#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2012131.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_2012131_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 105.940 _cell_angle_gamma 90.000 _cell_length_a 13.4350 _cell_length_b 17.8640 _cell_length_c 19.3830 _exptl_crystal_F_000 1960.00 _reflns_d_resolution_high 0.8408 _[local]_cod_data_source_file gd1151IIIsup4.hkl _[local]_cod_data_source_block III #BEGIN Tags that were not found in dictionaries: _shelx_title ' PRA5 in P21/n(#14) [(PPh3)2PtB10H11(OPr-i)-9].CH2Cl2' _shelx_refln_list_code 4 _shelx_f_calc_maximum 488.57 _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 34694.65 33054.44 206.20 o 4 0 0 29485.85 27876.46 285.62 o 6 0 0 2969.85 2930.39 170.16 o 8 0 0 31754.58 30216.63 440.35 o 10 0 0 23903.46 22301.08 459.55 o 12 0 0 21433.25 19281.46 505.41 o 14 0 0 5368.40 4979.22 349.49 o 2 1 0 9756.28 10199.39 126.24 o 3 1 0 695.79 586.55 55.89 o 4 1 0 80280.12 78134.08 458.47 o 5 1 0 2050.77 2168.71 141.24 o 6 1 0 51199.33 47863.28 453.62 o 7 1 0 3609.59 3224.31 186.24 o 8 1 0 20331.84 19940.74 372.37 o 9 1 0 20.24 -13.16 195.30 o 10 1 0 98.88 62.37 227.67 o 11 1 0 1229.63 1036.72 125.60 o 12 1 0 7166.70 6679.32 334.28 o 13 1 0 1136.40 1108.36 130.99 o 14 1 0 9342.53 8651.54 408.95 o 15 1 0 578.73 518.47 139.52 o 0 2 0 77193.35 75479.91 260.58 o 1 2 0 46348.04 49081.05 232.85 o 2 2 0 12667.90 12993.93 154.08 o 3 2 0 2907.97 2733.36 140.70 o 4 2 0 41.30 99.05 55.57 o 5 2 0 630.72 772.68 60.42 o 6 2 0 5797.13 5526.18 194.22 o 7 2 0 3420.04 3214.82 198.00 o 8 2 0 22343.38 22492.07 385.96 o 9 2 0 5790.95 5664.72 275.90 o 10 2 0 9211.21 8655.00 341.72 o 11 2 0 6752.40 5704.21 339.57 o 12 2 0 5943.86 5215.42 335.79 o 13 2 0 4932.21 5255.77 324.68 o 14 2 0 510.15 530.55 134.34 o 15 2 0 202.10 -138.55 284.54 o 1 3 0 27093.98 29352.55 216.23 o 2 3 0 2104.22 2203.78 120.31 o 3 3 0 41519.47 40918.20 331.58 o 4 3 0 3553.27 3408.82 150.85 o 5 3 0 48379.43 47159.54 425.89 o 6 3 0 557.94 429.34 70.78 o 7 3 0 27142.28 26620.38 387.47 o 8 3 0 311.85 364.60 89.23 o 9 3 0 3834.38 4112.88 252.06 o 10 3 0 370.04 537.35 111.46 o 11 3 0 1441.37 1628.56 125.38 o 12 3 0 96.58 -73.05 221.74 o 13 3 0 9028.00 8218.43 387.69 o 14 3 0 1604.19 1547.31 145.99 o 15 3 0 4644.23 4330.95 268.14 o 0 4 0 49414.59 54805.66 327.70 o 1 4 0 30298.12 32087.86 