#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/07/2200797.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_2200797_Fobs loop_ _publ_author_name 'Zachwieja, Uwe' 'Preut, Hans' 'Mitchell, Terence' 'Zavgorodnii, Vladislav S.' 'Golosovskii, Andrei V.' 'Karpov, Maxim G.' _publ_section_title ; [Bis(diphenylphosphino)methane][\m,\h^2^-bis(trimethylstannyl)acetylene]tetracarbonyldicobalt ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m533 _journal_page_last m534 _journal_volume 57 _journal_year 2001 _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 98.490 _cell_angle_gamma 90.000 _cell_length_a 16.0120 _cell_length_b 13.7610 _cell_length_c 18.1260 _exptl_crystal_F_000 1912.00 _reflns_d_resolution_high 0.7836 _[local]_cod_data_source_file ya6058Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' c625 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 427.77 _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 13057.22 14190.80 354.25 o 6 0 0 3877.76 3912.29 110.53 o 8 0 0 4845.89 5139.60 135.74 o 10 0 0 17550.42 17709.37 317.86 o 12 0 0 19581.39 19815.79 328.19 o 14 0 0 14041.31 14613.47 312.30 o 16 0 0 4570.46 4402.52 225.77 o 18 0 0 201.14 213.99 52.44 o 20 0 0 81.40 226.15 69.70 o 3 1 0 16364.38 17407.65 148.88 o 4 1 0 35671.48 36730.11 475.30 o 5 1 0 22251.71 23860.78 215.02 o 6 1 0 5804.74 5840.79 126.28 o 7 1 0 333.29 346.24 24.66 o 8 1 0 8618.69 9409.21 178.00 o 9 1 0 152.42 86.80 65.62 o 10 1 0 23026.52 22104.31 674.71 o 11 1 0 2346.99 2343.94 151.87 o 12 1 0 3093.68 2952.11 107.89 o 13 1 0 166.16 218.87 55.33 o 14 1 0 19.84 -61.16 103.19 o 15 1 0 1015.70 1063.10 61.27 o 16 1 0 4907.43 4514.74 169.87 o 17 1 0 111.40 274.88 193.09 o 18 1 0 4.34 55.68 122.24 o 19 1 0 234.01 177.50 141.78 o 20 1 0 504.91 511.35 61.96 o 2 2 0 653.20 737.45 56.44 o 3 2 0 7.41 13.54 122.54 o 4 2 0 3511.69 3701.04 96.84 o 5 2 0 17643.87 19605.28 204.01 o 6 2 0 282.33 342.26 26.36 o 7 2 0 18543.36 19650.51 238.94 o 8 2 0 5099.34 5142.41 143.57 o 9 2 0 1324.05 1626.50 106.94 o 10 2 0 7186.03 7099.62 186.12 o 11 2 0 12791.61 12542.23 256.63 o 12 2 0 5051.70 4912.97 165.99 o 13 2 0 667.11 658.00 44.10 o 14 2 0 2840.28 3027.42 100.94 o 15 2 0 295.83 323.14 101.00 o 16 2 0 1095.20 1116.37 55.67 o 17 2 0 20.45 -99.28 117.35 o 18 2 0 248.79 373.15 83.18 o 19 2 0 