#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/46/2214659.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_2214659_Fobs loop_ _publ_author_name 'De Le\'on, Antonio' 'Pons, Josefina' 'Solans, Xavier' 'Font-Bardia, Merc\`e' _publ_section_title ; Tetrakis(pyridine-\kN)palladium(II) bis(tetrafluoridoborate) ; _journal_coeditor_code GG2027 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2164 _journal_volume 63 _journal_year 2007 _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 115.630 _cell_angle_gamma 90.000 _cell_length_a 15.6400 _cell_length_b 10.8860 _cell_length_c 15.7110 _exptl_crystal_F_000 1184.00 _reflns_d_resolution_high 0.7114 _[local]_cod_data_source_file gg2027Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' fijc39 in P -1 C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 448.87 _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 21600.67 21086.38 149.49 o 4 0 0 27996.92 26130.20 241.72 o 6 0 0 2499.88 2617.30 78.06 o 8 0 0 15014.62 12532.84 249.86 o 10 0 0 10067.27 10253.70 265.53 o 12 0 0 3263.45 3119.42 101.87 o 14 0 0 1665.57 1695.64 86.80 o 16 0 0 1049.44 998.82 107.30 o 18 0 0 1023.87 939.44 120.56 o 1 1 0 2151.38 2951.93 87.40 o 3 1 0 7893.26 7924.50 86.21 o 5 1 0 466.55 394.67 22.91 o 7 1 0 27.47 16.77 25.25 o 9 1 0 85.01 18.59 84.39 o 11 1 0 379.07 321.56 45.36 o 13 1 0 1.11 -94.98 94.98 o 15 1 0 1.44 29.83 115.54 o 17 1 0 12.54 -137.24 137.24 o 19 1 0 0.00 -20.51 98.26 o 0 2 0 27610.75 26799.89 193.49 o 2 2 0 126829.29 117503.84 5559.35 o 4 2 0 49478.72 48663.43 1459.20 o 6 2 0 23866.36 23471.89 341.48 o 8 2 0 3504.81 3133.84 124.02 o 10 2 0 6883.49 7000.07 331.23 o 12 2 0 2247.80 2381.32 85.14 o 14 2 0 3218.85 3009.00 152.81 o 16 2 0 1208.89 1306.28 74.65 o 18 2 0 349.91 330.83 84.24 o 1 3 0 2751.14 2599.27 54.96 o 3 3 0 8609.64 8617.03 563.91 o 5 3 0 8879.08 10400.51 286.93 o 7 3 0 185.92 189.07 41.59 o 9 3 0 295.76 366.46 36.85 o 11 3 0 443.55 465.91 45.26 o 13 3 0 4.45 53.94 49.76 o 15 3 0 11.06 -16.30 112.64 o 17 3 0 0.11 -144.92 214.59 o 19 3 0 0.07 -86.23 136.98 o 0 4 0 10919.83 10040.32 176.92 o 2 4 0 28567.71 30097.70 506.79 o 4 4 0 33718.05 32526.33 813.46 o 6 4 0 16273.13 17407.49 354.14 o 8 4 0 11438.14 11364.35 265.23 o 10 4 0 3713.80 3539.15 75.53 o 12 4 0 3200.30 2812.21 70.64 o 14 4 0 1137.78 1288.09 98.10 o 16 4 0 800.53 827.71 76.70 o 18 4 0 240.01 218.12 73.82 o 1 5 0 105.11 106.63 23.43 o 3 5 0 221.50 184.95 25.08 o 5 5 0 451.17 325.91 28.76 o 7 5 0 54.36 62.78 79.42 o 9 5 0 146.46 284.72 41.36 o 11 5 0 0.17 -31.74 92.63 o 13 5 0 77.44 -37.02 103.53 o 15 5 0 1.00 -53.42 119.92 o 17 5 0 0.48 -209.17 209.17 o 0 6 0 1152.78 883.99 47.62 o 2 6 0 12075.79 