#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/21/2012129.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_2012129_Fobs loop_ _publ_author_name 'Nie, Yong' 'Hu, Chun-Hua' 'Li, Xue' 'Yong, Wei' 'Dou, Jian-Min' 'Sun, Jie' 'Jin, Ruo-Shui' 'Zheng, Pei-Ju' _publ_section_title ; Three monoalkoxy-substituted nido-platinaboranes: [(PPh~3~)~2~PtB~10~H~11~-8-(OCH~3~)], [(PPh~3~)~2~PtB~10~H~11~-8-{OCH(CH~3~)~2~}] and [(PPh~3~)~2~PtB~10~H~10~-9-{OCH(CH~3~)~2~}] ; _journal_issue 8 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 897 _journal_page_last 899 _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 105.770 _cell_angle_gamma 90.000 _cell_length_a 12.8500 _cell_length_b 25.8240 _cell_length_c 13.3080 _exptl_crystal_F_000 1812.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file gd1151Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' RuPtB1 P21/n(#14) [(PPh3)2PtB10H11(OMe)-8].0.5(CH2Cl2)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 482.53 _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 100819.42 85820.70 827.95 o 4 0 0 2076.66 2105.65 138.92 o 6 0 0 3645.74 3186.89 170.61 o 8 0 0 19046.85 20830.24 468.75 o 10 0 0 19929.93 21689.88 549.24 o 12 0 0 9568.74 11074.13 447.28 o 2 1 0 47393.79 45032.88 479.27 o 3 1 0 9700.32 10364.50 211.66 o 4 1 0 41788.85 44463.92 558.73 o 5 1 0 2342.30 3091.35 154.40 o 6 1 0 7600.11 7620.66 239.85 o 7 1 0 243.15 50.69 144.32 o 8 1 0 8345.88 8384.18 304.56 o 9 1 0 144.97 26.15 182.45 o 10 1 0 682.91 971.97 109.26 o 11 1 0 138.19 -59.01 205.82 o 12 1 0 3752.14 4386.30 327.50 o 13 1 0 1439.39 1869.30 141.25 o 1 2 0 99119.69 92122.61 852.49 o 2 2 0 22270.59 29183.89 348.39 o 3 2 0 23520.06 20126.75 307.05 o 4 2 0 3915.92 3957.43 156.15 o 5 2 0 14.08 14.90 100.35 o 6 2 0 1362.54 1596.88 102.25 o 7 2 0 1776.22 1925.83 116.57 o 8 2 0 15096.10 14446.09 392.50 o 9 2 0 7426.50 7410.02 334.07 o 10 2 0 8534.65 8457.51 375.70 o 11 2 0 6943.66 7647.68 368.11 o 12 2 0 5485.18 6258.38 372.20 o 13 2 0 642.44 586.49 137.31 o 1 3 0 15822.89 19019.36 238.98 o 2 3 0 10728.65 13047.00 211.95 o 3 3 0 12534.84 11983.44 231.82 o 4 3 0 5092.14 5037.93 165.36 o 5 3 0 17277.61 16682.04 331.29 o 6 3 0 15400.14 15130.45 340.35 o 7 3 0 11400.57 12127.76 328.67 o 8 3 0 269.74 260.60 78.44 o 9 3 0 1952.10 1838.92 128.84 o 10 3 0 529.72 689.61 106.78 o 11 3 0 1015.98 1271.57 121.97 o 12 3 0 1061.17 1138.50 124.02 o 13 3 0 7735.32 8916.62 437.93 o 0 4 0 378.40 170.91 24.69 o 1 4 0 39866.68 33376.20 384.03 o 2 4 0 31195.20 27110.38 354.81 o 3 4 0 29372.42 32877.51 437.20 o 4 4 0 484.75 450.93 53.02 o 5 4 0 405.83 503.22 55.80 o 6 4 0 2783.99 3140.14 173.83 o 7 4 0 7078.07 6995.90 268.63 o 8 4 0 3387.10 