#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2214328.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_2214328_Fobs loop_ _publ_author_name 'Su, Fang-Fang' 'Dou, Jian-Min' 'Li, Da-Cheng' 'Wang, Da-Qi' _publ_section_title ; 1,2-Bis(dicyclohexylphosphino)-1,2-dicarba-closo-dodecaborane ; _journal_coeditor_code LH2435 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3335 _journal_volume 63 _journal_year 2007 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 103.196 _cell_angle_gamma 90.000 _cell_length_a 21.5073 _cell_length_b 10.0350 _cell_length_c 15.2976 _exptl_crystal_F_000 1160.00 _reflns_d_resolution_high 0.8407 _[local]_cod_data_source_file lh2435Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 070504a in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 245.72 _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+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 6 0 0 5939.92 7459.91 344.31 o 10 0 0 876.25 1184.93 62.90 o 12 0 0 2696.30 2317.68 116.58 o 14 0 0 6369.49 5919.66 282.70 o 16 0 0 60.01 105.92 23.96 o 18 0 0 2148.99 1721.02 97.83 o 20 0 0 209.69 212.49 50.86 o 22 0 0 215.56 155.07 54.39 o 24 0 0 18.99 -9.81 43.81 o 1 1 0 13289.67 12914.23 580.51 o 3 1 0 11184.50 10501.72 339.21 o 5 1 0 7624.45 7927.12 257.36 o 7 1 0 8.90 36.58 6.30 o 9 1 0 1527.96 1487.97 70.26 o 11 1 0 476.37 434.99 21.70 o 13 1 0 585.49 609.00 38.25 o 15 1 0 1749.66 1788.96 68.46 o 17 1 0 10.52 17.27 14.35 o 19 1 0 52.04 37.44 18.49 o 21 1 0 2.48 -33.84 24.93 o 23 1 0 2.05 8.00 31.42 o 0 2 0 60377.53 50725.51 2309.50 o 2 2 0 13498.51 13678.82 511.25 o 4 2 0 0.13 -3.70 3.40 o 6 2 0 3561.45 3743.87 286.50 o 8 2 0 106.27 76.38 9.11 o 10 2 0 3072.79 2995.42 103.33 o 12 2 0 2286.52 2292.45 82.35 o 14 2 0 3455.58 3385.77 119.02 o 16 2 0 14.65 3.70 15.48 o 18 2 0 2564.19 2685.44 115.87 o 20 2 0 53.29 34.37 20.79 o 22 2 0 162.08 81.36 34.32 o 24 2 0 1.34 -19.02 31.41 o 1 3 0 9938.35 8319.05 314.58 o 3 3 0 5425.48 4983.28 226.03 o 5 3 0 4841.63 5592.86 213.67 o 7 3 0 920.49 1204.10 48.02 o 9 3 0 912.73 1139.62 64.18 o 11 3 0 6.23 -5.81 8.12 o 13 3 0 1501.03 1704.62 65.36 o 15 3 0 1109.18 1066.11 46.65 o 17 3 0 287.61 403.58 46.38 o 19 3 0 185.99 176.81 27.62 o 21 3 0 46.73 87.13 27.10 o 23 3 0 128.14 196.67 63.48 o 0 4 0 20525.76 18262.94 908.87 o 2 4 0 1506.98 1366.50 59.06 o 4 4 0 575.39 560.85 29.87 o 6 4 0 5829.18 6235.68 207.60 o 8 4 0 147.76 235.91 28.83 o 12 4 0 1238.06 1494.57 59.07 o 14 4 0 85.41 99.48 19.12 o 16 4 0 1.36 -13.65 14.93 o 18 4 0 303.03 419.26 46.67 o 20 4 0 60.69 80.89 30.67 o 22 4 0 0.14 27.06 43.31 o 1 5 0 2197.62 2335.98 96.60 o 3 5 0 413.93 388.61 31.56 o 5 5 0 39.01 46.74 14.67 o 7 5 0 3165.82 3905.27 