12984.66 180.83 o 4 6 0 12180.10 12973.09 189.94 o 6 6 0 18478.91 17271.02 857.92 o 8 6 0 3630.39 3532.22 104.13 o 10 6 0 1539.00 1739.16 85.45 o 12 6 0 2896.03 2897.66 123.87 o 14 6 0 903.76 936.88 69.09 o 16 6 0 431.38 338.40 206.00 o 18 6 0 265.07 240.36 147.53 o 1 7 0 223.86 242.54 32.67 o 3 7 0 108.08 212.07 54.10 o 5 7 0 32.62 48.83 46.20 o 7 7 0 17.04 31.86 51.60 o 9 7 0 81.98 -75.67 101.72 o 11 7 0 18.62 103.79 105.19 o 13 7 0 9.28 61.98 59.54 o 15 7 0 6.82 -88.54 166.97 o 17 7 0 4.25 48.73 91.95 o 0 8 0 10229.18 11210.93 283.01 o 2 8 0 8749.88 8125.85 151.67 o 4 8 0 2823.39 2981.80 194.40 o 6 8 0 592.89 747.29 49.23 o 8 8 0 6012.66 5726.37 124.20 o 10 8 0 2268.39 2208.29 73.61 o 12 8 0 782.33 827.14 154.16 o 14 8 0 470.17 391.96 74.85 o 16 8 0 270.92 117.38 100.25 o 1 9 0 1.63 -80.38 80.38 o 3 9 0 41.99 65.58 127.34 o 5 9 0 4.97 126.04 56.25 o 7 9 0 53.18 -0.44 114.08 o 9 9 0 0.01 -33.56 110.71 o 11 9 0 0.06 23.13 99.31 o 13 9 0 1.83 -110.08 130.51 o 15 9 0 11.16 -36.08 153.52 o 0 10 0 3898.24 3761.99 111.82 o 2 10 0 2629.29 2366.50 190.63 o 4 10 0 1641.20 1785.66 124.78 o 6 10 0 2163.75 2088.82 136.98 o 8 10 0 1192.25 1171.13 73.59 o 10 10 0 888.62 817.30 73.51 o 12 10 0 641.10 502.23 76.93 o 14 10 0 265.19 235.93 77.71 o 1 11 0 32.81 56.79 47.50 o 3 11 0 18.53 18.43 51.25 o 5 11 0 135.32 233.87 55.05 o 7 11 0 42.52 5.95 76.07 o 9 11 0 19.09 74.18 83.39 o 11 11 0 3.34 -39.51 130.53 o 13 11 0 22.28 -152.68 152.68 o 0 12 0 1195.27 1148.31 96.75 o 2 12 0 628.42 672.75 66.81 o 4 12 0 1338.82 1190.46 88.61 o 6 12 0 1197.64 1343.31 134.57 o 8 12 0 641.28 646.97 75.64 o 10 12 0 633.67 688.95 78.96 o 12 12 0 312.48 418.62 85.32 o 1 13 0 18.63 126.27 114.68 o 3 13 0 3.25 -90.25 153.11 o 5 13 0 34.46 97.65 94.94 o 7 13 0 0.48 -209.47 209.47 o 9 13 0 0.70 120.63 116.94 o 0 14 0 133.08 430.39 103.98 o 2 14 0 330.32 300.89 76.07 o 4 14 0 842.93 834.28 129.90 o 6 14 0 544.76 550.24 83.33 o 8 14 0 397.32 339.07 127.19 o 1 15 0 4.48 105.35 129.75 o 3 15 0 0.58 73.14 76.70 o -19 1 1 444.56 307.41 81.94 o -17 1 1 865.94 800.48 73.08 o -15 1 1 2587.75 2664.63 76.83 o -13 1 1 1416.15 1529.09 59.77 o -11 1 1 6469.25 6642.03 196.81 o -9 1 1 7876.88 7266.26 201.03 o -7 1 1 16644.20 16342.37 378.40 o -5 1 1 12968.81 13394.49 399.65 o -3 1 1 40656.67 42329.75 1631.14 o -1 1 1 39392.38 36514.82 215.49 o 1 1 1 40615.56 39249.59 1895.46 o 3 1 1 46390.55 45566.06 1015.85 o 5 1 1 14315.18 14325.74 273.36 o 7 1 1 11399.60 10842.59 286.32 o 9 1 1 7391.69 7219.90 199.52 o 11 1 1 2103.67 2057.43 58.61 o 13 1 1 1307.79 1451.48 66.61 o 15 1 1 1014.42 996.04 133.67 o 17 1 1 449.27 373.61 71.87 o 19 1 1 205.02 239.56 77.36 o -20 2 1 7.63 -80.25 158.95 