#------------------------------------------------------------------------------ #$Date: 2009-05-05 17:46:52 +0300 (Tue, 05 May 2009) $ #$Revision: 697 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2219463.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_2219463_Fobs loop_ _publ_author_name 'McLauchlan, Craig C.' 'Anderson, Alexander E.' _publ_section_title ; Bis{[(\h^5^)-cyclopentadienyl]tris(diethyl phosphito-\k^3^P,P',P'')cobaltate(III)-\k^3^O,O',O'']oxovanadium(IV)}-\m-oxalate ; _journal_coeditor_code WW2126 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1129 _journal_page_last m1130 _journal_volume 64 _journal_year 2008 _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 117.412 _cell_angle_gamma 90.000 _cell_length_a 28.3643 _cell_length_b 10.9825 _cell_length_c 19.9760 _exptl_crystal_F_000 2672.00 _reflns_d_resolution_high 0.7500 _[local]_cod_data_source_file ww2126Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 08mz242_0m in C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 725.98 _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 4 0 0 60439.38 55690.09 1035.03 o 6 0 0 39952.53 39641.94 742.09 o 8 0 0 40874.56 39534.34 744.48 o 10 0 0 4633.60 4632.40 121.95 o 12 0 0 3947.42 4295.83 120.64 o 14 0 0 46514.27 44319.46 989.53 o 16 0 0 758.88 1066.02 72.13 o 18 0 0 5222.42 5437.36 160.34 o 20 0 0 12646.07 13127.27 306.58 o 22 0 0 7936.17 7572.93 281.82 o 24 0 0 253.67 57.13 83.74 o 26 0 0 352.12 329.21 78.86 o 28 0 0 2627.94 2376.81 182.72 o 30 0 0 565.10 700.41 86.28 o 32 0 0 1278.76 1207.95 116.73 o 1 1 0 3931.35 4089.96 80.82 o 3 1 0 161.23 297.71 18.71 o 5 1 0 18029.63 18069.92 248.70 o 7 1 0 70841.83 66923.91 881.51 o 9 1 0 23362.18 22598.89 392.53 o 11 1 0 203.14 127.22 21.39 o 13 1 0 4098.56 4337.99 89.79 o 15 1 0 382.15 680.78 39.39 o 17 1 0 4494.69 4562.50 99.88 o 19 1 0 1531.87 1450.77 88.90 o 21 1 0 67.82 101.35 40.46 o 23 1 0 346.12 342.61 46.03 o 25 1 0 62.22 -16.27 29.76 o 27 1 0 21.34 51.83 57.17 o 29 1 0 73.54 3.35 22.72 o 31 1 0 15.39 -28.89 42.70 o 33 1 0 298.54 563.37 50.75 o 0 2 0 141585.86 166020.48 9551.95 o 2 2 0 5205.87 5611.89 156.77 o 4 2 0 119411.24 131761.67 1877.96 o 6 2 0 106870.61 106436.26 3018.94 o 8 2 0 15607.37 14109.47 230.09 o 10 2 0 1577.17 1796.12 57.67 o 12 2 0 20923.47 20841.85 337.35 o 14 2 0 68002.53 64277.55 1168.19 o 16 2 0 10750.45 10520.33 197.70 o 18 2 0 213.54 151.34 38.66 o 20 2 0 6274.78 5928.71 174.15 o 22 2 0 719.60 658.88 57.67 o 24 2 0 104.28 22.06 39.67 o 26 2 0 1863.35 1964.35 118.02 o 28 2 0 407.49 519.82 66.06 o 30 2 0 1520.55 1491.02 164.16 o 32 2 0 1059.95 861.65 89.45 o 1 3 0 49691.02 59728.32 1009.30 o 3 3 0 17129.01 19005.02 324.58 o 5 3 0 26477.62 28346.72 434.50 o 7 3 0 2357.70 2578.97 80.16 o 9 3 0 6202.04 7129.11 