1213.87 1381.85 71.41 o 20 2 0 124.71 11.99 155.16 o 1 3 0 24146.14 22957.77 2380.98 o 2 3 0 26811.52 26915.74 2166.72 o 3 3 0 31794.29 32012.66 699.59 o 4 3 0 4952.79 4785.82 111.52 o 5 3 0 2819.63 2804.48 89.63 o 6 3 0 3654.07 3728.56 198.29 o 7 3 0 680.18 715.36 34.53 o 8 3 0 102.22 76.74 72.32 o 9 3 0 254.21 284.16 127.37 o 10 3 0 101.77 90.46 78.44 o 11 3 0 7808.63 7659.55 209.41 o 12 3 0 3125.76 3020.42 110.80 o 13 3 0 561.92 535.42 42.53 o 14 3 0 107.57 133.43 114.48 o 15 3 0 4478.97 4291.15 153.31 o 16 3 0 99.21 -46.49 140.36 o 17 3 0 746.75 772.08 57.21 o 18 3 0 11.33 -65.09 128.36 o 19 3 0 511.59 592.53 62.21 o 0 4 0 156860.02 147247.86 709.24 o 1 4 0 60807.68 56417.77 5425.90 o 2 4 0 14816.75 14373.38 1516.52 o 3 4 0 3693.17 4086.66 197.92 o 4 4 0 84.56 176.69 42.33 o 5 4 0 4672.87 4714.40 124.62 o 6 4 0 2573.54 3095.11 126.62 o 7 4 0 43188.39 43500.09 1468.62 o 8 4 0 812.28 772.35 32.74 o 9 4 0 3939.58 3683.81 184.92 o 10 4 0 1195.77 1094.67 59.78 o 11 4 0 3094.68 3163.41 113.87 o 12 4 0 4548.05 4570.71 154.57 o 13 4 0 335.53 343.29 41.45 o 14 4 0 1838.91 1822.65 64.84 o 15 4 0 607.38 617.75 50.81 o 16 4 0 136.31 135.92 64.01 o 17 4 0 252.99 297.66 69.81 o 18 4 0 63.90 -16.83 193.84 o 19 4 0 2340.42 2319.36 84.02 o 1 5 0 37.64 55.12 62.76 o 2 5 0 49043.98 46214.33 4850.33 o 3 5 0 16510.15 14718.74 1249.16 o 4 5 0 1403.14 1163.28 40.64 o 5 5 0 276.58 252.96 52.73 o 6 5 0 831.84 947.60 33.36 o 7 5 0 1620.86 1779.56 70.32 o 8 5 0 3051.32 2910.64 107.64 o 9 5 0 2623.29 2516.33 92.84 o 10 5 0 10584.63 10171.52 360.56 o 11 5 0 1469.99 1473.30 98.77 o 12 5 0 2696.99 2733.25 103.91 o 13 5 0 2654.58 2811.14 101.85 o 14 5 0 76.11 181.88 110.50 o 15 5 0 1654.54 1601.00 62.01 o 16 5 0 1742.21 1634.47 72.01 o 17 5 0 199.23 226.43 121.80 o 18 5 0 41.84 -180.07 198.29 o 19 5 0 35.59 -26.96 211.66 o 0 6 0 136622.56 126908.55 810.99 o 1 6 0 971.13 892.93 62.01 o 2 6 0 882.28 851.40 142.96 o 3 6 0 9171.76 7747.74 664.68 o 4 6 0 627.35 550.60 32.31 o 5 6 0 2402.61 2627.30 175.27 o 6 6 0 808.96 781.10 33.30 o 7 6 0 12809.12 12093.28 229.79 o 8 6 0 5921.61 6171.16 182.22 o 9 6 0 8371.66 8010.22 213.69 o 10 6 0 4473.71 4338.55 153.32 o 11 6 0 288.81 149.16 114.49 o 12 6 0 6446.82 5952.13 195.29 o 13 6 0 0.38 -1.77 134.05 o 14 6 0 3648.87 3674.60 129.45 o 15 6 0 62.25 63.35 