#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2215408.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_2215408_Fobs loop_ _publ_author_name 'Mulligan, Frank' 'Nichol, Gary S.' 'Hurst, Stephanie K.' _publ_section_title ; Bis(tetraphenylphosphonium) di-\m-iodido-bis[diiodidopalladate(II)] ; _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2558 _journal_volume 63 _journal_year 2007 _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 106.613 _cell_angle_gamma 90.000 _cell_length_a 12.8951 _cell_length_b 14.4427 _cell_length_c 13.9409 _exptl_crystal_F_000 1536.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file cf2142Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' exskh101 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 590.08 _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 3.05 -44.79 29.86 o 4 0 0 127214.23 127807.20 4395.34 o 6 0 0 116327.13 114056.12 2517.32 o 8 0 0 4342.18 4204.62 169.46 o 10 0 0 74165.38 75305.65 2042.67 o 12 0 0 2222.90 2267.60 258.87 o 14 0 0 27.32 -125.58 228.54 o 1 1 0 71157.90 75128.80 1423.38 o 2 1 0 5720.22 6298.70 144.79 o 3 1 0 4343.32 4489.21 158.22 o 4 1 0 1339.22 1448.95 59.07 o 5 1 0 302747.91 310739.47 4348.98 o 6 1 0 1334.78 1222.11 111.55 o 7 1 0 3950.51 3688.76 105.53 o 8 1 0 1595.15 1629.05 100.25 o 9 1 0 6596.50 6776.96 277.97 o 10 1 0 1170.64 1238.05 129.32 o 11 1 0 44327.41 44812.38 1238.67 o 12 1 0 3.60 -83.42 84.27 o 13 1 0 1119.04 679.95 227.69 o 14 1 0 41.10 -140.94 93.96 o 0 2 0 192471.84 256975.44 13249.02 o 1 2 0 19195.28 20799.69 521.36 o 2 2 0 892.51 1064.37 58.71 o 3 2 0 27629.65 28040.56 465.20 o 4 2 0 16665.75 15510.63 254.15 o 5 2 0 782.55 828.55 63.01 o 6 2 0 59121.08 59376.96 869.98 o 7 2 0 53.69 -12.51 40.91 o 8 2 0 1080.23 1126.99 111.08 o 9 2 0 2017.69 2179.06 208.11 o 10 2 0 38803.60 39677.57 996.59 o 11 2 0 4165.08 4038.81 210.29 o 12 2 0 2786.07 2928.83 205.07 o 13 2 0 247.66 52.45 91.82 o 14 2 0 374.89 -38.46 105.68 o 1 3 0 65788.05 73703.67 1128.85 o 2 3 0 19421.31 20093.93 485.09 o 3 3 0 1600.24 1585.01 81.36 o 4 3 0 14017.38 14136.73 230.57 o 5 3 0 62841.20 64975.10 1335.00 o 6 3 0 38610.07 36856.90 614.91 o 7 3 0 139.16 68.09 53.31 o 8 3 0 3680.26 3818.06 151.78 o 9 3 0 384.01 142.84 63.81 o 10 3 0 159.83 -0.90 69.88 o 11 3 0 11427.12 11640.62 366.86 o 12 3 0 5744.36 5705.65 254.75 o 13 3 0 18.59 -60.73 85.65 o 14 3 0 948.74 265.76 238.44 o 0 4 0 2513.79 2810.52 118.06 o 1 4 0 33806.46 39513.10 624.66 o 2 4 0 42.38 47.46 36.12 o 3 4 0 5802.31 5333.33 181.80 o 4 4 0 1802.78 1756.04 72.16 o 5 4 0 1339.67 1527.04 71.16 o 6 4 0 7259.06 7368.53 193.81 o 7 4 0 2.92 -63.01 42.01 o 8 4 0 2851.81 2910.00 136.44 o 9 4 0 5698.78 5546.69 194.26 o 10 4 0 2328.48 2510.99 172.39 o 11 4 0 9797.30 9490.00 