#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/27/2202718.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_2202718_Fobs loop_ _publ_author_name 'Sui-Seng, Christine' 'Rochon, Fernande D.' 'Zargarian, Davit' _publ_section_title ; trans-Dichlorobis(3,4-lutidine-\kN)palladium(II) ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1065 _journal_page_last m1066 _journal_volume 59 _journal_year 2003 _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 99.338 _cell_angle_gamma 90.000 _cell_length_a 8.2331 _cell_length_b 7.0910 _cell_length_c 13.5417 _exptl_crystal_F_000 392.00 _reflns_d_resolution_high 0.7570 _[local]_cod_data_source_file lh6122Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' SUSE15 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 167.01 _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 27893.67 26095.71 468.38 o 4 0 0 607.00 736.91 28.87 o 6 0 0 1591.71 1558.34 24.34 o 8 0 0 1036.93 957.80 51.49 o 10 0 0 194.98 182.05 6.05 o 1 1 0 12092.90 9269.14 708.93 o 2 1 0 4358.65 5025.37 59.53 o 3 1 0 4250.37 4646.95 86.12 o 4 1 0 2.76 0.70 0.64 o 5 1 0 1628.56 1687.39 16.14 o 6 1 0 247.52 241.54 4.77 o 7 1 0 815.85 823.63 14.25 o 8 1 0 0.04 2.40 1.14 o 9 1 0 360.78 337.00 6.73 o 10 1 0 0.75 2.05 1.49 o 0 2 0 813.55 700.56 7.53 o 1 2 0 3.74 2.81 0.41 o 2 2 0 3349.08 3253.79 20.58 o 3 2 0 55.59 72.11 1.47 o 4 2 0 3143.25 3130.98 95.47 o 5 2 0 206.59 218.81 4.25 o 6 2 0 523.50 520.18 16.65 o 7 2 0 75.34 83.62 3.52 o 8 2 0 321.56 321.92 6.40 o 9 2 0 5.52 6.45 1.38 o 10 2 0 249.31 247.79 5.40 o 1 3 0 5328.45 4922.84 199.24 o 2 3 0 1439.26 1502.64 55.65 o 3 3 0 1988.54 2032.44 48.95 o 4 3 0 81.74 84.91 4.26 o 5 3 0 1182.65 1226.78 36.38 o 6 3 0 417.81 398.46 11.06 o 7 3 0 1155.55 1136.89 18.18 o 8 3 0 41.21 36.79 1.66 o 9 3 0 488.35 461.66 9.36 o 10 3 0 16.53 16.06 1.75 o 0 4 0 11547.15 9379.93 200.35 o 1 4 0 10.66 8.14 0.65 o 2 4 0 3073.39 3068.10 137.65 o 3 4 0 0.04 0.94 0.98 o 4 4 0 241.89 226.70 6.78 o 5 4 0 43.18 47.08 1.37 o 6 4 0 776.74 747.48 28.60 o 7 4 0 0.01 -1.09 1.41 o 8 4 0 555.49 536.10 20.74 o 9 4 0 32.92 35.34 1.83 o 1 5 0 662.60 640.90 19.62 o 2 5 0 192.45 189.21 11.23 o 3 5 0 863.24 873.90 33.94 o 4 5 0 50.30 49.22 1.48 o 5 5 0 475.43 490.47 25.50 o 6 5 0 39.80 40.95 1.82 o 7 5 0 154.04 157.31 3.63 o 8 5 0 27.62 26.42 1.67 o 9 5 0 91.75 90.70 3.12 o 0 6 0 359.88 321.72 14.44 o 1 6 0 27.03 24.54 0.90 o 2 6 0 805.38 796.78 21.60 o 3 6 0 13.41 15.90 2.57 o 4 6 0 603.28 581.27 14.39 o 5 6 0 42.11 42.69 1.57 o 6 6 0 95.62 107.08 2.98 o 7 6 0 34.56 38.13 1.70 o 8 6 