#------------------------------------------------------------------------------ #$Date: 2009-05-03 21:56:13 +0300 (Sun, 03 May 2009) $ #$Revision: 691 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2218087.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_2218087_Fobs loop_ _publ_author_name 'Zhou, Jin' 'Wang, Qibao' 'Sun, Hongjian' _publ_section_title ; Di-\m-chlorido-bis({9-[(2,6-diisopropylphenyl)iminomethyl]anthracen-1-yl}palladium(II)) ; _journal_coeditor_code CS2073 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m688 _journal_volume 64 _journal_year 2008 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 110.364 _cell_angle_gamma 90.000 _cell_length_a 12.3002 _cell_length_b 12.9836 _cell_length_c 15.4558 _exptl_crystal_F_000 1032.00 _reflns_d_resolution_high 0.7687 _[local]_cod_data_source_file cs2073Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 071219c in P2(1)/n' _shelx_refln_list_code 4 _shelx_F_calc_maximum 295.69 _shelx_F_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 34518.31 36275.09 429.55 o 4 0 0 11536.32 10924.21 174.26 o 6 0 0 13476.80 12619.79 219.26 o 8 0 0 364.54 304.98 66.59 o 10 0 0 10700.96 11033.15 275.01 o 12 0 0 3525.71 3410.55 372.54 o 14 0 0 87.63 -91.31 163.03 o 1 1 0 16039.31 15741.17 220.90 o 2 1 0 297.93 320.16 17.69 o 3 1 0 487.94 516.49 23.87 o 4 1 0 16.28 3.45 21.39 o 5 1 0 15337.00 14475.23 160.58 o 6 1 0 172.41 134.30 33.17 o 7 1 0 6588.19 6547.32 116.49 o 8 1 0 37.67 21.62 38.46 o 9 1 0 696.46 700.81 65.27 o 10 1 0 44.92 75.56 52.65 o 11 1 0 1117.99 1431.86 111.21 o 12 1 0 34.85 -70.41 70.41 o 13 1 0 211.86 107.70 91.67 o 14 1 0 0.94 -54.98 86.19 o 0 2 0 33334.75 32253.25 418.36 o 1 2 0 3060.69 3378.56 42.72 o 2 2 0 5080.72 5093.60 63.25 o 3 2 0 2799.19 2952.97 49.65 o 4 2 0 6479.87 6371.91 77.21 o 5 2 0 2697.43 2902.13 63.15 o 6 2 0 11749.01 11577.41 154.27 o 7 2 0 21.03 16.99 32.61 o 8 2 0 221.71 222.20 44.71 o 9 2 0 75.09 99.63 47.48 o 10 2 0 2528.43 2636.48 102.38 o 11 2 0 903.86 970.09 100.61 o 12 2 0 537.20 608.23 94.18 o 13 2 0 7.33 -8.81 78.60 o 14 2 0 64.37 21.73 109.51 o 1 3 0 38017.82 40183.63 330.54 o 2 3 0 589.07 734.88 26.36 o 3 3 0 197.76 173.37 19.78 o 4 3 0 2272.71 2439.07 51.76 o 5 3 0 27019.05 27998.37 254.35 o 6 3 0 260.74 303.19 34.79 o 7 3 0 3489.95 3608.56 89.43 o 8 3 0 78.35 165.54 42.87 o 9 3 0 1431.33 1524.59 81.84 o 10 3 0 179.77 144.54 56.12 o 11 3 0 2236.63 2289.54 129.45 o 12 3 0 449.17 387.66 85.42 o 13 3 0 35.42 65.98 85.10 o 14 3 0 5.12 -78.75 107.16 o 0 4 0 7778.28 7736.78 104.96 o 1 4 0 293.42 275.07 18.73 o 