395.49 o 12 4 0 53.85 -108.70 77.02 o 13 4 0 584.63 395.67 171.65 o 14 4 0 155.52 -33.49 115.18 o 1 5 0 11.03 16.75 35.01 o 2 5 0 1222.43 1161.92 63.57 o 3 5 0 15374.71 15453.24 289.79 o 4 5 0 4516.17 4317.49 130.36 o 5 5 0 8318.31 8090.44 202.32 o 6 5 0 21125.48 21026.71 374.90 o 7 5 0 394.21 295.10 76.93 o 8 5 0 8531.38 8576.87 235.74 o 9 5 0 664.80 713.28 106.68 o 10 5 0 1668.20 1893.28 162.30 o 11 5 0 49.86 -8.92 74.00 o 12 5 0 1788.62 1663.58 176.82 o 13 5 0 801.70 484.09 136.99 o 14 5 0 562.13 -49.22 168.59 o 0 6 0 49921.51 58042.28 1192.69 o 1 6 0 8891.53 9770.31 194.27 o 2 6 0 179.62 310.78 46.96 o 3 6 0 5614.90 5601.86 138.06 o 4 6 0 3515.27 3753.02 129.02 o 5 6 0 1971.33 2049.63 105.11 o 6 6 0 9604.65 9397.50 237.15 o 7 6 0 3524.94 3465.10 143.41 o 8 6 0 2697.38 2892.50 141.03 o 9 6 0 1087.67 1345.63 125.75 o 10 6 0 3889.36 3932.56 174.46 o 11 6 0 7019.43 6726.66 321.29 o 12 6 0 87.10 -37.45 104.67 o 13 6 0 1717.91 1526.82 177.84 o 1 7 0 7335.42 8797.25 185.75 o 2 7 0 1320.85 1658.47 81.49 o 3 7 0 555.58 458.49 59.52 o 4 7 0 6035.57 6293.67 184.49 o 5 7 0 29191.37 28541.73 555.43 o 6 7 0 553.42 597.99 83.97 o 7 7 0 125.53 51.22 71.08 o 8 7 0 282.63 307.11 89.14 o 9 7 0 19.12 32.07 80.16 o 10 7 0 1303.86 1361.94 133.61 o 11 7 0 4403.64 4700.99 226.74 o 12 7 0 268.04 144.25 114.81 o 13 7 0 89.65 -95.23 117.95 o 0 8 0 33820.17 35685.16 2374.62 o 1 8 0 60.56 135.11 51.44 o 2 8 0 1554.44 1695.90 87.88 o 3 8 0 455.84 548.83 82.11 o 4 8 0 2052.75 2410.98 116.61 o 5 8 0 204.14 95.46 62.05 o 6 8 0 8765.61 8935.11 241.70 o 7 8 0 15.27 -55.83 72.63 o 8 8 0 2710.94 2761.39 148.97 o 9 8 0 82.64 -67.46 76.48 o 10 8 0 6843.20 6911.70 233.70 o 11 8 0 139.05 84.90 91.41 o 12 8 0 476.58 394.08 123.80 o 13 8 0 878.82 420.89 206.83 o 1 9 0 221.06 245.84 56.66 o 2 9 0 2389.17 2725.26 110.87 o 3 9 0 1528.44 1594.40 107.40 o 4 9 0 2.52 -20.19 48.55 o 5 9 0 7678.63 7485.14 216.68 o 6 9 0 1980.48 2231.99 139.64 o 7 9 0 2596.16 2788.37 176.73 o 8 9 0 214.51 69.07 84.17 o 9 9 0 3746.88 3651.43 171.97 o 10 9 0 4.85 -0.26 85.23 o 11 9 0 2661.63 3063.56 181.01 o 12 9 0 1090.45 802.18 178.93 o 0 10 0 64.84 69.23 89.99 o 1 10 0 2157.45 2381.13 126.31 o 2 10 0 4025.08 4282.11 182.52 o 3 10 0 453.96 386.20 80.32 o 4 10 0 3792.82 3781.31 155.42 o 5 10 0 171.66 85.09 60.61 o 6 10 0 1248.84 1491.61 126.61 o 7 10 0 5707.01 5607.57 201.17 o 8 10 0 25.27 -92.22 82.02 o 9 10 0 274.54 288.90 100.87 o 10 10 0 290.26 315.05 104.44 o 11 10 0 1676.76 1793.92 160.43 o 1 11 0 12443.51 13835.74 331.48 o 2 11 0 4481.85 5316.75 265.27 o 3 11 0 2425.88 2690.02 162.88 o 4 11 0 4074.72 3991.38 192.01 o 5 11 0 1283.03 1213.33 119.85 o 6 11 0 6157.31 6069.19 210.41 o 7 11 0 8164.39 8305.42 256.00 o 8 11 0 2.20 -50.79 83.18 o 9 11 0 2632.41 2929.79 