#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2200277.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_2200277_Fobs loop_ _publ_author_name 'Batsanov, Andrei S.' 'Howard, Judith A. K.' 'Robertson, Graham S.' 'Kilner, Melvin' _publ_section_title ; Solvent-free [1,2-bis(diphenylphosphino)ethane-P,P']diiodopalladium(II) ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m235 _journal_page_last m236 _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 105.510 _cell_angle_gamma 90.000 _cell_length_a 9.4650 _cell_length_b 19.8210 _cell_length_c 14.2080 _exptl_crystal_F_000 1448.00 _reflns_d_resolution_high 0.7696 _[local]_cod_data_source_file bt6044Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 97srv110 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 433.08 _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 43575.41 42470.87 636.09 o 4 0 0 329.77 734.28 43.73 o 6 0 0 5344.89 5388.30 197.08 o 8 0 0 76978.39 70582.98 6792.73 o 10 0 0 1411.56 2170.43 350.31 o 1 1 0 5463.23 5179.92 172.70 o 2 1 0 2881.39 3252.14 110.77 o 3 1 0 1216.40 1396.51 44.21 o 4 1 0 3591.91 3656.96 65.04 o 5 1 0 43.68 105.83 32.02 o 6 1 0 12050.34 12058.66 199.37 o 7 1 0 4465.97 4393.54 237.97 o 8 1 0 6331.33 6559.01 511.44 o 9 1 0 1874.40 1811.34 320.44 o 10 1 0 110.26 204.94 170.90 o 11 1 0 524.34 773.44 284.90 o 0 2 0 44689.47 46197.75 2493.07 o 1 2 0 7162.97 7828.99 255.21 o 2 2 0 36247.32 37925.79 1020.75 o 3 2 0 102817.33 99290.09 1183.28 o 4 2 0 4952.11 5297.52 164.40 o 5 2 0 48659.34 45371.91 615.64 o 6 2 0 1412.35 1379.79 135.23 o 7 2 0 1109.89 1342.91 115.51 o 8 2 0 7216.16 7216.98 372.67 o 9 2 0 36.58 532.23 143.17 o 10 2 0 426.07 365.16 176.72 o 11 2 0 7226.49 7741.17 399.95 o 1 3 0 2054.09 2298.34 72.71 o 2 3 0 37396.85 37126.61 744.78 o 3 3 0 17405.72 17535.14 249.12 o 4 3 0 12290.09 11445.04 149.25 o 5 3 0 6901.32 6905.77 128.98 o 6 3 0 21821.96 21165.18 367.32 o 7 3 0 230.83 409.40 50.39 o 8 3 0 98.09 34.73 79.02 o 9 3 0 1584.42 1859.62 288.36 o 10 3 0 5677.26 6031.39 500.94 o 11 3 0 4017.08 4923.32 337.39 o 0 4 0 183.22 529.38 45.48 o 1 4 0 3932.99 4159.79 69.85 o 2 4 0 3036.38 3191.87 112.21 o 3 4 0 2402.86 2669.04 50.15 o 4 4 0 716.49 900.42 34.07 o 5 4 0 17480.28 17802.18 267.75 o 6 4 0 45.59 27.96 75.38 o 7 4 0 786.62 770.75 79.65 o 8 4 0 4297.60 4488.24 374.55 o 9 4 0 4436.64 4329.20 252.16 o 10 4 0 353.38 51.87 537.10 o 11 4 0 104.56 385.82 205.11 o 1 5 0 103526.89 102179.94 1837.97 o 2 5 0 535.02 773.10 67.94 o 3 5 0 36217.05 34248.43 824.23 o 4 5 0 59486.71 60139.79 1286.08 o 5 5 0 39537.29 37699.93 534.62 o 6 5 0 114.93 106.52 44.28 o 7 5 0 19707.75 19433.73 314.58 o 8 5 0 69.03 166.61 72.59 o 9 5 0 7130.51 7691.44 339.99 o 10 5 0 488.69 88.09 260.38 o 11 5 0 5712.13 5405.26 