#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/21/2222122.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_2222122_Fobs loop_ _publ_author_name 'Tsai, Chen-Yen' 'Lin, Chia-Her' 'Ko, Bao-Tsan' _publ_section_title ; Bis[2-(2H-benzotriazol-2-yl)-4-methylphenolato]palladium(II) ; _journal_coeditor_code RK2144 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m619 _journal_volume 65 _journal_year 2009 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 109.287 _cell_angle_gamma 90.000 _cell_length_a 12.9768 _cell_length_b 5.6990 _cell_length_c 15.6035 _exptl_crystal_F_000 560.00 _reflns_d_resolution_high 0.7489 _[local]_cod_data_source_file rk2144Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' PD2_0m in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 184.64 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 1 0 0 13156.51 3389.19 3525.57 o 2 0 0 1547.13 1235.06 245.48 o 3 0 0 10923.52 6992.30 2035.61 o 4 0 0 3174.06 2104.42 733.10 o 5 0 0 10903.88 7348.51 2276.75 o 6 0 0 7399.96 5564.91 1418.93 o 7 0 0 2506.12 2308.63 87.51 o 8 0 0 2624.47 2534.71 70.80 o 9 0 0 3221.88 3176.04 139.33 o 10 0 0 4352.47 4427.44 134.10 o 11 0 0 1495.06 1618.24 86.78 o 12 0 0 1499.85 1453.85 87.78 o 13 0 0 1995.22 1933.31 105.91 o 14 0 0 547.35 500.90 61.02 o 15 0 0 336.48 373.88 58.15 o 1 1 0 47.61 56.16 10.17 o 2 1 0 820.34 874.97 22.08 o 3 1 0 31.42 36.33 2.75 o 4 1 0 969.96 1002.31 23.90 o 5 1 0 1540.77 1696.20 37.02 o 6 1 0 32.11 36.24 4.65 o 7 1 0 434.37 510.62 15.61 o 8 1 0 88.03 87.77 9.67 o 9 1 0 9.35 10.10 6.96 o 10 1 0 0.03 -4.91 8.40 o 11 1 0 101.27 96.86 19.79 o 12 1 0 238.73 189.98 27.16 o 13 1 0 2.60 2.36 13.95 o 14 1 0 39.48 50.74 31.40 o 15 1 0 34.52 29.07 28.85 o 16 1 0 38.51 51.41 35.27 o 0 2 0 8210.34 7794.80 125.81 o 1 2 0 4698.10 4587.10 68.95 o 2 2 0 3688.43 3485.12 109.63 o 3 2 0 2571.95 2592.61 90.33 o 4 2 0 3098.25 3174.96 95.21 o 5 2 0 4296.24 4274.75 104.44 o 6 2 0 2393.07 1794.77 281.37 o 7 2 0 2674.08 2710.82 87.11 o 8 2 0 2335.82 2392.01 58.90 o 9 2 0 479.49 503.42 23.47 o 10 2 0 511.25 499.00 26.70 o 11 2 0 1294.32 1252.09 81.92 o 12 2 0 1452.37 1399.90 91.09 o 13 2 0 799.66 775.40 73.52 o 14 2 0 388.69 460.00 64.45 o 15 2 0 290.58 289.53 57.82 o 1 3 0 448.32 449.84 