187.53 o 10 11 0 1902.88 2209.33 171.54 o 11 11 0 1955.35 1948.32 170.37 o 0 12 0 13883.35 15769.70 528.68 o 1 12 0 13091.94 14268.27 443.13 o 2 12 0 5400.67 5815.09 231.33 o 3 12 0 2450.92 2581.95 190.99 o 4 12 0 9775.41 9655.59 315.47 o 5 12 0 655.23 591.56 121.06 o 6 12 0 12086.08 11404.23 356.58 o 7 12 0 7840.72 7146.46 242.31 o 8 12 0 506.25 554.12 115.69 o 9 12 0 4288.11 4504.46 205.33 o 10 12 0 2192.74 2540.51 234.12 o 1 13 0 16915.58 17963.81 471.35 o 2 13 0 5042.16 5309.98 224.63 o 3 13 0 1160.53 1250.73 183.19 o 4 13 0 9730.67 10513.14 337.53 o 5 13 0 16007.56 15468.10 759.00 o 6 13 0 7706.42 7382.39 284.29 o 7 13 0 4605.72 4534.08 229.35 o 8 13 0 11.70 -127.20 94.09 o 9 13 0 966.39 958.41 163.10 o 0 14 0 25482.79 26343.12 806.75 o 1 14 0 13118.03 14308.55 415.04 o 2 14 0 2262.25 2899.21 190.04 o 3 14 0 486.73 615.35 123.27 o 4 14 0 6012.23 6087.71 318.34 o 5 14 0 531.36 644.23 139.83 o 6 14 0 17502.46 16839.42 483.75 o 7 14 0 601.96 640.36 144.12 o 8 14 0 401.84 221.53 153.27 o 1 15 0 9684.52 9771.34 333.69 o 2 15 0 21.15 -49.41 77.29 o 3 15 0 339.78 90.30 84.35 o 4 15 0 6719.60 6617.01 272.24 o 5 15 0 17841.49 16722.15 487.27 o 6 15 0 3016.59 3273.52 233.24 o 7 15 0 444.52 410.17 143.61 o 1 16 0 2588.46 2795.51 200.52 o 2 16 0 119.69 51.89 91.98 o 3 16 0 475.79 109.95 139.32 o 4 16 0 1233.37 1138.59 161.40 o 5 16 0 15.22 -146.60 97.74 o 1 17 0 1061.62 1140.57 157.26 o 2 17 0 0.22 -49.59 86.41 o -13 0 1 60.62 56.10 131.47 o -11 0 1 44117.15 47350.88 2790.97 o -9 0 1 22086.50 22147.88 669.06 o -7 0 1 1553.05 1479.50 108.84 o -5 0 1 234640.94 237969.61 4726.41 o -3 0 1 1053.65 1095.18 80.32 o -1 0 1 6211.14 4878.13 222.47 o 1 0 1 125272.91 123786.35 2741.79 o 3 0 1 224.64 178.56 54.15 o 5 0 1 44397.48 39615.37 1962.13 o 7 0 1 20.10 -13.28 75.43 o 9 0 1 10278.92 10751.48 405.06 o 11 0 1 20994.00 22125.53 1055.72 o 13 0 1 573.51 53.03 133.48 o -14 1 1 1150.35 1157.36 176.21 o -13 1 1 82.17 -16.25 89.15 o -12 1 1 486.09 203.93 111.51 o -11 1 1 0.67 -144.50 96.33 o -10 1 1 58757.23 58296.15 1095.76 o -9 1 1 3967.16 3833.02 161.17 o -8 1 1 769.89 801.64 82.59 o -7 1 1 1773.85 1935.47 110.22 o -6 1 1 26557.90 25846.73 532.72 o -5 1 1 7976.78 7551.04 165.69 o -4 1 1 53554.04 53636.01 849.72 o -3 1 1 6273.53 6714.99 136.43 o -2 1 1 4826.37 4978.72 148.39 o -1 1 1 6549.85 6354.56 131.05 o 0 1 1 92394.72 95917.99 1688.41 o 1 1 1 9522.78 9355.08 192.21 o 2 1 1 25437.12 26443.08 386.16 o 3 1 1 61.52 55.38 32.51 o 4 1 1 2956.32 2952.47 81.31 o 5 1 1 540.64 567.54 50.90 o 6 1 1 88312.91 89293.78 1290.29 o 7 1 1 9867.03 9579.02 207.00 o 8 1 1 164.68 203.35 66.33 o 9 1 1 345.28 229.35 84.87 o 10 1 1 23610.43 23519.65 584.81 o 11 1 1 6013.24 3616.13 343.82 o 12 1 1 21.44 -55.16 76.99 o 13 1 1 106.45 -100.25 