339.57 o 0 6 0 9293.40 9262.12 223.25 o 1 6 0 5195.31 5694.11 104.49 o 2 6 0 28776.22 28443.26 509.60 o 3 6 0 296.41 468.76 31.59 o 4 6 0 440.50 497.22 56.65 o 5 6 0 1671.54 2009.62 71.06 o 6 6 0 13474.42 13817.98 574.10 o 7 6 0 2598.16 2489.01 112.88 o 8 6 0 420.16 465.56 112.52 o 9 6 0 3459.34 3492.58 184.28 o 10 6 0 761.37 609.37 191.57 o 11 6 0 326.34 251.48 211.95 o 1 7 0 70772.64 71141.95 757.39 o 2 7 0 42802.05 40038.29 441.26 o 3 7 0 629.15 589.80 35.67 o 4 7 0 675.29 678.27 56.95 o 5 7 0 1796.37 1783.28 61.75 o 6 7 0 16377.28 15927.23 542.30 o 7 7 0 11756.90 12108.97 651.99 o 8 7 0 0.58 -2.97 88.33 o 9 7 0 5710.72 5115.17 330.40 o 10 7 0 13294.29 13510.26 1145.59 o 11 7 0 17.49 768.37 207.64 o 0 8 0 2136.29 2582.10 122.01 o 1 8 0 9135.61 9564.54 237.28 o 2 8 0 18883.42 19420.49 403.07 o 3 8 0 18797.64 17585.92 377.50 o 4 8 0 594.24 805.82 86.56 o 5 8 0 15222.02 14647.58 373.82 o 6 8 0 8678.05 8552.73 165.00 o 7 8 0 9587.39 9642.10 220.59 o 8 8 0 906.18 841.05 167.12 o 9 8 0 727.69 610.38 317.31 o 10 8 0 1452.36 1824.06 312.26 o 11 8 0 3146.57 3170.04 292.90 o 1 9 0 11161.22 13432.95 338.83 o 2 9 0 2724.15 2951.83 94.83 o 3 9 0 15267.03 15922.51 226.98 o 4 9 0 337.90 192.27 58.51 o 5 9 0 11594.50 11211.92 532.78 o 6 9 0 2560.78 2827.73 114.26 o 7 9 0 280.76 528.77 104.39 o 8 9 0 224.14 100.36 108.12 o 9 9 0 598.75 1064.92 214.62 o 10 9 0 482.44 687.19 215.41 o 11 9 0 1506.72 1130.06 304.09 o 0 10 0 32980.38 32630.61 674.20 o 1 10 0 37497.93 35963.21 454.89 o 2 10 0 17957.01 18063.39 289.23 o 3 10 0 7906.60 7583.52 121.20 o 4 10 0 395.39 408.98 79.70 o 5 10 0 8377.90 8148.35 380.72 o 6 10 0 8885.37 8750.70 436.15 o 7 10 0 22486.09 21934.33 622.92 o 8 10 0 11361.46 11536.90 423.88 o 9 10 0 6395.95 6710.33 695.02 o 10 10 0 1384.18 2217.24 246.77 o 1 11 0 30826.17 31604.11 408.23 o 2 11 0 16754.56 17451.31 291.30 o 3 11 0 168.54 124.43 57.16 o 4 11 0 15.10 -106.66 71.11 o 5 11 0 29.37 287.03 61.15 o 6 11 0 306.36 263.77 211.51 o 7 11 0 2142.87 2163.17 186.00 o 8 11 0 773.29 902.67 149.06 o 9 11 0 3160.42 3141.41 261.26 o 10 11 0 1868.83 1690.39 240.57 o 0 12 0 10195.90 10231.55 286.13 o 1 12 0 127.88 61.92 49.59 o 2 12 0 38438.31 38047.29 822.70 o 3 12 0 4957.90 4792.93 96.31 o 4 12 0 23.46 -31.68 93.80 o 5 12 0 3152.96 2807.76 225.12 o 6 12 0 32160.28 33287.54 527.73 o 7 12 0 2800.51 2688.33 237.38 o 8 12 0 1041.08 1048.73 221.50 o 9 12 0 125.00 267.93 169.94 o 10 12 0 5706.38 5366.58 580.19 o 1 13 0 24230.38 24870.00 395.59 o 2 13 0 215.83 498.20 74.26 o 3 13 0 34.27 83.27 55.11 o 4 13 0 23443.61 24343.73 568.82 o 5 13 0 2101.77 2272.94 113.62 o 6 13 0 2081.45 1709.09 112.73 o 7 13 0 7997.32 8427.36 392.92 o 8 13 0 24.58 73.26 154.25 o 9 13 0 2999.62 3362.49 207.51 o 10 13 0 420.91 168.01 