269.43 o 2 4 0 3446.48 3415.95 149.23 o 3 4 0 47422.97 49996.06 379.17 o 4 4 0 3104.78 3084.90 155.27 o 5 4 0 526.60 529.69 64.53 o 6 4 0 1978.90 2097.93 160.88 o 7 4 0 5931.48 5483.34 231.02 o 8 4 0 580.80 511.35 96.46 o 9 4 0 17069.05 17344.63 398.26 o 10 4 0 491.69 701.79 117.40 o 11 4 0 17054.63 17003.55 454.27 o 12 4 0 122.94 274.39 115.89 o 13 4 0 2853.80 2788.93 213.00 o 14 4 0 85.47 -228.00 264.36 o 15 4 0 72.62 -287.34 287.34 o 1 5 0 42017.45 45780.67 347.44 o 2 5 0 4772.28 4903.26 160.99 o 3 5 0 20645.28 23012.70 281.73 o 4 5 0 12414.88 13103.24 242.89 o 5 5 0 16488.43 16704.66 289.82 o 6 5 0 19037.80 18997.46 330.93 o 7 5 0 12280.98 12192.12 305.25 o 8 5 0 12044.64 12686.95 331.26 o 9 5 0 686.71 626.80 113.30 o 10 5 0 21.99 12.84 240.40 o 11 5 0 18.28 1.73 232.31 o 12 5 0 1434.07 1328.05 129.81 o 13 5 0 4328.48 4411.88 236.41 o 14 5 0 1532.00 1652.73 149.01 o 0 6 0 46536.23 52181.61 391.04 o 1 6 0 8810.40 10836.12 205.23 o 2 6 0 26130.88 27578.87 311.62 o 3 6 0 5013.18 5201.61 181.92 o 4 6 0 11823.81 13313.21 255.83 o 5 6 0 3682.92 4481.26 196.92 o 6 6 0 1553.17 2016.14 126.78 o 7 6 0 2158.67 2407.82 148.36 o 8 6 0 7271.74 7683.99 301.26 o 9 6 0 5484.76 5820.96 289.50 o 10 6 0 12409.54 12532.11 406.46 o 11 6 0 4273.70 4154.96 301.26 o 12 6 0 5182.94 5147.23 321.22 o 13 6 0 503.54 221.85 255.62 o 14 6 0 513.12 537.89 135.63 o 1 7 0 8.81 -89.34 115.35 o 2 7 0 18587.22 19325.16 286.91 o 3 7 0 2002.78 2160.40 147.29 o 4 7 0 22300.35 24302.33 346.15 o 5 7 0 50.23 101.64 105.53 o 6 7 0 25374.63 26409.87 408.95 o 7 7 0 1012.28 972.41 100.89 o 8 7 0 6487.55 6101.83 287.67 o 9 7 0 892.10 849.62 122.90 o 10 7 0 925.12 1109.66 125.71 o 11 7 0 62.93 -232.85 232.85 o 12 7 0 701.50 717.22 124.09 o 13 7 0 17.63 -7.34 243.10 o 14 7 0 5539.53 5332.71 392.11 o 0 8 0 28218.95 30406.86 357.48 o 1 8 0 11330.45 13428.67 258.10 o 2 8 0 4858.95 4537.69 190.45 o 3 8 0 3788.56 4676.67 205.12 o 4 8 0 4887.29 4722.63 202.10 o 5 8 0 143.34 12.52 167.14 o 6 8 0 1025.02 1076.53 97.33 o 7 8 0 2586.81 2848.06 168.43 o 8 8 0 7674.72 7967.88 324.46 o 9 8 0 7276.42 7081.79 334.17 o 10 8 0 14304.49 14193.04 427.83 o 11 8 0 4481.20 4527.44 306.33 o 12 8 0 4873.97 4500.03 343.77 o 13 8 0 501.32 148.58 274.61 o 14 8 0 387.33 -125.81 295.65 o 1 9 0 5321.12 5772.19 210.19 o 2 9 0 6112.04 6424.46 219.26 o 3 9 0 30224.54 