#------------------------------------------------------------------------------ #$Date: 2013-02-22 12:27:16 +0200 (Fri, 22 Feb 2013) $ #$Revision: 74188 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/66/2236652.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_2236652_Fobs loop_ _publ_author_name 'Adrian, Rafael A.' 'Quintela, Brayan' 'Powell, Douglas R.' 'Ng, Seik Weng' 'Tiekink, Edward R. T.' _publ_section_title ; cis-(2,2'-Bipyridine-\k^2^N,N')bis(isonicotinamide-\kN^1^)palladium(II) bis(hexafluoridophosphate) ; _journal_coeditor_code SU2513 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1390 _journal_page_last m1391 _journal_volume 68 _journal_year 2012 _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 95.269 _cell_angle_gamma 90.000 _cell_length_a 22.5920 _cell_length_b 13.8299 _cell_length_c 17.9092 _exptl_crystal_F_000 3152.00 _reflns_d_resolution_high 0.8214 _[local]_cod_data_source_file su2513Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 1257.13 _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 2 0 0 46062.98 56448.79 425.63 o 4 0 0 57481.95 59745.92 502.96 o 6 0 0 13452.99 14274.26 294.11 o 8 0 0 2520.47 1961.96 203.68 o 10 0 0 82594.62 82795.48 1111.32 o 12 0 0 46175.90 48855.82 1448.98 o 14 0 0 4065.49 3204.01 679.76 o 16 0 0 14120.58 12482.63 1833.82 o 18 0 0 357.91 232.41 343.40 o 20 0 0 16221.93 14171.36 857.76 o 22 0 0 11371.09 8311.79 5356.72 o 24 0 0 12828.57 13832.21 947.25 o 26 0 0 2061.43 1996.41 464.90 o 1 1 0 16159.33 24567.20 219.99 o 3 1 0 163973.81 149440.88 654.35 o 5 1 0 61659.59 60001.84 425.87 o 7 1 0 67300.37 62254.72 499.17 o 9 1 0 67669.71 73565.87 616.43 o 11 1 0 41837.21 40894.09 658.79 o 13 1 0 4638.55 4008.28 478.10 o 15 1 0 16502.30 17640.09 1021.26 o 17 1 0 799.74 645.84 427.25 o 19 1 0 5084.69 6391.88 430.40 o 21 1 0 17473.51 18741.44 601.99 o 23 1 0 1981.38 2265.71 305.99 o 25 1 0 795.91 313.48 304.15 o 0 2 0 895.27 716.58 93.66 o 2 2 0 50789.19 52827.38 374.07 o 4 2 0 2858.01 2749.68 121.17 o 6 2 0 110152.47 110501.69 707.94 o 8 2 0 71918.85 74572.07 648.07 o 10 2 0 19697.90 18256.35 412.41 o 12 2 0 43999.36 43654.03 916.20 o 14 2 0 13425.98 13005.83 1261.15 o 16 2 0 16155.32 15509.47 1193.63 o 18 2 0 20687.33 21042.07 905.55 o 20 2 0 203.07 797.66 261.84 o 22 2 0 697.31 632.10 262.27 o 24 2 0 9557.66 9337.12 457.61 o 26 2 0 1806.09 1427.08 243.40 o 1 3 0 33905.91 34008.04 358.95 o 3 3 0 406.22 619.69 87.40 o 5 3 0 1651.97 1921.28 130.89 o 7 3 0 8268.46 7998.76 260.66 o 9 3 0 38880.75 36802.09 561.80 o 11 3 0 9185.17 7959.82 480.86 o 13 3 0 223.49 -75.85 350.58 o 15 3 0 27294.11 26262.56 1400.67 o 17 3 0 15597.31 16847.71 549.32 o 19 3 0 1141.72 1068.20 244.45 o 21 3 0 936.67 1350.97 394.83 o 23 3 0 1279.07 1463.00 283.93 o 25 3 0 611.30 493.25 