#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2006983.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_2006983_Fobs loop_ _publ_author_name 'Johansen, K.' 'Rosair, G. M.' 'Weller, A. S.' 'Welch, A. J.' _publ_section_title ; 3-(\h^3^-Allyl)-3,3-dicarbonyl-4-(dimethyl sulfido)-3,1,2-molybdadicarba-closo-dodecaborane(12) ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 214 _journal_page_last 217 _journal_volume 54 _journal_year 1998 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _exptl_crystal_F_000 776.00 _[local]_cod_data_source_file ab1502sup2.hkl _[local]_cod_data_source_block kjeld2a #BEGIN Tags that were not found in dictionaries: _shelx_title ' kjeld2 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 196.99 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries 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 0 121.03 326.97 176.42 o 4 0 0 5262.12 5327.65 230.10 o 6 0 0 2445.73 2485.70 124.93 o 8 0 0 649.40 644.91 81.01 o 1 1 0 11069.24 11064.81 93.51 o 2 1 0 1686.64 1424.41 144.05 o 3 1 0 1226.88 1347.78 125.67 o 4 1 0 324.97 445.42 184.96 o 5 1 0 654.92 611.63 110.08 o 6 1 0 0.45 98.33 107.12 o 7 1 0 64.67 218.48 69.05 o 8 1 0 68.06 73.30 54.08 o 0 2 0 2254.90 -4.39 8.54 x 1 2 0 36142.30 36050.49 241.73 o 2 2 0 1842.78 2071.87 210.09 o 3 2 0 10400.42 9859.60 304.28 o 4 2 0 416.74 467.76 166.66 o 5 2 0 3.45 357.23 131.03 o 6 2 0 158.73 256.21 99.31 o 7 2 0 2077.17 1953.77 83.94 o 8 2 0 32.65 -42.95 75.40 o 1 3 0 9842.44 10529.26 148.43 o 2 3 0 1389.07 1215.64 209.60 o 3 3 0 268.04 48.80 170.81 o 4 3 0 95.26 14.88 168.37 o 5 3 0 760.14 547.06 156.16 o 6 3 0 472.09 705.91 104.19 o 7 3 0 0.06 141.52 65.39 o 8 3 0 232.71 242.79 74.91 o 0 4 0 27300.03 26975.25 293.05 o 1 4 0 2856.62 2758.23 107.39 o 2 4 0 7848.05 7821.41 292.56 o 3 4 0 4924.19 4756.43 237.42 o 4 4 0 6861.12 6650.42 247.42 o 5 4 0 1430.54 1300.80 160.31 o 6 4 0 721.41 600.99 110.05 o 7 4 0 547.09 482.40 77.59 o 8 4 0 224.08 335.75 78.08 o 1 5 0 584.49 431.17 103.59 o 2 5 0 2528.20 2432.26 226.19 o 3 5 0 612.74 775.21 176.17 o 4 5 0 238.03 294.76 163.00 o 5 5 0 1466.41 1445.99 162.02 o 6 5 0 79.93 -13.91 98.09 o 7 5 0 25.03 103.22 71.49 o 8 5 0 192.63 232.54 80.52 o 0 6 0 10658.38 11024.49 265.48 o 1 6 0 5576.11 5259.88 166.74 o 2 6 0 8002.68 8495.84 291.59 o 3 6 0 5686.07 5019.72 239.37 o 4 6 0 7393.14 7167.71 254.50 o 5 6 0 732.56 799.86 144.70 o 6 6 0 526.15 614.17 98.09 o 7 6 0 655.89 539.01 77.59 o 8 6 0 237.80 288.17 81.74 o 1 7 0 76.17 3.09 129.83 o 2 7 0 8822.47 8801.83 288.17 o 3 7 0 496.67 543.89 171.78 o 4 7 0 28.34 -198.62 161.29 o 5 7 0 26.75 0.00 136.89 o 