27.68 o 2 3 0 20.87 45.44 17.69 o 3 3 0 221.28 218.10 8.97 o 4 3 0 434.58 482.03 14.78 o 5 3 0 354.94 403.19 14.20 o 6 3 0 6.60 11.87 5.02 o 7 3 0 10.69 9.28 5.73 o 8 3 0 112.93 121.17 11.33 o 9 3 0 24.03 21.38 7.94 o 10 3 0 7.69 3.05 8.99 o 11 3 0 1.46 -1.88 17.14 o 12 3 0 20.56 7.41 20.78 o 13 3 0 36.70 16.36 23.44 o 14 3 0 7.09 -1.44 20.45 o 0 4 0 1688.47 1750.57 87.22 o 1 4 0 2179.28 2031.17 66.70 o 2 4 0 551.25 493.28 49.08 o 3 4 0 664.06 625.45 17.74 o 4 4 0 2083.20 2151.81 73.05 o 5 4 0 609.78 599.16 15.89 o 6 4 0 579.52 592.76 19.81 o 7 4 0 587.70 615.98 19.42 o 8 4 0 313.75 333.33 16.54 o 9 4 0 1107.32 1083.46 29.64 o 10 4 0 1169.97 1118.50 37.60 o 11 4 0 430.14 462.65 55.16 o 12 4 0 237.99 244.43 46.87 o 13 4 0 322.89 316.73 54.72 o 1 5 0 158.38 167.76 27.27 o 2 5 0 58.55 42.23 23.44 o 3 5 0 195.52 193.50 9.49 o 4 5 0 5.32 -3.13 3.38 o 5 5 0 0.45 -0.19 4.35 o 6 5 0 35.69 40.38 6.81 o 7 5 0 172.66 174.92 14.10 o 8 5 0 18.76 15.04 7.11 o 9 5 0 0.15 -0.24 6.86 o 10 5 0 23.58 19.97 10.96 o 11 5 0 0.04 8.07 20.12 o 12 5 0 0.34 3.54 20.78 o 0 6 0 466.05 401.30 60.58 o 1 6 0 693.74 606.02 48.66 o 2 6 0 236.85 248.09 13.74 o 3 6 0 357.23 375.61 18.15 o 4 6 0 1439.02 1411.13 40.40 o 5 6 0 698.51 710.37 20.12 o 6 6 0 340.14 362.69 15.13 o 7 6 0 480.48 499.29 18.97 o 8 6 0 371.42 360.79 18.22 o 9 6 0 224.75 226.29 16.41 o 10 6 0 248.02 263.84 28.85 o 1 7 0 4.79 17.25 25.21 o 2 7 0 10.20 0.31 6.97 o 3 7 0 4.70 2.39 5.62 o 4 7 0 3.08 -3.30 6.13 o 5 7 0 2.20 5.73 7.68 o 6 7 0 15.72 12.33 8.82 o -16 1 1 425.77 319.60 59.26 o -15 1 1 611.00 651.25 73.07 o -14 1 1 906.47 831.34 77.94 o -13 1 1 1394.21 1402.25 63.08 o -12 1 1 791.73 802.39 46.36 o -11 1 1 252.77 298.54 46.76 o -10 1 1 3555.49 3460.05 149.57 o -9 1 1 5806.86 5669.13 158.01 o -8 1 1 1364.02 1315.16 37.83 o -7 1 1 5069.79 5264.04 131.59 o -6 1 1 7835.24 8302.58 170.06 o -5 1 1 4358.04 4325.23 84.83 o -4 1 1 7157.78 7200.65 172.20 o -3 1 1 2966.32 3028.24 81.70 o -2 1 1 8079.17 8174.65 258.55 o -1 1 1 7081.25 6787.52 124.91 o 0 1 1 6912.41 6825.61 43.18 o 1 1 1 15617.29 15266.19 267.83 o 2 1 1 4812.01 4863.70 136.93 o 3 1 1 11020.61 11225.43 262.13 o 4 1 1 8821.13 9163.35 184.34 o 5 1 1 3895.91 3818.97 111.71 o 6 1 1 3360.51 3269.95 91.79 o 7 1 1 