195.06 o 0 4 0 56916.18 63643.06 811.01 o 2 4 0 4258.18 4857.82 202.23 o 4 4 0 1631.92 1512.06 142.29 o 6 4 0 9515.79 10508.27 328.82 o 8 4 0 341.14 1364.24 212.49 o 10 4 0 8519.43 8480.96 481.02 o 12 4 0 15474.17 13979.95 741.15 o 14 4 0 5855.60 4335.90 731.60 o 16 4 0 522.57 691.21 522.49 o 18 4 0 7851.76 8124.24 461.47 o 20 4 0 11016.80 11092.33 487.82 o 22 4 0 618.54 545.46 257.44 o 24 4 0 2298.19 2342.88 243.05 o 26 4 0 164.22 184.64 151.12 o 1 5 0 18078.71 16251.96 352.83 o 3 5 0 293.36 227.71 136.51 o 5 5 0 14763.84 16766.27 497.23 o 7 5 0 506.63 1277.64 211.96 o 9 5 0 13595.29 12261.22 487.46 o 11 5 0 7030.91 7540.10 588.08 o 13 5 0 440.89 1329.13 528.60 o 15 5 0 5602.95 5843.65 518.76 o 17 5 0 1953.65 2095.81 285.62 o 19 5 0 1470.80 1343.16 276.11 o 21 5 0 2029.67 1712.59 258.88 o 23 5 0 323.84 419.80 185.71 o 25 5 0 307.76 260.30 151.88 o 0 6 0 950.94 1369.33 282.19 o 2 6 0 21582.86 18859.04 584.35 o 4 6 0 464.98 756.88 198.66 o 6 6 0 2294.19 2147.04 251.71 o 8 6 0 596.43 633.62 228.35 o 10 6 0 29.78 -265.54 274.81 o 12 6 0 4.39 822.23 480.56 o 14 6 0 1402.86 1005.52 264.29 o 16 6 0 4.30 153.81 218.10 o 18 6 0 1389.67 1921.56 301.21 o 20 6 0 1285.43 1729.22 264.88 o 22 6 0 329.59 407.48 168.85 o 24 6 0 391.33 290.38 143.30 o 1 7 0 5929.01 4971.23 385.75 o 3 7 0 3017.50 3060.48 332.74 o 5 7 0 3119.45 3551.94 313.10 o 7 7 0 626.74 760.50 255.46 o 9 7 0 309.88 162.05 414.92 o 11 7 0 3237.32 2120.61 613.30 o 13 7 0 10050.21 9418.25 452.57 o 15 7 0 1419.99 1672.95 366.40 o 17 7 0 1393.11 1852.89 279.30 o 19 7 0 2400.52 2186.34 304.70 o 21 7 0 28.01 149.97 152.83 o 23 7 0 12.97 105.63 127.04 o 0 8 0 14988.58 12349.31 1252.89 o 2 8 0 11491.85 10518.50 638.33 o 4 8 0 282.09 755.35 470.90 o 6 8 0 6852.57 7482.07 532.10 o 8 8 0 2802.96 3093.32 443.68 o 10 8 0 1129.78 775.62 576.19 o 12 8 0 4728.30 5673.49 377.02 o 14 8 0 7325.70 8186.97 442.42 o 16 8 0 611.61 1024.25 239.63 o 18 8 0 1553.91 1928.69 233.96 o 20 8 0 819.77 814.88 174.24 o 22 8 0 92.76 294.12 131.85 o 24 8 0 82.05 134.03 143.00 o 1 9 0 22.89 138.34 365.17 o 3 9 0 11488.15 11890.03 848.98 o 5 9 0 10328.86 10163.24 799.58 o 7 9 0 2412.85 3596.48 649.13 o 9 9 0 1857.22 2725.61 573.02 o 11 9 0 5166.52 4960.25 364.97 o 13 9 0 289.55 324.85 222.26 o 15 9 0 6059.64 6848.98 412.33 o 17 9 0 867.45 888.87 190.83 o 19 9 0 2284.49 2272.49 210.41 o 21 9 0 1784.45 1206.40 154.59 o 23 9 0 254.37 9.73 160.37 o 0 10 0 34406.10 34682.28 2090.13 o 2 10 0 1693.29 1202.84 550.58 o 4 10 0 8463.52 9190.62 426.79 o 6 10 0 9354.98 10171.25 425.85 o 8 10 0 5811.68 6509.24 352.43 o 10 10 0 266.24 303.46 249.56 o 12 10 0 1070.07 1688.88 242.02 o 14 10 0 351.30 396.55 205.85 o 16 10 0 1074.17 1554.55 207.75 o 18 10 0 2277.63 2353.07 205.34 o 20 10 0 1930.46 2332.71 174.54 o 1 11 0 10006.07 