120.51 o 16 6 0 994.04 1091.08 62.33 o 17 6 0 600.96 638.05 90.60 o 18 6 0 195.37 202.90 74.73 o 1 7 0 30561.78 28200.40 1810.61 o 2 7 0 214.55 178.99 26.52 o 3 7 0 923.24 864.38 129.59 o 4 7 0 29030.39 27184.82 1761.60 o 5 7 0 16.68 61.52 34.48 o 6 7 0 2533.16 2674.63 192.35 o 7 7 0 181.26 218.14 32.57 o 8 7 0 294.55 338.53 35.61 o 9 7 0 1503.28 1470.75 51.99 o 10 7 0 7133.02 7028.39 223.66 o 11 7 0 921.71 921.22 51.39 o 12 7 0 124.79 117.59 63.13 o 13 7 0 3568.58 3427.54 207.57 o 14 7 0 234.28 274.16 45.84 o 15 7 0 129.36 -11.72 124.98 o 16 7 0 891.25 858.75 62.21 o 17 7 0 51.91 110.70 128.64 o 18 7 0 3.41 -153.06 153.06 o 0 8 0 5134.36 5086.50 223.54 o 1 8 0 11977.97 10721.16 682.88 o 2 8 0 3317.16 2812.79 251.02 o 3 8 0 9504.70 8625.53 943.18 o 4 8 0 284.50 316.67 76.12 o 5 8 0 4263.42 3734.73 307.83 o 6 8 0 1243.85 1214.82 47.16 o 7 8 0 1899.45 1987.45 78.42 o 8 8 0 463.76 481.57 41.55 o 9 8 0 404.97 453.54 42.29 o 10 8 0 1601.83 1582.45 54.72 o 11 8 0 3492.18 3372.29 124.02 o 12 8 0 2136.95 1853.15 77.24 o 13 8 0 21.89 -113.97 113.97 o 14 8 0 43.81 -127.98 127.98 o 15 8 0 73.18 -16.45 130.63 o 16 8 0 261.60 329.22 102.49 o 17 8 0 411.52 465.88 59.62 o 1 9 0 4841.60 4822.90 176.75 o 2 9 0 7528.92 6815.66 216.12 o 3 9 0 8145.35 7879.45 532.86 o 4 9 0 5546.27 4942.86 335.68 o 5 9 0 3.27 -33.07 157.44 o 6 9 0 8374.62 7972.93 763.83 o 7 9 0 111.70 32.87 56.39 o 8 9 0 55.87 67.67 100.55 o 9 9 0 1483.94 1524.80 55.91 o 10 9 0 44.33 58.97 104.47 o 11 9 0 958.36 955.25 51.70 o 12 9 0 3277.48 3261.50 102.03 o 13 9 0 30.59 -119.61 119.61 o 14 9 0 1023.01 1045.50 62.15 o 15 9 0 799.62 635.14 61.57 o 16 9 0 76.26 -125.92 185.67 o 17 9 0 95.32 -157.44 157.44 o 0 10 0 13737.42 12949.82 378.02 o 1 10 0 1859.59 1881.08 65.30 o 2 10 0 1060.14 844.99 57.93 o 3 10 0 4369.72 4066.24 241.74 o 4 10 0 1928.15 1682.30 85.03 o 5 10 0 2588.10 2446.26 89.10 o 6 10 0 135.01 192.24 51.61 o 7 10 0 9786.88 9979.18 570.74 o 8 10 0 43.46 -54.30 54.30 o 9 10 0 1118.49 1142.15 62.01 o 10 10 0 204.58 235.79 61.86 o 11 10 0 28.83 59.30 44.56 o 12 10 0 217.05 88.01 66.23 o 13 10 0 55.29 55.64 127.97 o 14 10 0 125.62 86.44 74.28 o 15 10 0 15.31 48.15 118.48 o 16 10 0 246.77 397.37 59.31 o 1 11 0 6472.16 6161.21 208.72 o 2 11 0 706.36 655.18 47.95 o 3 11 0 7733.89 8012.03 338.65 o 4 11 0 644.57 