o -18 2 1 14.57 -41.75 131.27 o -16 2 1 11.70 27.66 188.82 o -14 2 1 1.49 35.54 100.21 o -12 2 1 956.96 986.43 87.40 o -10 2 1 0.53 -29.38 77.86 o -8 2 1 2715.62 3349.52 73.09 o -6 2 1 123.48 104.85 22.69 o -4 2 1 90.62 53.97 21.55 o -2 2 1 34669.39 41172.98 944.11 o 0 2 1 618.41 864.09 17.81 o 2 2 1 19.33 87.24 41.29 o 4 2 1 375.62 469.20 22.89 o 6 2 1 3049.87 3190.86 106.24 o 8 2 1 261.89 329.14 32.39 o 10 2 1 223.89 130.39 126.13 o 12 2 1 15.87 11.62 86.95 o 14 2 1 26.90 16.98 279.54 o 16 2 1 47.29 -45.68 128.53 o 18 2 1 0.91 -12.08 142.11 o -19 3 1 255.97 254.45 236.74 o -17 3 1 782.90 739.49 75.80 o -15 3 1 1041.93 932.66 133.52 o -13 3 1 5228.97 5013.40 110.93 o -11 3 1 5336.76 5164.45 107.12 o -9 3 1 6396.77 6729.58 240.51 o -7 3 1 6427.08 6586.38 143.46 o -5 3 1 20110.58 18490.02 500.16 o -3 3 1 2280.01 1466.89 49.58 o -1 3 1 42749.84 45008.34 222.69 o 1 3 1 35227.46 37190.12 1441.56 o 3 3 1 31364.81 29638.88 713.40 o 5 3 1 36070.13 37922.69 785.58 o 7 3 1 7571.44 7264.71 469.42 o 9 3 1 3347.21 3428.41 71.85 o 11 3 1 3367.15 3463.72 76.17 o 13 3 1 1063.51 994.85 59.04 o 15 3 1 706.39 852.97 67.45 o 17 3 1 317.22 219.98 73.29 o -18 4 1 0.16 -92.00 92.00 o -16 4 1 9.59 -32.28 130.35 o -14 4 1 0.01 -53.06 103.53 o -12 4 1 170.55 233.08 163.36 o -10 4 1 526.08 439.71 42.91 o -8 4 1 83.05 -71.78 71.78 o -6 4 1 1022.47 1195.85 35.27 o -4 4 1 388.38 381.98 25.36 o -2 4 1 5590.80 5152.53 96.54 o 0 4 1 209.37 298.37 48.37 o 2 4 1 19.83 42.65 51.39 o 4 4 1 7244.79 7357.17 246.84 o 6 4 1 6.18 -30.49 112.87 o 8 4 1 1340.96 1277.50 59.53 o 10 4 1 4.64 -18.90 50.91 o 12 4 1 42.12 -25.87 96.44 o 14 4 1 64.68 -181.73 182.19 o 16 4 1 20.37 -48.56 118.60 o 18 4 1 12.28 -53.70 158.58 o -19 5 1 172.52 -77.90 155.25 o -17 5 1 318.19 317.02 70.58 o -15 5 1 1254.54 1324.60 74.38 o -13 5 1 3095.73 2883.43 77.68 o -11 5 1 3880.47 3856.46 186.71 o -9 5 1 7781.84 8331.97 156.30 o -7 5 1 4193.72 3528.44 169.53 o -5 5 1 4732.22 5296.55 143.01 o -3 5 1 10350.98 9970.15 146.52 o -1 5 1 13543.06 13421.73 164.18 o 1 5 1 31490.35 31007.26 244.64 o 3 5 1 16175.60 16113.03 389.85 o 5 5 1 15369.94 17091.56 389.55 o 7 5 1 8000.72 8078.86 202.54 o 9 5 1 5086.43 4948.56 111.67 o 11 5 1 1121.00 1098.00 77.91 o 13 5 1 1581.69 1469.73 77.91 o 15 5 1 405.79 625.85 97.65 o 17 5 1 272.15 283.83 127.94 o -18 6 1 0.71 -108.31 174.21 o -16 6 1 1.41 135.25 120.11 o -14 6 1 3.18 -104.43 119.99 o -12 6 1 26.14 -107.60 107.60 o -10 6 1 328.90 297.63 58.02 o -8 6 1 1465.42 1584.56 58.92 o -6 6 1 2751.00 2617.00 58.07 o -4 6 1 39.02 47.15 36.82 o -2 6 1 5323.09 5685.55 146.18 o 0 6 1 182.32 249.12 28.21 o 2 6 1 879.28 828.26 45.66 o 4 6 1 484.79 382.04 33.33 o 6 6 1 