6 7 0 1156.59 1159.52 100.04 o 7 7 0 5.64 -70.03 72.47 o 8 7 0 157.45 102.97 81.01 o 0 8 0 8637.56 8134.71 292.81 o 1 8 0 9748.46 9543.53 313.18 o 2 8 0 676.62 348.20 174.22 o 3 8 0 11042.25 10531.11 297.69 o 4 8 0 517.69 601.97 160.07 o 6 8 0 0.93 102.97 85.89 o 7 8 0 1405.86 1367.17 83.69 o 1 9 0 4578.74 4636.51 170.79 o 2 9 0 535.21 20.71 227.78 o 3 9 0 470.70 210.33 165.44 o 4 9 0 270.06 489.72 154.70 o 5 9 0 2302.57 2084.55 149.58 o 6 9 0 63.10 120.30 81.74 o 7 9 0 11.54 -2.68 73.45 o 0 10 0 20404.42 21000.48 406.27 o 1 10 0 709.55 859.09 119.22 o 2 10 0 960.97 882.57 177.88 o 3 10 0 183.70 181.54 160.56 o 4 10 0 4701.72 5013.62 207.65 o 5 10 0 255.39 193.25 122.98 o 6 10 0 1004.65 963.83 86.87 o 7 10 0 0.79 -60.76 72.71 o 1 11 0 154.81 257.15 112.93 o 2 11 0 8273.21 1412.89 4117.38 o 3 11 0 43.10 -292.81 164.46 o 4 11 0 1049.63 1093.64 153.97 o 5 11 0 130.84 264.75 112.00 o 6 11 0 1547.11 1414.51 88.82 o 7 11 0 40.46 231.07 73.45 o 0 12 0 124.55 161.29 161.78 o 1 12 0 5426.13 5574.32 171.50 o 2 12 0 130.04 15.87 165.07 o 3 12 0 8362.94 8055.90 251.82 o 4 12 0 997.18 958.46 145.43 o 5 12 0 0.22 -61.73 104.19 o 6 12 0 21.70 17.08 70.27 o 7 12 0 1773.14 1858.60 89.06 o 1 13 0 4780.27 4920.49 177.52 o 2 13 0 575.83 37.58 235.10 o 3 13 0 2002.67 2256.34 181.05 o 4 13 0 617.90 424.33 142.74 o 5 13 0 1994.49 1985.49 113.71 o 6 13 0 173.19 305.50 68.81 o 7 13 0 18.28 -10.00 76.37 o 0 14 0 15415.44 15840.95 333.31 o 1 14 0 21.09 187.32 112.58 o 2 14 0 121.04 10.85 128.96 o 3 14 0 2170.18 1785.16 176.17 o 4 14 0 1650.49 1381.57 141.28 o 5 14 0 108.89 54.66 90.28 o 6 14 0 568.68 347.71 72.71 o 7 14 0 10.07 7.08 73.45 o 1 15 0 2810.23 2604.14 162.14 o 2 15 0 4670.61 404.92 1164.21 o 3 15 0 523.91 670.04 148.11 o 4 15 0 133.32 353.57 118.10 o 5 15 0 697.80 718.85 87.60 o 6 15 0 771.78 774.97 75.64 o 7 15 0 21.10 75.15 74.42 o 0 16 0 608.41 520.71 160.07 o 1 16 0 1644.66 1556.92 166.78 o 2 16 0 72.99 464.24 289.72 o 3 16 0 1437.52 1144.64 149.33 o 4 16 0 691.33 713.97 112.73 o 5 16 0 3.80 14.15 76.86 o 6 16 0 152.76 199.60 71.01 o 7 16 0 204.41 177.64 79.30 o 1 17 0 2802.35 2835.72 130.68 o 2 17 0 3750.80 3489.30 173.49 o 3 17 0 224.16 164.22 127.37 o 4 17 0 578.77 481.67 99.07 o 5 17 0 1714.35 1849.58 83.69 o 6 17 0 572.80 598.06 74.18 o 0 18 0 1550.21 1333.50 159.58 o 1 18 0 1349.94 1374.38 107.31 o 2 18 0 1209.60 1260.30 135.91 o 3 18 0 1763.55 1780.52 129.57 o 4 18 0 842.04 683.95 94.43 o 5 18 0 3.51 3.66 68.32 o 6 18 0 95.09 104.68 70.27 o 1 19 0 2677.13 2550.04 110.90 o 2 19 0 97.75 58.07 115.90 o 3 19 0 239.28 264.02 103.70 o 4 19 0 173.92 106.39 78.81 o 5 19 0 2796.30 