#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/63/2226321.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_2226321_Fobs loop_ _publ_author_name 'Shad, Hazoor A.' 'Malik, M. Azad' 'Tahir, M. Nawaz' 'Chohan, Zahid H.' 'Thebo, Khalid H.' 'Helliwell, Madeleine' _publ_section_title ; Tris[bis(2-methylpropyl)dithiophosphinato]bismuth(III) ; _journal_coeditor_code WM2334 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m605 _journal_volume 66 _journal_year 2010 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 119.312 _cell_angle_gamma 90.000 _cell_length_a 13.9535 _cell_length_b 10.8719 _cell_length_c 27.6480 _exptl_crystal_F_000 1688.00 _reflns_d_resolution_high 0.8401 _[local]_cod_data_source_file wm2334Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' s3284 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 481.25 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 15050.03 16011.64 440.54 o 3 0 0 29518.84 32979.84 857.63 o 4 0 0 73.88 206.56 105.72 o 5 0 0 32973.00 35212.27 989.70 o 6 0 0 37533.38 37968.96 1099.41 o 7 0 0 15675.06 16172.50 626.56 o 8 0 0 13282.20 14001.11 599.02 o 9 0 0 1435.63 1646.69 273.68 o 10 0 0 511.73 492.66 295.84 o 11 0 0 332.11 96.92 291.31 o 12 0 0 5833.39 6837.39 833.46 o 13 0 0 4172.10 4683.48 778.29 o 14 0 0 11582.37 12278.07 1196.86 o 1 1 0 28323.04 27470.18 2115.05 o 2 1 0 1103.09 1314.63 91.76 o 3 1 0 52103.77 54267.81 1087.32 o 4 1 0 89224.45 88272.70 1505.09 o 5 1 0 114575.81 118715.33 2421.72 o 6 1 0 33795.66 35481.43 796.50 o 7 1 0 37.24 -38.54 116.23 o 8 1 0 16033.77 16350.63 467.70 o 9 1 0 20517.06 19831.91 557.38 o 10 1 0 21325.04 21142.65 688.28 o 11 1 0 33025.93 34069.71 1023.72 o 12 1 0 10805.40 10690.22 626.25 o 13 1 0 412.35 983.46 409.16 o 14 1 0 11.51 -535.53 535.53 o 0 2 0 231604.75 236877.25 7909.41 o 1 2 0 107757.69 115765.15 1746.74 o 2 2 0 16093.59 16041.50 398.22 o 3 2 0 1382.38 1541.57 129.88 o 4 2 0 16237.23 17086.99 453.05 o 5 2 0 39238.63 39772.74 903.59 o 6 2 0 14290.60 14577.00 398.82 o 7 2 0 37491.34 36703.27 786.50 o 8 2 0 22398.82 21895.58 568.25 o 9 2 0 3021.95 3237.17 273.14 o 10 2 0 2643.07 2732.01 310.74 o 11 2 0 1427.94 1976.40 619.75 o 12 2 0 2218.76 3192.51 364.05 o 13 2 0 9465.60 10815.11 2103.76 o 14 2 0 11920.68 12561.77 1226.29 o 1 3 0 795.29 816.27 72.60 o 2 3 0 8269.49 8369.79 253.34 o 3 3 0 53012.50 50939.95 1080.51 o 4 3 0 60903.11 61707.35 1296.67 o 5 3 0 33463.03 32705.71 795.57 o 6 3 0 25950.65 26106.00 898.19 o 7 3 0 21793.82 21425.23 544.43 o 8 3 0 795.13 851.31 206.23 o 9 3 0 5734.60 5276.40 463.47 o 10 3 0 2101.01 2248.36 321.99 o 11 3 0 6744.69 8913.54 654.25 o 12 3 0 6222.46 6729.57 473.28 o 13 3 0 1084.70 1258.77 738.08 o 14 3 0 41.66 62.96 408.16 o 0 4 0 27314.04 28887.15 722.81 o 1 4 0 4447.14 