#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:22:13 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181225 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/03/2230376.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_2230376_Fobs loop_ _publ_author_name 'Bahron, Hadariah' 'Mohd Tajuddin, Amalina' 'Ibrahim, Wan Nazihah Wan' 'Hemamalini, Madhukar' 'Fun, Hoong-Kun' _publ_section_title ; Bis{2-[(E)-(4-fluorobenzyl)iminomethyl]-6-methoxyphenolato}palladium(II) ; _journal_coeditor_code IS2710 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m759 _journal_page_last m760 _journal_volume 67 _journal_year 2011 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 109.550 _cell_angle_beta 98.368 _cell_angle_gamma 90.054 _cell_length_a 10.0025 _cell_length_b 11.0082 _cell_length_c 12.3152 _exptl_crystal_F_000 632.00 _reflns_d_resolution_high 0.6161 _cod_data_source_file is2710Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' opd4m in P-1 (100K)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 270.08 _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 5.44 -0.60 0.60 o 2 0 0 14370.39 13700.25 210.21 o 3 0 0 692.10 693.57 11.29 o 4 0 0 4708.18 4501.52 69.64 o 5 0 0 111.58 131.22 3.67 o 6 0 0 2084.10 2075.52 49.10 o 7 0 0 35.00 33.06 2.16 o 8 0 0 2965.91 3040.01 42.54 o 9 0 0 4.51 5.86 1.65 o 10 0 0 1871.22 1872.30 35.36 o 11 0 0 20.19 19.49 2.72 o 12 0 0 370.52 375.27 11.34 o 13 0 0 21.00 22.43 3.40 o 14 0 0 618.97 658.21 17.85 o 15 0 0 7.68 7.51 3.30 o -16 1 0 904.28 1057.69 36.93 o -15 1 0 16.32 12.18 3.30 o -14 1 0 591.46 655.09 17.19 o -13 1 0 33.72 31.88 3.57 o -12 1 0 563.07 586.32 28.47 o -11 1 0 22.36 18.68 5.85 o -10 1 0 898.58 887.43 21.26 o -9 1 0 0.07 6.24 3.72 o -8 1 0 1068.88 1001.61 19.25 o -7 1 0 5.27 6.58 1.89 o -6 1 0 384.90 361.52 9.80 o -5 1 0 137.45 156.86 6.90 o -4 1 0 662.03 594.29 16.66 o -3 1 0 54.06 56.55 3.37 o -2 1 0 36659.83 34222.96 1097.19 o -1 1 0 53.11 56.62 1.20 o 0 1 0 12197.70 13819.72 169.74 o 1 1 0 0.24 -0.57 0.57 o 2 1 0 6904.97 6658.67 136.04 o 3 1 0 854.43 880.22 14.03 o 4 1 0 1578.30 1390.18 19.45 o 5 1 0 92.51 90.16 2.03 o 6 1 0 14653.53 14425.35 156.16 o 7 1 0 282.96 286.24 7.02 o 8 1 0 1823.39 1751.91 25.48 o 9 1 0 17.54 11.25 2.04 o 10 1 0 633.94 627.88 15.22 o 11 