206.59 o 11 3 0 1177.72 950.64 59.54 o 13 3 0 4599.72 4317.46 105.06 o 15 3 0 10966.29 10513.41 199.03 o 17 3 0 3010.86 2752.33 109.99 o 19 3 0 3590.91 3384.47 106.41 o 21 3 0 8399.73 8455.45 336.98 o 23 3 0 632.28 661.16 70.64 o 25 3 0 818.83 940.28 89.02 o 27 3 0 138.10 179.97 76.13 o 29 3 0 110.55 190.19 43.75 o 31 3 0 983.00 1050.89 141.10 o 0 4 0 24452.14 26253.66 746.13 o 2 4 0 18741.22 22556.56 484.60 o 4 4 0 3710.00 4949.62 117.06 o 6 4 0 110163.97 117936.61 1684.42 o 8 4 0 33529.66 31269.18 474.48 o 10 4 0 25289.04 25248.67 633.68 o 12 4 0 11564.46 10605.88 228.67 o 14 4 0 4320.88 4026.19 125.83 o 16 4 0 28295.07 28547.85 528.57 o 18 4 0 9995.91 9634.77 231.34 o 20 4 0 2604.79 2519.91 113.54 o 22 4 0 827.18 834.84 75.63 o 24 4 0 1179.33 995.00 79.90 o 26 4 0 4756.01 4939.16 167.52 o 28 4 0 2652.15 2892.97 143.18 o 30 4 0 2215.50 2321.05 151.11 o 32 4 0 0.98 -37.42 37.42 o 1 5 0 3797.31 3939.98 80.39 o 3 5 0 1718.69 1555.73 66.20 o 5 5 0 777.92 679.77 42.11 o 7 5 0 12255.21 13062.14 251.54 o 9 5 0 17.88 25.02 24.32 o 11 5 0 17271.36 16710.58 330.55 o 13 5 0 558.38 696.29 59.02 o 15 5 0 40494.73 38911.79 700.43 o 17 5 0 31639.30 31670.69 589.91 o 19 5 0 855.15 802.85 72.65 o 21 5 0 899.30 958.92 80.72 o 23 5 0 8393.33 8057.13 221.15 o 25 5 0 124.56 42.73 31.50 o 27 5 0 309.65 250.40 76.16 o 29 5 0 300.01 439.79 46.39 o 31 5 0 853.26 552.01 39.46 o 0 6 0 18382.46 19527.96 400.92 o 2 6 0 2335.10 2641.80 91.17 o 4 6 0 63.28 89.17 27.05 o 6 6 0 7742.60 7906.72 181.93 o 8 6 0 18181.90 18548.09 303.94 o 10 6 0 3217.34 3627.65 95.64 o 12 6 0 1573.90 1442.68 81.71 o 14 6 0 30476.38 31522.48 583.27 o 16 6 0 240.41 287.85 51.79 o 18 6 0 7397.55 7068.97 197.92 o 20 6 0 16455.76 16241.30 353.65 o 22 6 0 5.30 36.09 70.49 o 24 6 0 110.91 122.34 64.47 o 26 6 0 337.58 328.96 52.10 o 28 6 0 1085.60 909.49 96.41 o 30 6 0 224.84 228.48 96.92 o 1 7 0 20610.96 23052.92 436.56 o 3 7 0 26097.48 27286.91 511.84 o 5 7 0 3999.86 4166.44 164.90 o 7 7 0 686.23 631.18 47.25 o 9 7 0 6831.57 7433.10 155.11 o 11 7 0 1924.02 1941.50 98.03 o 13 7 0 292.32 278.28 52.43 o 15 7 0 4323.23 4234.37 146.77 o 17 7 0 6956.81 6935.08 197.66 o 19 7 0 888.46 1001.95 81.72 o 21 7 0 1785.86 1837.78 108.42 o 23 7 0 3359.85 3089.97 129.75 o 25 7 0 156.73 50.87 28.54 o 27 7 0 207.87 271.28 47.19 o 29 7 0 2.05 133.70 48.26 o 0 8 0 43570.03 50703.22 1368.62 o 2 8 0 1353.09 1208.75 59.95 o 4 8 0 33893.46 36469.57 750.41 o 6 8 0 619.48 610.48 51.94 o 8 8 0 1338.69 1394.35 77.87 o 10 8 0 76.62 28.02 42.01 o 12 8 0 257.65 188.21 51.47 o 14 8 0 5028.72 4828.22 158.63 o 16 8 0 4915.35 4961.41 222.70 o 18 8 0 6225.60 6207.15 189.42 o 20 8 0 4576.49 4486.98 160.32 o 22 8 0 31.13 30.30 43.22 o 24 8 0 7.57 -21.61 30.77 o 26 8 0 61.02 42.30 24.45 o 28 8 0 951.10 962.81 