#------------------------------------------------------------------------------ #$Date: 2010-11-03 10:57:48 +0200 (Wed, 03 Nov 2010) $ #$Revision: 1704 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2227027.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_2227027_Fobs loop_ _publ_author_name 'Lin, Meng-Ling' 'Tsai, Chen-Yen' 'Li, Chen-Yu' 'Huang, Bor-Hunn' 'Ko, Bao-Tsan' _publ_section_title ; Bis{1-[(E)-(2-methylphenyl)diazenyl]-2-naphtholato}palladium(II) ; _journal_coeditor_code NK2047 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1022 _journal_volume 66 _journal_year 2010 _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 94.151 _cell_angle_gamma 90.000 _cell_length_a 22.9997 _cell_length_b 4.8374 _cell_length_c 24.7294 _exptl_crystal_F_000 1280.00 _reflns_d_resolution_high 0.7492 _[local]_cod_data_source_file nk2047Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' PD_0m in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 421.88 _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 94098.59 92876.80 2110.78 o 4 0 0 4058.40 4345.31 53.57 o 6 0 0 45841.52 46181.53 417.23 o 8 0 0 5758.08 5711.23 78.48 o 10 0 0 52636.43 56240.56 734.47 o 12 0 0 39147.83 39736.85 542.03 o 14 0 0 1757.81 1298.70 51.31 o 16 0 0 5223.45 4687.69 121.60 o 18 0 0 6379.47 6334.09 159.46 o 20 0 0 3308.12 3332.56 100.23 o 22 0 0 1915.78 2047.97 81.56 o 24 0 0 1453.00 1573.00 78.29 o 26 0 0 2266.30 2482.75 101.45 o 28 0 0 1180.57 1277.47 99.01 o 30 0 0 704.10 841.73 113.49 o 1 1 0 14724.55 16238.20 218.41 o 3 1 0 46240.86 50349.87 620.77 o 5 1 0 7174.67 7318.06 65.52 o 7 1 0 9866.09 9879.24 113.33 o 9 1 0 6896.49 8221.30 82.50 o 11 1 0 4.23 -5.43 5.43 o 13 1 0 300.13 321.07 19.28 o 15 1 0 55.68 -8.79 8.79 o 17 1 0 94.05 10.54 13.84 o 19 1 0 112.69 57.80 19.86 o 21 1 0 56.17 21.71 15.93 o 23 1 0 48.02 2.30 14.38 o 25 1 0 111.00 27.24 17.43 o 27 1 0 0.10 -15.62 15.62 o 29 1 0 18.50 -9.23 19.31 o 0 2 0 16418.45 15209.75 389.65 o 2 2 0 24456.56 23802.59 818.08 o 4 2 0 32472.20 35366.90 533.92 o 6 2 0 40601.44 41517.34 457.48 o 8 2 0 24548.08 23824.15 207.11 o 10 2 0 3676.73 3622.63 55.50 o 12 2 0 2284.11 1856.84 45.32 o 14 2 0 4554.81 4335.27 89.35 o 16 2 0 4199.84 4243.65 75.81 o 18 2 0 2754.78 2887.51 92.36 o 20 2 0 1699.47 1707.99 67.14 o 22 2 0 2011.87 1989.41 91.83 o 24 2 0 1715.14 1637.21 74.69 o 26 2 0 779.96 837.90 70.71 o 28 2 0 347.19 188.93 104.98 o 1 3 0 1141.11 1215.69 66.84 o 3 3 0 817.02 867.83 57.47 o 5 3 0 16.88 -13.70 13.70 o 7 3 0 116.76 122.19 14.11 o 9 3 0 876.99 797.86 32.65 o 11 3 0 261.43 98.00 18.12 o 13 3 0 114.28 55.36 17.27 o 15 3 0 766.95 722.85 48.18 o 17 3 0 297.72 144.19 25.08 o 19 3 0 0.37 -18.24 18.24 o 21 3 0 104.91 37.52 