2545.07 2636.68 73.53 o 8 1 1 3912.23 3896.44 128.25 o 9 1 1 1493.31 1542.41 47.65 o 10 1 1 160.85 183.57 23.95 o 11 1 1 1330.72 1306.93 57.87 o 12 1 1 1386.93 1413.40 61.80 o 13 1 1 897.85 906.60 52.86 o 14 1 1 850.03 851.13 80.48 o 15 1 1 403.83 289.53 55.61 o -15 2 1 12.72 13.49 25.76 o -14 2 1 4.16 -5.20 21.34 o -13 2 1 1.37 3.54 20.12 o -12 2 1 39.47 33.05 24.43 o -11 2 1 138.51 116.63 32.17 o -10 2 1 0.73 0.71 6.43 o -9 2 1 144.12 132.76 10.80 o -8 2 1 114.68 110.26 9.24 o -7 2 1 27.51 38.93 5.99 o -6 2 1 92.71 65.51 16.64 o -5 2 1 591.85 649.85 18.14 o -4 2 1 660.95 731.69 17.95 o -3 2 1 56.61 66.95 3.87 o -2 2 1 1.74 0.81 2.34 o -1 2 1 1256.39 1180.10 35.33 o 0 2 1 260.12 258.33 17.66 o 1 2 1 833.37 806.50 23.29 o 2 2 1 541.48 517.09 14.00 o 3 2 1 95.43 103.55 5.06 o 4 2 1 31.98 29.63 4.70 o 5 2 1 4042.33 4340.62 114.03 o 6 2 1 62.34 84.80 6.80 o 7 2 1 12.74 6.01 5.07 o 8 2 1 140.15 150.62 11.57 o 9 2 1 230.37 228.71 14.55 o 10 2 1 154.74 166.20 25.11 o 11 2 1 331.67 339.50 48.42 o 12 2 1 0.33 -11.39 15.81 o 13 2 1 0.09 -11.72 20.67 o 14 2 1 6.67 -2.32 21.23 o 15 2 1 25.05 20.89 30.07 o -15 3 1 182.45 161.85 47.87 o -14 3 1 642.45 517.38 67.77 o -13 3 1 344.70 375.98 56.05 o -12 3 1 177.42 178.32 40.79 o -11 3 1 347.61 385.05 49.75 o -10 3 1 924.40 888.06 27.90 o -9 3 1 1965.45 1937.65 37.30 o -8 3 1 1024.80 1004.89 25.43 o -7 3 1 470.28 451.47 16.35 o -6 3 1 654.17 622.16 16.95 o -5 3 1 1208.91 1145.59 30.72 o -4 3 1 4530.13 4893.98 173.41 o -3 3 1 2987.24 2943.22 92.54 o -2 3 1 215.47 164.34 19.43 o -1 3 1 1424.02 1246.19 44.58 o 0 3 1 2766.06 2709.58 64.79 o 1 3 1 1486.11 1332.69 59.03 o 2 3 1 1813.14 1642.55 26.22 o 3 3 1 3100.15 2973.88 74.05 o 4 3 1 3861.61 3955.39 109.30 o 5 3 1 1467.20 1459.29 38.15 o 6 3 1 590.26 564.24 17.30 o 7 3 1 948.78 926.66 24.89 o 8 3 1 1407.47 1466.15 31.72 o 9 3 1 1628.07 1650.52 39.96 o 10 3 1 623.10 667.04 43.42 o 11 3 1 475.92 475.04 55.50 o 12 3 1 836.03 831.78 74.95 o 13 3 1 420.12 420.20 60.91 o 14 3 1 282.92 270.63 55.28 o -14 4 1 4.01 -15.48 20.56 o -13 4 1 6.87 9.73 25.76 o -12 4 1 0.66 -4.42 16.80 o -11 4 1 5.62 0.42 11.71 o -10 4 1 31.88 23.12 9.03 o -9 4 1 184.75 176.58 14.00 o -8 4 1 106.07 114.58 11.06 o -7 4 1 321.43 323.29 15.25 o -6 4 1 14.52 