9924.68 432.79 o 3 11 0 16480.35 15136.84 494.89 o 5 11 0 6017.24 6935.40 389.22 o 7 11 0 47.01 88.36 216.19 o 9 11 0 6001.12 7282.48 328.59 o 11 11 0 101.16 157.16 205.45 o 13 11 0 2783.98 3093.15 268.74 o 15 11 0 4919.36 4263.23 284.32 o 17 11 0 1103.16 967.97 174.06 o 19 11 0 714.25 573.72 137.09 o 0 12 0 5456.09 6036.17 657.16 o 2 12 0 3937.12 5149.21 331.40 o 4 12 0 4303.95 3562.95 288.27 o 6 12 0 21572.57 20006.65 465.67 o 8 12 0 4544.86 3816.97 275.75 o 10 12 0 56.44 -109.15 200.93 o 12 12 0 3907.77 3580.69 260.79 o 14 12 0 2594.97 1812.19 494.20 o 16 12 0 1552.16 1085.28 237.05 o 18 12 0 5633.70 4779.93 244.31 o 1 13 0 106.86 113.10 150.79 o 3 13 0 6266.46 6162.49 332.18 o 5 13 0 7679.80 7726.09 343.99 o 7 13 0 6571.37 7469.11 320.40 o 9 13 0 13017.44 12479.08 409.61 o 11 13 0 1152.33 1212.03 196.11 o 13 13 0 520.31 162.68 154.27 o 15 13 0 6488.18 6125.63 328.62 o 17 13 0 1720.80 1336.39 330.98 o 0 14 0 8278.09 8291.26 383.72 o 2 14 0 1618.09 1716.25 170.16 o 4 14 0 4551.67 4397.46 223.61 o 6 14 0 5676.08 4741.41 236.67 o 8 14 0 1779.06 1625.37 153.86 o 10 14 0 1491.96 1329.27 153.26 o 12 14 0 6284.30 5818.27 374.86 o 14 14 0 625.49 558.74 276.82 o 1 15 0 4073.55 4246.81 191.75 o 3 15 0 2935.28 3319.06 176.98 o 5 15 0 308.93 456.82 117.68 o 7 15 0 299.08 535.54 113.37 o 9 15 0 4094.63 4891.70 238.81 o 11 15 0 724.24 494.52 150.91 o 0 16 0 2322.83 2010.61 174.19 o 2 16 0 454.50 546.80 91.54 o 4 16 0 779.64 921.13 101.75 o 6 16 0 2177.84 1924.45 132.98 o 8 16 0 124.17 171.30 95.60 o -25 1 1 117.28 -274.85 274.85 o -23 1 1 450.89 60.40 317.29 o -21 1 1 729.63 1644.32 306.37 o -19 1 1 755.62 1364.39 302.85 o -17 1 1 8878.19 8550.58 593.30 o -15 1 1 2333.04 2333.15 573.52 o -13 1 1 137.49 186.51 309.95 o -11 1 1 4085.70 4413.24 278.38 o -9 1 1 2544.00 3446.83 170.45 o -7 1 1 3320.61 4467.03 162.36 o -5 1 1 86849.94 81907.73 494.30 o -3 1 1 158503.81 163122.27 654.38 o -1 1 1 6188.45 6072.85 105.64 o 1 1 1 1130.67 1513.23 67.80 o 3 1 1 2986.14 4050.86 111.95 o 5 1 1 240164.72 231164.81 1893.99 o 7 1 1 973.16 1212.02 109.86 o 9 1 1 17921.20 19727.52 510.78 o 11 1 1 7396.64 6738.13 322.84 o 13 1 1 4582.15 4134.80 515.58 o 15 1 1 1558.54 763.27 540.07 o 17 1 1 1003.19 942.51 576.44 o 19 1 1 2410.86 3417.38 345.33 o 21 1 1 2662.01 3850.08 361.46 o 23 1 1 9.97 -116.03 291.68 o 25 1 1 4.69 301.61 236.69 o -26 2 1 2172.00 1776.35 316.00 o -24 2 1 4135.49 3966.08 369.62 o -22 2 1 97.04 235.99 284.41 o -20 2 1 958.14 678.75 248.84 o -18 2 1 183.34 470.97 246.64 o -16 2 1 1043.13 1212.85 1389.09 o -14 2 1 22115.95 22490.12 1357.02 o -12 2 1 11046.04 10528.94 638.81 o -10 2 1 19164.58 21506.31 426.89 o -8 2 1 13185.81 12929.89 277.88 o -6 2 1 2501.07 1674.39 116.00 o -4 2 1 8694.22 7340.12 159.63 o -2 2 1 64392.82 65841.44 478.85 o 