83.18 220.43 40.69 o 8 6 1 1710.27 1614.76 100.51 o 10 6 1 350.28 355.96 51.85 o 12 6 1 110.83 30.07 64.50 o 14 6 1 18.04 135.02 114.53 o 16 6 1 3.22 -90.19 107.90 o -17 7 1 377.37 396.27 78.53 o -15 7 1 723.12 677.38 85.75 o -13 7 1 1062.16 1053.38 72.35 o -11 7 1 1858.32 2101.04 89.97 o -9 7 1 3394.38 3200.34 71.49 o -7 7 1 4642.07 4650.59 96.74 o -5 7 1 10206.54 9518.17 183.49 o -3 7 1 10218.83 9600.15 178.01 o -1 7 1 6434.81 7118.72 159.44 o 1 7 1 4805.08 4622.20 100.15 o 3 7 1 14053.30 14994.25 258.14 o 5 7 1 5421.20 5002.99 215.50 o 7 7 1 5381.53 5382.30 112.83 o 9 7 1 1895.26 1641.11 64.36 o 11 7 1 2084.86 2059.57 88.01 o 13 7 1 809.50 807.88 69.90 o 15 7 1 556.70 391.15 128.39 o 17 7 1 241.57 262.84 81.10 o -16 8 1 1.03 -65.91 146.88 o -14 8 1 0.59 63.19 121.48 o -12 8 1 1.00 33.55 58.82 o -10 8 1 97.57 96.62 97.35 o -8 8 1 2085.42 2246.91 66.03 o -6 8 1 159.88 70.54 55.85 o -4 8 1 15.73 -11.51 48.47 o -2 8 1 120.88 108.63 36.76 o 0 8 1 153.20 196.10 34.83 o 2 8 1 324.64 264.60 42.35 o 4 8 1 64.96 -3.87 54.06 o 6 8 1 752.74 805.06 49.70 o 8 8 1 6.08 -58.12 95.35 o 10 8 1 758.65 536.66 59.25 o 12 8 1 20.68 6.65 77.26 o 14 8 1 2.18 -7.34 86.17 o 16 8 1 0.72 13.59 151.42 o -15 9 1 149.13 256.38 240.36 o -13 9 1 551.24 487.63 73.68 o -11 9 1 935.49 841.23 70.52 o -9 9 1 1764.44 1575.34 70.01 o -7 9 1 5361.32 5528.74 112.19 o -5 9 1 2962.54 2833.86 71.58 o -3 9 1 5780.88 5783.78 219.72 o -1 9 1 7782.56 7453.46 157.73 o 1 9 1 5796.83 5962.86 122.30 o 3 9 1 512.19 511.97 47.09 o 5 9 1 2088.70 2177.71 74.59 o 7 9 1 2685.36 2750.58 243.68 o 9 9 1 2225.64 2246.12 83.49 o 11 9 1 1396.35 1353.25 77.44 o 13 9 1 575.35 605.85 97.20 o 15 9 1 204.20 -43.95 154.83 o -14 10 1 28.72 89.46 181.74 o -12 10 1 42.08 -70.56 132.75 o -10 10 1 22.83 -125.02 125.63 o -8 10 1 8.84 -102.32 102.32 o -6 10 1 43.87 102.36 62.18 o -4 10 1 717.65 773.21 54.36 o -2 10 1 30.19 -93.98 93.98 o 0 10 1 31.51 -58.39 94.73 o 2 10 1 46.49 -57.14 57.14 o 4 10 1 13.19 3.38 62.73 o 6 10 1 418.87 413.14 56.13 o 8 10 1 102.82 85.74 118.45 o 10 10 1 4.50 -108.42 126.17 o 12 10 1 2.08 -10.53 142.70 o 14 10 1 5.86 -162.45 162.45 o -13 11 1 270.99 -17.26 155.62 o -11 11 1 398.57 325.12 75.55 o -9 11 1 1087.76 1298.19 242.77 o -7 11 1 1507.95 1574.10 75.65 o -5 11 1 2845.85 2658.49 79.57 o -3 11 1 4105.30 4225.70 89.03 o -1 11 1 1318.85 1112.72 83.79 o 1 11 1 1338.62 1155.14 64.54 o 3 11 1 2511.39 2589.67 78.52 o 5 11 1 708.11 804.88 66.04 o 7 11 1 1328.00 1169.94 75.88 o 9 11 1 793.05 842.23 73.07 o 11 11 1 602.54 664.24 79.18 o 13 11 1 402.60 426.85 136.38 o -12 12 1 0.19 12.50 101.08 o -10 12 1 36.05 -99.16 140.94 o -8 12 1 28.14 -79.44 153.71 o -6 12 1 6.66 -126.16 