0 95.33 102.81 3.53 o 1 7 0 640.23 611.58 13.26 o 2 7 0 80.47 74.17 1.76 o 3 7 0 180.92 188.58 4.15 o 4 7 0 16.00 13.06 1.27 o 5 7 0 164.80 157.59 5.53 o 6 7 0 34.84 41.32 1.89 o 7 7 0 268.65 286.80 6.08 o 0 8 0 539.30 477.87 15.48 o 1 8 0 16.36 15.79 1.25 o 2 8 0 183.25 180.36 4.05 o 3 8 0 10.08 13.03 1.55 o 4 8 0 70.57 75.88 4.09 o 5 8 0 9.55 8.12 1.64 o 1 9 0 63.80 54.28 1.70 o 2 9 0 1.02 1.96 1.26 o -9 0 1 235.18 215.85 6.72 o -7 0 1 1552.11 1582.93 27.94 o -5 0 1 2793.74 3165.30 48.85 o -3 0 1 4538.73 5154.73 29.77 o -1 0 1 13801.81 9583.95 253.43 o 1 0 1 7963.00 7490.35 51.32 o 3 0 1 1150.50 1109.95 13.04 o 5 0 1 2117.15 2340.55 25.85 o 7 0 1 2388.46 2451.38 34.00 o 9 0 1 494.08 432.51 11.72 o -10 1 1 245.19 251.21 7.19 o -9 1 1 52.09 51.58 1.84 o -8 1 1 443.85 414.87 8.40 o -7 1 1 0.35 19.97 7.19 o -6 1 1 1494.19 1600.97 17.91 o -5 1 1 1243.58 1452.35 15.49 o -4 1 1 8036.07 8383.58 33.65 o -3 1 1 1421.60 1804.35 13.62 o -2 1 1 21951.72 18703.89 1516.01 o -1 1 1 684.72 811.22 7.70 o 0 1 1 7729.56 5619.72 515.23 o 1 1 1 5360.62 5168.97 260.68 o 2 1 1 743.79 747.72 24.75 o 3 1 1 1411.78 1564.16 37.21 o 4 1 1 1959.17 1924.81 45.06 o 5 1 1 124.32 135.55 2.77 o 6 1 1 1543.84 1586.98 17.51 o 7 1 1 1.82 0.28 1.04 o 8 1 1 499.96 476.50 8.69 o 9 1 1 41.90 41.61 2.73 o 10 1 1 126.49 123.92 3.10 o -10 2 1 9.58 9.37 1.73 o -9 2 1 481.37 481.01 18.41 o -8 2 1 25.59 25.69 1.57 o -7 2 1 232.61 228.10 7.11 o -6 2 1 53.83 56.63 1.43 o -5 2 1 1887.91 1937.29 18.56 o -4 2 1 18.02 23.03 1.06 o -3 2 1 10858.54 10633.96 253.01 o -2 2 1 445.28 521.79 6.95 o -1 2 1 4921.73 4832.74 50.91 o 0 2 1 39.20 57.88 9.70 o 1 2 1 1555.79 1371.56 50.53 o 2 2 1 40.63 37.58 1.14 o 3 2 1 5962.57 6082.48 229.94 o 4 2 1 0.43 50.42 22.76 o 5 2 1 2303.11 2422.18 53.13 o 6 2 1 30.65 30.08 1.16 o 7 2 1 184.93 185.18 4.15 o 8 2 1 2.24 4.10 1.05 o 9 2 1 91.66 98.29 2.28 o 10 2 1 0.80 0.96 1.52 o -10 3 1 154.56 149.09 5.94 o -9 3 1 2.06 3.55 1.45 o -8 3 1 277.39 277.89 5.65 o -7 3 1 6.43 5.02 1.27 o -6 3 1 399.92 392.43 13.82 o -5 3 1 560.33 580.09 11.18 o -4 3 1 1314.80 1324.80 29.14 o -3 3 1 70.19 82.82 3.10 o -2 3 1 5770.50 5962.13 88.61 o -1 3 1 71.18 55.69 2.24 o 0 3 1 7211.52 6116.69 67.50 o 1 3 1 897.81 898.07 59.99 o 2 3 1 2636.44 2453.73 43.58 o 3 3 1 114.67 134.75 6.62 o 4 3 1 1219.24 1195.83 65.36 o 5 3 1 471.34 496.51 11.67 o 6 3 1 995.90 1004.70 19.06 o 7 3 1 65.84 70.19 2.63 o 8 3 1 488.78 482.80 13.88 o 9 3 1 6.59 9.14 1.79 o 10 3 1 106.23 104.44 3.57 o -9 4 1 104.04 103.00 3.87 o -8 4 1 2.99 4.12 1.36 o -7 4 1 553.80 563.65 11.29 o -6 4 1 112.52 115.89 4.24 o -5 4 1 721.30 749.86 27.06 o -4 4 1 37.21 33.05 1.22 o -3 4 1 473.00 531.40 12.96 o -2 4 1 76.69 65.40 2.65 o -1 4 1 3025.40 2838.63 36.34 o 0 4 1 0.26 0.49 0.55 o 1 4 1 3746.09 3341.56 110.46 o 2 4 1 517.55 518.43 33.80 o 3 4 1 840.50 813.39 30.76 o 4 4 1 390.72 398.22 16.59 o 5 4 1 1273.35 1293.28 43.89 o 6 4 1 85.89 86.12 5.29 o 7 4 1 1233.21 1257.37 19.84 o 8 4 1 34.76 37.26 1.75 o 9 4 1 221.78 212.34 4.74 o -9 5 1 13.15 15.36 1.66 o -8 5 1 98.90 96.07 2.96 o -7 5 1 0.03 1.87 1.17 o -6 5 1 420.38 416.45 13.88 o -5 5 1 211.25 208.21 4.54 o -4 5 1 2009.48 1930.41 49.28 o -3 5 1 3.62 6.36 1.96 o -2 5 1 2185.38 2148.52 81.02 o -1 5 1 158.49 136.15 2.77 o 0 5 1 485.65 417.02 7.69 o 1 5 1 205.10 188.20 4.81 o 2 5 1 337.04 306.01 20.57 o 3 5 1 155.45 157.44 5.01 o 4 5 1 1028.54 978.87 41.96 o 5 5 1 5.99 7.94 1.89 o 6 5 1 692.15 695.11 15.77 o 7 5 1 20.23 20.80 2.87 o 8 5 1 180.27 175.98 4.72 o -8 6 1 7.24 9.11 1.54 o -7 6 1 66.84 75.69 2.55 o -6 6 1 45.31 45.97 2.66 o -5 6 1 276.83 287.42 6.32 o -4 6 1 0.51 0.95 1.17 o -3 6 1 1147.39 1196.76 60.42 o -2 6 1 77.02 77.63 2.87 o -1 6 1 398.37 381.03 8.77 o 0 6 1 6.22 6.06 0.66 o 1 6 1 183.48 157.79 3.26 o 2 6 1 217.70 206.90 8.02 o 3 6 1 930.44 884.20 40.39 o 4 6 1 14.65 20.16 1.89 o 5 6 1 546.17 578.24 27.05 o 6 6 1 36.89 38.40 1.65 o 7 6 1 122.72 132.35 3.55 o 8 6 1 0.90 1.90 1.40 o -7 7 1 0.00 0.65 1.62 o -6 7 1 121.09 118.86 2.71 o -5 7 1 42.67 39.40 2.17 o -4 7 1 111.64 119.79 6.66 o -3 7 1 0.22 0.60 0.95 o -2 7 1 452.15 471.31 12.74 o -1 7 1 41.38 34.37 1.70 o 0 7 1 909.61 827.09 13.59 o 1 7 1 42.83 38.37 1.84 o 2 7 1 422.66 427.66 10.97 o 3 7 1 15.74 18.64 1.89 o 4 7 1 137.70 135.34 4.60 o 5 7 1 37.43 37.62 2.98 o 6 7 1 210.74 219.86 8.19 o 7 7 1 1.13 3.66 1.66 o -5 8 1 128.14 124.10 6.04 o -4 8 1 2.18 4.33 1.24 o -3 8 1 78.67 83.16 2.02 o -2 8 1 49.53 54.09 1.76 o -1 8 1 323.54 316.21 6.81 o 0 8 1 19.33 22.59 1.62 o 1 8 1 481.60 431.45 10.84 o 2 8 1 15.22 20.30 2.28 o 3 8 1 242.19 258.69 12.44 o 4 8 1 4.46 9.26 1.40 o 5 8 1 280.81 283.86 6.14 o -3 9 1 2.22 0.72 1.81 o -2 9 1 198.70 203.33 4.49 o -1 9 1 26.34 26.40 1.48 o 0 9 1 74.08 68.26 1.96 o 1 9 1 0.83 1.12 1.07 o 2 9 1 133.96 116.71 3.12 o -10 0 2 117.44 106.99 3.45 o -8 0 2 712.05 637.77 32.33 o -6 0 2 2666.44 2716.52 33.44 o -4 0 2 552.67 588.81 12.46 o -2 0 2 217.17 363.86 28.16 o 0 0 2 3829.12 3956.37 15.75 o 2 0 2 4500.20 4386.03 50.99 o 4 0 2 706.27 699.47 12.30 o 6 0 2 952.73 988.43 25.03 o 8 0 2 532.41 558.70 17.56 o 10 0 2 86.89 89.10 6.31 o -10 1 2 10.22 8.11 2.16 