1 0 23.58 26.43 3.32 o 12 1 0 1503.79 1525.74 31.68 o 13 1 0 16.95 11.78 2.98 o 14 1 0 558.31 612.70 17.47 o 15 1 0 7.95 5.80 3.87 o -14 2 0 108.19 120.90 10.49 o -13 2 0 16.36 16.75 4.65 o -12 2 0 1040.39 1066.98 50.02 o -11 2 0 0.98 -0.19 2.25 o -10 2 0 3041.35 2926.33 55.74 o -9 2 0 4.56 1.36 1.62 o -8 2 0 1060.12 1038.25 19.94 o -7 2 0 0.13 0.78 1.86 o -6 2 0 759.82 641.24 12.87 o -5 2 0 7.28 5.34 1.55 o -4 2 0 271.43 198.20 6.04 o -3 2 0 16.85 16.15 2.18 o -2 2 0 1363.59 1347.49 26.88 o -1 2 0 28.41 25.68 1.28 o 0 2 0 1604.05 1669.86 21.33 o 1 2 0 0.25 -0.53 0.53 o 2 2 0 5372.14 6010.80 73.70 o 3 2 0 120.42 126.08 3.86 o 4 2 0 3744.61 3821.05 53.09 o 5 2 0 977.21 1025.07 12.89 o 6 2 0 1979.35 1902.20 23.08 o 7 2 0 173.66 177.82 3.79 o 8 2 0 1614.17 1529.21 23.23 o 9 2 0 3.96 2.33 1.88 o 10 2 0 1138.38 1102.82 23.73 o 11 2 0 46.05 45.36 4.34 o 12 2 0 467.09 497.10 14.53 o 13 2 0 13.11 10.37 3.03 o 14 2 0 725.36 796.85 24.77 o 15 2 0 27.58 26.81 5.03 o -14 3 0 20.92 18.29 6.83 o -13 3 0 0.86 5.11 3.66 o -12 3 0 2024.29 2100.75 51.57 o -11 3 0 37.43 41.17 4.56 o -10 3 0 2080.08 2061.25 41.25 o -9 3 0 30.66 26.39 3.51 o -8 3 0 1189.21 1217.71 24.64 o -7 3 0 0.56 2.09 1.22 o -6 3 0 2106.15 1957.55 32.56 o -5 3 0 2.03 -0.96 1.37 o -4 3 0 2978.31 2690.53 40.35 o -3 3 0 20.48 14.61 1.41 o -2 3 0 1637.95 1668.14 20.74 o -1 3 0 375.14 410.30 6.97 o 0 3 0 4964.42 5449.10 61.13 o 1 3 0 48.78 57.29 1.70 o 2 3 0 1369.11 1242.81 15.38 o 3 3 0 233.49 234.83 4.60 o 4 3 0 6156.90 6274.29 71.35 o 5 3 0 1087.04 1131.55 14.46 o 6 3 0 2021.48 1954.75 33.65 o 7 3 0 150.73 146.56 4.08 o 8 3 0 565.74 522.66 12.94 o 9 3 0 0.54 0.52 1.34 o 10 3 0 541.36 559.55 12.40 o 11 3 0 12.91 9.28 3.02 o 12 3 0 656.87 694.53 18.58 o 13 3 0 34.88 31.32 5.58 o 14 3 0 785.90 809.16 25.77 o 15 3 0 31.96 24.87 5.21 o -13 4 0 16.98 12.28 5.66 o -12 4 0 989.93 1059.64 30.35 o -11 4 0 35.06 29.98 3.76 o -10 4 0 968.13 1015.66 31.30 o -9 4 0 5.35 5.82 1.94 o -8 4 0 308.41 349.00 12.86 o -7 4 0 0.47 1.56 1.21 o -6 4 0 2806.89 2904.45 41.77 o -5 4 0 4.37 4.17 1.45 o -4 4 0 7088.44 7302.48 86.53 o -3 4 0 24.27 29.07 1.46 o -2 4 0 4659.85 5174.41 79.18 o -1 4 0 93.95 103.61 3.57 o 0 4 0 7815.15 8809.84 92.36 o 1 4 0 48.53 56.93 1.88 o 2 4 0 8175.42 8799.52 98.36 o 3 4 0 339.16 