#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/26/2202675.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_2202675_Fobs loop_ _publ_author_name 'Filippou, Alexander C.' 'Schnakenburg, Gregor' 'Philippopoulos, Athanassios I.' _publ_section_title ; trans-Dichlorobis[ethane-1,2-diylbis(diphenylphophine)-\k^2^P,P']tungsten(II) pentane hemisolvate ; _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m602 _journal_page_last m604 _journal_volume 59 _journal_year 2003 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 99.489 _cell_angle_gamma 90.000 _cell_length_a 49.2305 _cell_length_b 10.9555 _cell_length_c 17.9369 _exptl_crystal_F_000 4392.00 _reflns_d_resolution_high 0.8255 _[local]_cod_data_source_file lh60714asup2.hkl _[local]_cod_data_source_block 4a #BEGIN Tags that were not found in dictionaries: _shelx_title ' PHILI15 STOE IPDS MEASUREMENT' _shelx_refln_list_code 4 _shelx_f_calc_maximum 1109.55 _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+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 6 0 0 82264.64 59552.78 7015.54 o 8 0 0 160228.55 132232.84 3990.65 o 12 0 0 593373.19 467388.28 4484.32 o 14 0 0 169324.91 134535.22 3274.01 o 16 0 0 333853.78 292915.00 5595.73 o 18 0 0 545026.06 458754.50 7530.82 o 20 0 0 46660.94 37408.52 1523.07 o 22 0 0 493462.66 444612.72 5456.53 o 24 0 0 1037.52 -1653.83 1402.73 o 26 0 0 287865.81 246056.95 6033.70 o 28 0 0 24902.68 22546.20 1230.82 o 30 0 0 110099.20 107456.04 2853.88 o 32 0 0 67585.76 63194.43 1566.41 o 34 0 0 26686.76 24530.50 1368.15 o 36 0 0 40087.58 42406.90 1450.74 o 38 0 0 13054.73 14333.51 1309.72 o 40 0 0 103418.52 102345.04 6397.90 o 42 0 0 33820.15 34478.10 1609.04 o 44 0 0 189350.22 202451.48 2096.11 o 46 0 0 400.94 375.15 1421.43 o 48 0 0 47795.59 55268.78 1883.26 o 50 0 0 1483.25 1700.69 1936.76 o 52 0 0 39870.48 40531.29 8110.78 o 54 0 0 100.78 165.89 1589.82 o 56 0 0 39093.35 44638.74 1894.22 o 58 0 0 35733.02 39069.14 2833.36 o 3 1 0 109913.32 109350.82 3703.75 o 5 1 0 2037.44 2467.58 982.29 o 7 1 0 53889.45 46976.06 1608.46 o 9 1 0 10690.65 13649.09 1265.42 o 11 1 0 18908.47 21658.56 1394.02 o 13 1 0 51180.56 48091.85 1452.30 o 15 1 0 30511.34 25521.41 1224.98 o 17 1 0 31047.72 29037.66 1328.35 o 19 1 0 43583.16 36759.55 1139.45 o 21 1 0 24569.34 19690.66 945.18 o 23 1 0 33877.91 29442.61 1130.03 o 25 1 0 58557.45 52946.07 1136.62 o 27 1 0 13572.38 11969.89 854.77 o 29 1 0 6572.80 4981.38 760.34 o 31 1 0 123.53 -18.23 719.91 o 33 1 0 7778.02 8205.93 1116.78 o 35 1 0 93.10 -130.60 916.65 o 37 1 0 11932.43 10866.14 901.40 o 39 1 0 1237.74 655.26 917.24 o 41 1 0 19639.70 19489.20 1070.12 o 43 1 0 673.34 670.70 907.27 o 45 1 0 24418.46 25350.17 1706.65 o 47 1 0 1124.51 407.17 1051.12 o 49 1 0 1472.26 1430.72 1117.01 o 51 