32416.10 422.22 o 4 9 0 22376.49 22182.50 371.40 o 5 9 0 25953.09 26144.86 425.46 o 6 9 0 8795.25 9119.30 306.22 o 7 9 0 7450.31 7441.64 311.19 o 8 9 0 3194.16 3417.35 194.22 o 9 9 0 745.55 843.57 122.68 o 10 9 0 420.07 469.91 118.15 o 11 9 0 292.50 58.37 240.08 o 12 9 0 273.70 -32.15 274.83 o 13 9 0 932.27 1005.86 142.32 o 0 10 0 7417.21 7794.27 247.53 o 1 10 0 30022.65 30791.21 413.69 o 2 10 0 1461.66 1626.08 104.88 o 3 10 0 18195.23 17971.00 349.60 o 4 10 0 1685.91 1806.49 120.53 o 5 10 0 807.02 798.90 103.26 o 6 10 0 772.46 712.15 108.87 o 7 10 0 8413.49 8604.61 332.44 o 8 10 0 37.37 -3.67 235.55 o 9 10 0 19382.71 18660.60 479.73 o 10 10 0 1334.67 1186.05 129.05 o 11 10 0 16886.39 16868.68 501.96 o 12 10 0 1208.72 1165.55 142.54 o 13 10 0 2971.13 2760.66 194.98 o 1 11 0 2388.16 2570.32 149.23 o 2 11 0 1904.84 2223.96 140.27 o 3 11 0 37073.76 38520.30 514.80 o 4 11 0 7.44 -12.08 200.59 o 5 11 0 29114.00 30847.10 505.84 o 6 11 0 147.28 205.98 109.95 o 7 11 0 11004.66 10661.75 384.56 o 8 11 0 68.23 169.62 235.12 o 9 11 0 2189.99 2667.22 190.55 o 10 11 0 25.78 -93.12 231.99 o 11 11 0 623.72 679.02 128.08 o 12 11 0 17.82 -279.14 279.14 o 13 11 0 4355.27 4268.80 257.88 o 0 12 0 6425.81 6560.74 282.49 o 1 12 0 28006.90 30761.53 477.14 o 2 12 0 3654.73 4002.61 254.00 o 3 12 0 14369.40 14693.81 381.76 o 4 12 0 3562.88 3787.02 272.88 o 5 12 0 18.04 99.38 111.03 o 6 12 0 81.38 209.01 116.43 o 7 12 0 9489.19 8557.99 378.30 o 8 12 0 9229.22 9151.67 371.18 o 9 12 0 11318.82 10698.97 411.86 o 10 12 0 2297.65 2065.13 147.29 o 11 12 0 9476.20 9172.38 424.70 o 12 12 0 1042.62 1176.88 147.61 o 1 13 0 213.83 336.22 103.80 o 2 13 0 6109.26 6331.66 292.31 o 3 13 0 5138.13 5316.96 295.97 o 4 13 0 9783.13 10377.32 358.45 o 5 13 0 11042.54 10998.29 379.27 o 6 13 0 12848.77 12972.67 423.19 o 7 13 0 4260.03 4183.02 309.89 o 8 13 0 4396.61 4525.71 306.01 o 9 13 0 433.16 640.50 123.76 o 10 13 0 53.70 -63.01 239.76 o 11 13 0 1304.67 1408.76 149.77 o 12 13 0 1599.74 1499.62 155.70 o 0 14 0 24635.57 24749.15 489.01 o 1 14 0 5581.64 5503.84 305.58 o 2 14 0 16849.89 17584.82 432.25 o 3 14 0 10.05 -176.20 237.81 o 4 14 0 1546.85 1304.74 133.58 o 5 14 0 314.19 272.88 119.99 o 6 14 0 622.00 493.76 121.71 o 7 14 0 833.56 770.42 123.66 o 8 14 0 11739.49 11202.77 433.44 o 9 14 0 867.07 836.99 139.09 o 10 14 0 7007.32 6670.04 