#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:23:33 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181229 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/07/2230728.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_2230728_Fobs loop_ _publ_author_name 'Khaledi, Hamid' 'Olmstead, Marilyn M.' 'Mohd Ali, Hapipah' _publ_section_title ; Bis[3,3-dimethyl-2-(2-oxoethylidene)indolinyl-\k^2^N,O]palladium(II) ; _journal_coeditor_code IS2718 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m929 _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 87.750 _cell_angle_beta 73.271 _cell_angle_gamma 70.565 _cell_length_a 10.4533 _cell_length_b 12.6692 _cell_length_c 13.0560 _exptl_crystal_F_000 732.00 _reflns_d_resolution_high 0.8107 _cod_data_source_file is2718Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 2 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 239.05 _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 2478.07 2225.63 180.64 o 2 0 0 13806.32 13975.67 205.01 o 3 0 0 294.32 278.11 22.59 o 4 0 0 13227.26 13118.71 178.77 o 5 0 0 725.50 791.39 45.28 o 6 0 0 12164.10 12154.16 190.65 o 7 0 0 780.54 779.94 54.12 o 8 0 0 4490.05 4564.86 118.57 o 9 0 0 124.89 139.56 32.60 o 10 0 0 1802.18 1715.28 181.20 o 11 0 0 160.60 9.51 54.25 o -11 1 0 448.72 399.88 104.02 o -10 1 0 196.81 243.96 55.76 o -9 1 0 1159.31 1141.48 116.89 o -8 1 0 11.40 6.66 21.47 o -7 1 0 3.18 -15.78 15.78 o -6 1 0 461.27 486.95 50.45 o -5 1 0 3624.79 3552.85 84.57 o -4 1 0 1045.60 1110.52 43.37 o -3 1 0 57.40 81.11 15.85 o -2 1 0 986.98 967.62 55.91 o -1 1 0 7185.70 7290.17 105.14 o 2 1 0 18.90 11.81 9.51 o 3 1 0 1242.89 1325.77 74.14 o 4 1 0 1432.10 1434.23 45.95 o 5 1 0 87.43 54.20 16.78 o 6 1 0 2030.54 2214.32 70.30 o 7 1 0 348.63 313.80 35.37 o 8 1 0 82.24 95.94 26.00 o 9 1 0 2376.29 2461.30 95.30 o 10 1 0 329.01 305.36 86.13 o 11 1 0 129.82 128.07 72.70 o -11 2 0 74.61 31.88 63.20 o -10 2 0 1960.36 2188.33 132.42 o -9 2 0 656.66 834.09 88.16 o -8 2 0 2921.39 2936.77 126.40 o -7 2 0 219.60 214.42 32.51 o -6 2 0 6718.02 6873.56 135.84 o -5 2 0 294.97 313.73 31.25 o -4 2 0 11517.52 11133.28 163.89 o -3 2 0 4988.72 4920.81 87.46 o -2 2 0 11398.97 10656.75 162.57 o -1 2 0 3488.13 3503.48 56.87 o 0 2 0 11923.79 11877.92 162.63 o 1 2 0 3318.30 3288.42 58.84 o 2 2 0 486.34 378.28 26.68 