1 0 1051.55 1009.68 1121.29 o 53 1 0 11906.52 14567.63 1242.22 o 55 1 0 5531.98 5762.31 1103.81 o 57 1 0 3697.36 3529.62 1242.22 o 0 2 0 155981.61 161504.23 2370.85 o 2 2 0 6674.41 6192.04 1126.42 o 4 2 0 259541.53 280650.91 2054.60 o 6 2 0 79388.87 92878.79 1517.33 o 8 2 0 1080.97 1362.52 842.59 o 10 2 0 22361.77 25375.76 1033.08 o 12 2 0 14862.78 13323.97 896.45 o 14 2 0 2629.93 2739.31 816.98 o 16 2 0 46366.23 46683.36 1181.01 o 18 2 0 43042.34 44416.04 1308.55 o 20 2 0 42399.48 42950.63 911.95 o 22 2 0 176816.94 178974.91 1754.25 o 24 2 0 15593.30 14594.43 947.15 o 26 2 0 37407.68 35788.56 975.59 o 28 2 0 2820.54 2428.38 824.68 o 30 2 0 3165.09 2364.85 681.25 o 32 2 0 107.15 -294.80 865.58 o 34 2 0 4648.55 4420.00 758.13 o 36 2 0 300.28 98.28 751.44 o 38 2 0 13084.03 12069.26 999.37 o 40 2 0 6914.94 6813.57 870.22 o 42 2 0 1455.12 969.76 797.97 o 44 2 0 41426.20 41588.22 905.04 o 46 2 0 2654.60 2009.38 1036.46 o 48 2 0 24995.76 26515.49 1034.02 o 50 2 0 147.27 18.81 1027.12 o 52 2 0 2351.42 3034.83 843.55 o 54 2 0 2199.50 3120.97 1352.69 o 56 2 0 11659.43 13046.58 1215.43 o 58 2 0 1947.61 1986.51 1087.35 o 1 3 0 70406.09 78897.78 1432.21 o 3 3 0 147211.69 163450.19 2888.80 o 5 3 0 40848.78 45906.12 1166.95 o 7 3 0 95048.54 106220.78 1499.77 o 9 3 0 546.66 985.48 689.44 o 11 3 0 12066.57 12296.39 769.73 o 13 3 0 7463.23 7229.04 771.29 o 15 3 0 8912.83 8084.76 789.26 o 17 3 0 7872.92 8563.16 1037.02 o 19 3 0 247558.06 263676.19 4955.98 o 21 3 0 92752.56 96211.97 1523.84 o 23 3 0 221836.61 216907.63 8062.19 o 25 3 0 52023.14 54205.01 828.69 o 27 3 0 42752.32 44571.19 909.89 o 29 3 0 14407.28 14499.89 754.02 o 31 3 0 27296.78 25545.43 884.85 o 33 3 0 25185.98 25762.49 877.96 o 35 3 0 9984.24 9265.83 910.34 o 37 3 0 95089.00 87757.93 1338.64 o 39 3 0 583.82 117.32 767.63 o 41 3 0 86395.73 82754.32 1530.41 o 43 3 0 100.37 544.09 668.39 o 45 3 0 61198.81 60960.18 2000.02 o 47 3 0 348.96 -325.72 860.19 o 49 3 0 56111.38 54656.13 1756.96 o 51 3 0 9264.58 9215.28 911.63 o 53 3 0 23071.49 24948.14 1275.09 o 55 3 0 6161.11 6668.19 982.81 o 57 3 0 11273.73 11673.69 1123.90 o 0 4 0 4617.31 3960.63 999.04 o 2 4 0 171.64 52.19 803.54 o 4 4 0 964.36 688.93 747.77 o 6 4 0 461.37 431.91 663.41 o 8 4 0 9986.70 10331.10 841.68 o 10 4 0 40557.86 43811.91 855.29 o 12 4 0 1335.69 1706.27 660.75 o 14 4 0 21285.65 21963.29 858.86 o 16 4 0 25912.42 26980.55 767.99 o 18 4 0 5474.93 5501.57 739.47 o 20 4 0 1471.99 1885.38 605.82 o 22 4 0 7457.79 9163.96 840.73 o 24 4 0 20.28 445.03 621.01 o 26 4 0 7380.14 7276.77 797.39 o 28 4 0 1471.95 2210.98 724.68 o 30 4 0 17845.88 17521.14 925.94 o 32 4 0 9726.62 9550.94 800.09 o 34 4 0 7841.37 7885.77 818.08 o 36 4 0 14480.36 14514.97 702.00 o 38 4 0 80.03 285.79 1043.94 o 40 4 0 261.50 167.97 