4262.01 158.92 o 2 4 0 13085.16 13489.30 278.59 o 3 4 0 1399.95 1186.49 241.72 o 4 4 0 2006.02 1707.99 184.87 o 5 4 0 2339.80 2309.32 196.32 o 6 4 0 2304.55 2210.75 206.23 o 7 4 0 9275.42 8883.23 461.58 o 8 4 0 19649.89 19779.70 672.69 o 9 4 0 8596.49 9199.41 470.90 o 10 4 0 6542.83 7286.25 446.24 o 11 4 0 796.14 659.05 292.57 o 12 4 0 812.42 1095.33 366.42 o 13 4 0 1537.01 2061.06 629.69 o 1 5 0 1974.55 2074.47 150.98 o 2 5 0 768.82 687.76 110.94 o 3 5 0 5668.50 5492.63 218.73 o 4 5 0 14170.67 13647.15 465.72 o 5 5 0 2061.87 2062.53 207.27 o 6 5 0 504.89 563.78 160.93 o 7 5 0 3.03 -231.01 231.01 o 8 5 0 177.29 300.92 293.23 o 9 5 0 169.48 -41.39 226.22 o 10 5 0 4080.17 3884.73 369.34 o 11 5 0 3587.37 2343.90 436.18 o 12 5 0 111.62 -283.80 333.32 o 13 5 0 499.85 420.77 404.92 o 0 6 0 2311.22 2125.54 256.63 o 1 6 0 7132.51 7082.81 252.57 o 2 6 0 6393.65 6578.19 237.97 o 3 6 0 17992.54 17904.54 438.37 o 4 6 0 9096.42 9195.92 300.43 o 5 6 0 4.75 -91.70 160.31 o 6 6 0 2345.53 2023.26 728.27 o 7 6 0 100.53 435.13 289.99 o 8 6 0 351.05 125.98 321.47 o 9 6 0 1645.02 1781.68 402.16 o 10 6 0 1101.52 902.19 392.05 o 11 6 0 1997.91 1527.02 1138.13 o 12 6 0 623.75 1139.51 432.57 o 1 7 0 22.04 270.40 116.87 o 2 7 0 4936.32 4986.33 222.54 o 3 7 0 3261.50 3418.72 240.42 o 4 7 0 381.45 369.55 140.80 o 5 7 0 570.50 797.83 301.42 o 6 7 0 960.31 501.19 320.52 o 7 7 0 281.19 267.28 296.82 o 8 7 0 686.05 1297.84 367.06 o 9 7 0 1370.08 1203.68 367.89 o 10 7 0 1157.81 1169.82 372.65 o 11 7 0 1402.64 1354.92 422.04 o 12 7 0 1727.94 2462.44 508.00 o 0 8 0 19825.31 19061.11 681.23 o 1 8 0 3789.51 3730.63 222.19 o 2 8 0 194.96 489.69 177.34 o 3 8 0 431.97 823.61 184.94 o 4 8 0 115.20 -20.41 283.38 o 5 8 0 1042.64 1432.75 367.62 o 6 8 0 210.90 442.67 346.30 o 7 8 0 807.23 770.68 352.39 o 8 8 0 165.37 -35.50 728.88 o 9 8 0 1314.10 1250.65 417.22 o 10 8 0 1769.62 1719.89 462.56 o 11 8 0 233.09 -403.98 403.98 o 1 9 0 1488.65 1713.40 259.84 o 2 9 0 164.28 414.06 186.67 o 3 9 0 618.55 494.34 210.71 o 4 9 0 7819.51 7145.18 582.57 o 5 9 0 3238.03 3574.71 464.62 o 6 9 0 205.90 587.04 625.53 o 7 9 0 18.64 233.80 367.20 o 8 9 0 2604.47 2359.48 444.20 o 9 9 0 3951.26 4073.72 557.05 o 10 9 0 7336.59 7469.43 697.80 o 0 10 0 7267.03 7093.35 578.50 o 1 10 0 4733.72 5255.95 362.39 o 2 10 0 4247.48 4193.63 337.97 o 3 10 0 159.71 521.89 276.65 o 4 10 0 3816.08 4223.13 680.70 o 5 10 0 6369.85 6411.11 1184.23 o 6 10 0 1705.68 889.61 413.53 o 7 10 0 4795.99 4959.32 730.97 o 8 10 0 5663.20 5341.56 644.81 o 9 10 0 1277.83 1673.74 698.72 o 1 11 0 830.31 1012.52 323.90 o 2 11 0 7143.15 6909.02 823.08 o 3 11 0 21310.27 21771.85 1096.54 o 4 11 0 17566.41 16843.98 976.03 o 5 11 0 3260.68 2605.01 488.12 o 6 11 0 1578.59 991.67 390.77 o 7 11 0 361.93 -367.11 488.21 o 0 12 0 