1 35613.37 35844.25 671.95 o 12 2 1 26.34 99.92 41.46 o 13 2 1 11229.81 11538.30 490.96 o 14 2 1 14548.09 14522.15 235.11 o 15 2 1 920.32 884.71 80.86 o 16 2 1 11289.07 11327.06 174.34 o 17 2 1 2492.27 2358.61 106.19 o 18 2 1 1846.31 1820.46 99.91 o 19 2 1 6510.22 6198.97 396.22 o 20 2 1 280.68 271.96 94.50 o -20 3 1 284.57 230.95 109.77 o -19 3 1 405.46 457.67 112.41 o -18 3 1 6771.23 6655.60 208.47 o -17 3 1 29.82 69.68 48.02 o -16 3 1 1733.66 1515.55 113.66 o -15 3 1 5402.12 5290.39 219.99 o -14 3 1 6.65 27.15 35.97 o -13 3 1 3878.16 3650.33 114.82 o -12 3 1 3007.68 2800.77 88.23 o -11 3 1 375.89 352.68 57.90 o -10 3 1 14546.49 14436.36 335.88 o -9 3 1 1614.53 1526.76 78.44 o -8 3 1 589.45 558.15 55.14 o -7 3 1 32903.56 31876.24 472.70 o -6 3 1 1612.81 1537.42 57.09 o -5 3 1 4487.93 4122.08 103.66 o -4 3 1 48845.72 43475.56 1524.18 o -3 3 1 5657.00 5340.13 251.69 o -2 3 1 1724.16 1788.15 97.27 o -1 3 1 35208.88 28917.96 1191.59 o 0 3 1 23068.36 19894.25 1141.21 o 1 3 1 12631.20 11184.09 264.21 o 2 3 1 18202.35 16024.54 303.79 o 3 3 1 11159.92 12307.23 961.03 o 4 3 1 10856.18 11754.86 645.49 o 5 3 1 3511.43 3394.71 121.61 o 6 3 1 8110.19 7934.34 128.34 o 7 3 1 10810.33 10711.39 281.07 o 8 3 1 289.17 277.71 47.85 o 9 3 1 8143.62 8091.41 143.01 o 10 3 1 11469.26 10817.18 142.60 o 11 3 1 4358.82 4208.48 159.25 o 12 3 1 6413.70 5981.32 113.86 o 13 3 1 3593.88 3484.00 117.47 o 14 3 1 7498.18 7076.96 152.97 o 15 3 1 2314.20 2105.57 92.76 o 16 3 1 2402.22 2244.13 124.63 o 17 3 1 4603.32 4532.37 172.07 o 18 3 1 940.32 914.45 139.10 o 19 3 1 195.03 208.07 85.81 o -19 4 1 40.20 63.72 80.30 o -18 4 1 722.62 641.39 126.89 o -17 4 1 343.91 311.15 99.86 o -16 4 1 527.30 573.17 112.64 o -15 4 1 946.75 910.04 100.78 o -14 4 1 893.69 850.03 89.77 o -13 4 1 2392.26 2344.76 110.80 o -12 4 1 2147.04 1982.38 91.61 o -11 4 1 1773.41 1555.35 120.26 o -10 4 1 2449.03 2285.30 265.18 o -9 4 1 2300.06 2104.00 112.59 o -8 4 1 2689.91 2490.90 86.92 o -7 4 1 1988.82 1740.58 82.48 o -6 4 1 1640.47 1636.67 108.72 o -5 4 1 876.35 785.23 73.32 o -4 4 1 366.43 288.69 48.83 o -3 4 1 58.23 73.52 37.20 o -2 4 1 191.84 269.45 70.04 o -1 4 1 1111.23 1007.60 105.54 o 0 4 1 2494.08 2106.12 139.43 o 1 4 1 733.73 640.19 27.76 o 2 4 1 7715.71 6890.39 250.63 o 3 4 1 3487.16 3433.00 382.19 o 4 4 1 4178.46 4917.04 668.83 o 5 4 1 7729.91 8435.26 629.39 o 6 4 1 4631.61 4527.08 133.61 o 7 4 1 3527.20 3183.18 125.17 o 8 4 1 1945.78 1659.56 90.36 o 9 4 1 2386.91 2140.21 193.39 o 10 4 1 3819.02 3420.50 135.07 o 11 4 1 1192.90 923.43 77.32 o 12 4 1 988.97 911.16 73.64 o 13 4 1 515.05 456.88 61.19 o 14 4 1 480.61 373.85 62.30 o 15 4 1 14.44 71.09 49.84 o 16 4 1 88.85 48.23 54.89 o 17 4 1 194.63 141.01 61.59 o 18 4 1 31.38 67.00 61.18 o 19 4 1 87.35 79.40 101.30 o -18 5 1 1146.81 981.09 193.09 o -17 5 1 1420.31 1368.08 209.21 o -16 5 1 