#------------------------------------------------------------------------------ #$Date: 2016-04-02 21:38:41 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180794 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/25/2012538.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_2012538_Fobs loop_ _publ_author_name 'Johansson, Maria H.' 'Oskarsson, \%Ake' _publ_section_title ; Tetrakis(dimethyl sulfide)palladium(II) bis(tetrafluoroborate) and tetrakis(1,4-oxathiane-\kS)palladium(II) bis(tetrafluoroborate) ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m102 _journal_page_last m104 _journal_volume 58 _journal_year 2002 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 94.112 _cell_angle_beta 114.117 _cell_angle_gamma 111.787 _cell_length_a 8.8804 _cell_length_b 9.5397 _cell_length_c 9.6999 _exptl_crystal_F_000 352.00 _reflns_d_resolution_high 0.7601 _cod_data_source_file tr1008IIsup3.hkl _cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' sad in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 112.93 _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' 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 1 0 0 7862.17 5213.64 174.99 o 2 0 0 4240.61 3481.33 136.92 o 3 0 0 873.13 701.06 30.95 o 4 0 0 218.90 216.49 15.97 o 5 0 0 197.91 195.53 16.99 o 6 0 0 353.30 411.54 43.96 o 7 0 0 93.10 113.63 23.44 o 8 0 0 51.12 62.49 22.38 o 9 0 0 20.84 26.03 23.18 o -9 1 0 17.14 4.32 19.13 o -8 1 0 103.93 102.34 26.23 o -7 1 0 267.20 224.33 30.95 o -6 1 0 692.62 662.76 38.32 o -5 1 0 246.08 211.80 20.52 o -4 1 0 294.66 230.54 25.97 o -3 1 0 125.78 112.18 13.15 o -2 1 0 3492.92 3041.73 207.40 o -1 1 0 2091.31 2562.52 174.12 o 0 1 0 3930.05 2236.12 151.15 o 1 1 0 7057.64 5636.84 219.22 o 2 1 0 1378.37 967.46 40.50 o 3 1 0 964.32 831.33 36.43 o 4 1 0 87.63 83.53 9.16 o 5 1 0 4.94 11.56 13.08 o 6 1 0 1.07 -9.43 11.62 o 7 1 0 85.52 86.73 22.38 o 8 1 0 31.61 50.14 25.83 o 9 1 0 13.42 6.51 21.45 o -10 2 0 0.01 -12.35 20.12 o -9 2 0 0.72 21.91 24.24 o -8 2 0 17.37 26.30 20.79 o -7 2 0 274.55 250.96 32.54 o -6 2 0 519.64 501.43 31.85 o -5 2 0 502.11 397.97 25.72 o -4 2 0 369.35 352.27 37.42 o -3 2 0 34.12 35.93 13.28 o -2 2 0 335.71 368.77 32.54 o -1 2 0 928.78 1953.29 137.80 o 0 2 0 909.20 758.86 55.98 o 1 2 0 3715.32 2899.54 140.85 o 2 2 0 1477.61 1148.62 48.02 o 3 2 0 364.71 350.27 18.63 o 4 2 0 64.80 64.87 9.08 o 5 2 0 12.57 18.19 11.90 o 6 2 0 3.51 -1.66 14.48 o 7 2 0 10.04 17.00 18.93 o 8 2 0 9.42 16.27 20.59 o -10 3 0 2.40 -12.62 18.99 o -9 3 0 0.02 7.57 19.39 o -7 3 0 13.14 24.52 11.30 o -6 3 0 77.16 92.03 13.34 o -5 3 0 926.07 867.41 48.97 o -4 3 0 154.29 