75.45 o 14 1 1 721.67 16.31 107.46 o -14 2 1 1016.89 1164.01 179.55 o -13 2 1 19.84 -17.69 90.11 o -12 2 1 840.25 882.01 146.33 o -11 2 1 10664.65 10387.36 352.73 o -10 2 1 15153.73 14792.83 420.97 o -9 2 1 11582.26 10906.06 330.92 o -8 2 1 665.28 756.44 86.15 o -7 2 1 1636.25 1698.42 93.99 o -6 2 1 255.92 96.05 49.84 o -5 2 1 100449.82 100251.56 1557.69 o -4 2 1 88450.45 92234.38 1571.89 o -3 2 1 11953.01 12472.18 298.29 o -2 2 1 247.39 270.76 30.27 o -1 2 1 4838.00 5075.26 98.09 o 0 2 1 13796.58 15370.10 392.00 o 1 2 1 84063.39 85370.54 1429.36 o 2 2 1 54580.03 56275.64 824.57 o 3 2 1 16493.31 16528.88 257.72 o 4 2 1 1499.13 1490.74 60.42 o 5 2 1 42831.22 43457.36 643.34 o 6 2 1 58078.85 59175.46 942.31 o 7 2 1 4704.22 4978.26 136.53 o 8 2 1 35.97 -22.31 60.24 o 9 2 1 2310.01 2441.88 139.75 o 10 2 1 957.87 929.12 136.29 o 13 2 1 208.77 -18.61 80.96 o 14 2 1 180.34 -35.36 101.59 o -14 3 1 1610.84 1687.56 193.08 o -13 3 1 1588.63 1777.79 188.29 o -12 3 1 835.80 858.39 171.82 o -11 3 1 31.37 -13.24 74.25 o -10 3 1 31385.54 30414.11 722.92 o -9 3 1 24840.55 24446.94 511.41 o -8 3 1 3.03 -21.32 51.84 o -7 3 1 5278.93 4739.20 232.32 o -6 3 1 2937.74 2702.97 97.92 o -5 3 1 51591.61 51264.21 1067.78 o -4 3 1 25589.60 25815.88 431.31 o -3 3 1 19272.36 19275.38 333.75 o -2 3 1 4666.00 4737.66 122.27 o -1 3 1 9315.51 10549.62 278.75 o 0 3 1 111429.72 131284.27 1999.07 o 1 3 1 348189.72 375340.53 6727.60 o 2 3 1 1254.84 1463.22 60.18 o 3 3 1 17.90 -3.63 32.33 o 4 3 1 33.69 -6.05 33.19 o 5 3 1 13911.19 14039.01 255.67 o 6 3 1 10372.66 9740.06 186.38 o 7 3 1 76892.45 78866.68 1249.45 o 8 3 1 1851.59 2039.42 126.54 o 9 3 1 8.71 -2.79 60.76 o 10 3 1 8200.45 8197.36 316.91 o 12 3 1 451.40 22.80 78.36 o 13 3 1 85.04 -69.15 73.50 o 14 3 1 0.09 -131.49 87.66 o -14 4 1 5477.60 5860.42 284.54 o -13 4 1 74.98 -18.80 88.57 o -12 4 1 528.90 143.91 135.45 o -11 4 1 1.73 37.64 77.14 o -10 4 1 13746.20 13976.74 406.04 o -9 4 1 3392.21 3374.16 157.96 o -8 4 1 12.95 -25.32 52.64 o -7 4 1 191.29 61.45 46.97 o -6 4 1 80.80 118.16 44.57 o -5 4 1 12234.80 11526.10 256.59 o -4 4 1 107971.16 108754.28 1684.62 o -3 4 1 437.49 504.20 47.38 o -2 4 1 2667.03 2630.22 86.46 o -1 4 1 326.40 475.43 47.28 o 0 4 1 28721.20 33503.80 616.85 o 1 4 1 9655.70 10034.52 212.55 o 2 4 1 33632.61 35562.86 625.86 o 3 4 1 2958.72 3135.26 84.49 o 4 4 1 325.87 337.52 47.68 o 5 4 1 36741.88 36656.42 553.14 o 6 4 1 96108.92 96858.22 1394.35 o 7 4 1 3570.99 3528.37 138.48 o 8 4 1 69.25 41.67 55.44 o 9 4 1 9932.50 9558.00 264.30 o 10 4 1 1065.47 1406.91 146.66 o 13 4 1 56.72 -59.44 82.60 o -14 5 1 1991.27 2123.71 219.08 o -13 5 1 512.31 274.93 134.93 o -12 5 1 1.41 -96.04 105.37 o -11 5 1 12.68 -89.38 72.86 o -10 5 1 18.04 -55.00 64.40 o -9 5 1 26720.03 