o 3 2 0 1176.53 1155.37 53.37 o 4 2 0 10264.73 10104.48 141.96 o 5 2 0 646.75 696.40 40.68 o 6 2 0 3261.28 3201.38 81.31 o 7 2 0 232.04 255.46 31.53 o 8 2 0 1257.24 1387.46 125.91 o 9 2 0 896.15 895.48 82.20 o 10 2 0 1907.28 1666.69 201.62 o 11 2 0 403.00 502.78 108.50 o 12 2 0 1917.78 1996.03 213.64 o -10 3 0 70.54 97.51 44.96 o -9 3 0 7.65 -7.15 39.71 o -8 3 0 551.98 571.74 70.39 o -7 3 0 10.42 26.03 27.27 o -6 3 0 1354.59 1327.21 66.32 o -5 3 0 2484.79 2522.03 73.67 o -4 3 0 176.16 155.09 22.02 o -3 3 0 2693.57 2723.27 123.88 o -2 3 0 1052.33 1021.00 49.25 o -1 3 0 447.49 422.03 26.28 o 0 3 0 4283.06 4280.67 68.11 o 1 3 0 294.71 302.86 19.72 o 2 3 0 2970.50 3043.26 72.17 o 3 3 0 14896.49 15052.44 180.41 o 4 3 0 655.35 679.00 29.68 o 5 3 0 146.64 120.25 17.93 o 6 3 0 1496.52 1461.07 52.10 o 7 3 0 75.70 43.40 27.07 o 8 3 0 190.70 191.07 30.55 o 9 3 0 651.58 757.60 128.63 o 10 3 0 37.11 -18.45 27.68 o 11 3 0 2.79 20.01 37.94 o 12 3 0 711.16 492.16 112.41 o -10 4 0 1365.10 1195.16 160.51 o -9 4 0 151.90 183.48 50.39 o -8 4 0 3532.49 3664.78 347.31 o -7 4 0 130.99 174.86 43.87 o -6 4 0 2577.62 2726.17 84.85 o -5 4 0 380.45 366.95 35.76 o -4 4 0 4596.66 4544.59 110.60 o -3 4 0 6072.80 6536.86 113.91 o -2 4 0 10736.04 10565.42 150.09 o -1 4 0 2971.09 3016.74 95.45 o 0 4 0 6691.81 6478.63 116.77 o 1 4 0 4342.80 4273.80 74.82 o 2 4 0 662.61 504.77 26.77 o 3 4 0 143.85 196.93 24.11 o 4 4 0 9176.75 8718.38 122.79 o 5 4 0 3720.15 3833.46 80.47 o 6 4 0 4961.82 4806.88 93.90 o 7 4 0 25.73 7.80 14.23 o 8 4 0 3793.02 3595.56 136.48 o 9 4 0 254.45 238.79 49.11 o 10 4 0 2461.94 2713.85 170.58 o 11 4 0 141.47 117.22 48.94 o 12 4 0 3496.03 3409.30 239.37 o -9 5 0 153.26 88.92 62.64 o -8 5 0 318.93 342.91 98.15 o -7 5 0 159.95 238.05 49.01 o -6 5 0 1940.14 1824.58 96.62 o -5 5 0 1535.00 1504.16 69.65 o -4 5 0 996.63 1032.78 49.89 o -3 5 0 0.85 5.95 13.69 o -2 5 0 1500.94 1530.89 50.12 o -1 5 0 3429.71 3421.73 72.82 o 0 5 0 45.91 55.72 19.57 o 1 5 0 355.69 354.10 27.20 o 2 5 0 5584.57 5841.11 181.76 o 3 5 0 1.58 5.73 14.93 o 4 5 0 1274.94 1215.60 38.03 o 5 5 0 709.28 681.25 52.32 o 6 5 0 328.35 374.29 24.19 o 7 5 0 1058.33 1113.69 86.79 o 8 5 0 204.29 198.00 43.19 o 9 5 0 54.47 16.65 29.06 o 10 5 0 22.71 32.89 35.09 o 11 5 0 140.22 115.00 46.66 o 12 5 0 358.15 295.89 65.13 o -9 6 0 405.11 419.45 