868.69 o 42 4 0 614.48 911.65 810.94 o 44 4 0 1504.46 786.59 931.41 o 46 4 0 2196.51 2214.37 993.41 o 48 4 0 1043.48 808.38 864.91 o 50 4 0 516.73 1005.06 1180.47 o 52 4 0 815.21 559.66 1011.24 o 54 4 0 177.25 -1041.36 1168.72 o 56 4 0 2021.94 2952.78 1209.03 o 1 5 0 42395.10 45209.85 1050.44 o 3 5 0 125233.53 129106.17 989.59 o 5 5 0 59488.89 63214.92 1308.32 o 7 5 0 193607.63 210108.45 1876.91 o 9 5 0 9593.60 11204.75 820.91 o 11 5 0 33796.41 31699.27 718.62 o 13 5 0 400.43 539.01 581.89 o 15 5 0 180169.22 192588.09 1785.45 o 17 5 0 34564.16 37187.91 847.89 o 19 5 0 274864.63 273178.88 9443.47 o 21 5 0 91054.86 94659.13 1370.42 o 23 5 0 168344.64 177148.52 1567.94 o 25 5 0 121418.57 130940.45 1221.27 o 27 5 0 86114.81 93243.24 1272.88 o 29 5 0 89455.52 93755.95 1266.83 o 31 5 0 24184.05 22955.38 967.83 o 33 5 0 49523.57 50998.41 1007.58 o 35 5 0 13125.10 12685.89 847.04 o 37 5 0 116300.16 113765.73 1272.39 o 39 5 0 2828.10 3252.16 944.23 o 41 5 0 130268.55 126269.44 1705.90 o 43 5 0 7539.31 8179.38 768.92 o 45 5 0 86498.32 83762.71 1262.76 o 47 5 0 16515.11 16764.20 1069.03 o 49 5 0 44497.65 43630.52 1195.00 o 51 5 0 23817.54 24012.95 1383.70 o 53 5 0 7113.56 6235.26 1178.97 o 0 6 0 123648.26 132511.11 4374.41 o 2 6 0 1410.88 2778.54 629.26 o 4 6 0 167060.20 173199.72 1551.79 o 6 6 0 7616.46 9796.40 594.72 o 8 6 0 108035.20 115775.38 2224.65 o 10 6 0 20696.26 20305.30 743.06 o 12 6 0 64040.43 64272.23 1023.73 o 14 6 0 71256.46 75536.55 1166.33 o 16 6 0 31249.83 35018.38 702.74 o 18 6 0 130441.30 127501.48 1966.30 o 20 6 0 9903.80 9229.70 746.19 o 22 6 0 179764.75 187673.20 7814.55 o 24 6 0 10841.43 12741.73 789.88 o 26 6 0 209045.13 199000.70 14936.06 o 28 6 0 1671.00 1394.43 959.16 o 30 6 0 158888.00 164330.61 2987.92 o 32 6 0 17512.74 17532.17 864.33 o 34 6 0 119300.71 121344.05 1434.92 o 36 6 0 44813.24 46426.93 915.97 o 38 6 0 55003.09 55518.36 1151.35 o 40 6 0 56912.02 55252.05 1375.14 o 42 6 0 29713.30 30676.39 889.84 o 44 6 0 73481.68 71733.98 1124.19 o 46 6 0 26628.74 25010.24 1398.55 o 48 6 0 65761.29 64414.29 1300.83 o 50 6 0 7061.89 6971.63 1061.41 o 52 6 0 33891.54 30690.31 1213.52 o 1 7 0 3233.94 3930.88 517.16 o 3 7 0 21248.55 22043.86 737.73 o 5 7 0 775.45 538.34 608.67 o 7 7 0 4769.88 4978.26 629.84 o 9 7 0 5235.46 5610.30 560.15 o 11 7 0 11.04 172.11 713.06 o 13 7 0 7546.03 8007.96 725.93 o 15 7 0 14.22 -266.78 779.39 o 17 7 0 2664.22 2209.80 633.08 o 19 7 0 705.62 199.06 738.72 o 21 7 0 22680.46 23592.73 761.81 o 23 7 0 100.71 -104.77 868.76 o 25 7 0 32973.66 33875.77 924.10 o 27 7 0 12916.12 13051.89 675.45 o 29 7 0 367.03 -560.41 758.77 o 31 7 0 491.47 1832.47 910.48 o 33 7 0 195.71 315.43 827.77 o 35 7 0 4705.45 3164.46 993.00 o 37 7 0 1232.41 1511.18 809.72 o 39 7 0 82.47 -662.69 936.30 