#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/07/2200793.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_2200793_Fobs loop_ _publ_author_name 'Zachwieja, Uwe' 'Preut, Hans' 'Mitchell, Terence' 'Zavgorodnii, Vladislav S.' 'Golosovskii, Andrei V.' 'Klyuchinskii, Sergei A.' _publ_section_title ; {[\m,\h^2^-Bis(trimethylstannyl)]acetylene}hexacarbonyldicobalt ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m531 _journal_page_last m532 _journal_volume 57 _journal_year 2001 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 91.731 _cell_angle_beta 91.170 _cell_angle_gamma 109.090 _cell_length_a 8.6590 _cell_length_b 10.0360 _cell_length_c 13.2920 _exptl_crystal_F_000 608.00 _reflns_d_resolution_high 0.7836 _[local]_cod_data_source_file ya6054Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' c624 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 221.48 _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 2 0 0 919.57 1053.11 20.74 o 3 0 0 12922.68 13719.89 226.31 o 4 0 0 748.03 796.31 19.87 o 5 0 0 1.68 16.81 12.62 o 6 0 0 1482.29 1551.86 32.64 o 7 0 0 11.25 -11.74 16.81 o 8 0 0 49.51 60.83 8.39 o 9 0 0 693.65 709.17 62.23 o 10 0 0 258.71 279.77 12.28 o -10 1 0 1.25 -12.15 20.89 o -9 1 0 195.08 215.46 16.34 o -8 1 0 2025.99 2080.43 42.21 o -7 1 0 1052.42 1120.76 30.74 o -6 1 0 1051.43 1131.13 26.89 o -5 1 0 123.95 140.45 12.60 o -4 1 0 4272.34 4762.76 96.14 o -3 1 0 5195.40 3797.18 64.36 o -2 1 0 4162.73 4437.58 51.66 o 2 1 0 49051.80 51037.86 1429.89 o 3 1 0 54.67 36.45 12.97 o 4 1 0 540.93 545.35 17.51 o 5 1 0 4755.04 5103.68 53.83 o 6 1 0 600.66 596.29 50.32 o 7 1 0 705.07 758.43 39.14 o 8 1 0 950.23 921.00 28.97 o 9 1 0 136.78 163.70 13.78 o 10 1 0 200.37 194.85 12.66 o -10 2 0 739.70 769.66 27.73 o -9 2 0 830.29 883.01 29.86 o -8 2 0 14.16 9.06 17.35 o -7 2 0 497.41 444.19 18.55 o -6 2 0 4657.88 3648.53 43.05 o -5 2 0 2146.96 2161.69 30.22 o -4 2 0 7005.90 7400.02 46.83 o -3 2 0 632.52 740.32 16.04 o -2 2 0 5251.39 6162.15 47.24 o -1 2 0 29039.11 32743.57 67.38 o 0 2 0 3469.87 3613.50 22.23 o 1 2 0 2335.29 2655.75 22.20 o 2 2 0 946.60 1002.38 17.52 o 3 2 0 4599.92 5064.34 144.77 o 4 2 0 10136.38 10752.80 65.09 o 5 2 0 136.66 140.81 10.37 o 6 2 0 106.11 100.13 13.01 o 7 2 0 394.69 442.50 28.38 o 8 2 0 31.92 26.50 11.30 o 9 2 0 331.48 348.64 12.76 o -10 3 0 27.31 38.69 22.88 o -9 3 0 224.45 176.54 9.95 o -8 3 0 1887.68 1646.04 50.89 o -7 3 0 585.93 619.56 20.94 o -6 3 0 421.36 433.11 17.12 o -5 3 0 1318.93 1432.13 25.99 o -4 3 0 4494.03 4905.46 44.87 o -3 3 0 1798.11 2012.84 29.13 o -2 3 0 17224.36 19830.26 