64.18 o 1 9 0 12651.29 14085.17 261.47 o 3 9 0 4491.48 4960.94 128.03 o 5 9 0 2142.29 2111.32 86.56 o 7 9 0 7641.90 7896.02 231.31 o 9 9 0 1299.65 1076.48 83.09 o 11 9 0 3456.86 3386.76 131.70 o 13 9 0 6.80 -33.72 33.72 o 15 9 0 252.63 234.54 70.64 o 17 9 0 8608.60 8618.56 234.30 o 19 9 0 13.18 34.99 55.68 o 21 9 0 1171.20 1132.48 73.25 o 23 9 0 3232.61 3232.93 142.85 o 25 9 0 481.62 176.42 27.96 o 0 10 0 10142.92 10860.00 348.72 o 2 10 0 2979.26 3267.83 106.10 o 4 10 0 2035.19 2097.38 89.64 o 6 10 0 59.11 19.05 41.54 o 8 10 0 5635.85 5337.13 311.56 o 10 10 0 381.46 273.88 60.29 o 12 10 0 6076.30 5938.97 184.10 o 14 10 0 1972.04 1951.35 106.39 o 16 10 0 1558.78 1531.45 91.94 o 18 10 0 1605.36 1569.15 112.08 o 20 10 0 36.68 84.54 39.56 o 22 10 0 3273.06 3192.92 131.77 o 24 10 0 221.42 179.40 47.62 o 1 11 0 2512.78 2827.73 115.91 o 3 11 0 44.18 75.86 38.95 o 5 11 0 3226.11 3147.87 151.03 o 7 11 0 1839.39 1865.64 104.02 o 9 11 0 5935.72 6073.27 218.16 o 11 11 0 981.21 1034.65 121.61 o 13 11 0 5677.07 5405.01 179.72 o 15 11 0 1148.86 1212.84 113.55 o 17 11 0 1899.57 2043.57 101.80 o 19 11 0 279.45 247.59 39.56 o 21 11 0 2222.91 2218.72 98.80 o 0 12 0 117.53 76.13 41.66 o 2 12 0 1367.46 1475.77 92.64 o 4 12 0 9.55 30.85 29.08 o 6 12 0 321.29 325.09 58.43 o 8 12 0 2559.47 2467.44 169.76 o 10 12 0 542.89 632.12 77.65 o 12 12 0 5785.08 5578.89 200.44 o 14 12 0 160.68 170.09 54.96 o 16 12 0 1697.10 1512.92 80.39 o 18 12 0 49.43 -14.54 40.83 o 1 13 0 62.29 48.17 53.22 o 3 13 0 394.16 481.39 47.22 o 5 13 0 2.09 3.96 34.43 o 7 13 0 10.23 7.70 78.67 o 9 13 0 94.82 91.56 49.10 o 11 13 0 111.84 99.07 24.68 o 13 13 0 1.68 -26.44 34.43 o 15 13 0 524.57 498.99 53.21 o 0 14 0 383.89 355.28 81.21 o 2 14 0 1116.95 1004.47 86.24 o 4 14 0 1064.18 1055.75 137.56 o 6 14 0 689.96 601.04 90.41 o 8 14 0 211.40 324.95 38.43 o -33 1 1 3930.10 4646.62 215.33 o -31 1 1 762.68 676.00 76.33 o -29 1 1 140.13 179.20 36.12 o -27 1 1 4291.87 4117.88 169.91 o -25 1 1 7.63 -30.37 30.37 o -23 1 1 795.58 997.42 62.77 o -21 1 1 3379.23 3316.62 90.19 o -19 1 1 14613.14 13807.93 220.76 o -17 1 1 15898.23 17013.04 257.53 o -15 1 1 3606.03 3651.79 84.02 o -13 1 1 32831.96 30025.15 550.07 o -11 1 1 12994.03 13151.63 196.94 o -9 1 1 7039.28 5742.18 97.17 o -7 1 1 7275.70 6683.62 119.72 o -5 1 1 46635.28 48469.67 640.30 o -3 1 1 150859.27 156162.11 3587.45 o -1 1 1 102370.02 106861.15 3739.38 o 1 1 1 450885.63 496646.00 9516.74 o 3 1 1 12.60 38.85 12.38 o 5 1 1 248223.92 245136.20 3562.76 o 7 1 1 8629.04 7265.24 129.13 o 9 1 1 333.37 333.51 22.52 o 11 1 1 41089.96 38366.09 520.59 o 13 1 1 1642.08 1374.94 53.14 o 15 1 1 39491.26 37932.71 523.17 o 17 1 1 4728.17 4402.93 98.90 o 19 1 1 6063.96 6066.90 155.33 o 21 1 1 16436.53 16631.52 461.80 o 23 1 1 628.15 524.06 64.40 