350.14 5.27 o 4 4 0 5264.29 5182.13 55.08 o 5 4 0 739.99 752.07 15.71 o 6 4 0 7562.22 7791.03 95.12 o 7 4 0 0.76 -0.02 1.00 o 8 4 0 888.02 981.80 25.87 o 9 4 0 0.92 -1.53 3.53 o 10 4 0 306.97 316.62 9.07 o 11 4 0 51.28 52.86 3.80 o 12 4 0 831.16 828.11 21.40 o 13 4 0 25.47 21.65 4.14 o 14 4 0 510.48 541.31 20.36 o 15 4 0 36.46 39.73 6.57 o -12 5 0 952.84 928.42 32.33 o -11 5 0 2.11 0.88 2.15 o -10 5 0 635.95 617.13 17.84 o -9 5 0 32.34 32.14 3.00 o -8 5 0 3390.32 3547.35 51.98 o -7 5 0 4.94 3.15 0.94 o -6 5 0 3994.98 4110.05 44.41 o -5 5 0 27.04 27.99 1.45 o -4 5 0 397.14 436.12 5.32 o -3 5 0 5.19 4.72 0.96 o -2 5 0 4784.86 5369.41 65.80 o -1 5 0 28.02 36.78 1.69 o 0 5 0 3186.30 3593.02 41.60 o 1 5 0 184.70 214.34 4.02 o 2 5 0 7614.77 8047.72 84.75 o 3 5 0 5.92 6.75 0.85 o 4 5 0 3948.39 4295.91 43.56 o 5 5 0 33.22 29.49 2.21 o 6 5 0 2027.29 2019.30 32.92 o 7 5 0 26.13 30.37 3.37 o 8 5 0 1617.68 1629.04 39.88 o 9 5 0 2.98 1.31 1.66 o 10 5 0 1058.22 966.93 19.99 o 11 5 0 10.19 6.18 2.29 o 12 5 0 538.43 533.23 13.29 o 13 5 0 10.90 9.92 3.71 o 14 5 0 114.71 109.09 9.52 o 15 5 0 0.68 -2.78 2.78 o -13 6 0 0.00 0.99 5.76 o -12 6 0 502.76 516.25 17.75 o -11 6 0 9.37 12.41 2.44 o -10 6 0 2130.07 2035.32 33.32 o -9 6 0 1.57 1.71 1.64 o -8 6 0 1820.34 1762.24 23.31 o -7 6 0 7.32 6.03 1.12 o -6 6 0 4119.75 3988.02 46.43 o -5 6 0 20.76 21.88 1.42 o -4 6 0 4961.82 5235.74 70.25 o -3 6 0 45.64 49.76 2.19 o -2 6 0 631.64 620.83 9.21 o -1 6 0 2.28 6.72 0.83 o 0 6 0 3384.36 3492.18 38.13 o 1 6 0 4.72 2.98 0.80 o 2 6 0 254.55 276.70 4.74 o 3 6 0 94.60 105.62 2.72 o 4 6 0 4787.50 4757.03 51.37 o 5 6 0 8.65 7.23 1.84 o 6 6 0 3868.95 3800.65 59.11 o 7 6 0 2.53 0.52 2.67 o 8 6 0 1354.62 1271.73 33.40 o 9 6 0 5.51 8.76 2.52 o 10 6 0 348.54 347.32 10.58 o 11 6 0 6.42 3.42 2.22 o 12 6 0 368.26 364.09 11.17 o 13 6 0 4.14 3.86 3.41 o 14 6 0 97.40 86.70 9.02 o -13 7 0 38.83 44.25 10.24 o -12 7 0 440.90 442.22 26.12 o -11 7 0 62.59 67.83 5.48 o -10 7 0 1039.66 1004.85 16.58 o -9 7 0 0.45 0.85 1.13 o -8 7 0 1493.25 1397.03 19.42 o -7 7 0 52.26 49.93 2.79 o -6 7 0 1882.15 1863.32 28.07 o -5 7 0 32.97 33.93 2.45 o -4 7 0 1466.00 1476.17 20.58 o -3 7 0 0.08 1.91 0.81 o -2 7 0 1945.48 1970.94 23.32 o -1 7 0 155.97 151.50 3.45 o 0 7 0 2855.34 3051.50 31.91 o 1 7 0 102.84 