341.46 o -1 3 0 38447.49 43510.37 355.78 o 0 3 0 696.10 819.32 14.87 o 1 3 0 29411.06 31985.86 286.93 o 2 3 0 3268.26 3666.21 54.18 o 3 3 0 608.65 664.46 18.67 o 4 3 0 992.05 1080.83 40.80 o 5 3 0 2770.24 2892.53 56.78 o 6 3 0 1007.76 972.52 30.11 o 7 3 0 173.89 152.81 9.28 o 8 3 0 72.94 93.92 9.19 o 9 3 0 0.09 8.88 12.29 o -11 4 0 42.37 -1.46 28.82 o -10 4 0 562.28 546.43 19.59 o -9 4 0 40.88 53.64 14.19 o -8 4 0 1.03 -13.00 27.03 o -7 4 0 2686.37 2790.34 63.66 o -6 4 0 8478.82 9164.19 237.59 o -5 4 0 132.02 138.86 12.68 o -4 4 0 857.19 889.86 23.54 o -3 4 0 5827.37 6701.92 44.25 o -2 4 0 1953.07 2075.70 24.22 o -1 4 0 63.81 71.18 4.14 o 0 4 0 10111.45 10234.97 54.15 o 1 4 0 880.43 926.03 19.18 o 2 4 0 86.42 80.91 9.23 o 3 4 0 12419.21 12710.29 237.60 o 4 4 0 650.87 689.76 23.50 o 5 4 0 5.29 -13.67 15.34 o 6 4 0 446.92 492.90 17.62 o 7 4 0 1593.75 1581.24 40.65 o 8 4 0 3.94 -4.59 20.98 o -11 5 0 3.64 13.49 22.72 o -10 5 0 252.97 279.60 34.96 o -9 5 0 222.53 223.83 13.01 o -8 5 0 1645.84 1762.24 39.14 o -7 5 0 672.47 703.40 50.24 o -6 5 0 97.25 105.38 10.57 o -5 5 0 5858.77 6146.68 188.77 o -4 5 0 12945.60 13982.41 73.12 o -3 5 0 3303.11 3535.19 47.74 o -2 5 0 3118.87 3252.50 34.31 o -1 5 0 5274.77 5411.72 41.99 o 0 5 0 316.56 327.17 11.50 o 1 5 0 1586.66 1657.48 26.87 o 2 5 0 2222.55 2323.29 33.99 o 3 5 0 257.82 245.63 10.78 o 4 5 0 860.11 895.28 27.54 o 5 5 0 3606.62 3554.86 89.06 o 6 5 0 295.61 265.38 14.31 o 7 5 0 16.84 -11.96 19.75 o 8 5 0 54.76 68.28 10.71 o -10 6 0 42.57 26.29 21.10 o -9 6 0 0.22 3.98 11.23 o -8 6 0 7.05 -4.54 23.00 o -7 6 0 1437.43 1544.98 35.01 o -6 6 0 1060.84 1139.38 29.02 o -5 6 0 1843.28 2007.64 33.76 o -4 6 0 210.31 199.05 6.95 o -3 6 0 6847.11 7627.33 55.64 o -2 6 0 3996.39 4148.73 40.99 o -1 6 0 5417.01 5586.02 91.73 o 0 6 0 1120.80 1220.55 25.60 o 1 6 0 3020.50 3089.73 79.10 o 2 6 0 837.97 850.98 24.89 o 3 6 0 1492.07 1575.59 39.10 o 4 6 0 422.28 394.22 14.55 o 5 6 0 11.53 7.51 9.45 o 6 6 0 1021.44 1003.45 32.17 o 7 6 0 310.13 272.92 12.04 o -10 7 0 139.68 147.19 12.85 o -9 7 0 64.84 70.71 33.09 o -8 7 0 258.29 283.70 10.14 o -7 7 0 756.72 775.42 25.26 o -6 7 0 202.70 211.71 8.90 o -5 7 0 5960.77 6268.59 59.71 o -4 7 0 6.55 -2.10 13.72 o -3 7 0 1350.41 1432.41 28.57 o -2 7 0 315.44 304.65 10.46 o -1 7 0 2287.29 2344.66 94.29 o 0 7 0 2523.29 2501.69 37.02 o 1 7 0 1758.82 1710.06 33.54 o 2 7 0 289.84 280.09 9.62 o 3 7 0 142.37 130.53 8.04 o 4 7 0 531.21 485.10 17.07 o 5 7 0 708.38 676.13 45.64 o 6 7 0 12.75 -0.87 29.10 o -10 8 0 2.69 16.76 22.19 o -9 8 0 429.57 449.73 14.88 o -8 8 0 192.35 189.41 9.80 o -7 8 0 298.62 314.63 27.73 o -6 8 0 909.14 976.43 42.36 o -5 8 0 831.91 892.87 27.39 o -4 8 0 854.35 916.58 26.82 o -3 8 0 5252.41 5457.35 68.29 o -2 8 0 43.87 39.01 23.86 o -1 8 0 298.42 274.88 10.09 o 0 8 0 1742.58 1627.32 34.77 o 1 8 0 872.09 880.67 47.00 o 2 8 0 0.16 -7.11 15.11 o 3 8 0 288.59 285.34 16.30 o 4 8 0 185.05 172.19 10.33 o 5 8 0 3.67 -16.05 20.23 o -9 9 0 21.92 17.01 24.96 o -8 9 0 150.11 170.69 10.03 o -7 9 0 219.99 198.62 9.53 o -6 9 0 1.08 -0.16 16.63 o -5 9 0 921.02 991.11 30.12 o -4 9 0 643.72 664.54 23.62 o -3 9 0 346.47 350.86 12.19 o -2 9 0 1913.06 1874.27 37.95 o -1 9 0 3490.31 3303.60 49.22 o 0 9 0 118.16 109.17 15.08 o 1 9 0 78.65 72.81 7.93 o 2 9 0 668.44 612.30 26.11 o 3 9 0 253.90 231.93 10.12 o 4 9 0 125.88 121.71 18.45 o -9 10 0 575.17 551.44 34.45 o -8 10 0 25.46 16.74 12.65 o -7 10 0 327.02 319.65 11.53 o -6 10 0 730.92 707.67 25.09 o -5 10 0 17.35 6.05 17.44 o -4 10 0 191.71 181.11 9.14 o -3 10 0 509.76 537.67 19.32 o -2 10 0 525.14 511.85 17.89 o -1 10 0 110.93 84.00 8.36 o 0 10 0 1205.32 1127.09 35.03 o 1 10 0 874.26 834.19 28.24 o 2 10 0 10.04 -17.70 17.70 o 3 10 0 25.31 25.85 12.29 o -8 11 0 25.44 25.38 12.55 o -7 11 0 769.59 750.70 38.11 o -6 11 0 9.05 -20.29 20.29 o -5 11 0 612.66 592.72 21.87 o -4 11 0 505.45 483.86 31.68 o -3 11 0 3.07 -16.26 17.46 o -2 11 0 714.84 693.92 24.81 o -1 11 0 75.16 86.75 8.85 o 0 11 0 44.54 10.40 19.80 o 1 11 0 23.52 23.63 18.82 o 2 11 0 491.26 467.19 15.55 o -7 12 0 64.45 69.87 17.52 o -6 12 0 96.41 80.14 9.97 o -5 12 0 281.79 250.13 11.24 o -4 12 0 13.77 17.94 19.33 o -3 12 0 244.79 272.31 11.76 o -2 12 0 317.61 276.38 11.64 o -1 12 0 32.89 26.14 17.84 o 0 12 0 393.76 407.31 15.92 o 0 -12 1 61.89 64.38 9.83 o 1 -12 1 180.67 173.33 10.64 o 2 -12 1 244.46 221.52 11.21 o 3 -12 1 697.23 617.66 33.80 o 4 -12 1 16.40 18.95 8.59 o 5 -12 1 25.59 50.96 22.35 o 6 -12 1 170.69 165.31 11.06 o 7 -12 1 108.09 132.48 10.61 o -2 -11 1 208.74 208.62 12.03 o -1 -11 1 83.40 74.48 9.57 o 0 -11 1 30.77 -11.33 18.04 o 1 -11 1 87.28 68.05 8.62 o 2 -11 1 205.35 191.20 9.92 o 3 -11 1 146.81 161.48 9.84 o 4 -11 1 850.89 761.54 26.70 o 5 -11 1 855.59 812.14 41.58 o 6 -11 1 81.15 59.42 9.14 o 7 -11 1 43.02 24.60 22.40 o 8 -11 1 338.14 330.84 13.44 o -3 -10 1 718.10 719.14 25.45 o -2 -10 1 13.24 6.04 10.58 o -1 -10 1 287.02 284.07 12.30 o 0 -10 1 953.56 915.09 30.51 o 1 -10 1 30.70 40.60 7.47 o 2 -10 1 857.89 828.76 27.63 o 3 -10 1 42.17 38.24 28.17 o 4 -10 1 100.63 95.40 7.96 o 5 -10 1 9.58 10.55 16.68 o 6 -10 1 1329.76 1298.40 44.09 o 7 -10 1 390.48 408.18 14.41 o 8 -10 1 2.07 -20.26 20.26 