#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2013101.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_2013101_Fobs loop_ _publ_author_name 'Morel, Pierre' 'Schaffer, Paul' 'Britten, James F.' 'Valliant, John F.' _publ_section_title ; Solvent--metal interactions in bis[1,2-dicarba-closo-dodecaboran(12)-1-yl]mercury(II) dichloromethane solvate and bis[1,12-dicarba-closo-dodecaboran(12)-1-yl]mercury(II) tetrahydrofuran solvate ; _journal_issue 12 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m601 _journal_page_last m604 _journal_volume 58 _journal_year 2002 _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 90.055 _cell_angle_gamma 90.000 _cell_length_a 12.1855 _cell_length_b 19.5478 _cell_length_c 19.7003 _exptl_crystal_F_000 2128.00 _reflns_d_resolution_high 0.7693 _[local]_cod_data_source_file tr1042IIsup3.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' pcarbhg1 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 556.63 _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 2 0 0 102440.09 98046.98 4210.05 o 4 0 0 225664.02 214446.45 10083.90 o 6 0 0 110719.91 102555.87 4350.15 o 8 0 0 34557.89 33567.49 1079.47 o 10 0 0 5712.85 5587.27 295.23 o 12 0 0 135.19 -32.55 245.46 o 14 0 0 250.02 -77.32 420.93 o 1 1 0 427.83 422.31 21.64 o 2 1 0 695.51 608.70 33.66 o 3 1 0 2351.23 1587.22 90.04 o 4 1 0 37685.35 33417.05 1425.62 o 5 1 0 2901.11 2639.73 119.97 o 6 1 0 75081.17 73945.77 1867.02 o 7 1 0 979.44 807.56 91.32 o 8 1 0 64751.61 61933.07 1574.21 o 9 1 0 1807.58 1528.55 162.95 o 10 1 0 30288.74 29207.42 683.39 o 11 1 0 204.40 134.61 147.99 o 12 1 0 23510.15 23424.05 582.76 o 13 1 0 301.40 472.03 239.02 o 14 1 0 8494.85 8927.32 491.15 o 15 1 0 1194.38 1344.74 428.29 o 0 2 0 17022.51 17103.70 573.15 o 1 2 0 3068.63 2573.49 118.64 o 2 2 0 2286.87 2266.84 150.45 o 3 2 0 1627.94 1628.92 84.14 o 4 2 0 6196.89 6233.39 159.41 o 5 2 0 5184.89 4145.21 148.91 o 6 2 0 4438.03 4155.83 259.87 o 7 2 0 22288.40 20666.98 548.82 o 8 2 0 914.84 1002.16 136.33 o 9 2 0 32791.98 31045.32 813.78 o 10 2 0 733.91 585.63 185.93 o 11 2 0 20084.70 18670.11 476.33 o 12 2 0 353.95 396.61 292.07 o 13 2 0 22659.04 21605.33 1006.07 o 14 2 0 95.41 970.59 307.87 o 15 2 0 13350.78 15043.96 737.03 o 1 3 0 4743.67 5054.89 83.09 o 2 3 0 19884.24 18039.26 688.92 o 3 3 0 9131.24 8597.86 324.08 o 4 3 0 21540.37 19311.55 515.50 o 5 3 0 14603.25 14122.65 307.30 o 6 3 0 1307.44 991.46 72.02 o 7 3 0 14313.01 13739.03 635.31 o 8 3 0 5315.87 4910.77 209.16 o 9 3 0 9573.05 9004.10 307.61 o 10 3 0 2909.10 2809.54 175.37 o 11 3 0 1847.75 2143.81 286.66 o 12 3 0 2069.76 1603.24 239.06 o 13 3 0 612.53 -119.52 264.91 o 14 3 0 1943.90 2644.46 357.51 o 15 3 0 493.36 887.44 494.31 o 0 4 0 43420.19 40936.32 1345.17 o 1 4 0 7019.85 6155.26 