2948.83 89.79 o 6 19 0 162.32 205.94 72.96 o 0 20 0 1602.56 1703.90 130.79 o 1 20 0 17.11 -4.01 105.66 o 2 20 0 85.36 107.36 105.90 o 3 20 0 1099.57 1077.29 96.63 o 4 20 0 967.43 968.46 78.33 o 5 20 0 10.86 87.11 70.52 o 6 20 0 205.27 313.55 74.67 o 1 21 0 13.16 60.96 75.74 o 2 21 0 4803.99 4642.48 131.03 o 3 21 0 11.38 -136.89 79.79 o 4 21 0 807.09 855.73 72.96 o 5 21 0 24.91 1.95 70.76 o 0 22 0 202.65 50.51 98.09 o 1 22 0 322.64 282.33 68.50 o 2 22 0 255.69 441.17 82.23 o 3 22 0 1158.05 1196.12 79.55 o 4 22 0 140.57 131.52 68.32 o 5 22 0 13.76 -196.96 174.59 o 1 23 0 3638.12 3595.59 77.46 o 2 23 0 14.89 -10.74 71.25 o 3 23 0 696.66 547.80 72.23 o 5 23 0 1602.65 1571.16 87.35 o 0 24 0 689.91 799.37 78.57 o 1 24 0 88.40 129.53 52.37 o 2 24 0 168.64 261.09 65.39 o 3 24 0 95.40 158.85 67.83 o 4 24 0 621.21 692.98 73.93 o 1 25 0 248.93 263.08 46.40 o 2 25 0 1970.55 1936.93 79.55 o 3 25 0 299.92 339.17 71.49 o 4 25 0 419.61 455.32 75.64 o 0 26 0 79.90 13.42 66.13 o 1 26 0 226.40 307.72 111.39 o 2 26 0 15.08 50.02 67.35 o 3 26 0 440.72 437.26 72.23 o 4 26 0 19.02 17.32 72.96 o 1 27 0 283.84 261.92 49.00 o 2 27 0 1418.24 1427.93 79.30 o 3 27 0 112.45 55.39 72.47 o 0 28 0 541.89 452.39 72.96 o 1 28 0 43.13 118.78 56.49 o 2 28 0 55.63 -9.03 70.27 o 1 29 0 1109.58 1064.44 57.79 o 2 29 0 433.23 334.05 75.15 o 0 30 0 291.65 241.81 76.62 o -7 0 1 1154.96 1262.01 78.81 o -5 0 1 2983.39 2560.12 191.79 o -3 0 1 1300.95 815.47 184.47 o -1 0 1 22810.13 23322.74 626.49 o 1 0 1 3856.12 4421.89 112.97 o 3 0 1 5425.90 5410.86 256.21 o 5 0 1 1241.38 1420.37 152.26 o 7 0 1 936.17 989.69 74.18 o -8 1 1 203.07 141.31 56.93 o -7 1 1 0.31 48.91 49.78 o -6 1 1 642.36 600.38 79.54 o -5 1 1 697.67 850.23 110.68 o -4 1 1 341.83 347.27 116.37 o -3 1 1 3767.09 3785.88 165.71 o -2 1 1 3896.42 3801.31 339.05 o -1 1 1 19991.06 21151.29 237.48 o 0 1 1 47.14 61.25 23.79 o 1 1 1 15278.52 16205.34 135.83 o 2 1 1 4038.56 4300.11 207.04 o 3 1 1 324.27 443.69 116.36 o 4 1 1 861.81 792.52 117.07 o 5 1 1 2670.35 2731.87 123.62 o 6 1 1 628.09 685.36 72.29 o 7 1 1 0.34 -43.04 45.37 o 8 1 1 206.81 212.44 53.21 o -8 2 1 583.73 648.33 84.43 o -7 2 1 32.28 153.48 67.83 o -6 2 1 70.28 112.49 102.24 o -5 2 1 347.99 724.21 142.99 o -4 2 1 10964.96 11122.58 315.50 o -3 2 1 59.27 119.81 158.85 o -2 2 1 6488.12 6696.05 277.68 o -1 2 1 7642.34 8539.91 275.24 o 0 2 1 38804.53 42057.52 241.64 o 1 2 1 3314.75 3633.04 110.48 o 2 2 1 4204.41 3906.80 251.82 o 3 2 1 885.78 1038.74 166.90 o 4 2 1 2188.86 2274.15 191.79 o 5 2 1 15.09 123.71 136.64 o 6 2 1 3359.26 3232.12 128.84 o 7 2 1 72.94 -74.42 66.86 o 8 2 1 40.52 47.83 73.45 o -8 