705.29 104.34 o 5 11 0 405.46 366.83 73.15 o 6 11 0 4048.12 4026.58 458.22 o 7 11 0 18.95 -7.18 126.25 o 8 11 0 1620.24 1685.02 64.74 o 9 11 0 2461.41 2497.33 111.40 o 10 11 0 6.84 203.54 107.10 o 11 11 0 300.75 0.76 130.68 o 12 11 0 455.25 273.96 154.10 o 13 11 0 2047.32 2055.33 104.34 o 14 11 0 1.26 -126.33 129.41 o 15 11 0 196.33 271.46 131.08 o 0 12 0 537.21 622.35 67.58 o 1 12 0 806.04 806.58 48.05 o 2 12 0 1214.14 1146.13 119.57 o 3 12 0 3171.27 3151.58 106.46 o 4 12 0 848.35 911.47 48.93 o 5 12 0 87.73 127.20 55.26 o 6 12 0 165.39 145.17 57.25 o 7 12 0 2353.86 2228.68 68.74 o 8 12 0 308.50 343.86 292.98 o 9 12 0 1784.65 1942.95 170.81 o 10 12 0 56.37 -113.38 160.79 o 11 12 0 630.15 628.49 61.64 o 12 12 0 370.78 419.97 154.85 o 13 12 0 111.61 50.64 141.90 o 14 12 0 8.69 141.62 77.83 o 1 13 0 4553.74 4321.27 150.36 o 2 13 0 532.73 546.77 49.08 o 3 13 0 756.78 788.92 51.39 o 4 13 0 1992.21 2001.34 108.06 o 5 13 0 499.07 467.23 49.29 o 6 13 0 147.82 100.40 64.24 o 7 13 0 235.27 152.86 129.38 o 8 13 0 274.90 210.50 138.63 o 9 13 0 192.43 259.45 65.95 o 10 13 0 412.01 231.75 181.58 o 11 13 0 22.77 179.37 64.03 o 12 13 0 640.76 642.07 85.03 o 13 13 0 1818.70 1994.62 232.82 o 0 14 0 126.43 -23.77 173.04 o 1 14 0 0.65 -67.54 116.43 o 2 14 0 149.38 154.79 62.10 o 3 14 0 874.76 890.98 90.98 o 4 14 0 7.47 -93.63 123.08 o 5 14 0 411.42 448.14 97.66 o 6 14 0 10.73 -14.34 121.62 o 7 14 0 165.73 151.78 73.49 o 8 14 0 0.86 -94.04 199.78 o 9 14 0 290.47 231.79 58.34 o 10 14 0 0.67 26.20 135.77 o 11 14 0 258.57 303.54 59.69 o 12 14 0 24.08 -72.43 145.19 o 1 15 0 110.80 53.46 67.04 o 2 15 0 855.15 803.05 62.62 o 3 15 0 330.09 404.41 184.55 o 4 15 0 791.21 769.05 60.52 o 5 15 0 284.80 317.14 56.76 o 6 15 0 2513.21 2463.37 95.30 o 7 15 0 106.02 226.68 69.88 o 8 15 0 1.42 110.94 127.94 o 9 15 0 291.13 330.56 80.78 o 10 15 0 116.80 173.21 73.73 o 0 16 0 0.49 79.46 72.04 o 1 16 0 168.38 -73.37 184.92 o 2 16 0 335.31 388.31 58.51 o 3 16 0 122.34 206.03 67.16 o 4 16 0 677.76 644.72 65.30 o 5 16 0 82.59 -32.35 142.63 o 6 16 0 0.06 -95.86 310.80 o 7 16 0 761.40 887.55 215.74 o 8 16 0 24.28 -0.09 286.30 o 1 17 0 440.48 527.56 148.53 o 2 17 0 37.59 27.24 156.27 o 3 17 0 393.14 446.42 76.12 o 4 17 0 0.02 -157.40 157.40 o 5 17 0 22.94 -70.78 158.62 o -19 0 1 1537.68 1419.97 101.74 o -17 