413.59 o 11 14 0 166.58 402.04 136.60 o 1 15 0 346.20 298.24 121.82 o 2 15 0 3391.33 3871.07 282.70 o 3 15 0 41.52 8.52 231.77 o 4 15 0 14218.41 13458.88 436.25 o 5 15 0 1917.70 1724.81 130.99 o 6 15 0 15980.48 15120.56 458.58 o 7 15 0 689.69 -11.44 261.98 o 8 15 0 5834.06 5331.74 370.32 o 9 15 0 70.03 -83.08 263.60 o 10 15 0 9.33 20.82 276.55 o 0 16 0 15800.62 16538.60 459.77 o 1 16 0 3592.98 3358.22 205.12 o 2 16 0 4951.32 4818.02 293.38 o 3 16 0 1035.58 1079.02 123.33 o 4 16 0 1608.74 1689.95 128.51 o 5 16 0 105.43 223.57 114.48 o 6 16 0 1964.24 1708.08 142.11 o 7 16 0 560.82 653.56 130.02 o 8 16 0 3030.91 2850.43 187.42 o 9 16 0 1804.57 1923.88 154.95 o 10 16 0 3099.53 3381.63 242.45 o 1 17 0 1322.43 1326.65 131.21 o 2 17 0 886.20 785.20 125.49 o 3 17 0 4852.54 4777.12 338.92 o 4 17 0 1256.66 1385.35 129.27 o 5 17 0 8916.83 8062.72 404.09 o 6 17 0 2690.13 2591.58 175.77 o 7 17 0 7056.74 6896.63 381.54 o 8 17 0 1091.88 1272.37 142.65 o 9 17 0 583.98 179.12 300.51 o 0 18 0 12.48 247.63 120.20 o 1 18 0 9715.09 9534.29 414.88 o 2 18 0 0.27 -150.74 249.47 o 3 18 0 2503.27 2567.52 173.61 o 4 18 0 18.81 101.75 246.66 o 5 18 0 4.51 -278.39 278.39 o 6 18 0 18.69 114.38 264.03 o 7 18 0 2166.98 2222.12 154.95 o 8 18 0 31.97 -275.15 285.62 o 1 19 0 116.17 166.60 178.58 o 2 19 0 481.46 512.42 131.21 o 3 19 0 2106.26 2014.84 146.85 o 4 19 0 1480.07 1525.84 146.21 o 5 19 0 5936.67 5786.54 372.48 o 6 19 0 1378.97 1524.54 153.11 o 0 20 0 8111.81 8011.04 423.95 o 1 20 0 1235.34 1183.36 140.16 o 2 20 0 5411.61 4973.72 353.59 o 3 20 0 485.89 465.27 140.92 o 4 20 0 80.89 206.63 260.69 o 5 20 0 63.23 154.30 131.42 o 1 21 0 16.71 46.51 264.36 o 2 21 0 2032.27 2153.71 157.86 o -15 0 1 6066.36 6505.60 384.78 o -13 0 1 17280.10 16401.79 476.17 o -11 0 1 37050.20 34669.19 589.36 o -9 0 1 6648.36 6430.39 272.34 o -7 0 1 7712.14 7362.55 231.99 o -5 0 1 82376.34 78048.51 504.55 o -3 0 1 40666.18 35986.77 270.29 o 3 0 1 22206.53 21519.77 237.92 o 5 0 1 97154.70 92891.12 572.31 o 7 0 1 56931.73 53094.45 528.83 o 9 0 1 26137.79 24412.72 450.38 o 11 0 1 777.27 872.38 115.24 o 13 0 1 399.11 418.66 123.87 o 15 0 1 3127.02 3279.99 199.73 o -15 1 1 3048.63 3036.78 188.83 o -14 1 1 35.23 53.41 246.55 o -13 1 1 604.16 613.31 122.58 o -12 1 1 435.64 575.44 116.21 o -11 1 1 5202.30 5350.40 310.32 o -10 1 1 214.38 216.88 108.55 o -9 