107.22 o 2 4 0 106129.64 102627.41 2643.90 o 3 4 0 1861.85 1693.76 95.80 o 4 4 0 95255.02 88867.98 3761.83 o 5 4 0 31.37 -9.61 49.50 o 6 4 0 54743.44 53849.14 1246.63 o 7 4 0 7445.56 6539.28 229.29 o 8 4 0 25363.62 26578.36 959.21 o 9 4 0 1839.20 1742.07 194.74 o 10 4 0 5023.10 4993.55 300.02 o 11 4 0 10863.62 11225.45 539.03 o 12 4 0 664.88 692.95 237.55 o 13 4 0 7804.27 8626.10 428.12 o 14 4 0 0.13 58.88 331.96 o 15 4 0 7788.40 8508.34 509.92 o 1 5 0 202.04 104.97 233.24 o 2 5 0 5663.35 5735.14 106.38 o 3 5 0 1478.48 1630.06 201.56 o 4 5 0 37451.89 37493.90 1307.22 o 5 5 0 695.58 675.93 61.47 o 6 5 0 41011.48 37257.60 937.30 o 7 5 0 1708.07 1316.13 92.77 o 8 5 0 71500.59 71113.56 1949.29 o 9 5 0 2279.11 1821.47 232.22 o 10 5 0 38428.72 41428.01 1492.78 o 11 5 0 40.25 -39.46 248.76 o 12 5 0 25154.31 26447.63 1033.55 o 13 5 0 8.90 -187.41 331.03 o 14 5 0 12862.38 12625.06 751.38 o 15 5 0 22.58 404.42 390.57 o 0 6 0 282614.06 304866.72 9979.60 o 1 6 0 6553.10 6919.40 122.11 o 2 6 0 159990.13 171173.92 3383.60 o 3 6 0 6079.54 5370.05 220.98 o 4 6 0 128121.63 136691.23 6385.11 o 5 6 0 7063.63 5766.05 169.04 o 6 6 0 53772.07 52517.03 1288.90 o 7 6 0 5571.78 4959.60 178.26 o 8 6 0 8005.83 8143.53 298.86 o 9 6 0 8367.08 7671.81 680.48 o 10 6 0 2804.38 3250.40 277.72 o 11 6 0 6199.18 6567.14 476.58 o 12 6 0 365.28 -58.70 337.01 o 13 6 0 5538.79 5662.44 785.43 o 14 6 0 1636.37 1249.26 483.69 o 15 6 0 2738.73 3083.60 439.17 o 1 7 0 527.11 594.84 30.84 o 2 7 0 5646.75 5845.94 163.68 o 3 7 0 3040.74 2982.86 206.18 o 4 7 0 31943.55 32734.12 1014.29 o 5 7 0 3861.78 3979.28 135.60 o 6 7 0 26369.66 24523.30 719.53 o 7 7 0 2276.49 2112.08 121.11 o 8 7 0 15388.04 15416.84 479.76 o 9 7 0 48.20 48.89 323.92 o 10 7 0 9245.08 8691.85 545.22 o 11 7 0 1.99 -256.84 338.44 o 12 7 0 3757.17 4332.12 719.86 o 13 7 0 142.73 88.85 410.02 o 14 7 0 1720.07 1817.51 365.18 o 15 7 0 1679.09 1696.74 421.98 o 0 8 0 280.38 28.10 66.88 o 1 8 0 8.79 -18.07 39.63 o 2 8 0 12845.33 13762.84 258.43 o 3 8 0 1033.62 1037.16 89.11 o 4 8 0 10845.80 11251.53 350.98 o 5 8 0 2893.29 3023.88 118.41 o 6 8 0 13902.50 12973.22 530.95 o 7 8 0 14949.53 14562.45 444.14 o 8 8 0 2026.16 2250.94 136.93 o 9 8 0 15050.61 17188.47 1193.43 o 10 8 0 4510.84 6529.82 706.17 o 11 8 0 18622.16 18082.97 1116.28 o 12 8 0 4304.23 6427.60 870.44 o 13 8 0 21275.97 23006.38 1143.15 o 14 8 0 1544.45 2031.68 373.46 o 1 9 0 1314.10 1763.89 50.27 o 2 9 0 8302.37 9408.98 194.42 o 3 9 0 7029.11 7413.64 404.42 o 4 9 0 21858.53 23547.70 683.55 o 5 9 0 9851.60 9557.12 262.41 o 6 9 0 13210.38 13084.07 494.79 o 7 9 0 13296.04 12973.24 866.00 o 8 9 0 18120.08 19083.94 629.06 o 9 9 0 6140.72 5942.32 677.24 o 10 9 0 19613.82 19219.12 1337.59 o 11 9 0 4888.58 4711.26 410.10 o 12 9 0 11928.29 