8620.89 10412.03 1110.06 o 1 12 0 4943.07 5808.57 477.09 o 2 12 0 2248.71 2847.92 480.71 o 3 12 0 123.93 361.56 403.39 o 4 12 0 6096.99 6202.18 660.31 o 5 12 0 12747.43 12948.20 932.76 o -14 1 1 297.67 604.72 429.31 o -13 1 1 527.25 154.61 354.08 o -12 1 1 241.23 431.24 269.87 o -11 1 1 4971.10 5014.51 471.91 o -10 1 1 8967.51 9820.54 397.38 o -9 1 1 1946.73 1867.82 217.88 o -8 1 1 792.48 987.10 165.74 o -7 1 1 247.01 350.41 139.09 o -6 1 1 605.44 524.80 132.27 o -5 1 1 781.13 455.25 99.50 o -4 1 1 26065.60 27338.58 541.36 o -3 1 1 6809.17 7076.23 215.04 o -2 1 1 910.05 942.07 74.67 o -1 1 1 3427.21 3472.45 142.27 o 0 1 1 1325.31 1425.20 54.11 o 1 1 1 474.10 453.15 102.60 o 2 1 1 222.80 288.81 72.81 o 3 1 1 14328.65 14591.57 324.83 o 4 1 1 1508.04 1770.01 167.87 o 5 1 1 330.51 441.57 127.97 o 6 1 1 2120.66 2025.46 281.49 o 7 1 1 4123.84 4164.22 226.48 o 8 1 1 242.89 268.77 138.84 o 9 1 1 43.23 154.47 150.15 o 10 1 1 2285.52 2353.00 270.41 o 11 1 1 4256.98 4442.71 331.31 o 12 1 1 353.17 95.29 273.40 o 13 1 1 1508.62 411.46 494.09 o 14 1 1 4696.43 7507.79 1000.20 o -14 2 1 4170.50 4730.56 880.30 o -13 2 1 3373.70 3070.92 370.33 o -12 2 1 5758.03 6165.65 559.03 o -11 2 1 2026.34 2476.10 316.95 o -10 2 1 1604.85 1399.19 261.99 o -9 2 1 7139.39 7187.77 489.34 o -8 2 1 3532.60 3699.26 219.18 o -7 2 1 238.81 374.77 123.01 o -6 2 1 1582.10 1595.62 152.15 o -5 2 1 13174.71 14020.45 493.62 o -4 2 1 3834.26 4382.68 189.61 o -3 2 1 29639.92 33264.16 860.48 o -2 2 1 4247.21 4409.52 168.52 o -1 2 1 9335.98 9994.52 291.16 o 0 2 1 56550.07 60135.34 820.20 o 1 2 1 29117.24 28879.33 902.63 o 2 2 1 21816.83 21656.77 507.21 o 3 2 1 39729.21 39666.91 1447.55 o 4 2 1 3936.83 4004.54 207.09 o 5 2 1 72.36 -15.35 113.94 o 6 2 1 870.03 1233.23 148.21 o 7 2 1 444.30 506.80 149.64 o 8 2 1 7599.78 7108.70 415.90 o 9 2 1 12096.12 11803.63 424.20 o 10 2 1 9001.79 8596.57 385.86 o 11 2 1 44.31 -79.39 253.12 o 12 2 1 838.62 733.66 310.02 o 13 2 1 156.48 676.74 381.68 o 14 2 1 771.06 922.47 698.84 o -14 3 1 374.40 631.76 384.49 o -13 3 1 1541.38 1146.50 372.75 o -12 3 1 654.48 516.42 282.75 o -11 3 1 8781.14 8681.16 501.63 o -10 3 1 16285.71 16330.51 1076.19 o -9 3 1 19297.00 19257.07 714.56 o -8 3 1 9175.13 8282.95 318.89 o -7 3 1 1025.93 903.46 139.71 o -6 3 1 658.46 650.62 147.22 o -5 3 1 4825.06 4743.24 243.58 o -4 3 1 49214.22 47520.53 1028.55 o -3 3 1 54794.20 56864.73 1175.61 o -2 3 1 8332.12 8779.82 238.00 o -1 3 1 4921.95 4904.65 146.37 o 0 3 1 388.06 364.65 63.64 o 1 3 1 737.82 671.86 100.56 o 2 3 1 1892.92 1919.56 129.35 o 3 3 1 29261.36 27968.15 853.60 o 4 3 1 31160.71 30759.97 748.73 o 5 3 1 6538.06 6308.31 294.91 o 6 3 1 10257.24 10228.21 761.31 o 7 3 1 9400.42 9214.89 331.12 o 8 3 1 467.12 707.35 167.16 o 9 3 1 298.19 123.70 203.45 o 