#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2207464.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_2207464_Fobs loop_ _publ_author_name 'Owen, Gareth R.' 'Haddow, Mairi F.' _publ_section_title ; trans-Chloromethyldipyridinepalladium(II) ; _journal_coeditor_code BV6036 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2651 _journal_page_last m2652 _journal_volume 61 _journal_year 2005 _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 109.503 _cell_angle_gamma 90.000 _cell_length_a 13.2867 _cell_length_b 11.9185 _cell_length_c 16.2352 _exptl_crystal_F_000 1248.00 _reflns_d_resolution_high 0.7705 _[local]_cod_data_source_file bv6036Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' gro069_m in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 583.58 _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 85359.56 83643.17 2945.04 o 4 0 0 10316.14 11153.76 421.13 o 6 0 0 85149.89 82380.38 1633.59 o 8 0 0 20757.58 20459.48 520.68 o 10 0 0 15968.29 16392.59 572.60 o 12 0 0 3750.12 3906.47 157.86 o 14 0 0 3073.43 3049.73 147.33 o 16 0 0 4867.68 4989.07 229.36 o 1 1 0 109276.55 92891.38 3934.16 o 3 1 0 22337.08 22733.94 427.34 o 5 1 0 16971.12 17852.30 290.54 o 7 1 0 74698.82 73929.05 1142.96 o 9 1 0 11038.30 11012.90 206.92 o 11 1 0 6584.96 6544.93 136.79 o 13 1 0 4660.67 4813.41 125.60 o 15 1 0 3387.59 3281.52 114.46 o 0 2 0 47177.66 45012.17 2132.92 o 2 2 0 4426.29 4192.00 76.53 o 4 2 0 34016.42 36114.55 512.58 o 6 2 0 32343.86 30808.09 487.17 o 8 2 0 28250.88 28932.27 455.27 o 10 2 0 24865.48 25036.09 452.17 o 12 2 0 361.99 375.06 36.31 o 14 2 0 4011.63 3946.24 112.39 o 16 2 0 8224.70 8326.25 277.13 o 1 3 0 88534.72 85580.87 1037.55 o 3 3 0 719.07 633.79 12.31 o 5 3 0 3966.13 3815.58 56.00 o 7 3 0 43186.99 43116.61 615.21 o 9 3 0 26954.05 27110.50 429.02 o 11 3 0 4848.61 4734.43 120.61 o 13 3 0 8405.97 8300.53 280.42 o 15 3 0 4256.43 4008.60 116.94 o 0 4 0 76453.72 71123.76 1221.82 o 2 4 0 18067.92 17843.87 236.18 o 4 4 0 4.94 10.67 6.37 o 6 4 0 64167.47 62906.21 767.43 o 8 4 0 22609.14 23183.01 372.39 o 10 4 0 9231.00 9049.93 225.22 o 12 4 0 30.85 33.19 19.91 o 14 4 0 3408.13 3389.38 101.17 o 1 5 0 112935.68 112436.13 1602.58 o 3 5 0 5156.26 5208.15 74.98 o 5 5 0 8189.73 8344.41 117.23 o 7 5 0 27054.41 26867.62 390.32 o 9 5 0 14079.04 14178.43 215.65 o 11 5 0 2767.03 2673.31 68.92 o 13 5 0 1783.05 1713.61 60.02 o 15 5 0 4196.70 4129.62 105.38 o 0 6 0 94806.70 95492.88 1641.52 o 2 6 0 32755.73 33466.50 411.96 o 4 6 0 86.01 125.06 13.29 o 6 6 0 17238.25 16217.37 224.18 o 8 6 0 24247.79 23670.18 348.56 o 10 6 0 9064.11 9115.87 147.20 o 12 6 0 99.35 64.01 19.69 o 14 6 0 4484.63 4276.56 105.16 o 1 7 0 17227.16 16753.28 211.84 o 3 7 0 11975.41 12571.37 172.95 o 5 