12821.54 757.45 o 13 9 0 58.66 596.00 421.16 o 14 9 0 6736.29 8016.17 696.28 o 0 10 0 95006.39 101551.61 3343.96 o 1 10 0 23281.87 22700.06 379.73 o 2 10 0 166780.58 178340.13 3334.91 o 3 10 0 22257.69 20470.97 708.56 o 4 10 0 105225.52 111544.49 3386.73 o 5 10 0 6685.65 5683.89 197.72 o 6 10 0 57815.34 55845.00 1464.47 o 7 10 0 6150.34 6328.15 404.78 o 8 10 0 11277.78 11080.04 409.99 o 9 10 0 17.16 -177.97 196.27 o 10 10 0 4966.15 5079.36 600.72 o 11 10 0 161.44 -95.66 333.42 o 12 10 0 1020.89 1143.63 392.94 o 13 10 0 625.35 417.97 435.17 o 14 10 0 99.86 -208.25 498.93 o 1 11 0 719.48 782.83 49.71 o 2 11 0 6613.61 7003.61 200.08 o 3 11 0 168.42 159.01 106.51 o 4 11 0 37772.65 41005.36 1610.17 o 5 11 0 1875.51 1695.25 103.34 o 6 11 0 24364.38 23506.64 637.85 o 7 11 0 888.34 909.37 202.47 o 8 11 0 32865.10 33927.60 1074.07 o 9 11 0 695.62 618.34 239.84 o 10 11 0 26134.78 28398.87 1878.66 o 11 11 0 582.48 1017.64 539.38 o 12 11 0 19172.20 19748.58 1013.43 o 13 11 0 2665.40 3026.47 492.70 o 14 11 0 5580.34 5607.60 610.91 o 0 12 0 14521.55 14377.40 509.67 o 1 12 0 4526.88 4363.38 110.32 o 2 12 0 21301.81 23121.13 550.27 o 3 12 0 7136.14 6835.27 281.90 o 4 12 0 16174.58 17384.01 938.50 o 5 12 0 7753.22 7778.37 252.73 o 6 12 0 2101.85 1917.80 206.31 o 7 12 0 6651.98 6612.25 422.00 o 8 12 0 1.06 -103.60 229.86 o 9 12 0 7444.94 7925.92 652.82 o 10 12 0 1152.76 1518.90 557.74 o 11 12 0 11872.57 13728.19 1142.36 o 12 12 0 4541.33 5059.20 494.86 o 13 12 0 7708.08 9074.66 705.06 o 1 13 0 196.27 380.46 66.97 o 2 13 0 1167.07 1437.35 92.11 o 3 13 0 2400.18 2727.65 164.02 o 4 13 0 2236.85 2497.03 156.86 o 5 13 0 8409.93 8527.92 314.51 o 6 13 0 193.41 205.50 279.62 o 7 13 0 2993.11 3180.04 273.00 o 8 13 0 808.74 690.99 246.87 o 9 13 0 2766.43 2959.35 223.14 o 11 13 0 444.80 510.34 644.81 o 12 13 0 925.98 1163.89 444.21 o 13 13 0 42.58 566.83 508.90 o 0 14 0 81815.20 86846.99 1796.08 o 1 14 0 10442.39 9943.40 223.78 o 2 14 0 20250.50 21705.71 521.41 o 3 14 0 8520.99 8172.06 412.13 o 4 14 0 37469.65 38259.17 872.30 o 5 14 0 185.40 -53.48 325.45 o 6 14 0 18370.68 17241.60 808.49 o 7 14 0 16.91 -213.56 213.56 o 8 14 0 17350.30 17663.60 860.89 o 9 14 0 2362.15 2698.12 285.44 o 11 14 0 4088.63 4987.07 820.73 o 12 14 0 3832.47 4707.35 558.60 o 13 14 0 5166.00 5893.21 609.94 o 1 15 0 1557.60 2129.32 117.33 o 2 15 0 3358.66 3848.52 144.32 o 3 15 0 1791.71 1817.80 198.27 o 4 15 0 7032.63 7045.57 326.46 o 5 15 0 9679.95 10025.77 801.33 o 6 15 0 18997.34 18426.23 1274.84 o 7 15 0 7604.28 7598.42 483.39 o 8 15 0 17705.11 17063.08 846.32 o 9 15 0 3867.45 4257.55 250.57 o 10 15 0 13766.75 15003.80 1127.20 o 12 15 0 14396.46 15180.08 1314.51 o 0 16 0 71997.31 73764.31 1688.85 o 1 16 0 18131.22 19062.93 477.61 o 2 16 0 30582.31 32590.30 767.12 