148.16 o 9 5 0 627.51 620.69 30.51 o 11 5 0 14.87 -7.80 11.40 o 13 5 0 2139.63 2192.99 118.70 o 15 5 0 325.30 331.69 39.62 o 17 5 0 71.86 43.24 25.99 o 19 5 0 231.30 141.89 51.06 o 21 5 0 13.27 6.07 31.52 o 0 6 0 5346.29 6032.30 409.57 o 2 6 0 31.95 21.61 12.61 o 4 6 0 259.97 202.55 22.65 o 6 6 0 5883.74 6596.48 222.76 o 8 6 0 2276.76 2539.07 135.52 o 10 6 0 462.78 552.38 46.01 o 12 6 0 81.20 89.09 30.08 o 14 6 0 8.45 -16.15 21.51 o 16 6 0 12.04 -17.47 26.37 o 18 6 0 63.03 33.67 60.84 o 20 6 0 281.56 300.42 105.86 o 1 7 0 1336.09 1251.79 75.58 o 3 7 0 944.51 967.77 50.71 o 5 7 0 2149.51 2323.32 102.47 o 7 7 0 2070.58 2035.36 92.73 o 9 7 0 2489.57 2590.71 202.94 o 11 7 0 91.73 45.45 21.35 o 13 7 0 519.78 656.00 87.49 o 15 7 0 417.70 553.44 58.67 o 17 7 0 0.95 -36.79 24.53 o 19 7 0 661.82 702.13 118.97 o 0 8 0 43.28 36.92 28.49 o 2 8 0 54.98 17.48 19.64 o 4 8 0 278.65 333.70 32.96 o 6 8 0 86.06 54.31 24.27 o 8 8 0 0.24 -26.83 18.67 o 12 8 0 14.26 2.14 28.38 o 14 8 0 6.75 19.98 28.66 o 16 8 0 77.00 23.67 35.30 o 18 8 0 3.74 -35.81 34.67 o 1 9 0 359.51 312.76 41.79 o 3 9 0 212.87 197.83 34.35 o 5 9 0 343.75 382.78 68.34 o 7 9 0 994.36 941.82 56.99 o 9 9 0 236.29 259.99 35.67 o 11 9 0 178.25 210.24 43.31 o 13 9 0 359.79 491.34 60.12 o 15 9 0 485.88 493.90 63.11 o 0 10 0 310.64 227.20 58.69 o 2 10 0 15.45 -8.06 23.86 o 4 10 0 90.76 54.59 30.74 o 6 10 0 14.76 9.78 30.78 o 8 10 0 12.56 -24.02 30.89 o 10 10 0 97.57 101.30 41.55 o 12 10 0 156.33 210.69 60.39 o 1 11 0 45.90 -9.49 27.80 o 3 11 0 12.10 -1.49 30.27 o 5 11 0 131.19 92.84 39.66 o 7 11 0 335.65 329.91 104.31 o 9 11 0 212.24 334.65 79.19 o -25 1 1 40.38 13.10 39.12 o -23 1 1 15.97 14.26 29.43 o -21 1 1 635.80 605.64 54.44 o -19 1 1 412.30 389.47 43.80 o -17 1 1 6010.14 6398.75 295.91 o -15 1 1 4134.20 4192.64 144.72 o -13 1 1 1081.56 1055.63 66.62 o -11 1 1 865.35 817.78 33.22 o -7 1 1 1288.64 1257.92 44.73 o -5 1 1 31810.29 32843.51 1342.05 o -3 1 1 452.47 370.25 15.81 o -1 1 1 16824.83 15844.86 670.46 o 1 1 1 8488.06 9309.13 347.37 o 3 1 1 56768.49 50592.91 1802.61 o 5 1 1 1.93 4.65 4.52 o 7 1 1 3290.99 3726.42 228.74 o 9 1 1 596.31 671.92 28.14 o 11 1 1 2684.48 2515.16 88.85 o 13 1 1 1306.94 1169.24 47.52 o 15 1 1 932.68 971.68 43.02 o 17 1 1 906.32 765.75 38.49 o 19 1 1 85.96 60.82 20.24 o 21 1 1 304.62 281.09 62.79 o 23 1 1 158.76 96.22 35.48 o -24 2 1 19.76 -31.51 29.89 o -22 2 1 3.24 0.69 27.57 o -20 2 1 20.04 45.61 25.20 o -18 2 1 201.11 181.85 25.43 o -16 2 1 1000.16 810.95 44.34 o -14 2 1 161.37 233.35 19.77 o -12 2 1 138.85 155.12 14.71 o -10 2 1 2282.78 2352.76 128.56 o -8 2 1 174.34 258.95 33.36 o -6 2 1 2545.29 2510.33 147.49 o -2 2 1 29093.30 32963.85 1227.28 o 0 2 1 852.24 