180.85 o 0 14 0 461.54 488.08 136.48 o 1 14 0 7754.24 7948.19 182.41 o 2 14 0 10287.00 11276.85 261.48 o 3 14 0 2662.24 2412.35 130.11 o 4 14 0 248.49 -77.66 106.86 o 5 14 0 317.95 -47.19 182.07 o 6 14 0 2221.66 2577.72 394.34 o 7 14 0 2144.91 2253.00 250.31 o 8 14 0 1289.94 1270.22 234.28 o 9 14 0 2635.74 2996.30 406.92 o 1 15 0 4407.61 4657.19 149.15 o 2 15 0 1175.07 1033.17 112.43 o 3 15 0 722.55 1007.92 81.10 o 4 15 0 49717.83 49911.30 1300.94 o 5 15 0 911.00 962.59 193.08 o 6 15 0 5280.72 5345.69 346.54 o 7 15 0 2294.43 1982.01 351.57 o 8 15 0 380.06 660.46 849.37 o 9 15 0 2696.75 3201.28 255.82 o 0 16 0 12398.73 11992.51 344.60 o 1 16 0 2151.84 2169.54 181.74 o 2 16 0 3065.01 3157.10 124.01 o 3 16 0 2485.76 2455.51 172.48 o 4 16 0 159.50 151.03 108.78 o 5 16 0 1562.47 2041.43 186.13 o 6 16 0 989.16 1758.50 197.31 o 7 16 0 4063.17 3667.22 555.97 o 8 16 0 1174.31 1563.42 282.70 o 9 16 0 70.55 -81.02 518.55 o 1 17 0 17364.83 17547.41 323.78 o 2 17 0 43.64 113.52 64.62 o 3 17 0 4148.27 4142.03 230.30 o 4 17 0 273.21 284.27 145.28 o 5 17 0 422.23 411.40 344.97 o 6 17 0 1688.49 1770.70 189.90 o 7 17 0 11757.45 12799.23 593.08 o 8 17 0 945.28 947.37 227.36 o 0 18 0 23828.03 23309.44 1355.34 o 1 18 0 1749.43 2003.71 178.47 o 2 18 0 4765.65 4949.81 146.97 o 3 18 0 557.95 651.86 487.10 o 4 18 0 684.01 425.33 294.34 o 5 18 0 726.44 887.44 154.94 o 6 18 0 1500.60 1452.63 182.07 o 7 18 0 5037.45 5687.22 332.07 o 8 18 0 8176.38 7864.69 963.83 o 1 19 0 873.91 943.53 92.54 o 2 19 0 360.59 332.70 74.75 o 3 19 0 159.10 258.41 619.81 o 4 19 0 10708.33 10505.60 578.30 o 5 19 0 5.83 -94.15 115.42 o 6 19 0 1361.09 1043.77 169.88 o 7 19 0 342.56 720.12 177.46 o 8 19 0 500.67 27.41 768.86 o 0 20 0 9211.03 9104.21 378.93 o 1 20 0 3269.71 2989.58 169.94 o 2 20 0 2182.26 2338.46 190.26 o 3 20 0 7226.62 7770.60 594.02 o 4 20 0 56.45 103.07 147.09 o 5 20 0 11682.05 11857.76 427.81 o 6 20 0 2658.57 2531.86 233.63 o 7 20 0 3000.55 2619.47 277.99 o 1 21 0 2007.12 2210.52 200.17 o 2 21 0 1423.48 1398.31 101.76 o 3 21 0 3966.06 3892.23 379.87 o 4 21 0 2.09 24.70 160.63 o 5 21 0 1010.97 810.31 548.11 o 6 21 0 870.15 663.69 548.11 o 0 22 0 2179.50 2844.46 306.29 o 1 22 0 5342.38 5056.72 197.03 o 2 22 0 6797.31 7003.45 244.74 o 3 22 0 1564.74 1413.42 599.68 o 4 22 0 0.68 28.52 139.92 o 5 22 0 4144.24 4148.67 284.56 o 6 22 0 3995.24 4334.62 874.84 o 1 23 0 4319.69 4420.15 166.01 o 2 23 0 0.32 49.69 478.96 o 3 23 0 3662.30 3972.33 768.55 o 4 23 0 224.68 227.19 150.38 o 5 23 0 4207.77 3207.47 261.29 o 0 24 0 3626.01 3183.02 224.08 o 1 24 0 3707.09 3615.50 161.77 o 2 24 0 53.54 -305.83 231.13 o 3 24 0 506.07 338.51 200.00 o 4 24 0 100.71 -9.27 461.32 o 1 25 0 962.20 1125.97 219.94 o 2 25 0 5781.97 6209.49 339.71 o -11 0 1 690.96 -27.04 