3 1 43.34 -17.32 76.37 o -7 3 1 27.32 10.74 69.54 o -6 3 1 151.59 225.46 102.24 o -5 3 1 2597.12 2524.50 178.37 o -4 3 1 3.30 169.34 158.12 o -3 3 1 1289.98 1284.94 190.81 o -2 3 1 2286.72 2810.72 223.51 o -1 3 1 7566.11 7973.63 202.65 o 0 3 1 2239.37 2779.87 84.63 o 1 3 1 9376.21 9717.25 166.04 o 2 3 1 2011.31 1638.02 228.63 o 3 3 1 583.54 676.39 171.05 o 4 3 1 646.56 837.19 175.93 o 5 3 1 1687.89 1559.45 167.88 o 7 3 1 26.32 81.99 67.10 o 8 3 1 173.81 280.12 76.62 o -8 4 1 125.32 58.32 76.86 o -7 4 1 778.71 804.00 75.89 o -6 4 1 0.29 -143.23 97.36 o -5 4 1 1868.11 1700.49 163.73 o -4 4 1 3038.67 2940.29 203.26 o -3 4 1 4544.96 4389.93 231.81 o -2 4 1 409.06 282.07 183.74 o -1 4 1 14693.79 13862.13 316.72 o 0 4 1 572.29 567.80 69.48 o 1 4 1 432.84 379.10 101.93 o 2 4 1 1221.73 1499.67 213.02 o 3 4 1 5639.26 5514.56 260.11 o 4 4 1 80.19 40.02 164.46 o 5 4 1 289.95 245.72 138.60 o 6 4 1 272.96 466.30 97.60 o 7 4 1 1498.62 1527.00 83.69 o 8 4 1 16.96 10.00 77.59 o -8 5 1 152.84 96.38 75.15 o -7 5 1 129.98 93.45 67.83 o -6 5 1 1461.91 1452.33 110.54 o -5 5 1 58.39 98.33 133.23 o -4 5 1 327.46 630.51 151.28 o -3 5 1 25.29 -408.71 162.75 o -2 5 1 8640.22 8067.37 295.25 o -1 5 1 3120.34 3304.42 141.88 o 0 5 1 5555.80 5969.18 140.19 o 1 5 1 4695.16 4651.83 159.99 o 2 5 1 14609.33 14919.09 366.25 o 3 5 1 71.90 103.22 160.31 o 4 5 1 372.34 215.46 170.32 o 5 5 1 123.22 335.27 136.89 o 6 5 1 1141.77 1242.73 105.90 o 7 5 1 4.63 -84.43 72.23 o 8 5 1 556.59 531.20 83.45 o -8 6 1 205.18 141.04 76.86 o -7 6 1 293.80 455.07 70.76 o -6 6 1 131.93 138.60 90.77 o -5 6 1 3018.09 3077.91 162.26 o -4 6 1 5615.44 5073.89 222.29 o -3 6 1 1752.80 1894.72 190.33 o -2 6 1 1128.75 919.18 188.86 o -1 6 1 7784.52 7839.17 197.16 o 0 6 1 564.58 349.41 106.61 o 1 6 1 601.14 631.79 133.18 o 2 6 1 2018.59 1951.33 207.65 o 3 6 1 5145.11 5645.35 245.23 o 4 6 1 1041.45 937.23 185.20 o 5 6 1 84.76 128.84 136.40 o 6 6 1 376.33 329.65 95.65 o 7 6 1 263.42 326.24 74.67 o 8 6 1 9.49 -75.89 80.28 o -8 7 1 67.37 140.30 75.64 o -7 7 1 104.39 213.99 68.08 o -6 7 1 104.24 151.77 84.43 o -5 7 1 4899.98 4809.63 184.47 o -4 7 1 174.02 320.87 147.62 o -3 7 1 813.06 926.01 173.00 o -2 7 1 603.87 456.54 171.54 o -1 7 1 1685.29 1956.74 154.22 o 0 7 1 1336.56 1358.70 199.96 o 1 7 1 23132.09 22947.02 307.29 o 2 7 1 27.87 37.58 162.02 o 3 7 1 615.06 763.50 177.39 o 4 7 1 135.67 196.18 162.51 o 5 7 1 1154.48 1109.74 145.43 o 6 7 1 15.90 30.99 87.84 o 7 7 1 91.14 165.92 73.20 o -7 8 1 201.80 157.14 70.27 o -5 8 1 837.94 490.94 137.38 o -4 8 1 6307.33 6241.46 225.71 o -3 8 1 1458.73 1096.81 172.27 o -2 8 1 1213.77 1172.21 189.35 