750.52 58.43 o 2 2 1 2784.71 3026.92 130.08 o 4 2 1 3396.72 3899.44 318.55 o 6 2 1 953.85 1278.49 46.29 o 8 2 1 0.97 12.70 6.16 o 10 2 1 2783.63 2602.84 91.23 o 12 2 1 129.65 190.20 21.14 o 14 2 1 370.25 338.97 24.74 o 16 2 1 14.97 14.29 14.53 o 18 2 1 707.95 644.56 42.93 o 20 2 1 9.73 -27.92 18.68 o 22 2 1 25.58 0.16 30.59 o 24 2 1 15.41 -46.56 47.28 o -23 3 1 90.58 149.67 55.99 o -21 3 1 1897.53 2093.91 120.01 o -19 3 1 852.88 1059.99 75.54 o -17 3 1 120.94 107.01 20.31 o -15 3 1 8036.32 8856.55 341.01 o -13 3 1 2215.60 2509.49 90.67 o -11 3 1 3077.60 3357.93 116.31 o -9 3 1 4054.45 4331.64 206.40 o -7 3 1 2951.33 3560.14 138.82 o -5 3 1 15909.30 17610.64 570.58 o -1 3 1 4051.73 3909.44 211.80 o 1 3 1 2847.78 2927.97 114.94 o 3 3 1 1139.99 1146.17 42.04 o 5 3 1 2754.08 3454.03 163.83 o 7 3 1 8820.65 9247.16 637.39 o 11 3 1 1601.52 1508.76 109.80 o 13 3 1 6725.76 6640.42 223.19 o 15 3 1 2304.20 2187.44 116.76 o 17 3 1 210.75 281.23 43.54 o 19 3 1 108.85 108.46 25.24 o 21 3 1 1090.72 1191.24 81.25 o 23 3 1 173.81 191.05 56.76 o -22 4 1 491.89 461.73 78.14 o -20 4 1 748.91 793.10 94.90 o -18 4 1 307.98 429.94 36.34 o -16 4 1 84.90 79.62 20.35 o -14 4 1 3367.53 3455.80 131.93 o -12 4 1 2409.12 2546.73 92.28 o -10 4 1 1684.94 1768.91 66.15 o -8 4 1 962.23 974.08 39.51 o -6 4 1 5524.71 5978.65 199.18 o -4 4 1 11609.79 13445.37 706.02 o -2 4 1 1326.91 1270.98 54.84 o 0 4 1 4706.78 4647.90 180.15 o 2 4 1 737.20 678.27 47.90 o 4 4 1 5124.49 6031.98 210.27 o 6 4 1 3743.54 4222.05 330.16 o 8 4 1 2.10 -11.17 7.45 o 10 4 1 776.86 898.55 41.87 o 12 4 1 2854.23 3346.57 205.62 o 14 4 1 2922.71 3082.46 136.29 o 16 4 1 361.44 351.99 33.05 o 18 4 1 162.79 137.73 31.82 o 20 4 1 509.06 661.85 115.46 o 22 4 1 257.66 241.23 47.72 o -21 5 1 157.28 132.86 35.65 o -19 5 1 165.96 230.90 39.71 o -17 5 1 104.35 102.46 30.26 o -15 5 1 719.26 896.63 57.10 o -13 5 1 4.31 2.43 13.08 o -11 5 1 1438.37 1345.39 77.44 o -9 5 1 7.32 -7.26 10.11 o -7 5 1 1144.34 1180.70 47.37 o -5 5 1 3850.88 4008.50 216.99 o -3 5 1 6577.53 7119.72 339.02 o -1 5 1 9667.14 10018.04 467.74 o 1 5 1 7.60 -0.61 8.52 o 5 5 1 86.58 84.46 13.16 o 7 5 1 2475.94 2415.93 87.24 o 9 5 1 23.11 13.68 10.74 o 11 5 1 531.43 542.88 37.58 o 13 5 1 68.43 32.92 22.55 o 15 5 1 6.56 17.65 17.98 o 17 5 1 58.05 6.30 22.57 o 19 5 1 7.90 -11.20 26.03 o 21 5 1 390.47 428.53 65.57 o -20 6 1 920.58 898.01 71.70 o -18 6 1 135.03 148.13 68.91 o -16 6 1 253.30 215.46 37.24 o -14 6 1 423.42 352.83 51.17 o -12 6 1 455.72 409.87 36.47 o -10 6 1 1113.67 1098.89 54.98 o -8 6 1 96.85 92.46 20.74 o -6 6 1 395.57 467.00 32.81 o -4 6 1 1302.70 1205.42 57.47 o -2 6 1 600.81 628.07 35.52 o 0 6 1 1467.32 1430.16 159.29 o 2 6 1 1451.03 