110.18 o -8 6 0 1759.67 1791.34 198.54 o -7 6 0 446.45 390.93 94.52 o -5 6 0 50.44 34.03 28.22 o -4 6 0 5064.02 5273.08 139.27 o -3 6 0 1822.27 1770.23 60.42 o -2 6 0 6269.27 6332.16 117.06 o -1 6 0 278.10 243.07 25.65 o 0 6 0 6322.54 6029.65 107.55 o 1 6 0 476.93 513.77 54.53 o 2 6 0 7062.41 6721.70 115.80 o 3 6 0 866.02 907.93 39.99 o 4 6 0 5077.40 5180.54 101.76 o 5 6 0 163.30 152.93 17.47 o 6 6 0 8447.96 8659.55 211.12 o 7 6 0 76.94 54.25 29.19 o 8 6 0 4244.82 4421.77 156.40 o 9 6 0 657.43 686.80 89.20 o 10 6 0 1769.08 1784.23 129.71 o 11 6 0 216.98 135.71 68.23 o 12 6 0 1286.15 1262.26 120.82 o -8 7 0 5.06 -1.68 54.81 o -7 7 0 25.34 -11.74 41.39 o -6 7 0 19.93 16.22 43.62 o -5 7 0 1267.12 1267.13 97.03 o -4 7 0 67.34 84.78 23.61 o -3 7 0 435.88 420.62 49.18 o -2 7 0 1220.56 1265.47 53.78 o -1 7 0 702.54 852.13 63.89 o 0 7 0 726.45 664.20 42.08 o 1 7 0 5286.88 5565.31 108.13 o 2 7 0 463.48 466.80 44.35 o 3 7 0 263.80 326.72 35.59 o 4 7 0 636.19 659.78 40.84 o 5 7 0 568.42 491.46 55.01 o 6 7 0 3390.59 3521.26 214.76 o 7 7 0 693.53 703.20 73.29 o 8 7 0 1371.72 1249.34 131.15 o 9 7 0 919.69 956.19 93.70 o 10 7 0 554.99 472.85 71.58 o 11 7 0 101.12 116.47 76.62 o 12 7 0 790.26 670.43 94.44 o -7 8 0 338.40 275.72 93.96 o -6 8 0 1847.05 1853.42 204.13 o -5 8 0 118.22 192.95 73.26 o -4 8 0 3355.54 3497.11 216.44 o -3 8 0 8.04 2.50 17.60 o -2 8 0 3449.92 3432.96 91.21 o -1 8 0 9.83 6.01 15.26 o 0 8 0 7902.40 7933.71 142.42 o 1 8 0 9.81 21.71 18.48 o 2 8 0 9020.85 8989.28 154.77 o 3 8 0 391.25 389.70 49.72 o 4 8 0 6073.81 6071.68 162.01 o 5 8 0 478.44 449.23 35.77 o 6 8 0 6025.45 6146.46 203.57 o 7 8 0 7.47 -3.34 22.93 o 8 8 0 6536.47 6527.22 282.43 o 9 8 0 1638.98 1463.39 116.66 o 10 8 0 3193.39 3425.32 262.86 o 11 8 0 146.71 97.68 94.52 o 12 8 0 2148.63 2021.89 156.67 o -7 9 0 106.44 63.76 62.64 o -6 9 0 132.38 227.62 90.04 o -5 9 0 733.29 754.45 133.11 o -4 9 0 284.37 155.48 68.23 o -3 9 0 313.01 417.77 92.84 o -2 9 0 807.31 757.32 69.33 o -1 9 0 104.17 93.59 23.86 o 0 9 0 252.20 281.89 33.45 o 1 9 0 756.27 756.18 50.83 o 2 9 0 2354.01 2323.20 75.40 o 3 9 0 194.67 186.77 33.62 o 4 9 0 658.21 742.81 58.44 o 5 9 0 184.18 222.06 33.22 o 6 9 0 298.97 303.23 67.67 o 7 9 0 685.15 722.11 78.29 o 8 9 0 4.22 34.12 44.74 o 9 9 0 179.85 168.07 46.31 o 10 9 0 140.47 179.08 54.81 o 11 9 0 669.46 