o 9 -10 1 39.90 31.92 13.01 o -4 -9 1 30.64 46.62 8.94 o -3 -9 1 54.27 46.11 11.14 o -2 -9 1 471.28 445.69 14.52 o -1 -9 1 1264.55 1180.66 34.02 o 0 -9 1 26.46 -2.41 21.10 o 1 -9 1 1038.15 974.85 29.58 o 2 -9 1 1541.45 1531.31 35.85 o 3 -9 1 6.93 3.56 26.58 o 4 -9 1 2543.03 2460.15 43.43 o 5 -9 1 282.28 266.01 17.16 o 6 -9 1 14.19 -4.46 16.79 o 7 -9 1 321.36 334.15 37.33 o 8 -9 1 1024.68 1064.40 35.56 o 9 -9 1 7.98 4.10 20.80 o -5 -8 1 26.86 -4.26 27.31 o -4 -8 1 1069.11 981.66 32.84 o -3 -8 1 762.00 666.46 24.69 o -2 -8 1 5.99 11.13 8.82 o -1 -8 1 625.06 577.56 23.55 o 0 -8 1 380.92 389.27 33.14 o 1 -8 1 1691.79 1735.30 33.85 o 2 -8 1 424.56 427.60 15.44 o 3 -8 1 726.78 695.25 22.96 o 4 -8 1 1328.86 1417.64 31.84 o 5 -8 1 668.02 667.78 22.57 o 6 -8 1 2533.52 2629.00 44.48 o 7 -8 1 149.68 155.03 14.55 o 8 -8 1 3.26 22.19 17.45 o 9 -8 1 539.99 540.53 26.15 o 10 -8 1 644.82 655.56 24.36 o -6 -7 1 83.75 75.74 29.47 o -5 -7 1 350.14 356.33 28.46 o -4 -7 1 6.21 3.30 17.86 o -3 -7 1 7.78 14.92 10.77 o -2 -7 1 6066.39 6012.27 77.36 o -1 -7 1 872.82 841.58 25.87 o 0 -7 1 1023.55 922.17 48.69 o 1 -7 1 4061.83 4076.10 50.21 o 2 -7 1 330.50 363.82 12.35 o 3 -7 1 151.82 156.95 6.64 o 4 -7 1 592.93 620.95 20.05 o 5 -7 1 128.61 134.99 7.62 o 6 -7 1 183.60 176.75 8.31 o 7 -7 1 598.28 615.83 21.86 o 8 -7 1 957.45 1042.55 47.93 o 9 -7 1 278.92 287.65 11.15 o 10 -7 1 3.67 13.34 23.61 o -7 -6 1 0.37 -14.67 20.92 o -6 -6 1 353.02 322.05 30.94 o -5 -6 1 52.39 34.00 25.32 o -4 -6 1 675.61 694.06 23.51 o -3 -6 1 367.01 416.51 15.28 o -2 -6 1 549.97 554.55 36.65 o -1 -6 1 0.43 7.68 7.34 o 0 -6 1 17534.68 17885.33 86.77 o 1 -6 1 1465.88 1467.90 39.13 o 2 -6 1 2473.44 2614.79 39.99 o 3 -6 1 7415.08 7827.66 56.52 o 4 -6 1 1356.00 1483.70 44.45 o 5 -6 1 486.22 537.69 19.10 o 6 -6 1 854.09 933.31 46.35 o 7 -6 1 43.49 64.12 37.35 o 8 -6 1 200.82 215.74 9.72 o 9 -6 1 1075.44 1141.78 45.17 o 10 -6 1 108.74 119.38 10.72 o -8 -5 1 374.42 392.41 13.62 o -7 -5 1 280.09 284.41 20.17 o -6 -5 1 275.90 273.18 18.99 o -5 -5 1 0.78 37.42 10.09 o -4 -5 1 2114.03 2047.37 37.53 o -3 -5 1 3316.82 3442.38 43.20 o -2 -5 1 2774.55 2949.73 75.04 o -1 -5 1 966.36 1026.68 22.08 o 0 -5 1 2574.03 2553.49 30.52 o 1 -5 1 1180.81 1296.78 21.92 o 2 -5 1 16150.39 17070.52 120.15 o 3 -5 1 398.73 449.24 17.70 o 4 -5 1 735.31 819.73 21.24 o 5 -5 1 4017.11 4394.44 88.26 o 6 -5 1 389.65 428.22 31.80 o 7 -5 1 1298.84 1407.60 33.20 o 8 -5 1 954.77 1082.45 32.11 o 9 -5 1 352.72 348.25 12.56 o 10 -5 1 279.70 290.13 11.96 o -8 -4 1 9.68 10.16 19.07 o -7 -4 1 205.47 199.83 9.86 o -6 -4 1 922.88 887.49 