10 3 1 1077.86 1246.26 284.79 o 11 3 1 6188.97 6820.17 594.36 o 12 3 1 4040.62 3555.96 475.07 o 13 3 1 4358.07 5036.58 561.85 o -14 4 1 8134.77 9215.06 747.20 o -13 4 1 15511.58 14350.73 878.11 o -12 4 1 12761.46 12514.44 625.89 o -11 4 1 1057.20 521.66 314.91 o -10 4 1 347.78 450.25 244.74 o -9 4 1 1324.85 1124.65 228.08 o -8 4 1 10601.10 10935.56 765.79 o -7 4 1 24127.57 25250.73 708.69 o -6 4 1 14747.46 14028.54 465.23 o -5 4 1 30851.43 30415.48 765.36 o -4 4 1 77491.71 82889.58 1707.13 o -3 4 1 7866.28 7831.86 297.86 o -2 4 1 310.80 317.42 87.98 o -1 4 1 2404.98 2276.95 124.34 o 0 4 1 8784.27 8620.09 350.09 o 1 4 1 40098.21 40291.91 616.98 o 2 4 1 43764.88 43493.63 712.96 o 3 4 1 22002.34 21588.17 589.96 o 4 4 1 256.39 326.49 140.18 o 5 4 1 1867.98 1931.46 193.28 o 6 4 1 1325.30 1352.23 180.34 o 7 4 1 14090.27 13817.10 872.12 o 8 4 1 36458.09 35579.54 992.16 o 9 4 1 17440.37 17206.85 645.81 o 10 4 1 5184.04 5511.30 408.83 o 11 4 1 507.98 579.16 344.86 o 12 4 1 1422.40 2173.63 455.04 o 13 4 1 6185.81 7588.19 671.39 o -13 5 1 749.37 1052.09 441.80 o -12 5 1 1718.41 2148.99 452.56 o -11 5 1 11820.37 11537.22 587.81 o -10 5 1 20262.64 18310.70 728.92 o -9 5 1 30964.26 28194.94 1636.03 o -8 5 1 27215.16 26910.70 1071.18 o -7 5 1 4207.53 4355.14 416.09 o -6 5 1 303.76 -37.39 143.47 o -5 5 1 1969.63 1894.77 203.05 o -4 5 1 37034.26 37395.95 793.57 o -3 5 1 34768.61 34214.78 1056.27 o -2 5 1 38677.90 39204.84 718.95 o -1 5 1 22874.29 22305.12 487.15 o 0 5 1 4776.18 4942.58 234.85 o 1 5 1 1309.09 1317.36 136.50 o 2 5 1 6651.34 6935.64 212.25 o 3 5 1 45795.44 46238.54 939.83 o 4 5 1 90202.82 90473.51 1903.73 o 5 5 1 39788.87 38520.77 1887.74 o 6 5 1 43884.84 39576.36 2061.88 o 7 5 1 19890.22 18050.38 1020.43 o 8 5 1 144.03 -23.55 277.65 o 9 5 1 3293.04 3888.44 337.35 o 10 5 1 2410.58 3257.99 452.89 o 11 5 1 9319.62 10597.49 1056.72 o 12 5 1 7785.29 8194.58 1160.69 o 13 5 1 3994.50 3595.10 540.96 o -13 6 1 6366.44 6243.91 657.10 o -12 6 1 7277.96 7419.21 653.67 o -11 6 1 1238.57 914.57 354.73 o -10 6 1 30.61 -135.74 285.37 o -9 6 1 494.61 752.96 711.84 o -8 6 1 6635.96 6912.82 547.19 o -7 6 1 17248.84 16686.26 818.66 o -6 6 1 21316.92 21305.16 899.41 o -5 6 1 58907.95 58024.39 1170.52 o -4 6 1 26193.29 25238.30 556.98 o -3 6 1 1398.67 1525.22 171.80 o -2 6 1 1031.86 1086.23 131.42 o -1 6 1 17674.81 16538.33 393.97 o 0 6 1 86111.70 84538.49 1318.39 o 1 6 1 109731.52 110591.60 1666.07 o 2 6 1 33954.62 34080.45 638.02 o 3 6 1 26736.42 24813.38 516.85 o 4 6 1 3431.71 3165.45 297.23 o 5 6 1 1337.32 1474.31 216.78 o 6 6 1 5993.69 6176.10 488.36 o 7 6 1 28983.37 29876.29 2685.28 o 8 6 1 25862.00 25651.57 1096.26 o 9 6 1 18443.67 18416.39 931.34 o 10 6 1 18409.36 18326.37 1001.80 o 11 6 1 2209.85 2464.89 536.15 o 12 6 1 1497.54 