25.68 5.72 o -5 4 1 4.47 -0.29 3.82 o -4 4 1 13.45 9.88 3.19 o -3 4 1 60.87 66.54 6.50 o -2 4 1 3.65 2.33 8.80 o -1 4 1 8.74 16.26 10.35 o 0 4 1 80.40 107.63 19.28 o 1 4 1 390.85 401.60 37.48 o 2 4 1 16.64 10.18 7.10 o 3 4 1 15.61 13.80 3.78 o 4 4 1 2.96 3.41 3.32 o 5 4 1 8.85 11.36 4.72 o 6 4 1 24.98 25.28 6.51 o 7 4 1 5.83 5.03 5.60 o 8 4 1 52.74 44.31 8.94 o 9 4 1 116.05 98.18 12.23 o 10 4 1 37.57 27.97 16.40 o 11 4 1 4.74 13.93 20.56 o 12 4 1 21.60 8.62 23.11 o 13 4 1 5.43 -0.66 21.23 o -12 5 1 203.77 153.00 42.23 o -11 5 1 416.01 440.99 41.29 o -10 5 1 400.65 417.27 23.24 o -9 5 1 584.93 579.35 21.92 o -8 5 1 622.11 622.29 20.91 o -7 5 1 101.46 98.25 9.55 o -6 5 1 667.87 700.99 18.28 o -5 5 1 1212.27 1221.87 21.38 o -4 5 1 426.55 411.60 12.21 o -3 5 1 1560.87 1563.49 55.27 o -2 5 1 1547.99 1473.20 92.53 o -1 5 1 494.06 448.17 37.57 o 0 5 1 717.43 750.06 55.50 o 1 5 1 767.72 714.38 46.50 o 2 5 1 556.98 521.65 29.30 o 3 5 1 953.70 943.66 29.61 o 4 5 1 2363.11 2442.33 64.38 o 5 5 1 588.30 614.33 17.14 o 6 5 1 1.52 2.09 4.96 o 7 5 1 734.91 737.94 21.72 o 8 5 1 1483.45 1445.19 46.09 o 9 5 1 491.65 500.29 21.44 o 10 5 1 334.47 352.19 36.15 o 11 5 1 369.53 379.63 55.50 o -10 6 1 0.01 0.09 9.20 o -9 6 1 0.08 0.02 7.50 o -8 6 1 4.91 -0.81 6.65 o -7 6 1 14.61 11.60 6.65 o -6 6 1 0.54 -4.08 5.07 o -5 6 1 69.34 76.88 8.61 o -4 6 1 25.64 20.31 6.80 o -3 6 1 8.97 9.11 4.99 o -2 6 1 42.83 44.00 27.97 o -1 6 1 221.79 245.23 50.96 o 0 6 1 0.04 -3.86 11.33 o 1 6 1 245.74 217.79 17.05 o 2 6 1 16.89 12.16 7.28 o 3 6 1 136.19 124.70 9.30 o 4 6 1 35.26 32.28 6.63 o 5 6 1 2.08 -2.99 4.98 o 6 6 1 32.48 26.11 6.91 o 7 6 1 6.46 3.28 6.39 o 8 6 1 23.81 16.00 8.22 o 9 6 1 0.01 -3.66 7.99 o -6 7 1 235.74 231.71 16.73 o -5 7 1 437.88 451.43 19.85 o -4 7 1 188.09 183.48 14.54 o -3 7 1 332.78 330.86 17.31 o -2 7 1 435.54 385.37 31.67 o -1 7 1 334.42 309.10 63.68 o 0 7 1 483.73 510.08 75.17 o 1 7 1 208.24 220.98 15.56 o 2 7 1 158.50 158.29 17.71 o 3 7 1 282.51 296.24 13.84 o 4 7 1 338.20 370.12 20.63 o 5 7 1 307.27 325.24 18.22 o 6 7 1 135.21 132.57 14.49 o -16 0 2 884.27 835.10 82.14 o -15 0 2 1383.42 1423.56 98.72 o -14 0 2 1128.17 1126.84 84.68 o -13 0 2 1958.46 1914.96 102.04 o -12 0 2 1146.77 1020.60 71.75 o -11 0 2 1054.92 