o 3 16 0 12610.17 12468.22 533.83 o 4 16 0 29486.80 29572.28 949.92 o 5 16 0 14178.97 14314.15 1037.19 o 6 16 0 13169.22 11913.94 948.34 o 7 16 0 6943.54 7000.23 704.76 o 8 16 0 1495.20 1275.46 292.24 o 9 16 0 2256.28 2508.84 233.12 o 10 16 0 274.83 53.48 467.56 o 12 16 0 525.79 738.22 512.16 o 1 17 0 156.66 313.88 120.18 o 2 17 0 1356.18 1845.66 136.32 o 3 17 0 316.04 196.79 203.30 o 4 17 0 7074.44 7565.33 661.99 o 5 17 0 4.68 -360.59 389.62 o 6 17 0 9232.07 9603.94 860.85 o 7 17 0 154.43 -65.70 487.42 o 8 17 0 9817.44 10178.47 626.51 o 9 17 0 201.25 269.17 230.38 o 10 17 0 6515.50 7805.83 1066.20 o 0 18 0 135.05 134.36 126.64 o 1 18 0 208.24 206.54 91.32 o 2 18 0 578.81 508.42 136.35 o 3 18 0 51.04 -4.56 275.79 o 4 18 0 706.67 864.73 287.27 o 5 18 0 491.14 322.41 403.39 o 6 18 0 1114.06 1193.41 479.81 o 7 18 0 2145.34 2448.13 573.06 o 8 18 0 7397.01 7944.84 923.36 o 9 18 0 2020.35 2242.19 260.68 o 10 18 0 4644.07 5324.30 524.66 o 1 19 0 220.07 118.52 109.93 o 2 19 0 20.87 -150.06 171.82 o 3 19 0 2573.44 2624.87 270.23 o 4 19 0 112.13 141.15 250.41 o 6 19 0 1706.91 1078.85 492.05 o 7 19 0 3521.08 3431.06 625.08 o 8 19 0 2388.92 2034.01 657.12 o 9 19 0 3435.35 3266.36 351.33 o 10 19 0 895.77 583.70 782.35 o 0 20 0 26662.13 27421.87 1377.86 o 1 20 0 17913.33 18570.91 414.15 o 2 20 0 20412.92 18763.07 820.25 o 3 20 0 14570.85 13119.49 621.02 o 4 20 0 19705.26 18265.08 770.54 o 6 20 0 7797.54 6835.16 717.00 o 7 20 0 2238.34 1473.15 588.34 o 8 20 0 10066.00 9143.22 1038.17 o 9 20 0 191.09 -191.23 348.05 o 1 21 0 899.08 1091.82 196.70 o 2 21 0 2383.81 2703.36 282.71 o 3 21 0 1094.79 1181.77 288.40 o 4 21 0 3468.83 3403.38 335.33 o 6 21 0 8595.45 8274.05 923.42 o 7 21 0 5464.45 4933.97 744.38 o 8 21 0 10565.10 9712.14 1102.40 o 0 22 0 6923.75 7042.60 460.11 o 1 22 0 6101.37 6350.59 286.96 o 2 22 0 3158.27 2928.68 237.25 o 3 22 0 2725.00 2656.12 330.41 o 7 22 0 4597.35 4507.22 761.14 o 1 23 0 99.76 48.41 230.12 o 2 23 0 430.55 243.19 230.90 o 3 23 0 54.70 -237.49 240.28 o 0 24 0 2454.18 2069.37 378.57 o 1 24 0 4203.34 4091.42 291.28 o 2 24 0 4752.48 4275.20 295.62 o 3 24 0 1219.59 1282.98 274.24 o 1 25 0 136.50 19.83 277.78 o 2 25 0 370.51 281.79 284.04 o -15 0 1 1912.57 2107.27 512.24 o -13 0 1 617.87 -6.98 281.27 o -11 0 1 1016.09 993.58 218.18 o -9 0 1 9858.47 9692.54 521.69 o -7 0 1 47954.13 46658.75 1999.87 o -3 0 1 161406.95 150397.44 6354.56 o -1 0 1 309834.28 321806.44 13621.57 o 1 0 1 308498.59 290865.31 12316.47 o 3 0 1 158503.22 161003.47 5875.11 o 7 0 1 45293.89 46228.30 1465.97 o 9 0 1 9585.59 9306.86 387.72 o 11 0 1 998.76 816.56 280.99 o 13 0 1 579.54 -85.00 569.27 o 15 0 1 1751.96 3262.51 855.74 o -15 1 1 6775.66 5989.77 482.35 o -14 1 1 306.45 578.09 296.65 o -13 1 1 15398.27 12681.18 482.34 o -12 1 