o -9 1 2 328.92 323.03 6.72 o -8 1 2 23.06 24.99 2.33 o -7 1 2 1060.29 1041.52 24.83 o -6 1 2 313.96 303.31 5.94 o -5 1 2 3486.45 3651.79 46.99 o -4 1 2 664.13 710.23 11.53 o -3 1 2 5061.53 5445.84 59.88 o -2 1 2 3204.74 3733.57 69.06 o -1 1 2 3485.72 3523.19 149.77 o 0 1 2 1109.18 1261.12 65.32 o 1 1 2 6080.31 5017.57 64.33 o 2 1 2 4386.47 4336.35 91.22 o 3 1 2 5496.89 5581.84 144.91 o 4 1 2 552.30 568.53 12.33 o 5 1 2 2179.14 2266.33 42.40 o 6 1 2 25.14 22.09 1.08 o 7 1 2 526.82 542.12 18.43 o 8 1 2 19.68 18.98 1.32 o 9 1 2 154.89 162.26 5.51 o 10 1 2 18.47 18.97 1.56 o -10 2 2 208.73 205.94 5.91 o -9 2 2 17.54 18.57 2.44 o -8 2 2 423.81 409.54 7.77 o -7 2 2 43.32 49.63 4.88 o -6 2 2 1982.64 2055.97 21.52 o -5 2 2 63.22 75.23 2.08 o -4 2 2 12686.70 12871.81 227.04 o -3 2 2 84.59 102.48 2.27 o -2 2 2 11746.38 11779.29 167.00 o -1 2 2 75.94 90.63 2.00 o 0 2 2 7.91 34.82 3.76 o 1 2 2 6.00 13.05 4.23 o 2 2 2 1351.10 1321.81 76.79 o 3 2 2 0.85 6.92 1.02 o 4 2 2 5595.14 5482.70 195.84 o 5 2 2 46.82 71.95 10.44 o 6 2 2 1111.78 1095.11 22.69 o 7 2 2 18.77 19.14 1.09 o 8 2 2 143.79 150.04 4.69 o 9 2 2 0.08 1.97 1.19 o 10 2 2 127.74 128.35 3.20 o -10 3 2 3.53 3.39 1.57 o -9 3 2 129.33 125.26 3.99 o -8 3 2 51.72 55.40 1.90 o -7 3 2 709.84 723.35 15.64 o -6 3 2 22.21 23.73 1.30 o -5 3 2 1620.28 1727.02 30.36 o -4 3 2 62.00 64.06 1.76 o -3 3 2 1770.09 1851.73 22.53 o -2 3 2 1339.22 1584.58 39.14 o -1 3 2 2661.52 2531.96 41.28 o 0 3 2 674.53 724.62 36.05 o 1 3 2 4272.84 3546.56 108.30 o 2 3 2 537.61 527.40 38.36 o 3 3 2 1994.79 1936.31 88.35 o 4 3 2 1.83 3.41 0.69 o 5 3 2 540.69 553.59 12.87 o 6 3 2 87.63 84.35 1.88 o 7 3 2 298.72 313.82 6.22 o 8 3 2 16.46 20.33 1.46 o 9 3 2 176.03 181.03 4.16 o -9 4 2 19.71 16.44 1.64 o -8 4 2 221.31 215.66 5.91 o -7 4 2 4.63 2.58 1.40 o -6 4 2 1116.31 1132.61 17.91 o -5 4 2 6.47 8.37 1.15 o -4 4 2 567.29 581.09 11.38 o -3 4 2 13.31 12.45 0.94 o -2 4 2 502.26 524.01 21.26 o -1 4 2 2.92 0.16 0.55 o 0 4 2 3417.17 2899.60 58.42 o 1 4 2 275.30 280.19 18.70 o 2 4 2 2480.85 2209.54 59.96 o 3 4 2 366.67 367.31 12.60 o 4 4 2 598.18 594.27 24.20 o 5 4 2 12.19 11.54 1.04 o 6 4 2 698.37 725.48 24.39 o 7 4 2 22.04 23.23 1.57 o 8 4 2 435.36 429.79 8.30 o 9 4 2 1.95 0.86 1.49 o -9 5 2 106.53 113.32 3.95 o -8 5 2 13.55 15.28 2.01 o -7 5 2 183.02 196.09 6.78 o -6 5 2 34.03 36.78 2.44 o -5 5 2 776.08 782.57 15.38 o -4 5 2 101.16 103.36 2.55 o -3 5 2 1571.41 1537.60 38.93 o -2 5 2 192.55 196.95 5.28 o -1 5 2 1296.06 1179.84 24.72 o 0 5 2 5.72 4.63 0.63 o 1 5 2 1628.04 1429.28 31.43 o 2 5 2 898.25 