1187.98 73.29 o -10 0 2 2661.54 2667.98 107.27 o -9 0 2 1546.58 1496.27 34.21 o -8 0 2 1982.26 1873.34 35.35 o -7 0 2 4869.96 4384.49 160.80 o -6 0 2 7414.69 7941.89 88.86 o -5 0 2 13855.25 6951.40 3691.87 o -4 0 2 8300.24 5821.27 2148.44 o -3 0 2 3041.02 2032.01 640.55 o -2 0 2 7629.53 4136.26 2556.50 o -1 0 2 23865.83 9968.34 6176.15 o 0 0 2 8341.77 5270.79 2325.94 o 1 0 2 254.09 194.25 64.44 o 2 0 2 3145.03 2416.01 576.20 o 3 0 2 2978.29 2937.46 105.84 o 4 0 2 1672.12 1461.68 99.19 o 5 0 2 10949.18 11663.61 442.20 o 6 0 2 4001.60 2788.81 708.92 o 7 0 2 1289.45 1010.05 142.38 o 8 0 2 6181.10 5944.08 258.59 o 9 0 2 1909.36 1971.56 88.88 o 10 0 2 141.90 98.50 29.07 o 11 0 2 318.82 388.25 48.86 o 12 0 2 1866.05 1731.11 98.17 o 13 0 2 401.61 330.55 51.18 o 14 0 2 284.06 315.73 52.73 o -16 1 2 2.12 -17.25 21.56 o -15 1 2 2.19 -1.88 24.21 o -14 1 2 76.30 45.33 20.83 o -13 1 2 19.45 -4.04 13.27 o -12 1 2 133.24 143.06 23.90 o -11 1 2 912.87 882.75 58.65 o -10 1 2 477.54 444.55 19.73 o -9 1 2 268.97 272.70 14.14 o -8 1 2 186.52 192.61 11.14 o -7 1 2 74.59 71.40 6.50 o -6 1 2 401.17 437.36 11.46 o -5 1 2 393.05 395.15 10.82 o -4 1 2 59.04 65.43 4.33 o -3 1 2 1.80 6.38 2.14 o -2 1 2 5092.39 4514.34 439.61 o -1 1 2 5656.00 6064.34 132.77 o 0 1 2 514.92 550.98 7.78 o 1 1 2 1.63 2.34 1.90 o 2 1 2 50.29 55.55 3.35 o 3 1 2 36.89 48.61 3.77 o 4 1 2 0.19 -0.75 2.71 o 5 1 2 513.47 571.83 15.14 o 6 1 2 7.28 3.01 4.00 o 7 1 2 83.77 95.73 8.89 o 8 1 2 294.30 322.55 15.98 o 9 1 2 434.25 441.39 21.67 o 10 1 2 74.73 79.65 18.69 o 11 1 2 20.63 6.94 13.35 o 12 1 2 0.22 -0.41 12.62 o 13 1 2 5.89 -3.76 21.67 o 14 1 2 0.03 0.88 20.67 o 15 1 2 58.35 62.57 34.82 o -16 2 2 356.18 332.76 62.46 o -15 2 2 334.46 384.83 61.02 o -14 2 2 563.19 618.75 68.65 o -13 2 2 964.27 842.17 74.29 o -12 2 2 439.69 466.08 54.39 o -11 2 2 563.75 593.21 56.82 o -10 2 2 1363.32 1373.82 32.33 o -9 2 2 2419.44 2526.72 57.89 o -8 2 2 2464.34 2477.81 75.73 o -7 2 2 1347.43 1341.79 33.73 o -6 2 2 4891.37 3836.73 582.85 o -5 2 2 5043.68 5027.90 116.32 o -4 2 2 1072.68 999.93 28.73 o -3 2 2 3264.46 3266.02 125.46 o -2 2 2 3437.84 3245.38 110.92 o -1 2 2 2888.58 2487.61 133.05 o 0 2 2 3893.02 3454.01 97.36 o 1 2 2 5220.33 5105.80 127.58 o 2 2 2 7962.38 8569.28 242.19 