250.94 o -9 0 1 13252.87 13030.75 630.81 o -7 0 1 1884.48 2041.48 127.93 o -5 0 1 7308.26 6697.59 149.96 o -3 0 1 4825.77 6289.15 226.10 o -1 0 1 131559.80 126746.33 4221.69 o 1 0 1 28166.91 29723.51 540.49 o 3 0 1 48513.47 47168.27 869.17 o 5 0 1 1102.16 948.60 59.47 o 7 0 1 35863.52 34263.62 729.62 o 9 0 1 645.50 742.76 218.24 o 11 0 1 1933.70 2302.50 394.97 o -12 1 1 2898.21 2793.46 480.19 o -11 1 1 497.48 255.18 174.36 o -10 1 1 1262.39 1599.75 224.20 o -9 1 1 15133.63 15284.65 1539.93 o -8 1 1 3.65 124.90 203.46 o -7 1 1 27857.09 26077.57 500.65 o -6 1 1 5447.49 5449.75 98.20 o -5 1 1 69.25 87.38 27.85 o -4 1 1 45653.80 44091.99 740.56 o -3 1 1 7174.75 7784.42 166.70 o -2 1 1 3112.12 3068.69 94.18 o -1 1 1 11137.25 11486.00 320.05 o 0 1 1 61.54 79.62 12.53 o 1 1 1 38326.06 37791.80 688.64 o 2 1 1 54835.36 54598.04 700.47 o 3 1 1 400.05 456.71 54.86 o 4 1 1 18219.99 17374.20 290.19 o 5 1 1 5942.69 5871.36 151.84 o 6 1 1 3791.04 4155.98 162.33 o 7 1 1 1494.81 1422.13 134.53 o 8 1 1 470.55 360.71 86.97 o 9 1 1 16237.05 16657.36 904.71 o 10 1 1 588.23 806.44 245.60 o 11 1 1 167.10 -579.97 511.32 o -11 2 1 1828.61 1085.21 325.47 o -10 2 1 330.86 287.22 216.67 o -9 2 1 11142.80 11566.16 419.99 o -8 2 1 21040.41 20898.69 1010.24 o -7 2 1 62.20 147.50 42.58 o -6 2 1 639.61 800.54 63.71 o -5 2 1 15057.96 15702.46 276.90 o -4 2 1 4191.66 4431.08 86.45 o -3 2 1 22358.99 22233.87 394.14 o -2 2 1 1998.00 2880.87 83.31 o -1 2 1 26710.72 29494.62 686.80 o 0 2 1 70823.66 67078.32 2104.05 o 1 2 1 205.07 200.55 26.67 o 2 2 1 19352.38 21515.61 1072.64 o 3 2 1 28019.54 27393.41 907.78 o 4 2 1 29378.11 28398.07 503.82 o 5 2 1 2145.10 2443.21 118.88 o 6 2 1 598.34 576.72 99.81 o 7 2 1 17194.59 17827.02 307.12 o 8 2 1 14669.44 14756.37 519.69 o 9 2 1 10.89 434.30 138.53 o 10 2 1 1458.42 1654.26 198.29 o 11 2 1 212.83 -39.43 187.71 o -11 3 1 633.72 1107.52 282.07 o -10 3 1 115.92 42.92 242.14 o -9 3 1 223.52 106.26 139.78 o -8 3 1 1621.56 1455.20 180.56 o -7 3 1 146.25 162.00 45.32 o -6 3 1 73.80 150.70 71.14 o -5 3 1 904.71 892.36 38.41 o -4 3 1 87882.78 83333.22 2243.03 o -3 3 1 18289.42 17237.54 327.16 o -2 3 1 2261.76 2194.36 43.12 o -1 3 1 15586.75 16147.01 356.12 o 0 3 1 3510.08 3718.07 134.81 o 1 3 1 2261.22 2805.47 114.78 o 2 3 1 13090.77 14592.94 260.47 o 3 3 1 1917.35 1843.14 63.94 o 4 3 1 54714.72 51842.43 628.75 o 5 3 1 53069.11 51150.60 729.23 o 6 3 1 660.38 679.76 68.88 o 7 3 1 5921.02 6024.60 266.42 o 8 3 1 953.01 766.77 161.46 o 9 3 1 164.64 397.48 177.04 o 10 3 1 1430.87 524.97 167.65 o 11 3 1 2027.30 2154.92 372.33 o -11 4 1 9485.14 11077.22 652.51 o -10 4 1 4168.94 4934.90 292.16 o -9 4 1 799.68 694.15 169.34 o -8 4 1 882.59 817.60 147.97 o -7 4 1 18.55 -65.87 185.85 o -6 4 1 24146.02 22842.63 