111.18 2.60 o 2 7 0 5215.56 5196.80 55.59 o 3 7 0 910.19 956.29 12.01 o 4 7 0 1119.22 1183.95 17.22 o 5 7 0 324.07 336.19 11.46 o 6 7 0 4236.14 4129.33 64.51 o 7 7 0 246.58 248.39 8.59 o 8 7 0 1246.49 1207.48 34.84 o 9 7 0 93.79 97.45 6.41 o 10 7 0 1552.76 1550.80 30.03 o 11 7 0 57.64 53.37 5.12 o 12 7 0 780.56 815.40 19.46 o 13 7 0 121.39 107.32 6.95 o 14 7 0 446.38 446.32 19.76 o -13 8 0 49.78 48.46 4.80 o -12 8 0 410.67 442.48 14.63 o -11 8 0 36.68 35.05 5.29 o -10 8 0 398.81 401.35 14.34 o -9 8 0 23.25 25.48 2.41 o -8 8 0 892.68 918.40 16.31 o -7 8 0 0.20 1.97 2.39 o -6 8 0 1213.81 1219.07 22.47 o -5 8 0 15.84 13.50 2.08 o -4 8 0 622.70 622.50 11.80 o -3 8 0 40.84 56.91 3.26 o -2 8 0 2300.32 2486.05 33.08 o -1 8 0 33.93 35.71 2.36 o 0 8 0 1328.50 1424.36 17.56 o 1 8 0 217.78 231.85 5.79 o 2 8 0 1134.00 1280.48 15.70 o 3 8 0 17.05 23.12 2.33 o 4 8 0 1102.23 1223.30 19.78 o 5 8 0 448.78 469.39 9.49 o 6 8 0 3332.06 3352.28 63.68 o 7 8 0 320.53 328.87 10.61 o 8 8 0 1721.84 1680.56 35.20 o 9 8 0 218.80 234.09 10.01 o 10 8 0 810.49 854.73 20.02 o 11 8 0 225.58 227.43 9.39 o 12 8 0 1439.34 1429.18 34.29 o 13 8 0 141.68 143.42 11.10 o -13 9 0 9.67 6.74 3.23 o -12 9 0 519.31 559.39 30.60 o -11 9 0 2.82 1.45 2.47 o -10 9 0 1092.42 1086.38 28.81 o -9 9 0 6.96 5.43 2.12 o -8 9 0 425.15 430.31 10.30 o -7 9 0 17.02 18.95 2.37 o -6 9 0 1402.76 1408.89 25.89 o -5 9 0 106.65 111.20 5.11 o -4 9 0 3445.09 3660.44 58.65 o -3 9 0 271.49 280.21 8.19 o -2 9 0 1230.47 1334.46 19.76 o -1 9 0 58.21 56.86 3.37 o 0 9 0 1278.76 1425.57 19.06 o 1 9 0 9.95 7.21 1.27 o 2 9 0 189.21 172.26 4.80 o 3 9 0 123.39 125.51 5.79 o 4 9 0 3061.89 3115.04 57.44 o 5 9 0 30.74 38.48 3.07 o 6 9 0 1782.66 1728.22 35.27 o 7 9 0 52.49 45.89 5.39 o 8 9 0 530.25 563.86 13.91 o 9 9 0 1.08 2.07 2.38 o 10 9 0 589.11 584.32 16.08 o 11 9 0 196.94 190.67 10.34 o 12 9 0 417.01 430.59 19.55 o 13 9 0 127.71 118.40 11.14 o -13 10 0 5.20 4.39 3.01 o -12 10 0 261.41 250.73 11.50 o -11 10 0 3.35 2.16 3.59 o -10 10 0 777.57 766.32 22.93 o -9 10 0 3.40 1.33 2.57 o -8 10 0 710.48 689.30 19.14 o -7 10 0 23.90 21.81 3.24 o -6 10 0 2374.77 2373.36 37.38 o -5 10 0 465.59 449.49 11.53 o -4 10 0 1750.81 1805.33 32.16 o -3 10 0 709.58 705.67 15.51 o -2 10 0 760.53 801.41 14.88 o -1 10 0 203.08 206.49 5.77 