o 3 2 2 3261.07 3175.72 101.95 o 4 2 2 2204.19 2018.29 64.38 o 5 2 2 2688.89 2838.79 99.13 o 6 2 2 1450.48 1340.51 45.58 o 7 2 2 3280.56 3399.16 144.49 o 8 2 2 2358.79 2428.96 61.19 o 9 2 2 304.24 336.26 19.14 o 10 2 2 706.37 649.37 59.92 o 11 2 2 1403.74 1344.07 88.22 o 12 2 2 1146.34 1079.75 84.13 o 13 2 2 658.58 689.72 72.41 o 14 2 2 309.91 237.68 52.40 o 15 2 2 223.08 166.49 50.30 o -15 3 2 6.49 -7.30 23.22 o -14 3 2 28.21 32.94 27.64 o -13 3 2 37.97 20.67 23.88 o -12 3 2 56.78 48.55 18.40 o -11 3 2 0.12 -2.92 10.06 o -10 3 2 0.23 -3.77 6.15 o -9 3 2 0.04 -5.53 5.53 o -8 3 2 126.25 126.52 11.03 o -7 3 2 11.56 10.24 5.68 o -6 3 2 23.94 30.04 5.95 o -5 3 2 124.14 117.99 7.41 o -4 3 2 90.52 87.93 5.42 o -3 3 2 615.41 664.60 23.12 o -2 3 2 478.54 469.20 21.50 o -1 3 2 264.88 313.63 23.61 o 0 3 2 101.13 116.95 8.78 o 1 3 2 552.06 589.58 19.59 o 2 3 2 39.68 51.00 3.95 o 3 3 2 97.38 114.14 5.46 o 4 3 2 240.09 299.01 12.17 o 5 3 2 63.32 68.63 7.36 o 6 3 2 124.47 140.13 10.37 o 7 3 2 24.80 13.71 7.50 o 8 3 2 123.92 137.50 13.95 o 9 3 2 11.64 13.48 8.90 o 10 3 2 29.23 5.31 18.13 o 11 3 2 66.71 55.94 28.08 o 12 3 2 0.20 1.99 19.57 o 13 3 2 2.12 -16.36 17.91 o 14 3 2 2.55 38.91 31.40 o -14 4 2 311.85 277.37 54.94 o -13 4 2 423.28 372.67 56.71 o -12 4 2 279.84 301.10 34.43 o -11 4 2 575.70 595.34 65.17 o -10 4 2 1182.33 1103.53 32.88 o -9 4 2 769.88 780.77 24.73 o -8 4 2 48.61 53.94 8.82 o -7 4 2 143.69 150.87 10.79 o -6 4 2 1952.83 1886.02 44.32 o -5 4 2 2703.93 2753.54 86.17 o -4 4 2 1467.85 1550.61 59.03 o -3 4 2 955.88 924.48 30.89 o -2 4 2 1844.16 1742.83 41.97 o -1 4 2 2358.93 2289.49 70.29 o 0 4 2 835.78 703.69 37.04 o 1 4 2 977.02 912.78 25.82 o 2 4 2 2139.02 1982.06 29.97 o 3 4 2 1648.09 1660.33 41.44 o 4 4 2 1363.08 1340.51 43.08 o 5 4 2 1044.37 1081.08 21.93 o 6 4 2 995.01 993.62 26.86 o 7 4 2 1534.37 1508.49 36.88 o 8 4 2 1122.06 1112.41 32.68 o 9 4 2 923.59 899.91 31.77 o 10 4 2 611.43 618.35 44.23 o 11 4 2 237.70 277.70 47.98 o 12 4 2 551.97 562.37 66.66 o 13 4 2 398.21 345.36 60.58 o -12 5 2 3.62 -8.89 15.15 o -11 5 2 18.48 9.68 13.21 o -10 5 2 3.55 4.29 7.13 o -9 5 2 6.39 0.29 6.51 o -8 5 2 37.09 25.14 7.50 o -7 5 2 59.47 54.46 7.96 o -6 5 2 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