o 41 7 0 9234.07 9094.30 923.05 o 43 7 0 2237.11 2171.05 978.93 o 45 7 0 1570.34 2193.87 1070.91 o 47 7 0 16.59 -1314.92 978.35 o 49 7 0 12.75 324.71 977.27 o 0 8 0 153626.89 161423.05 4070.61 o 2 8 0 32.38 1220.27 744.82 o 4 8 0 81712.27 82819.34 1907.47 o 6 8 0 733.89 983.61 755.11 o 8 8 0 32465.93 34013.91 889.80 o 10 8 0 31599.45 31889.25 873.18 o 12 8 0 24860.36 24624.47 859.75 o 14 8 0 85650.73 88582.50 1152.20 o 16 8 0 8534.86 9033.17 870.98 o 18 8 0 59117.94 59789.91 1013.28 o 20 8 0 5539.28 4587.19 688.43 o 22 8 0 62722.30 65630.92 1254.64 o 24 8 0 109.56 612.96 663.78 o 26 8 0 33255.17 35905.42 1021.29 o 28 8 0 209.68 879.56 751.48 o 30 8 0 49273.31 50489.54 1142.60 o 32 8 0 166.36 552.75 1042.89 o 34 8 0 9377.85 8962.19 773.14 o 36 8 0 2855.57 3936.00 852.69 o 38 8 0 6947.98 7368.90 1046.09 o 40 8 0 22333.74 23288.63 1097.60 o 42 8 0 16605.38 15543.88 1243.26 o 44 8 0 26502.21 27070.95 1176.41 o 46 8 0 7754.65 7335.84 1127.61 o 1 9 0 47586.75 46330.54 1050.24 o 3 9 0 28122.84 27511.03 944.03 o 5 9 0 96867.66 98539.05 1769.06 o 7 9 0 91876.43 90147.51 2359.07 o 9 9 0 13240.91 13856.30 802.87 o 11 9 0 90322.62 88246.46 3170.65 o 13 9 0 403.87 1075.48 768.68 o 15 9 0 85424.35 86607.69 1425.67 o 17 9 0 11603.75 11678.46 765.46 o 19 9 0 28108.57 29968.17 784.09 o 21 9 0 10331.59 10548.72 854.61 o 23 9 0 32943.18 32530.26 1106.32 o 25 9 0 14288.35 14830.13 1019.46 o 27 9 0 21903.30 23444.18 1109.02 o 29 9 0 15810.72 16048.90 988.59 o 31 9 0 19926.77 19275.43 1221.15 o 33 9 0 23504.03 22949.98 1119.07 o 35 9 0 54.36 -423.59 1109.70 o 37 9 0 31661.61 35718.12 1450.75 o 39 9 0 6630.17 7202.87 971.55 o 41 9 0 24888.87 24332.54 1419.55 o 43 9 0 3526.90 4456.58 1164.82 o 0 10 0 26209.94 25283.98 1332.73 o 2 10 0 1087.15 1275.55 715.26 o 4 10 0 19001.99 17758.10 849.61 o 6 10 0 1468.43 1882.14 656.77 o 8 10 0 17242.39 16064.36 695.91 o 10 10 0 5126.37 5137.81 1018.15 o 12 10 0 1766.54 800.05 794.88 o 14 10 0 16366.41 15607.01 1021.00 o 16 10 0 1091.56 1736.18 847.51 o 18 10 0 25558.18 26110.91 1140.13 o 20 10 0 907.62 1640.72 711.25 o 22 10 0 17175.41 16765.98 1070.44 o 24 10 0 409.54 597.26 1076.83 o 26 10 0 20560.42 20171.87 944.79 o 28 10 0 3671.20 4040.61 936.39 o 30 10 0 2410.39 2316.04 1301.80 o 32 10 0 1280.27 1103.85 892.23 o 34 10 0 4892.20 5580.54 1171.52 o 36 10 0 821.46 1166.33 1218.58 o 38 10 0 7558.05 7057.32 1233.53 o 1 11 0 68550.38 66511.65 1215.97 o 3 11 0 129158.67 119926.48 1863.95 o 5 11 0 40401.28 40609.13 1196.13 o 7 11 0 103791.11 93457.76 1883.98 o 9 11 0 44143.36 40649.32 1064.92 o 11 11 0 126934.58 122784.52 2453.66 o 13 11 0 556.15 1556.78 1109.52 o 15 11 0 104370.47 100511.40 1512.96 o 17 11 0 29378.71 28111.57 1005.91 o 19 11 0 73855.11 69505.03 2176.82 o 21 11 0 35174.11 36277.79 