0 2 1 111447.63 103257.69 555.06 o 2 2 1 16.18 145.13 63.40 o 4 2 1 74545.29 71557.06 511.51 o 6 2 1 563.21 602.35 94.45 o 8 2 1 23533.23 25092.11 406.40 o 10 2 1 8909.26 9943.57 422.98 o 12 2 1 22542.08 21403.45 569.45 o 14 2 1 5601.63 5285.06 592.41 o 16 2 1 19034.63 18649.43 1336.20 o 18 2 1 4896.70 5266.91 410.00 o 20 2 1 83.34 271.13 239.36 o 22 2 1 7944.76 7822.80 444.41 o 24 2 1 2168.43 1979.69 230.04 o 26 2 1 19.34 -182.01 182.01 o -25 3 1 57.69 41.64 196.88 o -23 3 1 1299.22 2551.55 327.92 o -21 3 1 14306.21 14542.23 535.76 o -19 3 1 615.19 794.56 261.50 o -17 3 1 15214.81 14341.40 528.06 o -15 3 1 110.68 482.61 561.37 o -13 3 1 19083.63 18487.49 1060.94 o -11 3 1 14514.07 17637.59 579.26 o -9 3 1 202.85 483.09 159.04 o -7 3 1 2506.96 2643.54 166.30 o -5 3 1 122699.40 106198.65 732.70 o -3 3 1 869.35 935.03 88.50 o -1 3 1 143165.00 126603.17 737.57 o 1 3 1 17602.37 20342.79 287.95 o 3 3 1 101819.63 88480.62 663.53 o 5 3 1 13619.18 13247.64 287.20 o 7 3 1 9873.12 11121.90 305.11 o 9 3 1 40678.53 45353.31 682.19 o 11 3 1 1772.99 2194.16 252.83 o 13 3 1 3191.08 2620.16 408.75 o 15 3 1 13350.68 12566.31 1450.86 o 17 3 1 13271.58 12839.72 488.11 o 19 3 1 8923.83 7935.84 482.51 o 21 3 1 5940.36 6705.84 517.49 o 23 3 1 30.29 -5.41 178.21 o 25 3 1 4406.47 3578.48 335.91 o -26 4 1 4904.26 4440.10 313.84 o -24 4 1 2323.27 2426.40 282.51 o -22 4 1 4206.19 4952.70 362.27 o -20 4 1 6713.82 8012.25 453.13 o -18 4 1 9982.55 10626.29 491.26 o -16 4 1 4744.66 3863.60 327.05 o -14 4 1 12235.98 12210.94 1007.04 o -12 4 1 57031.88 55145.37 1646.60 o -10 4 1 4276.21 4214.16 333.77 o -8 4 1 59661.01 58447.87 808.36 o -6 4 1 296.01 987.95 241.54 o -4 4 1 1135.44 917.89 116.37 o -2 4 1 87657.93 83150.02 686.52 o 0 4 1 2662.79 3517.56 176.38 o 2 4 1 54991.36 50875.27 485.84 o 4 4 1 24499.39 25565.51 418.93 o 6 4 1 12826.64 12928.85 386.26 o 8 4 1 5958.04 7029.13 359.10 o 10 4 1 8713.94 9336.86 519.18 o 12 4 1 9712.38 9142.57 633.12 o 14 4 1 2672.40 2739.18 539.59 o 16 4 1 9033.43 9884.57 496.01 o 18 4 1 865.26 1421.06 259.42 o 20 4 1 25.21 509.13 238.96 o 22 4 1 6320.23 5425.18 377.39 o 24 4 1 2298.39 2331.49 237.26 o 26 4 1 1039.07 965.94 203.14 o -25 5 1 1496.79 1140.62 173.55 o -23 5 1 10002.25 9007.32 374.63 o -21 5 1 2038.37 2343.86 280.13 o -19 5 1 1076.30 1192.36 256.04 o -17 5 1 16019.95 16096.95 555.83 o -15 5 1 47035.11 46434.13 905.63 o -13 5 1 442.59 1080.01 495.90 o -11 5 1 17542.10 16394.87 818.56 o -9 5 1 21562.84 23589.57 603.61 o -7 5 1 550.50 733.90 205.83 o -5 5 1 97088.62 98377.22 1047.02 o -3 5 1 3050.46 5353.49 265.94 o -1 5 1 3194.61 5979.38 263.51 o 1 5 1 49710.31 46846.98 569.12 o 3 5 1 58047.83 55949.74 675.18 o 5 5 1 4133.97 4555.15 257.15 o 7 5 1 56605.80 59823.33 889.42 o 9 5 1 12275.16 12411.70 547.72 o 11 5 1 