723.45 92.37 o -6 10 0 1767.53 1337.21 185.12 o -5 10 0 293.12 383.10 103.46 o -4 10 0 2052.71 2450.15 199.10 o -3 10 0 603.05 521.80 110.18 o -2 10 0 5857.40 5576.32 203.57 o -1 10 0 2483.18 2625.32 220.91 o 0 10 0 4812.67 4830.73 140.99 o 1 10 0 64.94 75.16 23.08 o 2 10 0 4676.01 4750.84 115.68 o 3 10 0 957.93 968.94 97.35 o 4 10 0 5545.75 5512.42 170.91 o 5 10 0 1494.17 1543.48 106.51 o 6 10 0 4446.47 4378.67 439.86 o 7 10 0 517.58 439.57 117.45 o 8 10 0 1520.77 1464.46 274.60 o 9 10 0 1478.25 1243.93 111.11 o 10 10 0 1656.45 1402.60 141.49 o 11 10 0 45.35 34.74 38.88 o -5 11 0 159.75 53.13 65.43 o -4 11 0 45.84 17.90 43.06 o -3 11 0 649.17 674.48 130.31 o -2 11 0 32.99 43.06 49.77 o -1 11 0 283.91 338.38 55.34 o 0 11 0 857.59 993.54 86.90 o 1 11 0 1079.96 1041.05 88.77 o 2 11 0 1176.53 1167.08 72.87 o 3 11 0 108.10 114.69 27.68 o 4 11 0 146.42 116.56 28.59 o 5 11 0 4.90 -3.03 27.12 o 6 11 0 15.21 46.16 42.22 o 7 11 0 1283.01 1231.03 104.87 o 8 11 0 176.70 113.66 45.46 o 9 11 0 145.53 192.39 74.94 o 10 11 0 300.83 271.98 61.60 o 11 11 0 225.54 42.58 90.60 o -4 12 0 1716.96 1845.59 228.74 o -3 12 0 442.13 595.06 128.63 o -2 12 0 2259.56 1889.77 206.93 o -1 12 0 63.10 69.91 56.49 o 0 12 0 1677.45 1858.91 113.93 o 1 12 0 84.24 36.92 28.35 o 2 12 0 2079.97 2294.80 115.06 o 3 12 0 1022.05 1071.91 71.95 o 4 12 0 2810.10 2907.86 99.55 o 5 12 0 296.86 258.67 50.52 o 6 12 0 2861.74 2849.27 247.20 o 7 12 0 95.96 175.65 49.60 o 8 12 0 1863.68 1777.63 134.58 o 9 12 0 484.08 692.37 127.51 o 10 12 0 2238.39 2263.12 163.44 o -2 13 0 128.41 240.49 90.04 o -1 13 0 221.62 214.20 81.65 o 0 13 0 327.71 282.99 86.13 o 1 13 0 457.35 405.49 65.28 o 2 13 0 999.77 989.84 93.70 o 3 13 0 57.26 -0.93 31.17 o 4 13 0 504.94 557.11 70.78 o 5 13 0 799.77 851.84 89.16 o 6 13 0 306.30 212.52 69.91 o 7 13 0 776.84 743.05 90.03 o 8 13 0 283.28 221.56 56.84 o 9 13 0 2.67 118.56 65.99 o -1 14 0 257.89 190.71 90.60 o 0 14 0 866.18 1006.68 159.95 o 1 14 0 391.65 444.79 72.03 o 2 14 0 1709.20 2175.15 147.24 o 3 14 0 112.87 197.98 73.82 o 4 14 0 2169.63 2056.99 202.46 o 5 14 0 7.91 -12.30 48.10 o 6 14 0 2241.84 2417.54 141.18 o 7 14 0 355.71 349.64 66.88 o 8 14 0 1535.79 1767.79 140.70 o 1 15 0 153.32 62.08 70.47 o 2 15 0 199.31 177.52 59.84 o 3 15 0 312.89 362.41 96.19 o 4 15 0 0.48 -41.39 41.39 o 5 15 0 772.70 904.34 