1 1 22943.27 21770.75 422.33 o -8 1 1 5076.68 5306.06 231.88 o -7 1 1 62264.58 57989.18 536.05 o -6 1 1 3859.24 3194.21 162.72 o -5 1 1 32451.82 31393.62 333.74 o -4 1 1 27589.51 25214.00 272.88 o -3 1 1 10067.93 10114.90 168.33 o -2 1 1 3234.01 3534.21 81.79 o 1 1 1 111631.67 115077.29 335.03 o 2 1 1 1635.90 2011.50 82.65 o 3 1 1 55740.10 57943.21 366.22 o 4 1 1 339.26 248.71 56.76 o 5 1 1 51929.34 53927.13 443.80 o 6 1 1 31.93 31.08 128.40 o 7 1 1 506.54 572.31 75.75 o 8 1 1 8.31 16.83 165.84 o 9 1 1 4625.38 4831.61 265.55 o 10 1 1 1571.20 1505.77 123.98 o 11 1 1 18395.23 17307.51 454.91 o 12 1 1 3017.18 3046.92 195.30 o 13 1 1 14469.91 13170.57 452.65 o 14 1 1 2791.33 2973.87 223.25 o 15 1 1 2683.55 2435.77 165.74 o -15 2 1 2058.98 2001.25 155.27 o -14 2 1 5899.52 5171.83 366.33 o -13 2 1 7469.81 7623.57 356.40 o -12 2 1 7852.72 7189.15 348.09 o -11 2 1 10249.62 8935.32 371.29 o -10 2 1 3333.74 3433.86 257.02 o -9 2 1 2262.59 2285.79 157.21 o -8 2 1 556.64 606.51 86.64 o -7 2 1 3311.32 2765.95 185.70 o -6 2 1 2587.82 2776.63 158.62 o -5 2 1 19060.90 18211.40 263.82 o -4 2 1 7480.86 7399.67 172.86 o -3 2 1 47944.61 48286.25 330.39 o -2 2 1 6248.48 5938.36 113.94 o -1 2 1 62664.22 63324.05 266.41 o 0 2 1 61430.28 65991.02 1060.35 o 1 2 1 1162.78 1247.23 57.84 o 2 2 1 9400.17 10063.76 153.65 o 3 2 1 370.60 418.77 61.07 o 4 2 1 7099.65 7274.94 178.79 o 5 2 1 6535.07 6989.43 194.22 o 6 2 1 17747.40 16634.10 299.00 o 7 2 1 17352.86 17338.80 325.75 o 8 2 1 25556.61 24974.56 415.21 o 9 2 1 8380.60 8665.25 300.51 o 10 2 1 2660.65 2752.89 183.97 o 11 2 1 765.78 803.65 115.56 o 12 2 1 43.63 164.44 224.97 o 13 2 1 341.90 213.00 252.60 o 14 2 1 155.67 -258.96 258.96 o 15 2 1 2849.84 3036.89 189.15 o -15 3 1 539.99 540.69 140.16 o -14 3 1 561.25 260.47 269.11 o -13 3 1 208.45 206.52 121.17 o -12 3 1 453.91 84.38 241.92 o -11 3 1 1466.92 1470.16 129.16 o -10 3 1 5200.08 4909.30 298.02 o -9 3 1 3092.73 2673.48 172.64 o -8 3 1 49365.88 48532.70 549.11 o -7 3 1 3350.65 3465.80 187.64 o -6 3 1 38529.13 38788.43 419.63 o -5 3 1 317.28 288.20 57.40 o -4 3 1 4934.23 5322.03 162.72 o -3 3 1 1054.11 1067.15 74.13 o -2 3 1 41.43 52.98 49.96 o -1 3 1 2353.44 2428.76 86.64 o 0 3 1 94143.13 99019.80 1208.23 o 1 3 1 5900.18 6751.29 126.14 o 2 3 1 63245.73 68266.05 383.81 o 3 3 1 3786.70 4196.83 154.41 o 4 3 1 43175.38 