3474.07 222.62 o 9 4 0 16997.66 16863.61 466.12 o 10 4 0 9.83 -207.28 207.28 o 11 4 0 10421.20 11549.89 435.74 o 12 4 0 461.25 571.59 110.72 o 13 4 0 1333.26 1500.03 136.29 o 1 5 0 1755.25 1304.29 93.34 o 2 5 0 26824.28 28547.01 384.17 o 3 5 0 69747.70 71463.28 790.11 o 4 5 0 3393.94 3332.08 151.77 o 5 5 0 43013.99 42537.50 599.78 o 6 5 0 455.55 610.15 66.03 o 7 5 0 13829.33 14066.01 360.66 o 8 5 0 561.92 863.29 88.96 o 9 5 0 77.99 166.67 89.10 o 10 5 0 234.65 240.14 99.18 o 11 5 0 1117.44 1146.82 119.93 o 12 5 0 634.78 617.16 119.05 o 13 5 0 4010.67 4248.40 243.94 o 0 6 0 49841.94 47296.87 539.74 o 1 6 0 29724.30 28058.25 388.41 o 2 6 0 16549.29 14821.79 266.15 o 3 6 0 21138.77 19340.58 330.42 o 4 6 0 5748.84 6666.65 206.11 o 5 6 0 2624.85 3071.78 173.83 o 6 6 0 26.92 75.52 89.10 o 7 6 0 9609.15 9546.05 305.00 o 8 6 0 5607.48 5899.77 265.42 o 9 6 0 13737.33 13968.87 433.55 o 10 6 0 4945.09 5557.22 308.36 o 11 6 0 5636.18 5694.82 335.53 o 12 6 0 2481.20 2724.27 197.64 o 1 7 0 10049.45 9352.07 222.91 o 2 7 0 1366.36 1402.60 81.07 o 3 7 0 13613.42 12645.00 268.63 o 4 7 0 51342.03 50771.81 662.88 o 5 7 0 23517.96 25262.11 447.42 o 6 7 0 31267.74 29850.28 523.53 o 7 7 0 8170.09 7780.02 280.17 o 8 7 0 4944.51 5085.11 269.51 o 9 7 0 2675.88 3190.68 242.48 o 10 7 0 83.03 64.71 142.71 o 11 7 0 14.77 -208.01 208.01 o 12 7 0 2199.18 2532.19 190.63 o 0 8 0 24021.70 23016.23 357.15 o 1 8 0 16790.14 15853.51 299.30 o 2 8 0 54798.37 53232.71 652.22 o 3 8 0 1594.10 1665.53 93.34 o 4 8 0 11924.58 11039.51 276.66 o 5 8 0 3411.87 3513.51 190.33 o 6 8 0 4630.67 4574.15 224.37 o 7 8 0 1601.27 1848.41 128.84 o 8 8 0 24216.56 24288.97 538.43 o 9 8 0 1383.70 1373.82 109.12 o 10 8 0 12682.30 13979.24 460.57 o 11 8 0 150.07 135.12 139.50 o 12 8 0 2916.89 3076.46 212.39 o 1 9 0 3171.48 3321.42 155.86 o 2 9 0 14163.14 12958.92 282.36 o 3 9 0 37.13 86.62 99.48 o 4 9 0 47845.73 44746.57 637.32 o 5 9 0 1538.91 1688.17 110.72 o 6 9 0 57897.90 54819.37 793.62 o 7 9 0 464.41 465.97 83.41 o 8 9 0 12397.92 12823.80 404.19 o 9 9 0 536.53 705.83 100.35 o 10 9 0 201.00 -167.25 214.73 o 11 9 0 245.95 139.21 147.39 o 12 9 0 1629.61 1681.89 126.21 o 0 10 0 37763.12 35239.52 520.02 o 1 10 0 10950.41 10619.55 263.52 o 2 10 0 23585.98 20957.91 381.98 o 3 10 0 17491.29 15772.73 333.92 o 4 10 0 2383.66 2523.13 165.94 o 5 10 0 8.57 90.13 118.61 o 6 10 0 4748.32 4916.84 236.49 o 7 10 0 4280.66 5009.45 255.63 o 8 10 0 8976.81 8957.52 357.88 o 9 10 0 1283.07 1186.26 115.54 o 10 10 0 12353.53 12084.38 439.10 o 11 10 0 322.90 278.42 102.40 o 12 10 0 3630.35 3838.23 233.28 o 1 11 0 61.81 148.85 51.71 o 2 11 0 27857.15 25511.89 447.72 o 3 11 0 13845.52 13038.67 314.93 o 4 11 0 