842.13 45.03 o 3 5 2 2646.01 2378.63 39.17 o 4 5 2 204.22 201.92 9.53 o 5 5 2 1629.07 1625.50 54.92 o 6 5 2 8.29 9.41 1.37 o 7 5 2 361.13 358.80 9.46 o 8 5 2 0.03 1.67 1.35 o -8 6 2 129.88 119.59 5.64 o -7 6 2 0.84 1.16 1.30 o -6 6 2 228.02 240.14 5.41 o -5 6 2 16.21 19.31 1.39 o -4 6 2 1064.44 1117.68 32.47 o -3 6 2 2.33 4.35 1.25 o -2 6 2 1085.90 1066.51 20.58 o -1 6 2 30.80 25.30 1.00 o 0 6 2 151.57 141.89 2.90 o 1 6 2 9.94 12.47 1.00 o 2 6 2 706.33 714.46 43.15 o 3 6 2 15.42 14.77 1.28 o 4 6 2 1437.23 1409.73 51.67 o 5 6 2 20.75 21.45 2.17 o 6 6 2 347.98 370.22 13.86 o 7 6 2 11.68 11.02 1.44 o -7 7 2 170.19 183.20 8.21 o -6 7 2 3.20 5.51 2.22 o -5 7 2 173.06 170.69 5.20 o -4 7 2 69.06 66.00 3.33 o -3 7 2 147.19 153.15 3.43 o -2 7 2 2.64 1.61 0.97 o -1 7 2 565.87 499.68 11.21 o 0 7 2 33.29 29.67 1.35 o 1 7 2 1010.33 920.48 14.80 o 2 7 2 154.46 149.24 6.62 o 3 7 2 481.60 499.67 17.71 o 4 7 2 0.03 4.70 1.40 o 5 7 2 144.25 140.43 6.20 o 6 7 2 12.36 13.21 1.56 o -5 8 2 2.62 2.47 1.56 o -4 8 2 184.44 202.35 7.23 o -3 8 2 22.71 27.92 1.44 o -2 8 2 201.49 198.84 6.96 o -1 8 2 100.16 96.03 2.29 o 0 8 2 568.55 503.89 9.91 o 1 8 2 4.00 1.06 1.23 o 2 8 2 381.35 377.55 17.08 o 3 8 2 15.84 20.66 1.46 o 4 8 2 150.12 162.48 6.73 o 5 8 2 0.41 0.24 1.48 o -2 9 2 17.84 15.28 1.58 o -1 9 2 171.83 163.19 3.77 o 0 9 2 4.97 4.51 1.17 o 1 9 2 138.76 131.62 3.29 o 2 9 2 28.22 28.78 2.40 o -9 0 3 255.22 224.29 10.92 o -7 0 3 1888.53 1829.06 38.09 o -5 0 3 2640.32 2754.91 119.94 o -3 0 3 400.88 441.50 9.82 o -1 0 3 6010.02 6850.90 38.97 o 1 0 3 11901.28 9519.56 175.49 o 3 0 3 597.42 536.08 16.52 o 5 0 3 55.22 37.38 1.36 o 7 0 3 543.50 540.41 28.32 o 9 0 3 254.60 254.83 7.35 o -10 1 3 186.22 177.90 7.75 o -9 1 3 46.39 42.16 2.14 o -8 1 3 655.95 651.56 23.61 o -7 1 3 184.97 204.80 4.05 o -6 1 3 1433.33 1422.10 18.01 o -5 1 3 7.63 6.39 0.92 o -4 1 3 1517.25 1614.50 17.14 o -3 1 3 165.41 197.68 3.51 o -2 1 3 1025.71 1074.21 11.63 o -1 1 3 2007.44 2384.84 18.67 o 0 1 3 2477.75 2475.45 92.08 o 1 1 3 282.72 246.88 4.44 o 2 1 3 3922.80 3657.74 50.83 o 3 1 3 841.58 855.06 20.03 o 4 1 3 2088.84 2022.58 60.78 o 5 1 3 139.82 160.12 3.12 o 6 1 3 769.41 774.60 12.37 o 7 1 3 90.57 92.88 2.77 o 8 1 3 293.44 293.45 6.34 o 9 1 3 4.43 7.49 1.32 o 10 1 3 120.70 121.36 2.83 o -10 2 3 12.92 9.37 2.41 o -9 2 3 515.01 502.71 13.98 o -8 2 3 17.72 16.93 1.44 o -7 2 3 503.01 511.19 10.14 o -6 2 3 3.56 41.15 12.49 o -5 2 3 903.65 938.45 22.68 o -4 2 3 10.21 13.20 2.92 o -3 2 3 5185.69 5196.36 25.91 o -2 2 3 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