30.41 o -5 -4 1 760.43 765.68 26.35 o -4 -4 1 1611.65 1670.54 41.85 o -3 -4 1 60.88 73.11 6.23 o -2 -4 1 5244.38 5530.35 53.80 o -1 -4 1 31884.20 33950.03 261.65 o 0 -4 1 7441.85 7950.95 75.00 o 1 -4 1 85.42 95.78 4.28 o 2 -4 1 5005.35 5370.16 37.80 o 3 -4 1 3517.56 3980.95 34.51 o 4 -4 1 7226.92 7896.98 52.44 o 5 -4 1 123.36 131.46 10.94 o 6 -4 1 186.59 228.86 12.08 o 7 -4 1 426.61 468.09 40.67 o 8 -4 1 24.91 30.91 18.84 o 9 -4 1 461.37 458.56 36.56 o 10 -4 1 545.80 470.80 18.83 o 11 -4 1 31.23 3.78 13.95 o -9 -3 1 104.30 94.32 11.03 o -8 -3 1 861.73 896.94 64.44 o -7 -3 1 226.97 252.02 17.93 o -6 -3 1 54.93 51.34 7.90 o -5 -3 1 2028.20 2108.18 36.33 o -4 -3 1 116.69 129.93 12.28 o -3 -3 1 1028.68 1064.16 29.25 o -2 -3 1 6479.72 6713.79 58.01 o -1 -3 1 169.43 158.31 4.95 o 0 -3 1 6111.31 6719.13 66.31 o 1 -3 1 31845.31 34724.13 270.64 o 2 -3 1 8377.46 9343.73 202.00 o 3 -3 1 264.69 321.16 20.70 o 4 -3 1 3187.12 3803.21 61.43 o 5 -3 1 5504.57 6043.60 48.81 o 6 -3 1 1210.45 1314.59 45.17 o 7 -3 1 634.72 611.76 24.98 o 8 -3 1 308.06 249.13 9.94 o 9 -3 1 0.56 14.16 17.84 o 10 -3 1 169.25 169.82 20.04 o -9 -2 1 61.17 71.18 10.17 o -8 -2 1 36.41 1.92 19.47 o -7 -2 1 1201.21 1216.20 37.29 o -6 -2 1 4926.93 5117.19 56.73 o -5 -2 1 236.32 251.65 9.56 o -4 -2 1 706.61 798.52 21.21 o -3 -2 1 8456.65 8976.60 52.80 o -2 -2 1 7.43 13.09 9.20 o -1 -2 1 115.75 137.62 4.51 o 0 -2 1 7349.39 8132.75 45.54 o 1 -2 1 980.84 1119.07 13.72 o 2 -2 1 109.91 118.65 10.17 o 3 -2 1 25696.62 25918.36 730.49 o 4 -2 1 2929.46 2840.62 30.20 o 5 -2 1 20.61 15.47 12.17 o 6 -2 1 1438.06 1286.82 28.25 o 7 -2 1 2644.33 2610.16 41.91 o 8 -2 1 9.19 16.35 10.15 o 9 -2 1 478.71 502.25 18.00 o 10 -2 1 183.23 209.46 27.85 o -10 -1 1 40.94 14.00 21.22 o -9 -1 1 237.66 241.36 17.40 o -8 -1 1 894.35 998.71 44.68 o -7 -1 1 515.17 579.90 19.84 o -6 -1 1 72.68 71.68 12.89 o -5 -1 1 2555.77 2785.36 37.93 o -4 -1 1 18005.38 19137.98 82.35 o -3 -1 1 6209.60 7108.00 43.63 o -2 -1 1 25244.51 28736.20 553.58 o -1 -1 1 23698.79 25932.28 137.77 o 2 -1 1 6720.31 5088.33 28.47 o 3 -1 1 16.65 7.11 13.05 o 4 -1 1 3167.04 3287.89 32.24 o 5 -1 1 12870.96 12916.88 71.16 o 6 -1 1 602.16 593.95 26.97 o 7 -1 1 104.83 121.67 7.90 o 8 -1 1 103.52 115.75 9.84 o 9 -1 1 621.36 605.66 20.13 o 10 -1 1 13.72 -22.08 22.08 o -10 0 1 47.57 57.02 22.03 o -9 0 1 0.64 8.73 18.82 o -8 0 1 2.06 -5.69 18.27 o -7 0 1 3472.80 3764.03 177.96 o -6 0 1 719.89 733.65 24.63 o -5 0 1 2463.09 2715.08 66.98 o -4 0 1 1954.70 2064.84 91.84 o -3 0 1 5580.66 6197.11 38.69 o -2 0 1 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