626.70 o -5 4 1 39432.58 37254.23 1095.99 o -4 4 1 5523.18 5659.77 155.07 o -3 4 1 120680.65 117589.18 2668.12 o -2 4 1 714.02 668.52 45.66 o -1 4 1 854.82 1287.97 69.80 o 0 4 1 10.59 107.79 25.42 o 1 4 1 35872.69 34553.52 1507.98 o 2 4 1 51321.09 49291.82 1316.56 o 3 4 1 36230.64 33848.29 1381.31 o 4 4 1 14378.80 14627.33 244.50 o 5 4 1 52330.07 51505.19 932.45 o 6 4 1 4125.14 4073.79 119.35 o 7 4 1 185.52 342.50 60.79 o 8 4 1 41.21 -105.31 109.48 o 9 4 1 16.15 545.74 213.72 o 10 4 1 6347.31 5883.91 312.13 o 11 4 1 2266.06 2757.30 292.74 o -11 5 1 2322.77 2036.37 243.03 o -10 5 1 478.09 197.70 244.34 o -9 5 1 595.55 260.97 163.18 o -8 5 1 1832.63 1850.08 147.88 o -7 5 1 762.79 608.58 80.52 o -6 5 1 18205.29 17743.60 262.90 o -5 5 1 7126.48 7011.13 162.02 o -4 5 1 11795.77 12640.61 190.51 o -3 5 1 13958.38 14909.23 232.59 o -2 5 1 867.47 1101.69 47.80 o -1 5 1 556.95 508.98 43.35 o 0 5 1 1290.82 1127.90 42.15 o 1 5 1 364.11 495.06 89.71 o 2 5 1 64044.58 58341.01 4553.43 o 3 5 1 54308.04 53760.75 1332.44 o 4 5 1 2042.78 2327.76 95.71 o 5 5 1 52.09 40.96 56.47 o 6 5 1 18.70 56.73 69.04 o 7 5 1 3712.82 3890.98 112.63 o 8 5 1 3778.60 4115.15 176.69 o 9 5 1 450.54 77.01 271.81 o 10 5 1 11676.15 12717.22 462.28 o 11 5 1 5538.49 6443.98 1301.88 o -11 6 1 301.28 503.35 198.83 o -10 6 1 7113.82 7041.39 333.65 o -9 6 1 2237.67 2059.96 202.37 o -8 6 1 15954.00 14911.42 923.48 o -7 6 1 4853.60 4972.67 187.44 o -6 6 1 23654.76 23058.64 351.40 o -5 6 1 912.83 1205.65 53.15 o -4 6 1 711.13 629.85 51.33 o -3 6 1 123.27 344.64 61.78 o -2 6 1 34698.75 34772.44 596.70 o -1 6 1 22687.71 24186.00 437.23 o 0 6 1 51483.84 49535.42 1037.23 o 1 6 1 10854.70 11177.72 381.09 o 2 6 1 71089.63 68830.18 2332.79 o 3 6 1 2339.53 1989.04 104.23 o 4 6 1 9938.97 10300.47 283.85 o 5 6 1 321.81 293.90 59.39 o 6 6 1 4891.49 4805.17 145.96 o 7 6 1 1429.20 1372.75 88.76 o 8 6 1 7878.51 8066.04 241.17 o 9 6 1 4045.07 3869.71 282.67 o 10 6 1 5375.67 5689.03 317.84 o 11 6 1 1244.71 1886.54 482.39 o -11 7 1 5729.53 5652.83 626.73 o -10 7 1 4167.69 4009.18 281.87 o -9 7 1 1001.81 1200.16 149.32 o -8 7 1 3997.79 3830.16 146.62 o -7 7 1 1172.54 1208.06 141.94 o -6 7 1 2273.36 2419.35 138.85 o -5 7 1 19664.16 19178.19 558.83 o -4 7 1 6916.33 7220.64 128.93 o -3 7 1 28294.00 27900.17 381.85 o -2 7 1 15114.31 15566.14 189.86 o -1 7 1 18258.18 18025.20 240.11 o 0 7 1 4329.69 4154.07 121.28 o 1 7 1 211.61 442.01 35.02 o 2 7 1 9804.71 10973.42 288.25 o 3 7 1 14470.37 13902.30 572.54 o 4 7 1 822.42 808.25 103.72 o 5 7 1 23667.02 21933.36 700.04 o 6 7 1 13011.22 12627.41 211.06 o 7 7 1 7795.94 7723.27 213.13 o 8 7 1 4723.69 4608.95 164.41 o 9 7 1 415.62 354.18 111.24 o 10 7 1 42.99 379.77 172.59 o 11 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