o 0 10 0 516.53 542.59 9.26 o 1 10 0 227.85 247.69 6.75 o 2 10 0 4758.76 4943.27 77.97 o 3 10 0 199.83 215.06 6.73 o 4 10 0 586.06 633.05 26.98 o 5 10 0 40.06 34.71 3.53 o 6 10 0 950.92 944.67 28.06 o 7 10 0 16.65 18.80 4.15 o 8 10 0 28.12 31.06 5.19 o 9 10 0 11.54 9.10 2.74 o 10 10 0 1001.26 988.31 29.93 o 11 10 0 120.98 104.93 10.18 o 12 10 0 646.69 614.30 24.99 o -12 11 0 627.68 659.39 35.10 o -11 11 0 9.91 7.40 3.28 o -10 11 0 141.36 120.99 8.35 o -9 11 0 0.65 -0.85 2.42 o -8 11 0 139.64 121.72 8.41 o -7 11 0 5.12 1.55 3.11 o -6 11 0 1088.99 1093.30 20.51 o -5 11 0 187.71 191.45 7.30 o -4 11 0 1176.85 1226.35 24.14 o -3 11 0 48.35 61.53 6.82 o -2 11 0 1062.52 1108.33 19.59 o -1 11 0 38.35 40.80 3.90 o 0 11 0 3463.97 3589.06 52.58 o 1 11 0 421.78 448.57 10.08 o 2 11 0 860.48 903.44 20.70 o 3 11 0 81.68 89.59 5.56 o 4 11 0 1078.56 1119.97 21.35 o 5 11 0 37.91 35.09 3.67 o 6 11 0 112.48 57.78 24.01 o 7 11 0 13.35 8.78 7.34 o 8 11 0 1125.05 1131.66 33.92 o 9 11 0 183.32 189.45 11.61 o 10 11 0 675.90 644.28 17.41 o 11 11 0 199.30 187.41 13.21 o -11 12 0 0.40 0.39 2.89 o -10 12 0 45.93 52.45 6.82 o -9 12 0 0.10 0.98 2.75 o -8 12 0 339.45 327.96 14.35 o -7 12 0 2.35 0.80 2.62 o -6 12 0 1333.27 1310.50 29.05 o -5 12 0 51.13 52.80 4.87 o -4 12 0 407.85 462.92 13.20 o -3 12 0 35.38 31.39 4.43 o -2 12 0 1176.60 1270.27 22.34 o -1 12 0 36.90 39.82 3.44 o 0 12 0 2740.29 2870.95 49.74 o 1 12 0 3.50 7.56 2.24 o 2 12 0 774.70 784.80 18.89 o 3 12 0 0.29 0.91 3.90 o 4 12 0 157.70 130.71 10.62 o 5 12 0 15.31 13.09 2.38 o 6 12 0 689.41 682.76 25.83 o 7 12 0 247.41 265.68 17.74 o 8 12 0 790.92 769.85 26.47 o 9 12 0 156.26 130.04 19.83 o 10 12 0 1283.09 1241.72 49.45 o -10 13 0 411.69 392.20 16.65 o -9 13 0 13.83 5.00 3.75 o -8 13 0 526.39 531.64 19.85 o -7 13 0 94.58 87.13 8.07 o -6 13 0 726.75 767.78 25.04 o -5 13 0 29.33 31.30 5.75 o -4 13 0 439.34 479.57 20.54 o -3 13 0 3.15 0.04 3.55 o -2 13 0 1256.90 1313.19 23.54 o -1 13 0 136.59 156.15 12.10 o 0 13 0 1677.77 1702.36 43.59 o 1 13 0 64.11 49.32 19.84 o 2 13 0 187.54 186.12 7.78 o 3 13 0 0.27 -0.79 2.10 o 4 13 0 454.71 443.22 13.51 o 5 13 0 69.58 58.84 12.38 o 6 13 0 1118.50 1087.52 26.17 o 7 13 0 106.74 125.99 11.80 o 8 13 0 548.71 351.54 14.38 o 9 13 0 221.92 206.21 16.51 o -9 14 0 30.77 25.14 