196.50 25.97 o -3 3 0 182.76 145.97 21.45 o -2 3 0 2105.85 2672.17 187.54 o -1 3 0 1120.75 1160.70 83.54 o 0 3 0 4.96 8.50 8.83 o 1 3 0 1681.88 1507.86 76.83 o 2 3 0 995.30 874.33 47.75 o 3 3 0 189.07 201.05 18.55 o 4 3 0 187.07 177.35 19.25 o 5 3 0 12.58 14.91 27.89 o 6 3 0 20.17 12.22 16.80 o 7 3 0 0.68 -9.50 16.07 o 8 3 0 0.46 9.76 19.92 o -10 4 0 0.10 -9.16 20.99 o -9 4 0 0.13 7.44 18.40 o -8 4 0 26.03 38.85 23.64 o -7 4 0 19.26 10.92 10.15 o -6 4 0 375.76 414.09 30.08 o -5 4 0 1041.31 1192.71 94.70 o -4 4 0 661.94 510.88 45.22 o -3 4 0 542.81 660.84 57.38 o -2 4 0 935.01 825.13 65.81 o -1 4 0 115.42 112.76 18.40 o 0 4 0 3.11 7.17 11.16 o 1 4 0 25.66 28.02 8.65 o 2 4 0 125.99 137.80 16.22 o 3 4 0 271.24 256.53 22.48 o 4 4 0 140.52 170.86 19.80 o 5 4 0 66.37 69.50 16.41 o 6 4 0 1.66 21.05 18.33 o 7 4 0 0.04 1.46 17.07 o -10 5 0 35.32 46.15 26.96 o -9 5 0 11.83 35.66 26.63 o -8 5 0 7.91 2.90 11.97 o -7 5 0 19.76 24.42 13.56 o -6 5 0 77.34 75.60 13.19 o -5 5 0 737.67 776.72 69.33 o -4 5 0 2901.08 3256.43 231.37 o -3 5 0 1791.83 2174.56 159.85 o -2 5 0 2177.79 1980.25 145.77 o -1 5 0 1040.58 1013.80 79.36 o 0 5 0 941.90 952.44 52.61 o 1 5 0 318.34 290.96 22.19 o 2 5 0 154.92 174.57 18.31 o 3 5 0 394.10 427.47 32.32 o 4 5 0 88.13 133.77 19.48 o 5 5 0 74.55 74.10 40.97 o 6 5 0 23.50 57.05 27.36 o -10 6 0 73.11 81.15 36.19 o -9 6 0 73.59 80.35 30.48 o -8 6 0 81.79 106.49 19.70 o -7 6 0 310.90 307.08 27.02 o -6 6 0 122.40 118.67 27.83 o -5 6 0 368.97 411.67 46.49 o -4 6 0 1958.90 2054.96 153.01 o -3 6 0 3652.94 4140.00 290.61 o -2 6 0 2656.81 2028.26 148.09 o -1 6 0 2041.16 1922.14 141.72 o 0 6 0 589.96 638.76 39.44 o 1 6 0 285.65 269.64 31.61 o 2 6 0 185.96 203.66 22.30 o 3 6 0 68.55 71.26 15.34 o 4 6 0 70.45 90.98 26.10 o 5 6 0 26.64 57.84 27.09 o 6 6 0 20.14 40.97 24.84 o -10 7 0 61.37 60.50 35.40 o -9 7 0 134.61 164.88 27.00 o -8 7 0 159.38 164.01 24.20 o -7 7 0 248.88 258.09 25.67 o -6 7 0 514.23 411.07 45.82 o -5 7 0 284.59 370.83 46.62 o -4 7 0 614.66 800.49 77.17 o -3 7 0 844.30 725.65 63.75 o -2 7 0 1245.20 716.42 66.48 o -1 7 0 991.29 929.79 77.63 o 0 7 0 876.86 888.08 52.45 o 1 7 0 108.23 113.13 40.51 o 2 7 0 35.76 48.48 21.78 o 3 7 0 3.67 -14.01 14.28 o 4 7 0 6.57 36.59 22.45 o 5 7 0 7.08 9.16 24.31 o -10 8 0 13.98 21.12 26.10 o -9 8 0 113.59 138.19 25.58 o -8 8 0 162.36 144.06 20.63 o -7 8 0 36.00 31.81 19.59 o -6 8 0 12.40 19.59 18.86 o -5 8 0 1.62 8.90 19.59 o -4 8 0 12.24 19.06 17.53 o -3 8 0 14.40 26.50 19.39 o -2 8 0 35.25 7.70 21.45 o -1 8 0 54.63 56.25 20.39 o 0 8 0 134.10 146.10 27.83 o 1 8 0 127.62 143.44 29.75 o 2 8 0 12.48 13.61 21.12 o 3 8 0 