o -1 8 1 2993.12 2812.82 214.60 o 0 8 1 6023.99 6207.00 202.04 o 1 8 1 2591.84 2667.75 169.42 o 2 8 1 12006.41 12342.62 331.85 o 3 8 1 1955.40 2046.98 187.15 o 4 8 1 940.07 1014.58 173.00 o 5 8 1 319.11 369.18 130.30 o 6 8 1 1292.33 1327.16 97.60 o 7 8 1 433.26 450.19 77.59 o -7 9 1 179.53 194.47 70.52 o -6 9 1 1445.33 1444.77 90.53 o -5 9 1 245.82 383.09 119.32 o -4 9 1 254.83 26.84 155.68 o -3 9 1 506.03 486.31 164.46 o -2 9 1 10252.94 1808.19 5046.07 o -1 9 1 94.19 204.84 230.71 o 0 9 1 1310.64 1094.85 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1394.31 1237.36 186.42 o 4 11 1 300.76 443.85 151.53 o 5 11 1 1732.84 1731.72 126.64 o 6 11 1 541.76 483.13 79.06 o 7 11 1 60.57 57.34 76.37 o -7 12 1 18.09 9.27 70.27 o -6 12 1 186.48 112.73 69.05 o -5 12 1 57.55 14.40 101.75 o -4 12 1 4526.29 4486.32 180.32 o -3 12 1 1116.29 1277.87 167.39 o -2 12 1 1473.04 134.90 799.73 o -1 12 1 10.18 48.13 114.56 o 0 12 1 9262.02 9062.00 204.96 o 1 12 1 0.17 -59.89 109.95 o 2 12 1 2646.47 2957.61 192.03 o 3 12 1 205.22 213.02 162.26 o 4 12 1 872.67 644.91 153.48 o 5 12 1 221.72 192.52 106.14 o 6 12 1 1010.01 1084.37 76.86 o 7 12 1 27.88 -17.32 76.13 o -7 13 1 23.59 -24.40 72.96 o -6 13 1 728.20 756.67 72.71 o -5 13 1 345.73 316.72 95.41 o -4 13 1 35.09 221.31 123.22 o -3 13 1 796.95 1087.05 163.00 o -2 13 1 8882.30 2808.45 4257.56 o -1 13 1 1709.91 1749.68 149.94 o 0 13 1 2404.17 2347.17 281.83 o 1 13 1 1203.17 1348.50 121.62 o 2 13 1 2714.62 259.77 1302.75 o 3 13 1 925.97 1065.58 165.68 o 4 13 1 2473.31 2545.73 157.63 o 5 13 1 1315.20 1235.16 105.66 o 6 13 1 142.42 161.78 71.49 o 7 13 1 9.98 -116.39 79.55 o -7 14 1 1043.14 1102.18 82.47 o -6 14 1 446.76 344.54 70.27 o -5 14 1 553.00 507.54 90.04 o -4 14 1 207.85 173.73 122.25 o -3 14 1 3182.60 3389.99 180.57 o -2 14 1 208.28 8.70 110.78 o -1 14 1 3756.92 3592.88 147.69 o 0 14 1 13.94 37.09 154.46 o 1 14 1 1044.74 812.11 121.11 o 2 14 1 273.49 13.94 183.49 o 3 14 1 3183.14 3111.34 185.45 o 4 14 1 44.27 80.03 124.20 o 5 14 1 51.57 119.81 86.13 o 6 14 1 86.66 1.95 73.20 o 7 14 1 565.09 642.47 82.23 o -7 15 1 110.19 106.63 75.64 o -6 15 1 491.67 440.92 70.52 o -5 15 1 248.74 173.49 82.47 o -4 15 1 16.49 -48.31 111.51 o -3 15 1 1822.85 1783.21 160.80 o -2 15 1 1673.81 162.87 440.29 o -1 15 1 261.75 402.73 112.93 o 0 15 1 79.37 40.70 109.72 o 1 15 1 6124.32 5952.69 189.59 o 2 15 1 4403.55 628.76 1107.63 o 3 15 1 260.36 408.71 142.99 o 4 15 1 273.73 190.57 118.59 o 5 15 1 884.91 970.90 85.40 o 6 15 1 374.76 402.61 72.23 o 7 15 1 57.95 233.03 77.84 o -7 16 1 49.48 68.08 75.64 o -6 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