144.85 o 6 15 0 101.71 99.55 75.50 o -6 -15 1 85.06 59.84 66.55 o -5 -15 1 1707.66 1696.26 197.42 o -4 -15 1 34.70 32.44 57.60 o -3 -15 1 2670.09 2890.30 214.20 o -2 -15 1 384.53 360.17 99.55 o -1 -15 1 1978.93 2356.06 147.78 o -8 -14 1 28.18 23.92 38.52 o -7 -14 1 4.55 3.66 36.14 o -5 -14 1 546.95 598.42 121.92 o -4 -14 1 113.12 24.05 58.16 o -3 -14 1 429.20 525.15 109.06 o -2 -14 1 420.37 514.41 76.52 o -1 -14 1 135.64 143.17 50.15 o 0 -14 1 378.18 241.60 93.96 o 1 -14 1 208.46 265.09 95.63 o -9 -13 1 1103.78 1103.97 144.57 o -8 -13 1 106.92 109.73 47.91 o -7 -13 1 1428.55 1672.13 130.11 o -6 -13 1 213.27 185.82 107.66 o -5 -13 1 3570.17 3812.06 152.57 o -4 -13 1 608.16 597.30 112.41 o -3 -13 1 1929.32 1940.32 116.50 o -2 -13 1 20.83 0.67 28.65 o -1 -13 1 1500.04 1677.26 122.71 o 0 -13 1 18.98 28.06 43.06 o 1 -13 1 2323.31 2851.71 218.11 o 2 -13 1 229.86 336.12 97.87 o 3 -13 1 1563.42 1785.74 224.27 o -10 -12 1 46.35 39.71 65.43 o -9 -12 1 357.37 309.48 89.20 o -8 -12 1 337.68 213.66 55.38 o -7 -12 1 372.21 422.72 67.40 o -6 -12 1 653.31 586.68 75.44 o -5 -12 1 374.74 428.96 82.21 o -4 -12 1 1.23 -10.93 25.48 o -3 -12 1 3.26 -3.38 25.85 o -2 -12 1 16.43 43.78 31.17 o -1 -12 1 870.35 946.12 90.55 o 0 -12 1 485.17 484.00 68.59 o 1 -12 1 463.43 466.58 68.63 o 2 -12 1 82.54 74.94 60.40 o 3 -12 1 44.95 51.45 67.11 o 4 -12 1 179.42 100.11 73.82 o -10 -11 1 3.66 2.31 34.96 o -9 -11 1 1395.19 1245.02 116.07 o -8 -11 1 315.48 441.34 70.44 o -7 -11 1 876.93 1076.23 126.39 o -6 -11 1 1215.99 946.12 89.72 o -5 -11 1 5284.18 5076.36 168.88 o -4 -11 1 1665.15 1636.91 98.15 o -3 -11 1 3600.02 3380.82 109.95 o -2 -11 1 149.05 173.62 31.11 o -1 -11 1 3816.54 3759.74 384.78 o 0 -11 1 344.77 385.31 59.05 o 1 -11 1 3695.75 3557.15 142.27 o 2 -11 1 635.67 780.94 81.34 o 3 -11 1 2233.44 2409.33 234.33 o 4 -11 1 58.96 -27.40 44.18 o 5 -11 1 1509.30 1532.40 201.90 o -11 -10 1 131.25 95.51 45.35 o -10 -10 1 107.42 6.28 73.26 o -9 -10 1 280.47 291.94 86.69 o -8 -10 1 290.82 263.31 58.10 o -7 -10 1 173.11 289.15 54.55 o -6 -10 1 377.18 406.70 60.20 o -5 -10 1 173.31 194.44 44.35 o -4 -10 1 24.53 -8.06 14.97 o -3 -10 1 945.91 949.38 63.08 o -2 -10 1 1343.42 1453.34 75.09 o -1 -10 1 1182.47 1066.51 84.01 o 0 -10 1 366.25 437.90 70.19 o 1 -10 1 719.60 741.65 91.44 o 2 -10 1 13.81 -14.48 49.22 o 3 -10 1 199.75 