4.18 2.52 17.40 o 4 8 0 1.32 -4.72 25.57 o -10 9 0 0.51 13.75 27.96 o -9 9 0 2.70 -0.32 14.81 o -8 9 0 38.40 33.66 17.54 o -7 9 0 92.64 68.20 24.24 o -6 9 0 116.97 92.51 26.50 o -5 9 0 45.10 57.84 29.09 o -4 9 0 22.64 5.98 17.53 o -3 9 0 26.21 16.60 18.99 o -2 9 0 2.50 -2.39 18.73 o -1 9 0 92.32 91.78 29.49 o 0 9 0 60.74 70.79 24.84 o 1 9 0 75.32 70.99 26.30 o 2 9 0 22.44 46.82 23.71 o 3 9 0 5.25 -5.84 21.72 o -9 10 0 5.16 -8.52 16.84 o -8 10 0 25.32 23.10 16.95 o -7 10 0 117.57 110.77 34.67 o -6 10 0 174.14 169.14 36.26 o -5 10 0 187.90 152.48 32.87 o -4 10 0 103.77 105.06 27.56 o -3 10 0 14.54 17.86 23.58 o -2 10 0 13.52 6.91 21.65 o -1 10 0 19.00 21.30 16.40 o 0 10 0 38.02 45.16 26.83 o 1 10 0 40.86 87.59 31.01 o 2 10 0 34.17 73.25 33.54 o -8 11 0 99.60 103.27 23.70 o -7 11 0 199.42 224.46 41.97 o -6 11 0 271.86 193.72 37.45 o -5 11 0 281.84 247.31 41.77 o -4 11 0 266.33 286.16 45.03 o -3 11 0 131.25 162.44 35.20 o -2 11 0 30.02 32.27 26.70 o -1 11 0 3.64 10.49 38.19 o 0 11 0 7.98 36.99 31.35 o -7 12 0 52.48 31.48 28.76 o -6 12 0 192.49 148.36 38.19 o -5 12 0 383.07 423.03 66.48 o -4 12 0 340.19 306.41 47.88 o -3 12 0 161.99 182.76 42.17 o -2 12 0 50.06 88.66 47.88 o 2 -12 1 120.35 115.88 36.13 o 3 -12 1 206.03 220.21 38.98 o 4 -12 1 188.98 247.64 50.07 o 5 -12 1 73.09 52.40 32.61 o 6 -12 1 21.65 7.77 23.97 o 0 -11 1 1.71 -5.98 19.59 o 1 -11 1 5.02 -10.16 30.22 o 2 -11 1 32.46 74.71 45.36 o 3 -11 1 54.47 73.12 27.83 o 4 -11 1 93.93 107.18 35.73 o 5 -11 1 122.57 115.95 34.00 o 6 -11 1 69.12 46.19 16.44 o 7 -11 1 16.84 32.54 17.79 o 8 -11 1 0.23 -7.47 17.59 o -2 -10 1 11.59 38.12 25.70 o -1 -10 1 1.43 10.23 23.97 o 0 -10 1 2.61 5.84 19.66 o 1 -10 1 12.00 36.66 35.53 o 2 -10 1 11.47 17.27 29.88 o 3 -10 1 19.41 12.82 19.72 o 4 -10 1 111.95 127.64 32.67 o 5 -10 1 115.26 124.85 32.47 o 6 -10 1 57.85 65.68 25.97 o 7 -10 1 18.11 4.54 12.84 o 8 -10 1 6.96 -8.54 15.94 o 9 -10 1 2.76 -0.87 18.16 o -3 -9 1 22.71 37.59 28.56 o -2 -9 1 57.53 82.02 27.43 o -1 -9 1 119.61 179.04 36.33 o 0 -9 1 77.54 114.42 31.61 o 1 -9 1 97.83 121.40 44.83 o 3 -9 1 52.68 39.31 18.06 o 4 -9 1 237.01 326.47 51.40 o 5 -9 1 442.88 383.51 49.21 o 6 -9 1 304.04 304.08 28.95 o 7 -9 1 126.36 130.18 23.20 o 8 -9 1 13.59 16.05 17.99 o 9 -9 1 0.58 -11.56 19.04 o -4 -8 1 8.63 28.29 25.97 o -3 -8 1 43.30 38.78 18.79 o -2 -8 1 196.24 243.99 39.51 o -1 -8 1 356.04 411.95 33.57 o 0 -8 1 354.47 385.62 31.46 o 1 -8 1 241.51 232.76 31.15 o 2 -8 1 319.03 302.03 41.97 o 3 -8 1 86.39 110.90 27.56 o 4 -8 1 189.12 246.64 39.18 o 5 -8 1 345.01 346.12 43.17 o 6 -8 1 413.02 411.65 33.49 o 7 -8 1 352.17 393.18 35.46 o 8 -8 1 