0 1 1520.63 1537.31 90.60 o -15 0 1 3755.98 3422.94 172.30 o -13 0 1 4911.21 4646.10 237.65 o -11 0 1 22412.21 22242.77 454.51 o -9 0 1 6061.00 6338.63 224.28 o -7 0 1 8039.55 8639.40 218.34 o -5 0 1 10429.27 10926.06 209.43 o -3 0 1 10796.98 11875.93 169.33 o 3 0 1 2529.77 2503.52 101.74 o 5 0 1 7409.46 7924.96 190.12 o 7 0 1 48002.80 50053.28 522.09 o 9 0 1 11589.31 11007.01 289.64 o 11 0 1 19269.09 18881.47 441.14 o 13 0 1 1720.83 1717.78 92.09 o 15 0 1 2958.94 2912.73 143.33 o 17 0 1 3000.58 2973.62 143.33 o 19 0 1 15.21 59.41 170.07 o -20 1 1 156.59 15.60 219.09 o -19 1 1 89.09 58.67 202.75 o -18 1 1 4.42 68.33 180.47 o -17 1 1 1212.35 1258.07 91.35 o -16 1 1 722.55 730.04 80.21 o -15 1 1 15584.67 15526.12 485.70 o -14 1 1 1.73 211.66 155.22 o -13 1 1 33.50 0.00 127.74 o -12 1 1 252.53 92.83 144.08 o -11 1 1 1007.88 992.20 60.16 o -10 1 1 164.91 6.68 121.80 o -9 1 1 3306.47 3305.59 157.44 o -8 1 1 5912.11 6989.95 222.06 o -7 1 1 4414.76 4452.27 178.24 o -6 1 1 782.48 883.77 43.07 o -5 1 1 75717.41 79054.29 538.43 o -4 1 1 50912.82 54655.57 406.24 o -3 1 1 75782.75 82544.06 435.94 o 3 1 1 44107.12 47260.13 346.08 o 4 1 1 18402.77 19702.12 259.93 o 5 1 1 862.77 992.20 51.24 o 6 1 1 2046.70 2323.05 118.08 o 7 1 1 10875.75 10960.23 255.48 o 8 1 1 2961.75 3087.25 144.08 o 9 1 1 4004.69 3859.62 175.27 o 10 1 1 12483.71 13448.15 344.60 o 11 1 1 49008.87 48945.97 674.34 o 12 1 1 1261.02 1219.45 72.78 o 13 1 1 1164.26 1297.43 69.07 o 14 1 1 595.65 528.78 64.61 o 15 1 1 46.17 -55.70 155.22 o 16 1 1 315.22 364.65 62.38 o 17 1 1 61.91 129.97 193.09 o 18 1 1 168.87 285.93 71.30 o 19 1 1 61.76 155.96 67.58 o 20 1 1 59.74 15.60 79.46 o -20 2 1 826.12 819.16 98.03 o -19 2 1 453.38 459.71 90.60 o -18 2 1 2406.54 2695.87 154.47 o -17 2 1 60.72 0.00 163.39 o -16 2 1 53.62 47.53 172.30 o -15 2 1 830.12 867.43 73.52 o -14 2 1 1735.39 1930.18 116.60 o -13 2 1 0.50 130.71 138.14 o -12 2 1 3721.42 3731.14 190.12 o -11 2 1 8281.06 7893.03 305.23 o -10 2 1 1299.01 1287.04 63.13 o -9 2 1 1941.38 1956.18 95.06 o -8 2 1 17400.56 16918.62 334.94 o -7 2 1 1565.73 1554.39 71.30 o -6 2 1 1631.32 1999.25 101.00 o -5 2 1 18906.53 20053.40 288.90 o -4 2 1 28079.93 30673.48 326.03 o -3 2 1 2549.80 2756.77 124.02 o -2 2 1 962.95 981.06 49.02 o 2 2 1 28677.88 29793.43 271.81 o 3 2 1 858.14 854.81 