1189.57 o 23 11 0 57653.86 57714.05 1151.46 o 25 11 0 14655.04 13989.62 728.30 o 27 11 0 42959.52 41969.77 1150.19 o 29 11 0 25484.79 22148.13 959.66 o 31 11 0 8003.10 5976.87 1094.07 o 0 12 0 34294.20 32639.22 1708.38 o 2 12 0 1133.50 654.73 960.66 o 4 12 0 16850.62 17699.11 1041.73 o 6 12 0 69.52 337.40 961.65 o 8 12 0 21132.99 19980.55 1149.58 o 10 12 0 4380.43 3157.12 1222.70 o 12 12 0 10104.53 7094.13 1258.28 o 14 12 0 17142.97 17266.95 929.13 o 16 12 0 180.75 157.09 963.02 o 18 12 0 12156.35 9855.30 1058.43 o 20 12 0 65.45 -948.44 798.48 o 22 12 0 6248.02 6280.70 1116.81 o 24 12 0 2263.02 1420.66 953.43 o 1 13 0 5310.73 3115.00 966.55 o 3 13 0 3943.64 3752.47 1102.26 o 5 13 0 9134.88 8950.08 974.53 o 7 13 0 5690.31 3445.97 1091.98 o 9 13 0 6056.71 5919.95 910.50 o 11 13 0 2142.15 1543.19 1327.90 o -59 1 1 6103.82 6784.94 1178.14 o -57 1 1 25184.73 29022.57 999.26 o -55 1 1 11933.56 14474.23 1162.05 o -53 1 1 16176.40 18919.14 1096.71 o -51 1 1 46077.49 51522.84 1301.33 o -49 1 1 11354.33 14419.22 1020.91 o -47 1 1 77904.88 85034.51 2439.81 o -45 1 1 3332.52 2832.06 917.61 o -43 1 1 96660.14 97941.66 1189.99 o -41 1 1 638.13 666.20 850.30 o -39 1 1 42168.94 42671.72 1019.34 o -37 1 1 1185.33 536.28 931.18 o -35 1 1 23196.14 21754.17 944.52 o -33 1 1 6856.05 7009.21 961.81 o -31 1 1 77407.73 74247.37 1139.58 o -29 1 1 35783.61 29911.81 934.24 o -27 1 1 78946.35 62613.82 1240.17 o -25 1 1 157974.97 136591.42 1387.54 o -23 1 1 6280.62 4525.38 895.77 o -21 1 1 265392.66 234814.69 1777.46 o -19 1 1 18.04 -102.71 892.20 o -17 1 1 160242.75 147422.31 1595.90 o -15 1 1 147.88 412.17 1012.77 o -13 1 1 214212.39 203365.88 2174.64 o -11 1 1 46993.65 55688.45 2886.20 o -9 1 1 162591.39 174677.19 2374.91 o -7 1 1 103159.88 82341.63 1803.07 o -5 1 1 98850.01 75772.82 2171.88 o -3 1 1 457026.88 488531.88 10799.38 o 1 1 1 667149.63 707628.31 12711.16 o 3 1 1 68334.67 60779.99 1747.52 o 5 1 1 263410.63 297317.44 3479.07 o 7 1 1 19355.95 24245.50 1042.83 o 9 1 1 9021.11 5747.15 1108.84 o 11 1 1 25012.98 29085.22 1262.64 o 13 1 1 249397.08 264621.34 2507.21 o 15 1 1 24571.19 21145.63 1269.19 o 17 1 1 315336.63 287039.44 3570.97 o 19 1 1 177371.11 163990.41 1634.75 o 21 1 1 186351.75 152084.69 6946.69 o 23 1 1 144945.22 110316.74 4174.37 o 25 1 1 69336.64 56636.76 1116.42 o 27 1 1 62921.49 52224.66 2193.73 o 29 1 1 35453.83 32801.45 895.07 o 31 1 1 44629.11 41413.07 976.79 o 33 1 1 792.68 1025.35 922.20 o 35 1 1 32698.08 31656.79 1090.22 o 37 1 1 1359.17 320.53 996.53 o 39 1 1 97176.80 94687.57 1717.80 o 41 1 1 14507.78 15817.07 976.32 o 43 1 1 72226.77 75495.07 1188.48 o 45 1 1 37967.51 39561.36 1130.00 o 47 1 1 17057.68 18203.96 1042.88 o 49 1 1 16913.86 19086.06 1099.33 o 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