219.91 269.15 29.90 o 9 -8 1 25.10 50.39 22.25 o -5 -7 1 3.61 40.11 26.70 o -4 -7 1 17.51 26.23 18.06 o -3 -7 1 41.81 55.80 16.58 o -2 -7 1 356.44 399.80 31.27 o -1 -7 1 902.26 948.33 56.25 o 0 -7 1 1357.08 1629.38 145.17 o 1 -7 1 852.01 747.83 64.62 o 2 -7 1 837.80 1236.60 104.93 o 3 -7 1 447.41 380.72 42.90 o 4 -7 1 311.27 313.05 39.11 o 5 -7 1 475.36 542.36 56.71 o 6 -7 1 534.95 653.62 45.21 o 7 -7 1 230.27 238.91 26.37 o 8 -7 1 263.04 313.27 31.98 o 9 -7 1 116.95 139.93 24.13 o 10 -7 1 24.06 34.33 32.01 o -6 -6 1 8.60 0.07 20.99 o -5 -6 1 10.17 40.91 20.59 o -4 -6 1 32.53 53.24 17.39 o -3 -6 1 74.08 76.70 16.48 o -2 -6 1 54.90 64.54 13.91 o -1 -6 1 366.54 363.72 30.98 o 0 -6 1 1478.25 1315.23 100.14 o 1 -6 1 2125.78 1926.59 139.99 o 2 -6 1 1527.86 929.93 75.97 o 3 -6 1 740.15 934.44 81.55 o 4 -6 1 69.46 81.68 21.25 o 5 -6 1 83.22 88.50 16.00 o 6 -6 1 494.88 526.23 46.62 o 7 -6 1 450.08 527.61 39.55 o 8 -6 1 104.36 95.04 20.47 o 9 -6 1 96.58 134.28 37.92 o 10 -6 1 18.93 31.54 25.30 o -7 -5 1 13.07 42.97 25.37 o -6 -5 1 31.82 60.15 16.88 o -5 -5 1 89.08 96.67 19.40 o -4 -5 1 5.95 17.76 12.63 o -3 -5 1 14.22 26.36 13.24 o -2 -5 1 17.94 16.20 9.14 o -1 -5 1 43.39 54.15 12.20 o 0 -5 1 612.61 530.54 45.96 o 1 -5 1 485.17 210.29 66.24 o 2 -5 1 45.46 38.85 15.27 o 3 -5 1 91.64 86.60 20.65 o 4 -5 1 282.10 294.80 23.68 o 5 -5 1 6.57 -0.66 10.09 o 6 -5 1 3.42 11.20 10.94 o 7 -5 1 34.90 34.99 13.73 o 8 -5 1 20.20 27.89 14.20 o 9 -5 1 27.94 -0.86 16.20 o 10 -5 1 18.44 38.12 31.21 o -7 -4 1 6.15 1.20 18.20 o -6 -4 1 51.91 52.01 16.24 o -5 -4 1 12.27 6.42 11.08 o -4 -4 1 36.16 49.77 15.12 o -3 -4 1 26.98 8.69 10.00 o -2 -4 1 190.26 207.80 18.93 o -1 -4 1 9.28 7.76 7.64 o 0 -4 1 8.56 0.27 8.90 o 1 -4 1 1027.74 818.16 64.28 o 2 -4 1 627.14 656.39 54.12 o 3 -4 1 1301.26 1253.80 93.77 o 4 -4 1 179.24 190.82 17.71 o 5 -4 1 356.29 363.63 26.84 o 6 -4 1 0.12 -6.33 8.46 o 7 -4 1 4.67 3.62 9.81 o 8 -4 1 23.69 29.15 18.53 o 9 -4 1 1.69 -1.06 18.79 o 10 -4 1 5.58 20.85 25.83 o -8 -3 1 1.95 -8.57 18.20 o -7 -3 1 2.98 12.95 20.52 o -6 -3 1 64.21 55.47 15.35 o -5 -3 1 37.71 34.34 12.54 o -4 -3 1 144.31 113.74 16.03 o -3 -3 1 855.59 867.32 49.46 o -2 -3 1 201.31 169.77 15.21 o -1 -3 1 43.40 27.99 8.04 o 0 -3 1 27.57 17.47 8.97 o 1 -3 1 1918.95 1380.78 98.68 o 2 -3 1 3717.98 3953.59 269.75 o 3 -3 1 2386.58 2328.45 115.78 o 4 -3 1 587.81 601.89 35.91 o 5 -3 1 144.59 118.62 14.33 o 6 -3 1 13.15 12.19 10.13 o 7 -3 1 16.62 19.45 10.46 o 8 -3 1 21.79 26.30 21.78 o 9 -3 1 2.66 14.28 19.26 o 10 -3 1 0.51 -18.13 19.59 o -9 -2 1 3.42 25.90 22.38 o -8 -2 1 6.16 14.68 19.52 o -7 -2 1 22.92 32.61 16.27 o -6 -2 1 43.88 42.44 14.13 o -5 -2 1 1087.54 1081.43 93.40 o -4 -2 1 1132.97 1024.18 63.69 o -3 -2 1 1351.00 1259.63 52.72 o -2 -2 1 3188.23 2563.35 150.68 o -1 -2 1 3630.99 3064.38 148.44 o 0 -2 1 3530.52 2393.71 162.70 o 1 -2 1 10878.32 11160.85 526.76 o 2 -2 1 1794.93 1288.82 64.78 o 3 -2 1 45.08 42.24 8.61 o 4 -2 1 1812.45 1474.97 75.49 o 5 -2 1 465.26 405.94 26.36 o 6 -2 1 290.56 247.13 20.08 o 7 -2 1 24.88 11.36 16.40 o 8 -2 1 3.34 0.13 17.47 o 9 -2 1 5.69 1.66 21.98 o -9 -1 1 10.04 10.96 22.38 o -8 -1 1 25.97 34.20 21.52 o -7 -1 1 48.53 37.65 15.94 o -6 -1 1 96.00 101.69 17.21 o -5 -1 1 581.71 530.23 34.98 o -4 -1 1 1950.31 1827.48 94.46 o -3 -1 1 916.45 776.76 42.94 o -2 -1 1 3587.03 2707.39 132.07 o -1 -1 1 964.19 936.24 38.26 o 0 -1 1 4745.56 4464.83 172.45 o 1 -1 1 38.34 32.97 5.19 o 2 -1 1 2759.61 2100.42 102.50 o 3 -1 1 1286.06 1030.78 52.96 o 4 -1 1 1048.75 811.27 44.03 o 5 -1 1 638.45 523.99 31.64 o 6 -1 1 436.26 484.12 48.54 o 7 -1 1 111.09 174.79 33.14 o 8 -1 1 46.30 56.78 23.51 o 9 -1 1 14.27 15.94 18.86 o -9 0 1 6.16 -2.13 17.20 o -8 0 1 32.42 40.31 18.99 o -7 0 1 62.52 64.42 20.72 o -6 0 1 281.43 294.19 33.87 o -5 0 1 92.67 80.78 9.16 o -4 0 1 650.79 486.94 36.56 o -3 0 1 1991.90 1357.78 47.84 o -2 0 1 5174.46 3900.84 152.67 o -1 0 1 3385.61 2379.03 133.92 o 0 0 1 4030.44 5086.88 196.11 o 1 0 1 73.71 109.66 12.42 o 2 0 1 1437.57 1264.96 63.67 o 3 0 1 1863.78 1521.31 76.52 o 4 0 1 309.28 334.12 23.41 o 5 0 1 338.91 329.47 23.46 o 6 0 1 145.14 173.26 30.55 o 7 0 1 79.73 98.82 23.31 o 8 0 1 28.73 34.40 21.45 o 9 0 1 7.61 9.83 21.85 o -10 1 1 6.95 18.20 25.04 o -9 1 1 19.59 12.62 20.45 o -8 1 1 19.94 44.29 20.52 o -7 1 1 47.78 37.12 17.93 o -6 1 1 28.02 24.82 7.88 o -5 1 1 0.25 0.84 5.31 o -4 1 1 338.55 318.05 39.58 o -3 1 1 1934.15 1660.84 84.50 o -2 1 1 923.76 1020.83 75.61 o -1 1 1 2250.55 3422.86 133.98 o 0 1 1 515.49 376.75 17.78 o 1 1 1 4724.55 4210.16 201.03 o 2 1 1 798.58 777.03 41.76 o 3 1 1 91.27 100.75 11.66 o 4 1 1 24.14 18.86 9.06 o 5 1 1 41.59 64.95 18.79 o 6 1 1 37.49 38.45 19.79 o 7 1 1 45.55 38.58 21.05 o 8 1 1 4.16 -0.93 18.93 o -10 2 1 3.44 4.12 23.18 o -9 2 1 13.82 25.37 19.99 o -8 2 1 26.78 21.52 17.60 o -7 2 1 164.25 155.66 26.96 o -6 2 1 18.67 23.27 9.89 o -5 2 1 3.37 14.88 13.15 o -4 2 1 325.43 303.49 30.95 o -3 2 1 32.95 52.66 14.01 o -2 2 1 25.30 22.31 13.61 o -1 2 1 32.41 57.38 11.89 o 0 2 1 1025.72 731.96 31.11 o 1 2 1 659.17 506.01 31.92 o 2 2 1 14.31 4.82 6.86 o 3 2 1 8.27 11.03 6.43 o 4 2 1 50.25 56.65 11.23 o 5 2 1 14.35 8.57 15.01 o 6 2 1 1.32 -2.39 14.15 o 7 2 1 2.95 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