5.40 o -8 14 0 419.21 398.03 20.66 o -7 14 0 45.00 34.69 6.17 o -6 14 0 23.24 18.51 4.61 o -5 14 0 135.30 130.73 9.66 o -4 14 0 376.75 360.23 13.17 o -3 14 0 163.81 169.95 9.02 o -2 14 0 1675.98 1731.56 32.57 o -1 14 0 400.32 417.36 14.37 o 0 14 0 571.07 602.95 18.26 o 1 14 0 294.10 292.92 14.00 o 2 14 0 496.89 474.37 18.69 o 3 14 0 145.84 131.89 6.95 o 4 14 0 433.09 415.32 13.17 o 5 14 0 407.05 393.83 16.76 o 6 14 0 749.68 737.89 38.79 o 7 14 0 67.42 101.77 9.98 o 8 14 0 481.31 471.55 19.84 o -8 15 0 30.71 27.96 7.51 o -7 15 0 11.39 8.74 3.99 o -6 15 0 411.76 399.93 17.95 o -5 15 0 47.08 38.02 6.59 o -4 15 0 415.39 402.66 18.01 o -3 15 0 103.25 102.66 6.33 o -2 15 0 324.09 339.02 13.08 o -1 15 0 257.15 255.11 11.24 o 0 15 0 972.26 923.29 95.56 o 1 15 0 162.77 158.62 10.42 o 2 15 0 273.79 260.50 13.65 o 3 15 0 136.59 125.35 9.60 o 4 15 0 1135.29 1105.05 25.68 o 5 15 0 112.37 92.18 8.60 o 6 15 0 142.44 132.16 10.02 o -5 16 0 17.00 14.93 4.97 o -4 16 0 513.11 508.64 22.66 o -3 16 0 15.23 18.66 4.81 o -2 16 0 881.76 883.41 24.34 o -1 16 0 57.88 46.71 9.73 o 0 16 0 379.14 375.50 16.88 o 1 16 0 0.41 6.44 4.87 o 2 16 0 476.64 472.29 24.11 o 3 16 0 63.52 57.43 7.58 o 4 16 0 51.76 29.62 9.71 o 0 -17 1 374.69 380.23 23.13 o 1 -17 1 87.77 106.05 12.33 o -4 -16 1 259.83 249.61 13.12 o -3 -16 1 147.07 146.91 14.50 o -2 -16 1 306.17 296.57 14.84 o -1 -16 1 46.64 45.42 6.57 o 0 -16 1 827.82 820.35 40.27 o 1 -16 1 117.46 122.27 9.30 o 2 -16 1 497.97 524.97 25.94 o 3 -16 1 34.59 37.90 6.46 o 4 -16 1 554.64 581.53 22.98 o 5 -16 1 58.36 52.52 8.40 o 6 -16 1 433.16 443.60 19.38 o -7 -15 1 81.82 72.88 8.85 o -6 -15 1 286.54 265.62 13.82 o -5 -15 1 18.28 13.04 4.52 o -4 -15 1 829.46 829.16 20.77 o -3 -15 1 2.68 1.96 3.15 o -2 -15 1 369.29 353.72 15.92 o -1 -15 1 8.50 9.60 3.58 o 0 -15 1 469.71 468.64 18.54 o 1 -15 1 14.17 16.24 3.46 o 2 -15 1 491.49 520.17 16.58 o 3 -15 1 140.75 141.89 16.11 o 4 -15 1 547.82 559.71 21.67 o 5 -15 1 15.97 13.40 4.76 o 6 -15 1 281.35 274.54 14.45 o 7 -15 1 1.08 4.29 3.57 o 8 -15 1 80.05 70.45 8.29 o -8 -14 1 928.60 908.64 23.77 o -7 -14 1 40.13 41.28 4.91 o -6 -14 1 673.47 647.72 23.21 o -5 -14 1 101.65 86.38 8.35 o -4 -14 1 626.93 615.45 16.83 o -3 -14 1 66.98 63.83 7.05 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