126.16 o -4 12 1 32.83 -116.31 116.31 o -2 12 1 8.62 -39.40 114.46 o 0 12 1 139.32 43.45 114.89 o 2 12 1 57.55 -24.99 112.06 o 4 12 1 0.30 -75.00 123.91 o 6 12 1 67.11 55.58 98.25 o 8 12 1 5.99 -136.32 136.32 o 10 12 1 0.03 -142.29 142.29 o -9 13 1 403.10 370.84 119.65 o -7 13 1 667.14 626.28 98.40 o -5 13 1 935.98 834.43 137.89 o -3 13 1 821.66 728.18 75.39 o -1 13 1 1240.87 1277.91 245.03 o 1 13 1 898.87 947.01 100.67 o 3 13 1 661.46 615.79 72.46 o 5 13 1 869.60 777.03 78.46 o 7 13 1 342.82 312.30 77.71 o 9 13 1 529.28 625.27 102.93 o -8 14 1 0.42 -200.07 215.50 o -6 14 1 1.07 -43.76 139.14 o -4 14 1 0.56 -104.99 144.26 o -2 14 1 70.68 -148.97 148.97 o 0 14 1 1.63 -89.33 151.75 o 2 14 1 0.04 29.46 86.61 o 4 14 1 35.61 111.97 90.70 o 6 14 1 4.28 -131.91 147.21 o -3 15 1 238.44 281.05 158.23 o -1 15 1 367.68 501.19 84.92 o 1 15 1 293.45 384.09 108.20 o 3 15 1 406.18 478.42 83.19 o -20 0 2 315.01 445.46 117.84 o -18 0 2 516.28 582.89 96.45 o -16 0 2 532.95 593.14 87.71 o -14 0 2 779.99 788.44 77.16 o -12 0 2 7015.71 6749.10 204.65 o -10 0 2 14058.04 14361.39 295.37 o -8 0 2 16048.75 17410.59 280.30 o -6 0 2 11508.67 13299.58 207.66 o -4 0 2 1372.90 2611.27 70.53 o -2 0 2 26490.82 29428.65 183.25 o 0 0 2 63138.40 67336.09 263.72 o 2 0 2 12924.16 18487.47 184.75 o 4 0 2 3441.15 4044.10 118.15 o 6 0 2 24409.31 23291.08 312.24 o 8 0 2 12991.00 15671.85 308.33 o 10 0 2 9164.91 8486.33 226.65 o 12 0 2 178.06 -62.69 120.86 o 14 0 2 485.40 553.06 79.87 o 16 0 2 297.59 587.42 91.32 o 18 0 2 301.15 -120.26 225.44 o -19 1 2 3.10 15.41 98.86 o -17 1 2 9.38 44.16 74.70 o -15 1 2 129.87 -21.71 157.18 o -13 1 2 356.93 355.21 47.62 o -11 1 2 415.02 364.74 41.44 o -9 1 2 111.96 -48.52 65.43 o -7 1 2 876.11 980.61 31.22 o -5 1 2 10441.30 13475.78 1071.00 o -3 1 2 424.24 306.38 14.54 o -1 1 2 273.56 326.35 24.71 o 1 1 2 35.30 51.56 11.51 o 3 1 2 3384.71 5303.10 85.56 o 5 1 2 263.69 170.31 23.23 o 7 1 2 280.12 405.02 33.66 o 9 1 2 309.40 497.74 90.57 o 11 1 2 177.09 63.45 47.02 o 13 1 2 250.49 205.22 62.24 o 15 1 2 9.27 -83.93 111.97 o 17 1 2 2.41 144.60 85.18 o -20 2 2 209.69 171.02 145.72 o -18 2 2 343.80 371.81 72.21 o -16 2 2 1141.77 1101.83 71.10 o -14 2 2 2291.72 2224.65 68.93 o -12 2 2 2692.18 2914.98 65.85 o -10 2 2 10823.92 11372.12 228.15 o -8 2 2 4847.67 4730.76 142.86 o -6 2 2 17272.31 17552.61 855.96 o -4 2 2 26570.25 26499.18 752.43 o -2 2 2 113.87 94.65 13.64 o 0 2 2 729.08 549.02 16.41 o 2 2 2 8715.33 10276.35 479.97 o 4 2 2 33744.28 32135.30 317.97 o 6 2 2 7546.24 7793.71 632.62 o 8 2 2 8095.93 7114.88 134.58 o 10 2 2 1802.17 2234.44 58.89 o 12 2 2 1741.59 1774.22 78.97 o 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