11224.96 10039.34 289.08 o 5 11 0 25948.78 24769.69 482.63 o 6 11 0 9543.93 8824.74 305.29 o 7 11 0 8796.96 9153.99 342.98 o 8 11 0 11607.85 11537.33 386.36 o 9 11 0 3336.75 3295.86 195.88 o 10 11 0 288.73 321.36 105.17 o 11 11 0 609.68 432.38 111.75 o 12 11 0 922.84 903.76 126.21 o 0 12 0 7031.36 5841.34 221.59 o 1 12 0 19658.78 19430.41 384.47 o 2 12 0 83.02 -102.11 118.32 o 3 12 0 3289.10 3615.47 189.17 o 4 12 0 1938.47 2333.09 121.83 o 5 12 0 1160.31 1059.18 80.49 o 6 12 0 22.10 73.77 69.97 o 7 12 0 6882.78 6977.20 314.20 o 8 12 0 1509.99 1357.90 114.08 o 9 12 0 8604.26 8245.27 367.96 o 10 12 0 1485.86 1489.07 119.63 o 11 12 0 6319.10 5995.15 388.85 o 12 12 0 1220.27 1105.34 130.44 o 1 13 0 4644.14 4579.99 209.91 o 2 13 0 28.62 3.94 122.85 o 3 13 0 36888.32 33493.36 568.23 o 4 13 0 31.45 83.99 130.44 o 5 13 0 23925.02 23355.85 493.44 o 6 13 0 1125.27 1053.63 89.98 o 7 13 0 11316.89 10985.61 374.09 o 8 13 0 8.96 131.17 176.75 o 9 13 0 2792.25 2949.81 185.22 o 10 13 0 1.05 -11.25 196.47 o 11 13 0 355.02 280.02 113.94 o 0 14 0 525.27 440.12 64.27 o 1 14 0 37233.41 35557.38 587.95 o 2 14 0 4094.46 3608.31 212.24 o 3 14 0 4093.86 4232.77 223.20 o 4 14 0 268.24 94.80 97.14 o 5 14 0 876.39 832.47 83.26 o 6 14 0 2017.65 2173.43 147.53 o 7 14 0 2245.78 2168.61 161.41 o 8 14 0 1302.59 1141.42 114.81 o 9 14 0 9141.42 9740.92 409.88 o 10 14 0 1552.88 1851.04 141.98 o 11 14 0 8629.19 9461.77 443.77 o 1 15 0 691.40 655.29 73.18 o 2 15 0 17782.46 15232.55 410.61 o 3 15 0 11372.53 10995.54 345.17 o 4 15 0 7359.06 6879.48 274.33 o 5 15 0 9634.36 9215.34 334.65 o 6 15 0 8976.14 8417.34 355.10 o 7 15 0 5518.12 5553.72 299.30 o 8 15 0 3012.78 3159.13 198.81 o 9 15 0 654.37 730.37 105.61 o 10 15 0 210.77 141.98 203.04 o 11 15 0 631.89 768.64 115.54 o 0 16 0 31624.49 30032.43 572.75 o 1 16 0 14629.71 14664.03 383.59 o 2 16 0 16871.44 15612.49 410.32 o 3 16 0 5417.94 4891.57 257.38 o 4 16 0 37.92 -167.69 167.69 o 5 16 0 9.87 48.79 148.70 o 6 16 0 883.77 720.87 103.13 o 7 16 0 1618.63 1907.43 129.42 o 8 16 0 7810.64 7739.71 372.63 o 9 16 0 3224.82 2991.44 208.74 o 10 16 0 7272.74 7937.35 388.12 o 1 17 0 16.86 41.92 148.70 o 2 17 0 23152.50 21389.70 523.53 o 3 17 0 455.01 480.29 84.87 o 4 17 0 23485.60 22281.33 520.75 o 5 17 0 355.05 478.24 89.25 o 6 17 0 23187.38 20834.04 565.30 o 7 17 0 425.92 211.37 219.40 o 8 17 0 2924.15 3128.17 201.58 o 9 17 0 50.91 44.11 98.89 o 10 17 0 154.32 157.76 106.78 o 0 18 0 41587.64 40955.38 730.22 o 1 18 0 898.10 1034.35 91.15 o 2 18 0 24674.44 23932.84 549.53 o 3 18 0 3381.64 3090.33 175.43 o 4 18 0 3381.98 3061.26 171.93 o 5 18 0 206.92 137.89 173.39 o 6 18 0 1738.43 1731.85 124.31 o 7 18 0 608.82 632.50 98.60 o 8 18 0 