o 25 1 1 83.61 60.92 66.66 o 27 1 1 31.29 6.80 29.12 o 29 1 1 1277.40 1165.03 178.90 o 31 1 1 10.24 -17.76 21.53 o -32 2 1 75.00 119.85 35.15 o -30 2 1 432.93 432.69 45.52 o -28 2 1 0.18 70.75 29.83 o -26 2 1 2.79 97.79 42.49 o -24 2 1 40.64 42.36 37.13 o -22 2 1 52.42 72.06 34.75 o -20 2 1 21.73 -22.16 33.07 o -18 2 1 522.88 413.14 35.96 o -16 2 1 10398.05 10357.23 192.30 o -14 2 1 6067.14 5794.16 109.84 o -12 2 1 790.15 1019.48 42.33 o -10 2 1 65.96 116.74 18.90 o -8 2 1 682.89 792.51 30.27 o -6 2 1 9556.07 9489.72 155.32 o -4 2 1 14864.69 15407.92 234.69 o -2 2 1 6992.78 7967.93 199.74 o 0 2 1 1509.72 1598.47 48.09 o 2 2 1 21187.49 22456.58 441.34 o 4 2 1 4.62 20.57 19.78 o 6 2 1 3747.37 3399.13 89.69 o 8 2 1 1906.30 2285.07 61.21 o 10 2 1 512.03 468.98 33.43 o 12 2 1 10741.92 10608.23 219.20 o 14 2 1 129.83 71.16 42.64 o 16 2 1 1027.13 958.66 55.97 o 18 2 1 2503.58 2059.47 85.37 o 20 2 1 2623.38 2782.08 100.16 o 22 2 1 493.66 619.38 59.33 o 24 2 1 276.19 181.15 51.28 o 26 2 1 125.66 194.07 75.08 o 28 2 1 40.00 10.67 27.39 o 30 2 1 66.22 31.67 24.08 o 32 2 1 266.57 241.46 41.18 o -33 3 1 193.08 106.36 24.83 o -31 3 1 1239.77 1244.47 158.87 o -29 3 1 3809.29 4099.18 171.40 o -27 3 1 2296.12 2540.94 113.74 o -25 3 1 6188.67 6277.88 186.28 o -23 3 1 112.00 166.30 47.43 o -21 3 1 6847.36 6329.06 176.08 o -19 3 1 32.70 -18.93 31.45 o -17 3 1 5507.43 5365.85 127.38 o -15 3 1 50399.93 48086.38 666.56 o -13 3 1 17776.60 17240.14 322.91 o -11 3 1 15416.72 14578.38 240.41 o -9 3 1 33286.11 30196.16 512.86 o -7 3 1 13602.25 13653.10 219.21 o -5 3 1 18251.08 18256.79 307.05 o -3 3 1 4515.05 5279.37 137.13 o -1 3 1 30171.46 35358.45 954.00 o 1 3 1 16307.96 19043.93 418.82 o 3 3 1 116774.23 131363.30 1867.96 o 5 3 1 17125.74 14390.99 266.15 o 7 3 1 36866.18 37519.69 643.17 o 9 3 1 41476.47 39790.04 738.85 o 11 3 1 5831.03 4800.45 128.83 o 13 3 1 6481.26 6502.26 137.78 o 15 3 1 17230.47 15357.67 269.89 o 17 3 1 8217.57 7562.03 164.75 o 19 3 1 1898.87 1886.08 85.46 o 21 3 1 12634.35 12800.20 391.19 o 23 3 1 2899.84 2945.29 128.57 o 25 3 1 175.36 96.54 44.72 o 27 3 1 8364.20 9338.13 295.70 o 29 3 1 484.31 447.61 54.30 o 31 3 1 1038.63 974.07 129.30 o -32 4 1 916.24 635.77 191.72 o -30 4 1 607.13 519.16 101.34 o -28 4 1 107.12 70.89 55.83 o -26 4 1 1607.52 1992.13 103.52 o -24 4 1 1053.89 1190.43 82.26 o -22 4 1 5710.37 5580.54 169.21 o -20 4 1 50.72 56.10 37.24 o -18 4 1 31.80 44.62 38.70 o -16 4 1 13337.30 12401.63 271.05 o -14 4 1 4298.18 4467.68 151.64 o -12 4 1 39727.73 38729.62 588.06 o -10 4 1 29988.67 29802.13 457.34 o -8 4 1 29121.38 29926.49 455.89 o -6 4 1 708.90 855.01 46.82 o -4 4 1 10333.62 12049.87 256.90 o -2 4 1 1604.65 1844.00 68.09 o 0 4 1 37.98 140.40 18.83 o 2 4 1 1823.63 1778.53 47.19 o 4 4 1 405.68 615.30 