7 0 897.67 943.68 23.47 o 7 7 0 15509.26 15177.65 228.95 o 9 7 0 12492.54 12957.66 201.11 o 11 7 0 957.80 997.23 57.33 o 13 7 0 295.81 287.38 27.46 o 0 8 0 18283.44 18651.27 334.31 o 2 8 0 18657.73 18955.79 256.66 o 4 8 0 43.41 59.69 11.73 o 6 8 0 2538.44 2490.18 51.14 o 8 8 0 14251.01 14744.68 225.97 o 10 8 0 4040.39 4142.35 79.78 o 12 8 0 484.79 474.35 31.94 o 1 9 0 19363.06 19544.58 265.69 o 3 9 0 936.16 999.28 37.35 o 5 9 0 9335.22 9464.23 137.40 o 7 9 0 11480.92 11217.80 177.95 o 9 9 0 13040.53 13294.86 209.40 o 11 9 0 661.38 651.00 61.46 o 13 9 0 664.11 681.67 63.68 o 0 10 0 6461.10 6513.22 152.62 o 2 10 0 13589.35 13643.02 191.60 o 4 10 0 735.44 784.41 24.95 o 6 10 0 2037.09 1997.26 51.80 o 8 10 0 16667.04 16368.81 276.17 o 10 10 0 1809.75 1860.47 55.49 o 12 10 0 58.68 69.27 30.34 o 1 11 0 6037.51 6165.79 114.43 o 3 11 0 3809.39 3817.32 70.87 o 5 11 0 1329.90 1298.52 40.85 o 7 11 0 3999.21 4015.92 136.39 o 9 11 0 7923.78 8074.59 153.12 o 11 11 0 490.60 547.69 35.71 o 0 12 0 5668.99 5545.80 159.40 o 2 12 0 9601.90 9647.30 182.09 o 4 12 0 1686.57 1562.64 44.62 o 6 12 0 910.65 917.52 38.47 o 8 12 0 8480.17 8635.17 161.95 o 10 12 0 603.98 602.85 40.97 o 1 13 0 7851.89 7799.16 152.95 o 3 13 0 1939.69 2032.62 56.48 o 5 13 0 1058.67 985.58 55.75 o 7 13 0 1559.14 1505.11 58.07 o 0 14 0 851.79 898.85 55.89 o 2 14 0 4821.83 4845.90 106.43 o 4 14 0 300.50 355.95 35.23 o 6 14 0 609.27 474.17 59.16 o 1 15 0 2610.29 2533.73 70.68 o 3 15 0 390.65 414.79 31.94 o -15 1 1 16.16 1.83 31.09 o -13 1 1 406.86 445.81 59.03 o -11 1 1 3.97 -0.35 13.65 o -9 1 1 32.71 12.41 11.84 o -7 1 1 1492.72 1676.97 39.25 o -5 1 1 8792.20 9519.43 218.71 o -3 1 1 4144.29 4326.95 118.79 o -1 1 1 1988.85 1929.54 40.11 o 1 1 1 8228.26 8031.57 126.24 o 3 1 1 32631.89 34560.95 536.65 o 5 1 1 1541.42 1754.68 43.81 o 7 1 1 1917.85 2245.90 43.88 o 9 1 1 91.07 73.83 19.78 o 11 1 1 89.50 115.09 17.99 o 13 1 1 25.28 21.92 21.32 o 15 1 1 113.57 139.61 64.90 o -16 2 1 1.08 -16.62 27.24 o -14 2 1 507.58 440.42 36.03 o -12 2 1 372.32 368.35 27.45 o -10 2 1 3.58 -3.04 12.64 o -8 2 1 3383.81 3608.67 66.82 o -6 2 1 3748.78 4168.03 73.05 o -4 2 1 180.14 193.27 8.03 o -2 2 1 3836.05 4071.65 71.70 o 0 2 1 203.32 241.35 5.80 o 2 2 1 22278.30 24237.83 296.81 o 4 2 1 13639.10 14292.15 204.44 o 6 2 1 1502.46 1500.37 39.37 o 8 2 1 255.49 324.80 23.26 o 10 2 1 3607.30 3496.37 79.45 o 12 2 1 9.85 10.95 20.58 o 14 2 1 1761.06 1688.59 65.92 o -15 3 1 731.98 696.51 48.54 o -13 3 1 106.81 148.32 24.79 o -11 3 1 419.02 425.88 31.05 o -9 3 1 5392.27 5665.92 100.67 o -7 3 1 921.52 960.61 36.88 o -5 3 1 4408.74 4651.36 63.33 o -3 3 1 1284.76 1309.74 22.93 o -1 3 1 1.75 -0.67 3.49 o 1 3 1 5308.04 5670.43 77.72 o 3 3 1 637.03 634.03 12.32 o 5 3 1 200.57 