25.58 o 23 3 0 1.52 -20.74 20.74 o 25 3 0 81.66 65.28 30.98 o 27 3 0 34.26 14.69 30.90 o 0 4 0 6830.48 6315.80 251.57 o 2 4 0 4108.19 3970.26 136.43 o 4 4 0 3245.10 3221.27 168.35 o 6 4 0 1507.93 1355.70 67.44 o 8 4 0 555.53 502.78 34.97 o 10 4 0 2895.02 2893.98 85.09 o 12 4 0 3039.90 3095.72 94.44 o 14 4 0 2330.29 2214.35 84.70 o 16 4 0 1310.29 1330.01 87.54 o 18 4 0 44.49 23.38 62.42 o 20 4 0 111.43 86.02 41.73 o 22 4 0 444.18 383.60 70.43 o 24 4 0 485.85 378.30 105.93 o 1 5 0 0.88 5.67 47.29 o 3 5 0 17.77 -3.78 43.51 o 5 5 0 158.75 145.65 62.42 o 7 5 0 58.29 49.18 52.96 o 9 5 0 50.32 45.40 45.40 o 11 5 0 84.56 134.30 62.42 o 13 5 0 36.93 60.53 56.75 o 15 5 0 16.80 -37.83 45.40 o 17 5 0 102.02 117.27 71.88 o 19 5 0 0.10 3.78 58.64 o 4 6 0 351.48 483.50 70.21 o 6 6 0 414.59 414.20 69.20 o 8 6 0 429.90 373.06 70.55 o 10 6 0 549.60 472.88 113.49 o -29 1 1 722.98 638.63 52.66 o -27 1 1 999.92 1057.31 54.80 o -25 1 1 1335.56 1465.72 59.92 o -23 1 1 2411.99 2509.87 65.30 o -21 1 1 3385.45 3452.45 73.36 o -19 1 1 2369.37 2350.92 68.52 o -17 1 1 5372.09 5323.86 85.42 o -15 1 1 10602.85 10852.60 122.47 o -13 1 1 7612.59 7709.99 98.01 o -11 1 1 7235.63 6501.64 68.03 o -9 1 1 9963.55 9586.02 82.55 o -7 1 1 10057.50 9280.88 68.86 o -5 1 1 37239.69 38001.10 264.06 o -3 1 1 57118.41 59115.67 559.15 o -1 1 1 37859.89 38120.07 415.87 o 1 1 1 17389.66 16598.30 221.69 o 3 1 1 91647.55 94825.49 1154.98 o 5 1 1 177985.06 182509.61 2130.74 o 7 1 1 47233.82 47442.54 332.85 o 9 1 1 16152.29 16379.62 125.96 o 11 1 1 14259.21 14211.80 124.55 o 13 1 1 10074.61 9689.54 107.57 o 15 1 1 11535.10 11472.91 127.86 o 17 1 1 6555.69 6617.05 106.11 o 19 1 1 2540.04 2493.44 57.93 o 21 1 1 2117.34 2273.71 81.22 o 23 1 1 1495.95 1614.31 59.65 o 25 1 1 1607.19 1759.87 65.16 o 27 1 1 1087.55 1160.42 57.80 o 29 1 1 603.49 679.78 55.30 o -28 2 1 12.03 -7.24 40.67 o -26 2 1 4.51 -19.42 19.42 o -24 2 1 116.87 91.44 25.72 o -22 2 1 77.86 21.06 20.76 o -20 2 1 20.82 6.25 16.38 o -18 2 1 13.55 -13.45 13.45 o -16 2 1 1.28 -14.60 14.60 o -14 2 1 65.91 40.55 11.34 o -12 2 1 1401.01 1210.52 36.71 o -10 2 1 4258.62 4738.01 65.68 o -8 2 1 489.62 386.46 12.69 o -6 2 1 3970.84 4455.75 68.35 o -4 2 1 0.78 -12.65 12.65 o -2 2 1 1572.19 1759.05 122.00 o 0 2 1 47.33 12.03 16.68 o 2 2 1 623.83 644.05 42.12 o 4 2 1 1667.07 1850.65 46.13 o 6 2 1 474.79 341.80 26.56 o 8 2 1 15556.66 16647.94 150.21 o 10 2 1 2307.94 2269.75 40.45 o 12 2 1 2806.82 2740.23 57.13 o 14 2 1 9.67 -10.32 10.32 o 16 2 1 60.74 -7.41 15.41 o 18 2 1 26.29 -3.38 13.87 o 20 2 1 15.13 -9.20 17.68 o 22 2 1 304.98 316.53 45.69 o 24 2 1 152.87 112.60 26.21 o 26 2 1 9.66 -20.03 20.03 o 28 2 1 3.97 -21.79 26.70 o -27 3 1 697.97 729.56 171.18 o -25 