1632.47 446.72 o -12 7 1 1568.77 1023.73 408.18 o -11 7 1 15260.77 15532.29 936.46 o -10 7 1 16927.40 16766.45 923.82 o -9 7 1 18231.28 17118.31 946.14 o -8 7 1 16187.16 16575.72 875.53 o -7 7 1 2563.81 2109.36 380.00 o -6 7 1 0.52 523.03 309.30 o -5 7 1 8661.38 8282.40 429.62 o -4 7 1 32084.93 31307.90 764.67 o -3 7 1 14622.01 14117.82 413.16 o -2 7 1 28715.07 27620.92 582.19 o -1 7 1 74009.85 71376.50 1679.08 o 0 7 1 28853.07 29455.04 605.78 o 1 7 1 710.28 833.78 134.56 o 2 7 1 460.04 746.45 126.52 o 3 7 1 1855.46 1678.28 166.59 o 4 7 1 34658.81 33873.91 817.15 o 5 7 1 33545.50 33058.41 819.77 o 6 7 1 21645.72 21732.67 986.23 o 7 7 1 454.32 205.17 307.59 o 8 7 1 5685.49 6002.92 1594.83 o 9 7 1 4967.45 5322.66 567.61 o 10 7 1 12943.55 10978.71 775.73 o 11 7 1 20710.57 20392.12 1091.36 o -11 8 1 866.10 1239.94 442.20 o -10 8 1 693.90 443.17 348.60 o -9 8 1 631.01 580.94 387.08 o -8 8 1 4756.29 5311.76 1365.81 o -7 8 1 17603.52 16015.69 871.09 o -6 8 1 15857.02 16187.89 1540.40 o -5 8 1 22551.02 21109.85 1177.37 o -4 8 1 16940.23 16995.85 841.33 o -3 8 1 656.34 516.02 177.07 o -2 8 1 122.20 159.05 143.94 o -1 8 1 15059.25 14673.41 490.64 o 0 8 1 59999.04 59712.71 1054.25 o 1 8 1 36502.93 36848.21 802.79 o 2 8 1 8702.11 7997.48 340.95 o 3 8 1 10417.05 10505.44 597.61 o 4 8 1 2539.01 2088.35 233.34 o 5 8 1 151.83 134.87 314.61 o 6 8 1 3186.41 3363.48 452.59 o 7 8 1 13954.03 13466.01 805.14 o 8 8 1 6652.84 7419.51 640.68 o 9 8 1 5564.67 5217.51 607.01 o 10 8 1 9176.40 9553.20 751.38 o 11 8 1 3666.44 4179.91 573.08 o -10 9 1 2848.91 2901.26 536.81 o -9 9 1 6538.69 6192.94 633.57 o -8 9 1 5356.01 5756.61 585.53 o -7 9 1 684.47 843.76 352.45 o -6 9 1 7630.21 7742.50 897.09 o -5 9 1 6335.11 5846.54 556.09 o -4 9 1 9603.91 9262.19 789.08 o -3 9 1 10810.73 10473.12 691.93 o -2 9 1 11939.10 11481.82 476.77 o -1 9 1 12834.53 12826.96 489.06 o 0 9 1 6120.85 6229.10 335.51 o 1 9 1 447.05 746.36 199.86 o 2 9 1 312.96 398.31 182.65 o 3 9 1 7334.04 7451.34 447.58 o 4 9 1 16978.16 15511.34 825.82 o 5 9 1 11307.51 11786.56 745.94 o 6 9 1 20245.48 20744.56 2434.79 o 7 9 1 6443.70 6986.96 641.62 o 8 9 1 59.58 -152.52 314.63 o 9 9 1 873.96 1336.95 458.28 o 10 9 1 688.45 778.24 606.15 o -9 10 1 60.80 -439.99 599.78 o -8 10 1 7560.42 6950.16 661.52 o -7 10 1 15299.82 15096.00 920.67 o -6 10 1 7216.87 6748.59 625.44 o -5 10 1 6319.50 5785.28 599.06 o -4 10 1 7243.93 6704.31 590.28 o -3 10 1 1447.02 1365.76 289.70 o -2 10 1 295.40 144.88 256.51 o -1 10 1 2583.26 3050.08 529.58 o 0 10 1 3117.51 3069.61 304.13 o 1 10 1 3239.66 3644.15 293.72 o 2 10 1 1613.14 1684.98 255.50 o 3 10 1 1598.31 1743.60 374.62 o 4 10 1 41.93 152.94 461.11 o 5 10 1 8.80 -293.94 323.21 o 6 10 1 108.90 240.28 345.44 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