181.76 71.59 o 4 -10 1 1055.20 1388.10 177.85 o 5 -10 1 48.32 26.29 52.57 o 6 -10 1 598.03 533.54 123.04 o -11 -9 1 1512.99 1887.05 148.43 o -10 -9 1 359.41 340.75 66.01 o -8 -9 1 767.96 720.30 82.26 o -7 -9 1 6594.56 6501.86 198.83 o -6 -9 1 360.54 290.42 50.96 o -5 -9 1 5800.81 6076.28 174.31 o -4 -9 1 148.23 155.06 27.65 o -3 -9 1 4129.11 3969.14 99.13 o -2 -9 1 300.75 309.39 38.65 o -1 -9 1 2733.54 2686.22 78.99 o 0 -9 1 135.26 139.92 24.15 o 1 -9 1 4690.75 4937.72 255.31 o 2 -9 1 0.98 -17.72 24.05 o 3 -9 1 2565.99 2756.79 118.24 o 4 -9 1 279.62 230.98 78.30 o 5 -9 1 2888.78 3169.93 224.27 o 6 -9 1 112.95 116.33 68.23 o 7 -9 1 1335.15 1348.96 191.27 o -11 -8 1 183.74 350.74 71.87 o -10 -8 1 281.57 208.55 64.04 o -9 -8 1 303.45 353.13 131.43 o -8 -8 1 1619.01 1864.04 182.32 o -7 -8 1 2102.27 2103.03 187.35 o -6 -8 1 1306.14 1451.55 101.43 o -5 -8 1 1519.44 1561.24 90.84 o -4 -8 1 1582.50 1546.61 80.60 o -3 -8 1 1109.92 1053.33 59.00 o -2 -8 1 1556.05 1664.41 68.03 o -1 -8 1 532.77 557.89 40.90 o 0 -8 1 3338.41 3334.23 83.27 o 1 -8 1 1009.30 1043.19 51.17 o 2 -8 1 2175.84 2265.07 108.36 o 3 -8 1 17.11 51.22 28.17 o 4 -8 1 1915.93 1910.00 102.05 o 5 -8 1 0.43 -30.20 30.20 o 6 -8 1 370.83 328.85 91.72 o 7 -8 1 39.22 98.99 66.55 o 8 -8 1 18.42 -11.19 34.12 o -11 -7 1 2102.97 1800.75 139.60 o -10 -7 1 456.06 466.50 71.90 o -9 -7 1 2496.29 2484.77 127.04 o -8 -7 1 1887.84 1917.17 182.32 o -6 -7 1 102.87 105.43 34.40 o -5 -7 1 9741.33 9820.21 221.73 o -4 -7 1 309.85 328.81 28.65 o -3 -7 1 6694.60 6450.32 117.64 o -2 -7 1 3585.66 3617.12 83.63 o -1 -7 1 7131.07 7093.29 124.31 o 0 -7 1 196.35 186.32 27.83 o 1 -7 1 9292.37 9576.10 152.71 o 2 -7 1 1733.85 1693.26 58.08 o 3 -7 1 5438.21 5541.56 115.62 o 4 -7 1 636.06 633.97 47.68 o 5 -7 1 2789.08 2871.28 194.07 o 6 -7 1 237.07 409.94 98.43 o 7 -7 1 3470.92 1874.67 204.13 o 8 -7 1 607.51 621.35 123.04 o -12 -6 1 172.18 230.19 62.51 o -11 -6 1 172.18 179.91 74.38 o -10 -6 1 1083.08 1000.55 100.78 o -9 -6 1 74.03 79.49 38.21 o -8 -6 1 81.34 103.57 41.67 o -7 -6 1 39.26 30.13 35.23 o -6 -6 1 1046.17 1148.74 123.04 o -5 -6 1 754.25 854.03 68.81 o -4 -6 1 839.62 747.63 34.38 o -3 -6 1 327.51 379.02 29.38 o -2 -6 1 833.13 872.40 44.64 o -1 -6 1 348.23 268.88 25.18 o 0 -6 1 538.31 547.18 53.04 o 1 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