43.82 o 4 2 1 32.41 12.63 81.69 o 5 2 1 2428.73 2435.19 107.69 o 6 2 1 9261.84 9557.33 228.74 o 7 2 1 9907.77 9783.85 251.76 o 8 2 1 52.42 40.85 88.38 o 9 2 1 657.60 676.57 43.07 o 10 2 1 75.36 -36.39 115.11 o 11 2 1 4476.93 4482.72 216.12 o 12 2 1 2453.42 2301.51 119.57 o 13 2 1 9.06 95.80 141.85 o 14 2 1 7072.80 7315.23 339.40 o 15 2 1 1721.83 1656.88 85.41 o 16 2 1 16.50 -164.13 164.13 o 17 2 1 793.87 782.02 80.21 o 18 2 1 80.54 -84.66 198.29 o 19 2 1 14.61 75.75 198.29 o -20 3 1 676.40 554.03 99.52 o -19 3 1 29.19 0.00 210.92 o -18 3 1 38.83 -14.11 204.98 o -17 3 1 282.71 237.65 72.78 o -16 3 1 2459.99 2363.15 115.11 o -15 3 1 155.01 183.44 64.61 o -14 3 1 1662.24 1735.60 80.21 o -13 3 1 136.67 47.53 155.22 o -12 3 1 3.48 -152.25 152.25 o -11 3 1 382.85 342.37 52.73 o -10 3 1 433.16 447.83 47.53 o -9 3 1 25.77 -92.09 118.83 o -8 3 1 52207.47 55058.09 608.98 o -7 3 1 565.24 590.42 42.33 o -6 3 1 208.04 180.47 33.42 o -5 3 1 20.95 -84.66 84.66 o -4 3 1 33360.38 34801.95 372.07 o -3 3 1 124.61 2.97 91.35 o -2 3 1 793.50 909.02 42.33 o -1 3 1 2954.92 3245.44 124.02 o 0 3 1 3476.82 3149.64 122.54 o 1 3 1 437.27 516.15 31.93 o 2 3 1 30834.58 30314.03 310.43 o 3 3 1 436.09 458.22 30.45 o 4 3 1 43751.39 45284.64 427.77 o 5 3 1 4795.72 4922.37 167.10 o 6 3 1 3106.19 3145.92 147.79 o 7 3 1 4476.23 4608.23 190.12 o 8 3 1 3614.34 3774.22 185.67 o 9 3 1 1158.15 1229.85 51.99 o 10 3 1 20285.16 20671.29 438.91 o 11 3 1 82.03 73.52 119.57 o 12 3 1 2038.15 1924.24 96.55 o 13 3 1 110.05 187.15 54.21 o 14 3 1 1556.26 1419.23 83.18 o 15 3 1 19.49 23.02 154.47 o 16 3 1 916.36 842.18 78.72 o 17 3 1 0.55 185.67 170.07 o 18 3 1 1263.65 1484.58 94.32 o 19 3 1 101.90 -46.05 206.46 o -19 4 1 73.11 198.29 198.29 o -18 4 1 2770.32 2455.99 121.80 o -17 4 1 1031.87 991.46 88.38 o -16 4 1 36.76 0.00 179.72 o -15 4 1 75.25 11.88 66.10 o -14 4 1 5.68 10.40 138.88 o -13 4 1 1122.65 1144.44 75.01 o -12 4 1 8629.64 8403.98 346.08 o -11 4 1 21.52 -124.77 147.79 o -10 4 1 1414.16 1367.24 61.64 o -9 4 1 2351.80 2429.99 118.08 o -8 4 1 14987.04 15332.29 338.65 o -7 4 1 2401.20 2586.70 124.02 o -6 4 1 2668.99 2730.77 141.85 o -5 4 1 3890.78 4015.58 167.10 o -4 4 1 22928.39 24015.51 338.65 o -3 4 1 1444.30 1396.95 66.10 o -2 4 1 3846.52 3913.84 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