14145.90 14546.43 662.02 o 13 5 1 11434.51 12133.42 954.58 o 15 5 1 8560.08 8842.19 440.36 o 17 5 1 317.06 403.22 239.28 o 19 5 1 4749.98 6041.37 480.30 o 21 5 1 2900.81 2824.41 264.06 o 23 5 1 1427.72 1703.36 219.73 o 25 5 1 3431.74 3126.35 217.68 o -24 6 1 1250.35 1125.84 212.69 o -22 6 1 4349.31 3687.42 289.32 o -20 6 1 11334.10 11091.75 465.04 o -18 6 1 4493.46 4881.40 375.84 o -16 6 1 25.59 -66.68 207.70 o -14 6 1 40086.22 37083.37 707.23 o -12 6 1 15273.90 14934.84 990.03 o -10 6 1 2989.20 3212.15 424.98 o -8 6 1 37492.39 39536.03 782.61 o -6 6 1 28174.53 30741.24 722.06 o -4 6 1 618.51 723.63 209.48 o -2 6 1 126099.23 128666.07 1172.55 o 0 6 1 62559.11 74376.90 1029.79 o 2 6 1 38488.83 39613.11 627.14 o 4 6 1 72876.96 71868.09 964.59 o 6 6 1 25847.82 25457.67 625.18 o 8 6 1 6336.51 6982.91 437.09 o 10 6 1 28350.91 29547.11 874.58 o 12 6 1 18121.61 16376.28 969.75 o 14 6 1 97.92 629.93 241.92 o 16 6 1 5564.83 6138.46 421.01 o 18 6 1 4815.64 5295.24 338.06 o 20 6 1 86.23 235.40 181.92 o 22 6 1 5486.33 6213.54 292.80 o 24 6 1 349.57 408.48 142.27 o -23 7 1 4094.77 3944.58 231.55 o -21 7 1 5463.17 5645.24 326.69 o -19 7 1 2855.56 3020.84 298.76 o -17 7 1 17360.18 18945.40 564.44 o -15 7 1 973.55 943.79 240.01 o -13 7 1 1512.27 1684.90 452.38 o -11 7 1 11889.36 12098.93 804.49 o -9 7 1 35483.03 30912.42 914.30 o -7 7 1 1378.02 2167.04 287.72 o -5 7 1 39018.26 38360.65 773.82 o -3 7 1 28742.88 32598.97 702.83 o -1 7 1 452.66 287.13 257.85 o 1 7 1 96517.08 102762.10 1374.90 o 3 7 1 42233.34 43416.38 949.33 o 5 7 1 329.88 512.26 256.90 o 7 7 1 32388.16 32013.63 861.04 o 9 7 1 13700.06 12307.19 702.92 o 11 7 1 1989.71 2402.61 556.49 o 13 7 1 32317.16 32387.86 783.02 o 15 7 1 13064.09 13753.56 453.38 o 17 7 1 3416.92 3369.01 287.05 o 19 7 1 4875.28 5173.24 314.56 o 21 7 1 4108.33 4166.97 261.99 o 23 7 1 57.70 -11.42 124.95 o -24 8 1 1951.22 1682.73 187.35 o -22 8 1 97.45 116.00 128.16 o -20 8 1 6293.93 6569.20 339.57 o -18 8 1 3508.58 3926.43 325.28 o -16 8 1 2806.18 2523.59 294.83 o -14 8 1 8775.66 8319.21 445.34 o -12 8 1 2453.16 2190.43 366.68 o -10 8 1 9632.37 8041.33 953.92 o -8 8 1 69809.65 66514.52 1850.40 o -6 8 1 29814.39 33494.82 898.35 o -4 8 1 11985.84 11968.87 628.43 o -2 8 1 26106.92 24135.80 815.32 o 0 8 1 5833.33 6147.56 492.39 o 2 8 1 2467.86 1924.73 380.28 o 4 8 1 23156.71 21375.90 807.52 o 6 8 1 14758.90 15050.46 692.66 o 8 8 1 531.40 1120.33 383.94 o 10 8 1 12982.55 13555.00 766.65 o 12 8 1 10265.71 10258.99 361.65 o 14 8 1 1247.44 1485.45 233.94 o 16 8 1 21286.72 21492.37 510.44 o 18 8 1 2513.51 2541.79 246.56 o 20 8 1 1302.22 962.01 211.84 o 22 8 1 6656.54 5797.48 237.89 o -23 9 1 2244.02 2794.88 262.76 o -21 9 1 1371.92 1431.42 161.70 o -19 9 1 94.77 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