2690.48 2411.98 236.99 o -15 5 1 2341.08 2091.44 136.20 o -14 5 1 134.36 156.43 71.87 o -13 5 1 3043.72 2951.52 144.85 o -12 5 1 3842.04 3693.67 140.26 o -11 5 1 1005.24 980.19 96.42 o -10 5 1 2619.16 2602.69 123.51 o -9 5 1 11090.87 11315.37 415.90 o -8 5 1 6369.17 6418.87 154.93 o -7 5 1 2511.24 2455.72 123.67 o -6 5 1 7474.24 7252.74 314.37 o -5 5 1 26126.40 23426.44 1806.91 o -4 5 1 500.35 419.33 70.91 o -3 5 1 5844.62 5396.18 239.33 o -2 5 1 30886.95 28123.56 773.99 o -1 5 1 136.06 126.67 65.33 o 0 5 1 511.40 503.00 139.96 o 1 5 1 39712.20 33002.30 470.04 o 2 5 1 24.78 -3.80 43.94 o 3 5 1 197.34 296.63 119.52 o 4 5 1 16161.60 16614.61 1382.50 o 5 5 1 9.87 44.76 44.07 o 6 5 1 2358.11 2380.36 150.86 o 7 5 1 6134.21 5940.17 225.24 o 8 5 1 6.66 21.77 35.92 o 9 5 1 9479.30 9445.69 524.08 o 10 5 1 967.74 776.54 92.36 o 11 5 1 7.89 37.84 42.86 o 12 5 1 11361.71 11161.56 525.75 o 13 5 1 100.52 135.52 57.93 o 14 5 1 187.65 186.34 130.69 o 15 5 1 8829.96 8399.57 355.86 o 16 5 1 568.61 471.64 159.69 o 17 5 1 122.76 116.59 119.66 o -16 6 1 418.76 279.63 142.09 o -15 6 1 149.84 138.70 111.17 o -14 6 1 15798.85 17164.08 425.04 o -13 6 1 13.27 64.31 85.06 o -12 6 1 514.40 534.70 134.69 o -11 6 1 18613.18 19470.54 408.44 o -10 6 1 835.59 838.05 136.80 o -9 6 1 1595.84 1471.26 166.86 o -8 6 1 19005.93 20600.06 402.09 o -7 6 1 961.39 1083.39 155.10 o -6 6 1 7639.00 8500.57 275.76 o -5 6 1 10365.38 10292.24 725.74 o -4 6 1 2138.85 1953.51 133.84 o -3 6 1 13682.68 12328.99 276.74 o -2 6 1 2046.89 1780.50 171.89 o -1 6 1 5176.63 4814.16 247.07 o 0 6 1 22769.00 20235.21 417.09 o 1 6 1 2511.34 2165.85 188.37 o 2 6 1 5910.32 5433.33 276.46 o 3 6 1 23270.24 24614.75 1847.26 o 4 6 1 5971.85 5989.60 511.24 o 5 6 1 3250.86 3071.09 166.03 o 6 6 1 19177.35 20186.49 499.74 o 7 6 1 15859.64 16594.69 410.52 o 8 6 1 1952.27 1806.95 127.34 o 9 6 1 6781.63 7071.75 204.85 o 10 6 1 12492.43 13479.90 681.77 o 11 6 1 2183.01 2110.53 153.37 o 12 6 1 2202.10 2138.48 150.29 o 13 6 1 11423.08 12572.53 400.12 o 14 6 1 3279.69 3303.99 270.26 o 15 6 1 9.31 32.76 81.96 o -14 7 1 0.76 66.87 103.83 o -13 7 1 2165.75 2625.55 233.09 o -12 7 1 1859.99 2109.61 227.93 o -11 7 1 1088.28 1049.06 167.17 o -10 7 1 1079.30 955.79 159.07 o -9 7 1 3739.96 3840.87 242.17 o -8 7 1 5755.56 6081.40 258.20 o -7 7 1 1120.90 1194.79 149.60 o -6 7 1 5087.71 5493.29 252.33 o -5 7 1 10507.33 11822.20 325.42 o -3 7 1 4394.45 3720.92 187.43 o -2 7 1 13368.55 12840.42 330.34 o -1 7 1 29.13 117.13 135.36 o 0 7 1 1412.31 1133.27 171.86 o 1 7 1 15240.61 13645.78 401.27 o 2 7 1 234.74 251.73 92.20 o 3 7 1 87.86 131.27 81.42 o 4 7 1 9226.80 9642.25 595.35 o 5 7 1 3.94 57.15 71.31 o 6 7 1 1828.67 1865.78 142.19 o 7 7 1 4399.63 4629.88 178.53 o 8 7 1 5.49 46.66 66.63 o 9 7 1 5213.79 5399.28 199.40 o 10 7 1 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