44905.59 383.27 o 5 3 1 13024.68 14205.88 255.83 o 6 3 1 9660.30 8997.48 243.10 o 7 3 1 1324.18 1405.85 101.43 o 8 3 1 9.35 -58.05 180.63 o 9 3 1 2066.43 2324.63 164.01 o 10 3 1 3361.69 3821.01 271.91 o 11 3 1 492.34 583.96 117.94 o 12 3 1 12313.08 12090.47 425.78 o 13 3 1 246.65 191.42 247.63 o 14 3 1 6727.79 5961.34 395.03 o 15 3 1 10.24 26.44 248.82 o -15 4 1 67.26 41.97 263.39 o -14 4 1 10702.34 10388.33 442.61 o -13 4 1 718.58 591.08 125.38 o -12 4 1 8916.45 9046.25 362.55 o -11 4 1 10.41 -170.48 229.51 o -10 4 1 4441.75 4034.01 293.92 o -9 4 1 405.35 378.95 105.10 o -8 4 1 12.81 90.21 104.99 o -7 4 1 665.90 458.04 82.01 o -6 4 1 17307.31 17285.17 311.30 o -5 4 1 641.11 679.24 63.77 o -4 4 1 37014.85 37224.30 356.72 o -3 4 1 4073.43 4476.62 155.38 o -2 4 1 82575.59 86510.03 448.87 o -1 4 1 24676.94 27259.92 251.52 o 0 4 1 37462.61 42300.51 209.40 o 1 4 1 14570.57 16158.47 212.35 o 2 4 1 3846.11 4524.42 158.72 o 3 4 1 941.09 919.97 62.58 o 4 4 1 4606.54 5107.73 171.35 o 5 4 1 2591.88 3331.24 163.36 o 6 4 1 47415.82 47408.91 490.41 o 7 4 1 1675.54 1712.40 107.47 o 8 4 1 42386.66 41497.41 543.07 o 9 4 1 170.48 121.82 211.06 o 10 4 1 13086.40 12768.74 403.66 o 11 4 1 70.21 155.49 225.73 o 12 4 1 1468.93 1394.20 131.32 o 13 4 1 94.60 202.53 118.48 o 14 4 1 1060.32 806.46 147.39 o -15 5 1 347.74 377.98 135.20 o -14 5 1 1195.21 1061.32 143.62 o -13 5 1 158.56 101.10 259.61 o -12 5 1 1413.19 1438.97 124.30 o -11 5 1 621.35 522.89 119.88 o -10 5 1 12061.99 11581.61 383.81 o -9 5 1 2518.14 2399.08 175.34 o -8 5 1 22121.33 22319.21 410.89 o -7 5 1 12878.84 12498.34 296.73 o -6 5 1 15243.75 14534.33 296.19 o -5 5 1 8848.13 8876.52 227.35 o -4 5 1 9622.27 9814.18 213.86 o -3 5 1 274.88 327.16 56.97 o -2 5 1 10907.29 12080.11 208.90 o -1 5 1 630.35 675.79 60.64 o 0 5 1 1858.02 1834.49 93.76 o 1 5 1 494.62 691.65 61.61 o 2 5 1 80882.06 87646.67 500.77 o 3 5 1 14691.51 16641.00 252.38 o 4 5 1 28948.75 30024.57 351.44 o 5 5 1 1991.39 1882.45 115.13 o 6 5 1 1498.50 1512.89 98.19 o 7 5 1 5070.58 4926.78 233.18 o 8 5 1 2844.96 2860.36 171.56 o 9 5 1 457.78 481.35 113.73 o 10 5 1 6297.94 6171.54 332.98 o 11 5 1 6162.15 6270.37 333.96 o 12 5 1 5490.04 5025.08 343.56 o 13 5 1 3221.94 3140.15 218.50 o 14 5 1 3827.66 3843.34 243.43 o -14 6 1 2337.27 2120.16 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