36.68 o 6 4 1 8495.35 9355.70 196.05 o 8 4 1 3335.12 3394.07 103.71 o 10 4 1 3966.50 3534.63 218.31 o 12 4 1 937.80 837.93 79.12 o 14 4 1 5338.14 5182.93 172.47 o 16 4 1 18108.29 17695.99 357.47 o 18 4 1 12.30 -36.98 36.98 o 20 4 1 1597.42 1458.60 91.97 o 22 4 1 5736.99 5945.09 254.20 o 24 4 1 2861.44 2887.20 127.85 o 26 4 1 427.99 514.53 77.64 o 28 4 1 390.73 744.09 66.46 o 30 4 1 13.42 82.64 34.71 o -31 5 1 133.94 104.65 43.81 o -29 5 1 751.19 765.76 55.68 o -27 5 1 1891.64 1699.88 101.94 o -25 5 1 2691.62 3207.52 238.09 o -23 5 1 1733.01 1653.68 97.94 o -21 5 1 76.34 124.46 44.85 o -19 5 1 2732.69 3340.04 191.20 o -17 5 1 240.30 278.22 52.84 o -15 5 1 16919.88 16606.46 337.86 o -13 5 1 14523.11 14303.70 294.46 o -11 5 1 12737.28 11910.39 210.64 o -9 5 1 10430.61 10561.72 188.86 o -7 5 1 6709.57 6302.08 138.19 o -5 5 1 21391.60 23562.95 458.54 o -3 5 1 17345.71 20272.62 415.96 o -1 5 1 3092.16 4041.12 85.12 o 1 5 1 15735.80 16861.94 260.27 o 3 5 1 27166.77 29993.62 412.54 o 5 5 1 1880.78 1714.17 60.20 o 7 5 1 24850.02 24841.46 451.03 o 9 5 1 14869.03 14091.48 284.16 o 11 5 1 6046.43 5954.17 160.43 o 13 5 1 63.48 177.25 46.88 o 15 5 1 19783.20 20180.31 401.11 o 17 5 1 201.71 169.21 51.79 o 19 5 1 829.17 671.18 71.38 o 21 5 1 12449.83 13327.80 435.15 o 23 5 1 742.54 711.47 70.78 o 25 5 1 3036.85 3034.02 130.45 o 27 5 1 1430.34 1287.44 82.01 o 29 5 1 894.27 871.75 82.83 o -30 6 1 1613.03 1626.46 127.46 o -28 6 1 13.19 -33.36 33.36 o -26 6 1 420.04 342.73 60.20 o -24 6 1 13.66 15.75 57.87 o -22 6 1 4884.10 5088.02 167.58 o -20 6 1 464.73 459.63 64.38 o -18 6 1 343.61 343.98 58.05 o -16 6 1 16714.62 16836.46 349.09 o -14 6 1 3144.41 2900.68 115.01 o -12 6 1 573.02 466.61 40.28 o -10 6 1 24321.12 25322.95 404.02 o -8 6 1 257.45 354.11 42.11 o -6 6 1 13024.52 13098.92 227.24 o -4 6 1 1651.23 1799.49 86.05 o -2 6 1 11137.11 11691.34 184.06 o 0 6 1 5639.04 6770.27 133.16 o 2 6 1 444.27 312.12 29.52 o 4 6 1 5306.07 5118.58 112.07 o 6 6 1 2153.41 2174.82 71.36 o 8 6 1 4884.00 5010.36 120.20 o 10 6 1 3533.54 3561.40 120.18 o 12 6 1 4.20 12.61 40.69 o 14 6 1 2064.19 2267.78 108.82 o 16 6 1 5293.64 5190.50 161.24 o 18 6 1 1839.73 1869.44 104.78 o 20 6 1 2295.71 2427.04 118.44 o 22 6 1 3296.74 3107.31 132.22 o 24 6 1 486.57 497.66 54.45 o 26 6 1 24.41 -25.56 99.72 o 28 6 1 1707.80 1606.04 118.77 o -29 7 1 333.79 224.44 32.64 o -27 7 1 905.06 879.04 76.63 o -25 7 1 168.69 50.07 37.74 o -23 7 1 1415.01 1205.66 79.76 o -21 7 1 2795.26 2806.25 137.72 o -19 7 1 7125.80 6972.26 198.66 o -17 7 1 7715.79 7971.31 212.27 o -15 7 1 73.49 96.14 43.85 o -13 7 1 2795.02 3067.85 128.86 o -11 7 1 550.46 584.74 48.17 o -9 7 1 2333.58 2420.01 83.56 o -7 7 1 175.89 177.26 33.44 o -5 7 1 4908.57 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