226.21 9.68 o 7 3 1 10461.41 10784.06 162.49 o 9 3 1 1960.48 1974.46 50.55 o 11 3 1 813.50 842.30 39.51 o 13 3 1 289.50 291.30 34.38 o 15 3 1 220.59 256.94 41.39 o -14 4 1 47.59 113.99 78.70 o -12 4 1 103.92 147.03 23.40 o -10 4 1 1007.78 1032.58 43.38 o -8 4 1 903.93 933.31 28.07 o -6 4 1 2315.44 2331.78 49.35 o -4 4 1 48.38 44.88 7.47 o -2 4 1 9666.80 9712.93 123.36 o 0 4 1 18.96 50.25 7.51 o 2 4 1 16734.01 17325.59 202.25 o 4 4 1 495.16 348.38 9.70 o 6 4 1 1011.56 1117.65 20.83 o 8 4 1 13583.44 13720.19 227.27 o 10 4 1 0.95 4.40 17.38 o 12 4 1 154.15 161.64 27.41 o 14 4 1 2385.79 2371.17 81.77 o -15 5 1 745.94 645.58 39.48 o -13 5 1 2492.46 2525.08 77.55 o -11 5 1 293.72 305.99 23.92 o -9 5 1 4284.58 4100.67 73.44 o -7 5 1 1683.20 1737.83 37.62 o -5 5 1 122.18 122.70 8.85 o -3 5 1 22733.70 23512.10 311.40 o -1 5 1 615.74 645.77 19.48 o 1 5 1 19493.42 21002.77 259.93 o 3 5 1 102.02 67.71 5.25 o 5 5 1 3825.43 3651.02 64.06 o 7 5 1 5430.04 5328.80 88.22 o 9 5 1 222.13 259.79 21.67 o 11 5 1 22.74 16.75 16.87 o 13 5 1 327.21 274.72 27.27 o 15 5 1 1917.00 1794.51 69.09 o -14 6 1 295.17 300.59 36.80 o -12 6 1 511.45 522.64 31.85 o -10 6 1 179.75 174.30 20.11 o -8 6 1 33.95 36.86 10.71 o -6 6 1 496.07 445.55 18.79 o -4 6 1 1383.57 1653.72 45.91 o -2 6 1 15493.94 15618.92 196.94 o 0 6 1 990.65 1068.38 21.38 o 2 6 1 1394.70 1353.23 24.51 o 4 6 1 16163.92 16562.91 223.37 o 6 6 1 32.77 29.15 10.46 o 8 6 1 9401.51 9255.79 146.25 o 10 6 1 749.82 717.07 39.31 o 12 6 1 132.25 151.03 21.55 o 14 6 1 2548.61 2615.26 80.85 o -13 7 1 2270.67 2247.00 67.48 o -11 7 1 47.63 33.20 17.30 o -9 7 1 8048.83 8217.73 134.74 o -7 7 1 179.73 180.81 14.23 o -5 7 1 883.23 851.22 23.16 o -3 7 1 11302.51 11298.81 157.02 o -1 7 1 415.38 416.77 14.21 o 1 7 1 5546.55 5548.85 76.34 o 3 7 1 2663.36 2737.34 45.85 o 5 7 1 1266.07 1331.01 28.24 o 7 7 1 1396.71 1402.79 39.90 o 9 7 1 84.28 103.02 15.52 o 11 7 1 518.17 441.88 27.29 o 13 7 1 776.40 751.94 38.33 o -14 8 1 0.74 -35.39 59.22 o -12 8 1 61.20 80.85 28.19 o -10 8 1 3385.42 3440.69 69.18 o -8 8 1 8455.99 8424.63 127.74 o -6 8 1 165.74 180.94 15.59 o -4 8 1 496.59 514.32 19.22 o -2 8 1 12198.66 12470.87 173.04 o 0 8 1 341.48 395.31 26.39 o 2 8 1 2715.62 3004.30 55.50 o 4 8 1 11345.55 11617.33 162.75 o 6 8 1 3946.39 3954.89 66.76 o 8 8 1 7755.83 7775.63 128.14 o 10 8 1 2448.43 2463.64 56.53 o 12 8 1 133.60 98.08 24.22 o -13 9 1 1301.35 1406.95 65.38 o -11 9 1 129.38 126.48 21.33 o -9 9 1 4244.93 4359.19 91.54 o -7 9 1 187.70 168.19 19.93 o -5 9 1 1404.70 1329.28 38.59 o -3 9 1 7345.60 7341.52 154.78 o -1 9 1 2876.14 2995.51 52.64 o 1 9 1 4198.15 4227.58 107.41 o 3 9 1 1068.57 1114.52 27.77 o 5 9 1 2879.41 2822.14 59.18 o 7 9 1 5477.89 5546.97 97.27 o 9 9 1 1533.29 1534.24 