3 1 94.21 42.35 32.72 o -23 3 1 619.67 636.68 62.33 o -21 3 1 2688.78 2918.44 112.03 o -19 3 1 1852.17 1845.26 84.45 o -17 3 1 2947.51 2993.21 100.56 o -15 3 1 832.79 781.14 59.76 o -13 3 1 35.36 -14.80 15.52 o -11 3 1 5817.40 5984.22 118.06 o -9 3 1 10901.60 11054.58 179.37 o -7 3 1 4863.23 4608.21 79.14 o -5 3 1 6982.58 6961.57 96.25 o -3 3 1 3153.89 2793.05 98.73 o -1 3 1 5252.11 5220.11 142.33 o 1 3 1 19570.38 19887.54 370.48 o 3 3 1 11608.85 12141.69 357.50 o 5 3 1 5334.43 5143.66 90.49 o 7 3 1 6717.19 6283.27 76.14 o 9 3 1 9349.36 9495.01 134.30 o 11 3 1 7725.13 7463.20 139.27 o 13 3 1 2772.77 2496.10 118.76 o 15 3 1 1672.65 1765.82 102.30 o 17 3 1 1318.47 1258.61 65.36 o 19 3 1 1778.76 1823.14 81.53 o 21 3 1 2112.09 2380.64 102.00 o 23 3 1 383.43 234.08 37.13 o 25 3 1 137.47 72.30 29.31 o 27 3 1 463.26 510.71 126.73 o -24 4 1 4.22 47.29 68.09 o -22 4 1 94.65 118.71 50.04 o -20 4 1 4.62 -10.03 33.12 o -18 4 1 328.99 258.44 52.48 o -16 4 1 699.19 666.74 73.79 o -14 4 1 20.09 5.10 20.99 o -12 4 1 434.02 355.84 39.17 o -10 4 1 65.50 15.39 28.15 o -8 4 1 806.89 920.16 65.78 o -6 4 1 398.56 380.99 28.66 o -4 4 1 226.40 230.09 25.69 o -2 4 1 138.02 187.28 53.91 o 0 4 1 23.93 24.51 30.68 o 2 4 1 75.19 51.07 49.18 o 4 4 1 436.22 506.93 79.44 o 6 4 1 78.58 32.93 12.70 o 8 4 1 23.53 -9.24 13.36 o 10 4 1 812.72 702.05 108.41 o 12 4 1 41.58 -14.97 29.91 o 14 4 1 0.79 -22.74 22.74 o 16 4 1 88.76 63.69 46.34 o 18 4 1 177.20 108.46 39.44 o 20 4 1 145.20 78.87 39.30 o 22 4 1 24.72 -31.86 37.68 o -19 5 1 191.09 312.10 105.93 o -17 5 1 385.01 357.50 109.71 o -15 5 1 652.21 588.26 109.71 o -13 5 1 882.28 868.85 81.27 o -11 5 1 277.28 265.22 56.74 o -9 5 1 184.04 178.54 48.09 o -7 5 1 1623.39 1882.07 145.65 o -5 5 1 2243.33 2423.04 160.78 o -3 5 1 849.17 845.51 107.82 o -1 5 1 894.45 863.18 59.80 o 1 5 1 990.28 981.53 73.50 o 3 5 1 1047.19 902.26 107.82 o 5 5 1 1700.45 1675.89 141.86 o 7 5 1 1179.57 1070.60 115.38 o 9 5 1 529.87 595.83 94.58 o 11 5 1 511.11 450.18 81.34 o 13 5 1 783.71 724.45 102.14 o 15 5 1 942.19 938.20 113.49 o 17 5 1 649.56 663.92 121.06 o 19 5 1 338.12 315.88 104.03 o -10 6 1 0.40 5.67 60.53 o -8 6 1 18.34 9.46 64.31 o -6 6 1 10.90 17.05 42.74 o -4 6 1 0.10 -13.87 39.86 o 2 6 1 0.16 -20.81 56.75 o 4 6 1 0.71 -7.01 38.51 o 6 6 1 6.20 -5.67 37.45 o 8 6 1 34.24 27.89 44.45 o 10 6 1 1.96 71.88 73.77 o -30 0 2 438.35 558.00 100.25 o -28 0 2 1674.61 1748.27 117.37 o -26 0 2 4399.70 4890.62 144.03 o -24 0 2 1033.18 1019.22 75.27 o -22 0 2 1508.67 1443.95 138.38 o -20 0 2 5126.84 5363.43 242.76 o -18 0 2 4856.14 4856.22 118.94 o -16 0 2 4217.77 3843.60 97.61 o -14 0 2 7838.12 8005.43 149.89 o -12 0 2 27328.90 27395.29 389.47 o -10 0 2 23437.99 23730.96 