9023.86 8188.30 414.85 o 9 18 0 20.75 196.91 205.23 o 10 18 0 5727.41 6108.36 377.75 o 1 19 0 2206.94 2060.95 127.08 o 2 19 0 1768.25 1934.74 130.30 o 3 19 0 11061.39 10797.61 385.34 o 4 19 0 5751.03 5088.18 302.96 o 5 19 0 6699.60 6843.69 331.44 o 6 19 0 8509.64 8214.59 390.89 o 7 19 0 3528.14 3521.98 199.97 o 8 19 0 738.82 841.82 110.43 o 9 19 0 1283.46 1304.73 127.08 o 10 19 0 231.41 170.47 226.27 o 0 20 0 7240.44 7257.96 328.23 o 1 20 0 13729.73 13586.30 437.34 o 2 20 0 2744.83 2492.60 179.23 o 3 20 0 5008.97 4498.04 293.61 o 4 20 0 2562.70 2416.06 180.11 o 5 20 0 194.95 28.19 111.45 o 6 20 0 426.05 546.61 94.36 o 7 20 0 2645.03 2424.38 155.57 o 8 20 0 4087.18 4815.02 329.25 o 9 20 0 3901.61 4424.71 237.08 o 10 20 0 1670.75 1339.64 137.75 o 1 21 0 399.98 570.71 97.87 o 2 21 0 323.27 463.20 95.53 o 3 21 0 4416.38 4369.65 285.87 o 4 21 0 1500.05 1498.71 108.09 o 5 21 0 16701.16 16761.50 515.49 o 6 21 0 157.91 118.76 198.22 o 7 21 0 3607.20 3563.03 217.80 o 8 21 0 27.98 131.61 200.85 o 9 21 0 49.76 372.78 104.88 o 10 21 0 176.15 94.36 156.74 o 0 22 0 8.94 140.96 175.00 o 1 22 0 12315.15 12582.05 455.02 o 2 22 0 512.48 487.59 100.64 o 3 22 0 6487.56 6275.91 339.77 o 4 22 0 506.32 540.18 97.87 o 5 22 0 114.35 106.63 196.76 o 6 22 0 3.22 -120.22 200.71 o 7 22 0 4275.89 4115.92 231.38 o 8 22 0 107.03 -40.61 216.19 o 9 22 0 5035.17 4986.08 268.78 o 10 22 0 119.45 187.85 117.74 o 1 23 0 190.58 119.34 203.92 o 2 23 0 134.42 170.32 99.62 o 3 23 0 9797.37 10038.91 418.79 o 4 23 0 3477.81 3359.55 209.18 o 5 23 0 11460.11 11845.69 447.28 o 6 23 0 2797.82 2892.55 196.18 o 7 23 0 2708.61 2538.47 175.29 o 8 23 0 105.35 -73.91 224.37 o 9 23 0 161.12 -82.39 236.20 o 0 24 0 8679.65 8766.61 401.70 o 1 24 0 7149.72 8159.09 378.48 o 2 24 0 8203.39 8730.96 406.38 o 3 24 0 3271.72 3277.89 209.47 o 4 24 0 2119.82 2189.94 149.87 o 5 24 0 7.96 185.81 192.38 o 6 24 0 206.39 -67.49 239.27 o 7 24 0 1585.88 1624.05 129.71 o 8 24 0 3773.75 3878.25 242.48 o 9 24 0 1296.07 1142.88 141.98 o 1 25 0 93.52 100.21 141.40 o 2 25 0 2959.56 3188.64 210.93 o 3 25 0 1549.70 1683.06 121.97 o 4 25 0 7151.98 6671.18 389.58 o 5 25 0 541.50 481.90 114.38 o 6 25 0 5825.84 5142.96 378.62 o 7 25 0 820.61 896.16 121.53 o 8 25 0 1087.62 1164.50 134.39 o 0 26 0 16339.59 17275.97 579.77 o 1 26 0 34.93 -178.79 220.72 o 2 26 0 9104.23 9331.47 445.67 o 3 26 0 441.08 434.71 106.93 o 4 26 0 800.46 910.62 117.15 o 5 26 0 116.30 -194.86 230.80 o 6 26 0 383.53 498.26 110.29 o 7 26 0 11.88 96.70 146.07 o 1 27 0 14.52 -99.33 204.94 o 2 27 0 4803.01 5456.29 381.98 o 3 27 0 316.73 474.01 104.15 o 4 27 0 5049.50 5000.97 376.43 o 5 27 0 279.06 127.23 205.82 o 6 27 0 3690.96 3914.63 244.97 o 0 28 0 