1 327.66 729.57 177.35 o -11 1 1 23930.09 20814.31 610.81 o -10 1 1 859.16 894.23 162.98 o -9 1 1 45507.00 43984.88 1121.77 o -8 1 1 8429.07 8588.57 325.98 o -7 1 1 53712.45 51095.12 1546.49 o -6 1 1 9654.27 9703.11 380.36 o -5 1 1 33868.91 31193.38 1340.76 o -4 1 1 15293.49 14957.83 534.31 o -3 1 1 21145.38 18226.92 473.21 o -2 1 1 24556.50 21903.25 526.93 o -1 1 1 4172.02 3305.98 135.05 o 0 1 1 36016.01 34074.06 929.51 o 1 1 1 3910.65 3656.98 175.79 o 2 1 1 24497.04 20539.23 719.66 o 3 1 1 19969.92 16863.43 477.65 o 4 1 1 16389.11 15398.12 442.88 o 5 1 1 32094.50 31863.75 1937.80 o 6 1 1 10611.37 10974.58 426.11 o 7 1 1 50705.68 50888.96 1426.44 o 8 1 1 9285.61 8748.07 295.18 o 9 1 1 42306.66 42911.12 1044.96 o 10 1 1 913.39 763.83 133.87 o 11 1 1 22099.57 22457.05 556.26 o 12 1 1 352.25 550.41 319.23 o 13 1 1 14095.89 15270.35 585.60 o 14 1 1 301.97 296.55 509.23 o 15 1 1 6138.30 8210.13 722.78 o -15 2 1 643.10 1296.91 491.19 o -14 2 1 14549.76 15791.38 722.44 o -13 2 1 230.67 226.97 275.85 o -12 2 1 25467.65 26319.48 696.73 o -11 2 1 84.01 -53.97 260.07 o -10 2 1 21889.04 22244.17 610.77 o -9 2 1 1530.03 1579.95 197.85 o -8 2 1 38584.76 38866.03 1104.39 o -7 2 1 4008.58 4216.38 186.45 o -6 2 1 21563.77 22691.63 863.18 o -5 2 1 6563.96 5296.34 159.69 o -4 2 1 12655.74 11666.72 515.67 o -3 2 1 20651.78 18522.23 483.67 o -2 2 1 4271.22 3878.62 94.84 o -1 2 1 50505.02 49090.20 1702.93 o 0 2 1 140.10 -62.65 62.65 o 1 2 1 49672.96 52386.36 1584.95 o 2 2 1 4532.75 3932.14 103.22 o 3 2 1 20256.94 17947.40 451.91 o 4 2 1 13719.09 11774.23 289.61 o 5 2 1 6457.61 5867.36 209.68 o 6 2 1 23680.89 21623.11 946.51 o 7 2 1 3870.05 3720.10 236.41 o 8 2 1 42496.76 38436.97 1089.16 o 9 2 1 1386.38 1276.65 258.47 o 10 2 1 23975.27 20864.08 603.06 o 11 2 1 92.60 -242.76 242.76 o 12 2 1 27878.29 23392.76 827.08 o 13 2 1 235.52 584.49 266.36 o 14 2 1 15832.86 14234.48 665.51 o 15 2 1 622.70 2620.39 610.22 o -15 3 1 1050.95 1503.57 474.30 o -14 3 1 839.22 651.05 337.84 o -13 3 1 1759.78 1545.17 375.90 o -12 3 1 251.56 -183.74 296.31 o -11 3 1 2281.59 2080.77 218.66 o -10 3 1 3181.70 3571.27 190.57 o -9 3 1 5998.17 5575.87 355.88 o -8 3 1 22464.43 21484.14 690.00 o -7 3 1 2796.44 2565.92 95.69 o -6 3 1 23800.08 21753.11 600.88 o -5 3 1 1491.26 1387.18 120.74 o -4 3 1 64111.94 61642.18 1554.46 o -3 3 1 4284.65 3648.39 126.03 o -2 3 1 71335.70 69122.05 1793.76 o -1 3 1 101581.70 108054.04 1841.40 o 0 3 1 92969.17 92864.68 5572.74 o 1 3 1 96379.95 101547.13 5917.27 o 2 3 1 74378.23 65637.90 2272.08 o 3 3 1 3943.44 3567.84 114.13 o 4 3 1 68558.16 60551.67 1651.92 o 5 3 1 1387.53 1373.99 78.31 o 6 3 1 26186.62 24459.18 921.29 o 7 3 1 2538.78 2546.88 158.90 o 8 3 1 24702.07 23846.61 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