2 4 0 2832.03 2638.58 42.60 o 3 4 0 214.82 224.74 20.62 o 4 4 0 1014.93 968.21 34.96 o 5 4 0 246.67 313.67 31.79 o 6 4 0 515.37 407.48 37.04 o 7 4 0 2.73 30.73 33.02 o 8 4 0 126.16 97.83 41.87 o 9 4 0 5.75 73.82 50.37 o 10 4 0 1760.26 1781.04 97.87 o 11 4 0 44.33 21.61 60.43 o 12 4 0 545.60 553.43 91.57 o 13 4 0 3.66 -56.70 76.87 o 14 4 0 85.45 232.36 148.99 o 1 5 0 2784.93 2500.89 55.34 o 2 5 0 479.72 557.47 23.13 o 3 5 0 55.06 42.21 17.72 o 4 5 0 12.60 -19.81 19.81 o 5 5 0 3542.89 3639.68 73.13 o 6 5 0 467.46 457.64 39.76 o 7 5 0 252.29 169.18 37.23 o 8 5 0 10.74 -38.18 38.18 o 9 5 0 428.70 523.37 73.93 o 10 5 0 13.23 -10.55 86.95 o 11 5 0 716.67 787.74 99.87 o 12 5 0 3.20 33.08 76.71 o 13 5 0 13.17 -34.76 127.68 o 14 5 0 0.04 -28.28 220.93 o 0 6 0 3673.97 3481.09 72.39 o 1 6 0 138.30 112.00 25.06 o 2 6 0 1615.55 1504.05 34.76 o 3 6 0 633.42 594.20 35.07 o 4 6 0 1733.23 1703.67 49.49 o 5 6 0 47.55 65.10 29.93 o 6 6 0 3344.63 3426.69 77.21 o 7 6 0 1.28 41.12 37.15 o 8 6 0 25.29 77.49 49.43 o 9 6 0 16.54 -43.67 43.67 o 10 6 0 720.36 842.81 110.56 o 11 6 0 0.51 31.83 78.17 o 12 6 0 319.55 101.58 92.57 o 13 6 0 16.10 -18.72 144.21 o 14 6 0 85.05 35.81 158.46 o 1 7 0 13905.88 14142.84 160.99 o 2 7 0 277.54 390.10 39.66 o 3 7 0 0.94 19.35 21.05 o 4 7 0 1155.44 1281.73 67.66 o 5 7 0 2585.97 2565.73 74.49 o 6 7 0 15.73 4.76 36.89 o 7 7 0 516.86 515.40 78.52 o 8 7 0 128.80 45.37 53.61 o 9 7 0 608.53 671.74 76.13 o 10 7 0 55.70 1.98 77.67 o 11 7 0 1445.96 1405.93 138.65 o 12 7 0 6.63 -78.44 83.77 o 13 7 0 27.02 33.71 158.54 o 0 8 0 2668.56 2460.97 163.25 o 1 8 0 45.70 19.19 31.87 o 2 8 0 1669.96 1631.07 61.36 o 3 8 0 880.94 899.26 51.81 o 4 8 0 1088.35 1194.42 65.55 o 5 8 0 204.93 120.18 53.03 o 6 8 0 1252.99 1381.39 103.58 o 7 8 0 225.04 190.53 58.99 o 8 8 0 95.01 122.17 64.64 o 9 8 0 54.57 29.30 57.97 o 10 8 0 278.76 206.85 80.96 o 11 8 0 14.34 107.36 77.49 o 12 8 0 136.01 89.21 114.84 o 13 8 0 1.83 26.29 156.25 o 1 9 0 3972.75 3714.24 199.29 o 2 9 0 808.73 878.09 81.46 o 3 9 0 0.84 16.22 53.60 o 4 9 0 102.90 112.72 49.86 o 5 9 0 3485.84 3771.12 142.16 o 6 9 0 3.37 35.70 46.24 o 7 9 0 1598.65 1741.93 97.62 o 8 9 0 204.56 108.61 60.45 o 9 9 0 198.55 203.85 67.60 o 10 9 0 0.01 -27.03 69.40 o 11 9 0 462.47 435.23 96.42 o 12 9 0 95.24 193.29 160.48 o 0 10 0 4591.06 4801.47 250.22 o 1 10 0 352.05 522.35 90.42 o 2 10 0 961.35 1000.56 94.13 o 3 10 0 36.98 -48.19 57.61 o 4 10 0 2723.81 2654.48 118.15 o 5 10 0 3.90 15.75 50.59 o 6 10 0 4484.81 4485.41 176.90 o 7 10 0 360.42 403.46 71.97 o 8 10 0 124.34 158.23 87.48 o 9 10 0 