301.71 o -8 0 2 3314.52 3398.92 49.98 o -6 0 2 3423.14 3227.40 44.13 o -4 0 2 686.60 781.89 16.65 o -2 0 2 19352.30 20429.96 206.50 o 0 0 2 64471.09 67219.45 2098.65 o 2 0 2 65945.34 69633.62 769.23 o 4 0 2 90820.35 92032.48 1051.61 o 6 0 2 14151.76 14196.54 175.47 o 8 0 2 22102.81 22401.58 275.63 o 10 0 2 46513.00 46048.44 660.68 o 12 0 2 28833.33 28945.82 499.55 o 14 0 2 24344.98 25142.30 370.86 o 16 0 2 8312.93 8568.58 203.02 o 18 0 2 1983.02 1950.83 71.47 o 20 0 2 3603.69 3515.04 103.85 o 22 0 2 2142.28 2177.48 114.21 o 24 0 2 1457.01 1659.43 126.31 o 26 0 2 1232.28 1499.82 132.82 o 28 0 2 1071.77 1128.51 94.53 o 30 0 2 1084.52 1161.40 128.62 o -29 1 2 25.86 1.15 19.93 o -27 1 2 20.34 20.46 16.97 o -25 1 2 146.95 62.24 27.22 o -23 1 2 93.51 39.61 16.35 o -21 1 2 1.94 -9.39 12.53 o -19 1 2 41.22 -11.44 11.44 o -17 1 2 376.47 230.51 33.31 o -15 1 2 4.74 -6.54 6.54 o -13 1 2 447.58 447.36 20.65 o -11 1 2 2407.02 2440.41 36.53 o -9 1 2 233.07 292.35 11.70 o -7 1 2 4701.25 4567.43 41.98 o -5 1 2 34491.99 36403.78 254.58 o -3 1 2 18802.66 19357.18 163.08 o -1 1 2 12715.20 12888.89 122.83 o 1 1 2 4540.20 4416.93 55.21 o 3 1 2 1381.22 1399.06 20.13 o 5 1 2 23612.53 25507.08 192.82 o 7 1 2 5983.12 6877.40 69.10 o 9 1 2 8824.64 10397.60 84.32 o 11 1 2 335.01 258.45 20.18 o 13 1 2 1206.60 1144.85 30.44 o 15 1 2 445.79 329.15 22.02 o 17 1 2 165.08 165.73 16.74 o 19 1 2 113.75 34.32 14.45 o 21 1 2 28.79 -13.69 14.17 o 23 1 2 166.26 71.08 24.32 o 25 1 2 80.11 22.26 17.60 o 27 1 2 19.41 -8.24 16.41 o 29 1 2 12.69 -18.66 18.66 o -28 2 2 562.78 398.13 213.74 o -26 2 2 1118.43 1025.83 75.31 o -24 2 2 2131.49 2157.51 84.51 o -22 2 2 2080.38 2101.52 79.42 o -20 2 2 2357.86 2247.91 82.45 o -18 2 2 3550.16 3518.60 81.61 o -16 2 2 4641.14 4769.98 85.41 o -14 2 2 6080.63 5868.99 92.04 o -12 2 2 6537.81 6056.80 91.78 o -10 2 2 2573.57 2751.01 41.69 o -8 2 2 1432.43 1146.85 19.92 o -6 2 2 14018.72 13445.87 255.54 o -4 2 2 32766.66 34432.62 340.65 o -2 2 2 16353.53 15697.38 398.17 o 0 2 2 5185.28 4402.23 108.85 o 2 2 2 2437.50 2139.31 104.03 o 4 2 2 17281.16 17338.45 228.86 o 6 2 2 29625.91 31103.44 522.26 o 8 2 2 24278.95 25710.03 210.79 o 10 2 2 26922.11 28175.94 252.93 o 12 2 2 8139.02 7900.38 111.53 o 14 2 2 2754.45 2471.37 72.35 o 16 2 2 4506.62 4707.47 149.07 o 18 2 2 1364.80 1424.83 57.76 o 20 2 2 3198.20 3256.38 131.77 o 22 2 2 4970.03 4858.25 143.20 o 24 2 2 607.23 492.94 47.17 o 26 2 2 422.75 444.07 56.08 o 28 2 2 417.99 277.71 68.09 o -27 3 2 0.01 23.69 39.72 o -25 3 2 2.38 16.37 23.25 o -23 3 2 54.76 60.36 25.59 o -21 3 2 23.01 3.42 31.57 o -19 3 2 54.80 2.77 20.91 o -17 3 2 2.50 -16.26 16.26 o -15 3 2 12.02 4.80 13.88 o -13 3 2 2076.61 1954.49 67.80 o -11 3 2 252.00 