1257.79 59.43 o 4 6 1 256.38 156.06 20.71 o 6 6 1 2293.37 2234.53 98.80 o 8 6 1 979.50 1069.54 110.42 o 10 6 1 1549.21 1771.43 132.00 o 12 6 1 1416.92 1582.97 100.69 o 14 6 1 1255.33 1354.42 70.28 o 16 6 1 0.16 -24.69 22.39 o 18 6 1 283.87 208.74 50.67 o 20 6 1 554.15 643.92 85.03 o -19 7 1 0.01 -9.05 34.83 o -17 7 1 21.18 -31.47 28.87 o -15 7 1 452.13 420.98 107.95 o -13 7 1 9.92 -21.17 24.05 o -11 7 1 694.17 677.14 112.86 o -9 7 1 999.95 935.65 52.62 o -7 7 1 29.81 27.12 14.59 o -5 7 1 176.14 161.54 23.25 o -3 7 1 204.85 263.89 27.49 o -1 7 1 184.72 159.08 27.72 o 1 7 1 274.76 223.38 30.82 o 3 7 1 2.77 -12.23 13.86 o 7 7 1 352.70 428.12 37.61 o 9 7 1 50.88 9.31 19.90 o 11 7 1 1378.05 1293.74 75.50 o 13 7 1 92.01 89.78 26.40 o 15 7 1 45.96 -0.18 26.61 o 17 7 1 7.12 -12.34 27.95 o 19 7 1 2.18 -46.17 30.78 o -18 8 1 37.75 -6.75 31.81 o -16 8 1 260.79 188.04 43.60 o -14 8 1 374.31 405.89 51.97 o -12 8 1 763.54 771.21 62.74 o -10 8 1 176.07 214.39 30.69 o -8 8 1 15.99 -14.34 17.98 o -6 8 1 493.54 612.37 42.73 o -4 8 1 52.77 63.24 32.45 o -2 8 1 22.74 8.40 20.68 o 0 8 1 0.89 -17.74 17.94 o 2 8 1 4.83 -20.29 17.06 o 4 8 1 0.09 -11.24 16.47 o 6 8 1 250.66 272.22 32.20 o 8 8 1 106.24 70.23 23.54 o 10 8 1 9.53 -15.79 21.14 o 12 8 1 1575.68 1706.13 141.96 o 14 8 1 734.24 846.72 71.52 o 16 8 1 66.16 41.07 36.91 o 18 8 1 138.84 178.87 78.50 o -15 9 1 111.18 131.31 43.17 o -13 9 1 11.41 -12.60 30.30 o -11 9 1 7.83 -34.79 30.94 o -9 9 1 95.06 83.44 26.66 o -7 9 1 204.81 236.90 48.27 o -5 9 1 33.27 22.56 24.87 o -3 9 1 256.28 302.09 40.20 o -1 9 1 1.22 -25.74 19.66 o 1 9 1 158.97 154.25 32.09 o 3 9 1 72.40 43.76 27.80 o 5 9 1 29.29 20.67 21.53 o 7 9 1 34.87 8.97 23.22 o 9 9 1 24.86 -4.59 23.78 o 11 9 1 0.04 -8.33 25.63 o 13 9 1 0.11 -10.32 31.58 o 15 9 1 48.67 -27.34 34.33 o -12 10 1 316.48 480.31 62.98 o -10 10 1 87.81 83.87 50.31 o -8 10 1 59.99 67.08 35.02 o -6 10 1 960.51 1155.63 102.81 o -4 10 1 4.87 -15.80 24.40 o -2 10 1 390.16 419.94 50.99 o 0 10 1 606.98 681.54 57.39 o 2 10 1 315.02 380.04 48.83 o 4 10 1 6.93 -2.70 27.32 o 6 10 1 488.62 527.45 59.19 o 8 10 1 558.67 662.54 68.56 o 10 10 1 0.48 -23.48 33.78 o 12 10 1 694.07 845.58 108.56 o -9 11 1 28.25 -66.67 44.45 o -7 11 1 143.92 198.65 67.78 o -5 11 1 41.80 -16.32 30.91 o -3 11 1 43.18 34.92 32.45 o -1 11 1 204.15 141.35 38.59 o 1 11 1 57.71 119.09 35.67 o 3 11 1 12.06 -26.81 29.71 o 5 11 1 9.31 -24.57 44.26 o 7 11 1 76.67 28.23 58.19 o 9 11 1 27.88 72.74 64.31 o -24 0 2 646.20 663.21 93.80 o -22 0 2 95.13 17.03 34.77 o -20 0 2 699.94 631.76 71.55 o -18 0 2 1.11 -14.49 26.34 o -16 0 2 63.49 95.16 20.54 o -14 0 2 10455.98 10145.88 472.68 o -12 0 2 5430.99 5290.12 250.30 o -10 0 2 104.71 153.29 