27081.41 559.60 o -8 5 1 109.57 34.15 51.60 o -7 5 1 6884.67 6804.70 197.06 o -6 5 1 782.97 855.03 84.04 o -5 5 1 13299.00 12833.02 282.78 o -4 5 1 3316.59 3725.80 122.03 o -3 5 1 167.89 199.12 42.47 o -2 5 1 11121.75 12325.84 273.14 o -1 5 1 1017.89 1193.45 64.32 o 0 5 1 1964.65 2178.55 66.09 o 1 5 1 121656.57 139614.89 2918.56 o 2 5 1 7201.58 8004.68 183.20 o 3 5 1 4305.38 4058.83 98.04 o 4 5 1 12813.20 13201.12 229.00 o 5 5 1 3487.58 3377.71 109.91 o 6 5 1 247.14 146.81 49.56 o 7 5 1 19886.95 19792.20 415.68 o 8 5 1 3257.58 3113.00 161.14 o 9 5 1 1223.84 1462.02 163.47 o 10 5 1 1761.14 1880.70 143.88 o 13 5 1 225.99 -72.64 84.45 o -14 6 1 3915.83 3989.26 247.13 o -13 6 1 1902.52 1932.50 204.03 o -12 6 1 683.62 566.74 138.95 o -11 6 1 4855.24 4509.36 220.10 o -10 6 1 3801.86 3682.45 170.79 o -9 6 1 2484.81 2562.71 146.64 o -8 6 1 803.66 822.01 102.03 o -7 6 1 12.49 -15.13 46.37 o -6 6 1 1966.84 1890.97 111.15 o -5 6 1 6637.13 6451.14 180.20 o -4 6 1 65587.82 66146.52 1167.55 o -3 6 1 1905.60 1846.64 82.46 o -2 6 1 16599.50 18520.72 363.55 o -1 6 1 2520.32 2765.15 94.43 o 0 6 1 2020.92 2369.33 72.06 o 1 6 1 20.13 8.08 36.79 o 2 6 1 524.04 499.75 53.73 o 3 6 1 119.40 212.14 49.01 o 4 6 1 2704.44 2648.46 112.54 o 5 6 1 8.89 20.12 37.26 o 6 6 1 23466.99 23363.44 418.74 o 7 6 1 10381.35 10031.99 257.92 o 8 6 1 2245.87 2275.85 137.79 o 9 6 1 4707.41 4331.16 176.72 o 10 6 1 31.16 -79.57 78.65 o 11 6 1 10.63 -105.82 94.15 o 13 6 1 1867.05 644.97 964.71 o -13 7 1 73.91 -74.11 116.38 o -12 7 1 26.33 14.20 107.19 o -11 7 1 1572.66 1781.15 173.87 o -10 7 1 6178.77 5865.22 212.75 o -9 7 1 5518.73 5683.00 203.47 o -8 7 1 5216.48 5305.18 205.51 o -7 7 1 1212.81 1365.41 114.05 o -6 7 1 2563.49 2542.41 125.81 o -5 7 1 481.15 518.30 76.01 o -4 7 1 914.48 1040.41 85.75 o -3 7 1 1298.26 1365.58 80.56 o -2 7 1 38.81 15.48 44.75 o -1 7 1 9416.85 10569.45 217.11 o 0 7 1 23847.62 29049.39 445.95 o 1 7 1 16221.47 18668.10 334.39 o 2 7 1 23484.33 25779.40 444.83 o 3 7 1 6147.80 5917.50 150.44 o 4 7 1 4608.29 4263.35 141.37 o 5 7 1 55.63 15.86 47.23 o 6 7 1 121.62 38.92 42.99 o 7 7 1 2379.43 2559.86 137.70 o 8 7 1 158.74 89.84 78.17 o 9 7 1 5.52 -106.53 71.02 o 10 7 1 23.89 87.30 82.23 o 11 7 1 1118.56 377.54 314.94 o 13 7 1 701.91 111.23 335.11 o -13 8 1 4787.47 4645.53 255.29 o -12 8 1 81.40 -59.18 107.43 o -11 8 1 945.06 1099.83 134.23 o -10 8 1 515.26 637.93 110.93 o -9 8 1 2452.37 2607.91 161.36 o -8 8 1 1073.63 1195.13 121.96 o -7 8 1 4913.12 4817.99 178.14 o -6 8 1 4544.34 4504.44 165.64 o -5 8 1 20981.57 21008.23 437.97 o -4 8 1 2309.48 2290.77 114.12 o -3 8 1 18423.57 18454.02 454.22 o -2 8 1 799.90 899.27 74.08 o -1 8 1 4964.76 5572.92 149.74 o 0 8 1 5795.88 6247.61 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