141.16 36.28 o -9 3 2 275.30 227.77 31.16 o -7 3 2 98.38 53.64 13.92 o -5 3 2 274.75 312.40 18.45 o -3 3 2 3238.35 3326.71 107.36 o -1 3 2 1693.11 1794.15 89.85 o 1 3 2 512.97 610.90 79.44 o 3 3 2 453.32 427.48 64.31 o 5 3 2 0.90 -3.90 8.53 o 7 3 2 165.87 143.16 15.51 o 9 3 2 20.86 -14.53 14.53 o 11 3 2 492.40 395.16 34.29 o 13 3 2 3335.47 3190.18 88.98 o 15 3 2 355.15 193.63 32.83 o 17 3 2 360.38 190.63 28.35 o 19 3 2 127.05 66.62 27.10 o 21 3 2 6.60 -11.20 20.11 o 23 3 2 65.94 33.59 25.22 o 25 3 2 21.26 35.41 24.69 o -24 4 2 409.58 395.33 113.49 o -22 4 2 838.36 950.45 93.95 o -20 4 2 641.81 590.79 76.20 o -18 4 2 576.05 470.15 85.12 o -16 4 2 1262.02 1493.57 84.09 o -14 4 2 1215.26 1244.99 117.34 o -12 4 2 2568.99 2519.09 75.65 o -10 4 2 2187.24 2154.10 104.25 o -8 4 2 671.94 644.70 52.68 o -6 4 2 931.84 818.09 36.78 o -4 4 2 1121.94 1084.17 54.06 o -2 4 2 5344.88 5343.82 161.57 o 0 4 2 6967.02 7504.28 200.41 o 2 4 2 1963.19 2043.73 89.89 o 4 4 2 2778.95 2661.38 65.38 o 6 4 2 2285.25 2340.76 64.00 o 8 4 2 1402.48 1270.69 52.31 o 10 4 2 2171.85 2315.80 77.27 o 12 4 2 1631.81 1648.56 70.68 o 14 4 2 2096.29 2092.22 100.29 o 16 4 2 2238.86 1982.11 103.65 o 18 4 2 1138.40 1035.78 82.89 o 20 4 2 398.15 230.65 65.26 o 22 4 2 133.13 105.82 45.80 o -19 5 2 17.26 28.37 66.20 o -17 5 2 10.03 -52.96 52.96 o -15 5 2 12.17 5.67 56.75 o -13 5 2 18.11 -34.05 47.29 o -11 5 2 72.90 63.70 40.44 o -9 5 2 59.31 15.51 33.36 o -7 5 2 35.55 59.53 35.43 o -5 5 2 27.79 -8.76 34.99 o -3 5 2 76.57 30.49 33.93 o -1 5 2 0.07 -26.35 26.35 o 1 5 2 12.66 7.45 59.58 o 3 5 2 3.75 35.94 49.18 o 5 5 2 163.21 202.39 66.20 o 7 5 2 8.16 69.99 51.07 o 9 5 2 4.44 37.83 51.07 o 11 5 2 8.98 34.05 49.18 o 13 5 2 10.32 22.70 49.18 o 15 5 2 4.10 90.79 62.42 o 17 5 2 32.63 43.51 58.64 o 19 5 2 56.10 49.18 66.20 o -10 6 2 209.20 79.44 79.44 o -8 6 2 426.25 433.16 109.71 o -6 6 2 413.89 453.97 105.93 o -4 6 2 384.07 276.16 83.23 o 2 6 2 189.60 209.96 85.12 o 4 6 2 163.64 141.86 75.66 o 6 6 2 413.30 444.51 102.14 o 8 6 2 366.49 414.24 104.03 o 10 6 2 585.88 684.73 115.38 o -29 1 3 633.71 704.20 60.61 o -27 1 3 1287.25 1494.03 62.74 o -25 1 3 1178.79 1227.69 55.54 o -23 1 3 3163.09 3123.70 73.16 o -21 1 3 4865.09 4872.34 92.31 o -19 1 3 3046.15 3039.37 64.88 o -17 1 3 6676.83 6720.49 100.02 o -15 1 3 6469.51 6527.38 93.71 o -13 1 3 5987.54 5642.09 73.65 o -11 1 3 14664.09 14496.21 128.61 o -9 1 3 9498.10 9941.41 86.44 o -7 1 3 30584.56 30354.24 244.67 o -5 1 3 19627.50 19737.94 145.57 o -3 1 3 12034.03 13210.46 98.49 o -1 1 3 20169.87 20250.48 162.25 o 1 1 3 50549.52 52088.93 501.79 o 3 1 3 449.24 347.57 8.83 o 5 1 3 19506.52 19475.24 150.42 o 7 1 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