59.97 o 11 9 1 203.72 213.22 25.16 o -12 10 1 2045.05 1934.89 83.66 o -10 10 1 3421.67 3476.18 81.58 o -8 10 1 531.92 579.33 30.92 o -6 10 1 1192.67 1145.44 40.80 o -4 10 1 1290.46 1388.88 35.59 o -2 10 1 6899.67 7023.34 106.31 o 0 10 1 1823.23 1867.17 46.76 o 2 10 1 1187.38 1235.18 30.91 o 4 10 1 2461.68 2580.35 49.14 o 6 10 1 301.62 316.76 21.34 o 8 10 1 4035.35 3939.20 77.52 o 10 10 1 44.94 22.74 21.36 o 12 10 1 126.96 102.96 44.38 o -11 11 1 1809.62 1737.11 96.59 o -9 11 1 3618.75 3468.87 89.17 o -7 11 1 181.23 181.30 21.24 o -5 11 1 2206.30 2019.38 46.96 o -3 11 1 7558.79 7343.72 121.26 o -1 11 1 3043.68 3210.69 66.04 o 1 11 1 951.87 971.80 30.60 o 3 11 1 1348.37 1382.68 47.04 o 5 11 1 5329.18 5336.45 103.90 o 7 11 1 5277.19 5252.33 105.47 o 9 11 1 637.99 629.06 32.21 o 11 11 1 281.72 300.51 65.87 o -10 12 1 1407.22 1606.49 60.35 o -8 12 1 1441.78 1445.60 66.37 o -6 12 1 77.81 76.99 27.34 o -4 12 1 3915.37 3628.98 71.14 o -2 12 1 8380.84 8304.61 146.62 o 0 12 1 3137.92 3087.35 71.25 o 2 12 1 231.87 229.46 19.58 o 4 12 1 2771.66 2795.62 64.01 o 6 12 1 3901.88 3932.80 95.99 o 8 12 1 1129.42 1061.65 63.38 o -9 13 1 3781.91 4050.04 94.63 o -7 13 1 1022.39 1167.00 54.99 o -5 13 1 640.64 582.80 36.07 o -3 13 1 3649.07 3859.48 87.94 o -1 13 1 7144.31 6909.24 138.00 o 1 13 1 369.87 352.98 36.26 o 3 13 1 1448.68 1601.59 49.50 o 5 13 1 2936.50 2885.45 85.19 o 7 13 1 2132.99 2250.53 91.74 o -6 14 1 200.21 227.90 35.26 o -4 14 1 3100.17 3118.66 81.60 o -2 14 1 3598.01 3784.94 97.06 o 0 14 1 2188.50 2234.98 61.88 o 2 14 1 175.79 120.80 32.02 o 4 14 1 2209.62 2220.39 75.07 o 6 14 1 5337.35 5632.35 184.33 o -3 15 1 1401.13 1230.94 47.69 o -1 15 1 3904.13 4118.10 97.36 o 1 15 1 309.84 340.59 30.89 o 3 15 1 63.30 36.23 30.59 o -16 0 2 917.59 808.98 74.21 o -14 0 2 1351.00 1364.58 87.16 o -12 0 2 22291.65 22107.02 578.43 o -10 0 2 8097.53 8476.63 235.62 o -8 0 2 426.93 426.34 29.51 o -6 0 2 30694.25 30378.12 608.44 o -4 0 2 58328.91 56247.25 1391.86 o -2 0 2 132958.80 105924.42 3740.52 o 0 0 2 16.65 -11.33 11.33 o 2 0 2 166188.41 148679.63 4413.63 o 4 0 2 29579.09 29011.30 578.21 o 6 0 2 20910.21 19560.21 395.01 o 8 0 2 220.24 234.33 45.20 o 10 0 2 1549.56 1584.81 85.27 o 12 0 2 17884.01 18270.44 481.88 o 14 0 2 1144.26 1257.99 90.13 o -15 1 2 1620.38 1712.07 67.72 o -13 1 2 5243.77 5134.68 138.37 o -11 1 2 21521.81 21389.54 393.24 o -9 1 2 3.84 32.76 12.11 o -7 1 2 492.21 545.00 18.41 o -5 1 2 137657.13 129461.26 2865.40 o -3 1 2 31038.98 29517.67 418.81 o -1 1 2 48367.84 48328.63 680.16 o 1 1 2 24136.18 24210.92 521.64 o 3 1 2 31496.79 30130.40 490.27 o 5 1 2 113477.05 110310.76 1551.80 o 7 1 2 675.58 745.08 22.55 o 9 1 2 9.77 -5.39 15.31 o 11 1 2 9690.63 9932.80 332.73 o 13 1 2 5602.47 5560.34 142.64 