17.71 o -8 0 2 35268.45 32380.70 1476.33 o -6 0 2 21893.68 20490.23 1660.54 o 4 0 2 0.49 -3.36 5.78 o 6 0 2 17982.73 23783.07 1540.85 o 8 0 2 3881.96 4254.52 202.52 o 12 0 2 27.91 35.22 15.53 o 14 0 2 3.26 -0.74 17.77 o 16 0 2 303.68 344.36 57.45 o 18 0 2 825.73 778.72 56.51 o 20 0 2 812.25 827.89 62.54 o 22 0 2 621.12 724.85 87.14 o 24 0 2 58.05 4.41 48.66 o -25 1 2 181.82 125.39 43.05 o -23 1 2 0.09 5.72 26.91 o -21 1 2 59.17 104.80 31.69 o -19 1 2 417.73 526.87 49.30 o -17 1 2 465.59 624.54 38.11 o -15 1 2 93.68 115.38 15.43 o -13 1 2 881.62 899.15 37.41 o -11 1 2 412.23 460.92 21.89 o -9 1 2 33.46 86.02 9.54 o -7 1 2 2269.57 1703.22 102.29 o -1 1 2 7346.99 9056.35 562.92 o 1 1 2 52826.62 45541.57 2516.06 o 3 1 2 2428.20 2500.53 84.11 o 5 1 2 2533.51 2411.52 92.90 o 7 1 2 2340.57 2558.84 124.54 o 9 1 2 4069.91 4955.15 238.66 o 11 1 2 27.10 -0.44 10.14 o 13 1 2 28.10 4.10 10.08 o 15 1 2 371.89 343.41 26.68 o 17 1 2 182.30 124.65 20.19 o 19 1 2 204.86 234.98 26.21 o 21 1 2 2.72 -18.74 22.08 o 23 1 2 4.57 8.40 31.95 o -24 2 2 50.67 55.21 35.90 o -22 2 2 316.89 391.97 67.59 o -20 2 2 1148.25 1029.84 80.66 o -18 2 2 534.98 587.56 37.40 o -16 2 2 17.27 17.49 15.14 o -14 2 2 2048.12 2287.80 92.00 o -12 2 2 796.01 978.26 39.52 o -10 2 2 690.88 804.69 38.53 o -8 2 2 6148.57 7269.62 252.87 o -4 2 2 0.10 -1.07 3.74 o -2 2 2 1101.56 728.28 44.20 o 0 2 2 20623.54 22095.73 1011.12 o 2 2 2 13.99 5.47 5.40 o 4 2 2 323.42 240.94 30.67 o 6 2 2 18925.97 18497.56 1149.07 o 8 2 2 998.35 860.15 48.55 o 10 2 2 1241.16 1223.02 47.96 o 12 2 2 1833.82 2004.36 74.55 o 14 2 2 675.29 635.59 32.68 o 16 2 2 229.27 201.68 22.01 o 18 2 2 114.69 112.39 19.68 o 20 2 2 202.45 224.66 31.25 o 22 2 2 531.21 563.90 88.35 o -23 3 2 120.21 54.58 31.48 o -21 3 2 426.18 512.44 54.25 o -19 3 2 0.11 -7.85 16.43 o -17 3 2 71.83 37.18 16.40 o -15 3 2 34.19 38.02 18.46 o -13 3 2 3104.63 3155.88 111.01 o -11 3 2 76.65 91.29 12.64 o -9 3 2 2158.15 2280.99 80.52 o -7 3 2 0.31 -3.84 6.25 o -5 3 2 1010.35 870.58 38.58 o -1 3 2 1360.14 1530.59 96.33 o 1 3 2 1704.93 1573.41 101.26 o 3 3 2 39.47 27.67 9.64 o 5 3 2 1353.74 1366.22 69.62 o 7 3 2 1.73 -9.27 6.45 o 9 3 2 1018.08 1048.06 88.61 o 11 3 2 64.97 52.46 11.40 o 13 3 2 2032.16 1865.88 111.03 o 15 3 2 243.94 288.71 31.09 o 17 3 2 21.19 3.27 14.96 o 19 3 2 430.18 457.43 89.19 o 21 3 2 172.61 157.35 39.70 o 23 3 2 3.35 -29.81 41.27 o -22 4 2 108.62 79.24 51.36 o -20 4 2 498.43 561.07 42.75 o -18 4 2 521.53 434.15 37.46 o -16 4 2 200.45 226.21 27.29 o -14 4 2 574.49 624.69 39.14 o -12 4 2 135.50 147.28 17.14 o -10 4 2 122.98 188.52 16.96 o -8 4 2 2425.61 2549.54 89.70 o -4 4 2 2252.01 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