6424.31 6954.56 407.84 o 1 28 0 4631.00 5436.27 376.87 o 2 28 0 1809.89 2173.57 146.51 o 3 28 0 2236.73 2150.93 163.31 o 4 28 0 74.22 -118.61 214.58 o 5 28 0 31.07 127.38 216.04 o 6 28 0 565.55 640.24 121.97 o 1 29 0 524.53 562.82 124.02 o 2 29 0 1120.80 1210.66 131.76 o 3 29 0 3612.86 3594.87 247.16 o 4 29 0 933.64 1107.68 124.45 o 0 30 0 378.39 514.18 131.32 o 1 30 0 5681.45 6930.02 414.12 o 2 30 0 38.02 -51.86 163.89 o 3 30 0 1588.77 1637.48 149.43 o -13 0 1 89.82 -262.49 262.49 o -11 0 1 7666.75 8070.42 384.03 o -9 0 1 18903.91 19384.55 474.01 o -7 0 1 40698.70 43699.52 662.44 o -5 0 1 6357.76 5827.31 196.18 o -3 0 1 66862.34 78285.79 808.37 o 1 0 1 232830.59 240801.25 2633.56 o 3 0 1 123522.48 124397.13 1223.80 o 5 0 1 51247.45 52383.16 683.04 o 7 0 1 964.89 1336.72 91.30 o 9 0 1 9432.07 9717.98 368.69 o 11 0 1 10794.73 11902.07 452.24 o 13 0 1 9350.73 11381.91 482.19 o -13 1 1 12408.44 14279.13 543.83 o -12 1 1 3175.17 3569.89 223.05 o -11 1 1 10761.33 12361.91 426.97 o -10 1 1 3475.17 3800.54 197.64 o -9 1 1 8523.51 9749.39 354.08 o -8 1 1 20.33 19.72 141.84 o -7 1 1 236.36 305.59 66.61 o -6 1 1 1908.31 1704.68 106.05 o -5 1 1 21020.00 21296.21 374.24 o -4 1 1 3208.91 3014.37 139.94 o -3 1 1 60421.23 65248.00 696.33 o -2 1 1 754.97 2536.71 86.91 o 1 1 1 5356.45 4473.94 95.53 o 2 1 1 452.58 499.72 38.56 o 3 1 1 2899.45 2943.24 138.62 o 4 1 1 2667.62 2212.14 138.33 o 5 1 1 23180.96 23634.41 405.35 o 6 1 1 116.51 212.39 60.62 o 7 1 1 15815.30 16052.61 384.17 o 8 1 1 1972.25 1963.23 145.64 o 9 1 1 7443.76 6932.94 319.61 o 10 1 1 962.81 1107.38 109.70 o 11 1 1 2226.43 2089.73 157.76 o 12 1 1 0.95 18.84 224.22 o 13 1 1 765.21 973.14 135.41 o -13 2 1 14.61 32.72 230.36 o -12 2 1 45.25 227.29 109.41 o -11 2 1 1762.14 1819.20 126.50 o -10 2 1 7873.13 7971.53 374.53 o -9 2 1 9081.31 9791.75 347.07 o -8 2 1 10130.70 11451.00 337.14 o -7 2 1 23158.07 22890.46 451.81 o -6 2 1 5589.06 5456.14 222.76 o -5 2 1 7192.44 7608.39 216.33 o -4 2 1 3249.76 2840.55 139.94 o -3 2 1 15879.15 20062.62 303.83 o -2 2 1 242.71 187.41 29.65 o -1 2 1 18560.01 27848.63 309.68 o 1 2 1 76818.05 62526.21 619.64 o 2 2 1 54734.99 52782.22 571.44 o 3 2 1 28959.12 28028.16 390.75 o 4 2 1 37001.82 37517.68 508.92 o 5 2 1 15115.04 15707.44 325.01 o 6 2 1 1229.43 1370.90 87.21 o 7 2 1 9.51 94.07 134.68 o 8 2 1 1048.24 1152.08 94.36 o 9 2 1 7396.45 7500.88 326.77 o 10 2 1 3192.18 3162.93 191.65 o 11 2 1 5972.32 6128.66 349.85 o 12 2 1 4209.92 4980.38 341.67 o -13 3 1 2224.24 2741.65 205.53 o -12 3 1 9244.97 10238.30 442.46 o -11 3 1 128.84 146.80 190.63 o -10 3 1 6577.40 6749.62 350.87 o -9 3 1 751.36 704.80 96.41 o 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