o 15 1 2 2245.35 1985.11 86.31 o -16 2 2 750.88 671.33 48.72 o -14 2 2 4581.31 4564.35 184.26 o -12 2 2 29728.54 29010.24 926.87 o -10 2 2 8490.30 8592.79 169.72 o -8 2 2 74.26 57.99 9.07 o -6 2 2 44098.71 44579.14 944.18 o -4 2 2 49746.35 47640.92 1097.07 o -2 2 2 13311.21 12596.27 194.36 o 0 2 2 184.13 217.91 7.29 o 2 2 2 15295.60 14903.27 213.10 o 4 2 2 35573.50 34497.44 489.68 o 6 2 2 57142.36 56884.59 805.04 o 8 2 2 395.07 407.05 18.64 o 10 2 2 8145.57 8177.90 160.27 o 12 2 2 26590.67 26171.70 847.85 o 14 2 2 2160.74 2071.44 73.87 o -15 3 2 5434.61 5078.16 227.01 o -13 3 2 14439.19 13668.59 307.53 o -11 3 2 34572.89 34784.00 993.46 o -9 3 2 1250.50 1361.62 34.81 o -7 3 2 4174.21 4416.47 78.86 o -5 3 2 72973.84 70302.98 855.51 o -3 3 2 13322.91 12283.46 154.65 o -1 3 2 24638.21 25390.29 331.21 o 1 3 2 35099.04 34875.84 425.21 o 3 3 2 18091.47 17770.42 219.12 o 5 3 2 45478.80 44392.29 896.59 o 7 3 2 5171.92 5160.72 83.80 o 9 3 2 1246.95 1266.14 39.20 o 11 3 2 34460.36 32699.90 908.40 o 13 3 2 12435.06 11899.38 459.52 o 15 3 2 876.21 880.98 50.32 o -16 4 2 0.88 9.10 28.84 o -14 4 2 1980.33 1879.38 69.41 o -12 4 2 17667.95 17316.65 379.14 o -10 4 2 9041.90 8911.12 276.53 o -8 4 2 1556.24 1631.64 36.06 o -6 4 2 24935.62 25097.65 380.89 o -4 4 2 67095.77 65751.50 972.02 o -2 4 2 28917.72 28700.91 352.42 o 0 4 2 330.15 411.05 23.47 o 2 4 2 28911.93 29092.28 335.46 o 4 4 2 49778.51 48916.30 596.45 o 6 4 2 18675.42 18129.97 227.17 o 8 4 2 1488.94 1500.54 81.39 o 10 4 2 1583.68 1579.85 53.43 o 12 4 2 11231.21 10865.70 249.28 o 14 4 2 4036.53 3790.02 137.42 o -15 5 2 407.83 440.46 33.04 o -13 5 2 5358.36 5270.01 119.89 o -11 5 2 17878.74 17327.79 324.65 o -9 5 2 4827.79 4805.66 83.44 o -7 5 2 221.29 190.72 13.22 o -5 5 2 35968.05 36110.24 475.70 o -3 5 2 60989.52 62366.50 813.18 o -1 5 2 24799.72 25580.61 364.97 o 1 5 2 25913.13 27668.98 340.54 o 3 5 2 40455.87 39900.59 523.63 o 5 5 2 28460.90 27416.40 338.51 o 7 5 2 948.44 1065.48 34.23 o 9 5 2 2311.77 2402.24 50.25 o 11 5 2 7315.47 7237.64 149.77 o 13 5 2 4404.51 4629.25 150.57 o -14 6 2 3543.01 3462.44 91.20 o -12 6 2 8918.12 8809.60 187.85 o -10 6 2 4647.01 4726.55 84.67 o -8 6 2 143.77 163.69 14.46 o -6 6 2 19329.49 19313.62 261.88 o -4 6 2 41852.71 42561.08 560.11 o -2 6 2 29607.41 29354.43 362.58 o 0 6 2 1307.33 1378.34 34.63 o 2 6 2 26134.57 26573.52 328.15 o 4 6 2 48460.85 49687.75 574.61 o 6 6 2 20604.68 21225.97 315.67 o 8 6 2 283.15 329.96 18.04 o 10 6 2 6291.70 6290.78 121.36 o 12 6 2 10423.41 9810.29 298.03 o 14 6 2 1299.38 1258.37 51.32 o -13 7 2 5638.38 5715.13 153.86 o -11 7 2 7222.94 7226.43 138.94 o -9 7 2 2572.05 2636.40 55.62 o -7 7 2 7225.02 7186.80 117.90 o -5 7 2 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