38.27 88.35 72.87 o 10 10 0 339.00 388.20 90.68 o 11 10 0 42.94 63.44 94.78 o 12 10 0 189.25 250.58 194.59 o 1 11 0 2005.45 1929.31 133.14 o 2 11 0 201.58 122.72 66.02 o 3 11 0 0.18 -53.11 53.11 o 4 11 0 43.80 107.89 59.16 o 5 11 0 40.32 24.04 52.71 o 6 11 0 10.25 -15.82 68.97 o 7 11 0 82.66 32.37 97.08 o 8 11 0 131.47 180.35 82.28 o 9 11 0 80.98 162.41 77.77 o 10 11 0 10.51 52.12 76.43 o 11 11 0 298.14 401.95 142.69 o 0 12 0 1440.86 1769.25 187.96 o 1 12 0 16.45 42.73 73.94 o 2 12 0 237.95 150.24 73.01 o 3 12 0 98.12 157.86 67.85 o 4 12 0 451.86 360.47 74.73 o 5 12 0 52.02 157.87 73.71 o 6 12 0 962.82 1040.51 127.32 o 7 12 0 456.23 268.09 91.11 o 8 12 0 5.89 59.60 84.74 o 9 12 0 5.81 -37.98 85.64 o 10 12 0 156.44 58.11 108.33 o 1 13 0 577.24 641.64 121.15 o 2 13 0 84.43 99.69 73.89 o 3 13 0 3.10 1.66 72.51 o 4 13 0 0.57 -20.02 82.70 o 5 13 0 498.87 667.71 101.73 o 6 13 0 47.70 35.45 77.05 o 7 13 0 118.13 72.27 83.62 o 8 13 0 27.18 12.73 98.33 o 9 13 0 71.39 -74.88 109.13 o 0 14 0 19.78 197.38 135.09 o 1 14 0 1.09 -6.88 87.32 o 2 14 0 24.77 5.55 79.66 o 3 14 0 72.56 108.92 83.46 o 4 14 0 31.10 -73.61 73.61 o 5 14 0 0.44 -1.56 79.37 o 6 14 0 126.72 255.16 134.59 o 7 14 0 40.36 -64.78 98.44 o 8 14 0 1.28 84.10 158.50 o 1 15 0 154.08 8.77 89.36 o 2 15 0 22.95 -48.05 84.56 o 3 15 0 1.86 -97.72 97.72 o 4 15 0 53.41 86.34 121.67 o 5 15 0 56.75 57.79 150.42 o 6 15 0 57.50 -8.86 150.68 o 0 16 0 145.19 -11.08 186.42 o 1 16 0 0.04 263.91 125.49 o 2 16 0 3.15 -26.56 215.30 o 3 16 0 13.70 125.44 151.69 o 4 16 0 23.16 -79.90 147.93 o -15 0 1 439.06 651.43 276.12 o -13 0 1 1.04 -54.56 113.53 o -11 0 1 234.47 71.00 107.15 o -9 0 1 4139.84 4217.78 158.41 o -7 0 1 1135.14 1189.99 87.70 o -5 0 1 19790.36 19398.61 306.59 o -3 0 1 330.46 120.85 33.27 o -1 0 1 2262.46 2253.82 65.18 o 1 0 1 25795.58 29040.60 498.77 o 3 0 1 254.24 188.65 27.41 o 5 0 1 17695.74 16964.78 258.39 o 7 0 1 9446.07 9061.63 210.87 o 9 0 1 282.92 326.08 74.78 o 11 0 1 1856.90 2019.51 161.50 o 13 0 1 482.62 385.40 230.82 o -15 1 1 2.94 -61.62 144.67 o -14 1 1 358.41 251.37 97.33 o -13 1 1 67.56 108.56 81.79 o -12 1 1 252.11 297.90 89.87 o -11 1 1 554.83 488.65 76.84 o -10 1 1 2410.80 2469.02 97.72 o -9 1 1 13.13 -43.27 43.27 o -8 1 1 790.66 737.53 72.93 o -7 1 1 0.19 19.32 32.59 o -6 1 1 8118.73 7458.74 120.99 o -5 1 1 61.02 37.30 29.25 o -4 1 1 19170.09 19065.37 184.76 o -3 1 1 588.11 639.99 38.04 o -2 1 1 2590.97 2897.45 59.70 o -1 1 1 2118.21 2218.26 43.24 o 0 1 1 66027.92 70558.61 784.56 o 1 1 1 7837.77 7841.26 109.99 o 2 1 1 4225.47 4053.11 52.10 o 3 1 1 126.05 131.65 19.62 o 4 1 1 3344.42 3205.91 58.90 o 5 1 1 1368.85 1392.89 48.78 o 6 1 1 21780.69 20700.59 221.87 o 7 1 1 81.01 3.49 31.95 o 8 1 1 1320.66 1301.93 64.70 o 9 1 1 75.93 55.86 46.53 o 10 1 1 5236.98 5350.77 152.36 o 11 1 1 0.19 -58.38 58.38 o 12 1 1 2006.46 2213.89 231.75 o 13 1 1 0.78 109.99 107.47 o 14 1 1 11.45 58.93 145.65 o -15 2 1 402.43 273.11 460.81 o -14 2 1 6.34 3.35 89.47 o -13 2 1 39.29 -76.62 76.62 o -12 2 1 171.57 79.77 100.36 o -11 2 1 1117.07 1169.46 95.78 o -10 2 1 785.95 780.71 93.50 o -9 2 1 3235.43 3149.29 108.66 o -8 2 1 3.30 2.62 39.03 o -7 2 1 868.66 983.15 56.20 o -6 2 1 2466.21 2601.87 72.10 o -5 2 1 14590.09 13808.45 170.25 o -4 2 1 1768.95 1783.67 41.13 o -3 2 1 7349.22 7701.17 102.20 o -2 2 1 244.76 255.76 26.89 o -1 2 1 968.03 1037.10 32.16 o 0 2 1 7276.42 7782.82 79.95 o 1 2 1 16486.71 16741.19 156.60 o 2 2 1 3779.15 4092.36 53.31 o 3 2 1 1635.86 1774.99 36.58 o 4 2 1 448.67 496.03 28.87 o 5 2 1 20467.28 20844.21 204.12 o 6 2 1 79.57 67.72 29.97 o 7 2 1 5795.26 5810.05 107.90 o 8 2 1 14.29 -21.49 38.32 o 9 2 1 27.05 65.06 49.13 o 10 2 1 218.28 322.05 58.76 o 11 2 1 1425.74 1542.48 124.22 o 12 2 1 42.31 68.80 75.77 o 13 2 1 354.21 290.58 115.96 o 14 2 1 0.33 -0.49 200.36 o -15 3 1 4.83 -73.20 150.74 o -14 3 1 667.81 833.49 127.27 o -13 3 1 41.03 -4.34 79.17 o -12 3 1 462.07 559.33 91.65 o -11 3 1 193.22 207.28 62.29 o -10 3 1 3956.30 3986.42 130.14 o -9 3 1 126.47 151.36 52.77 o -8 3 1 639.42 614.53 60.09 o -7 3 1 65.42 58.99 36.32 o -6 3 1 996.50 827.44 44.57 o -5 3 1 3070.41 3281.81 65.46 o -4 3 1 17962.60 17580.16 166.93 o -3 3 1 37.53 34.46 20.73 o -2 3 1 94.79 99.46 20.37 o -1 3 1 416.79 468.66 24.42 o 0 3 1 14935.34 14256.65 151.25 o 1 3 1 745.71 749.59 24.65 o 2 3 1 7005.71 6560.92 68.39 o 3 3 1 568.97 571.98 30.35 o 4 3 1 953.71 908.87 37.34 o 5 3 1 0.12 -24.00 24.82 o 6 3 1 5548.25 5241.94 91.49 o 7 3 1 117.78 90.42 41.87 o 8 3 1 413.54 445.28 52.41 o 9 3 1 173.84 147.71 49.27 o 10 3 1 1288.28 1276.79 86.80 o 11 3 1 177.55 146.22 70.33 o 12 3 1 842.10 814.39 101.49 o 13 3 1 2.23 -3.36 88.56 o 14 3 1 6.90 152.93 148.43 o -14 4 1 20.05 106.06 95.58 o -13 4 1 21.05 -24.39 77.27 o -12 4 1 53.17 81.30 71.69 o -11 4 1 1800.15 1893.68 112.29 o -10 4 1 318.64 330.99 64.01 o -9 4 1 3520.38 3251.12 116.95 o -8 4 1 63.38 79.93 48.50 o -7 4 1 34.71 3.55 33.04 o -6 4 1 2601.67 2703.88 67.47 o -5 4 1 14539.42 15200.01 186.69 o -4 4 1 781.75 744.78 32.15 o -3 4 1 5978.12 6128.86 80.81 o -2 4 1 0.92 -14.36 17.38 o -1 4 1 717.55 591.33 33.49 o 0 4 1 196.81 191.09 26.99 o 1 4 1 1197.84 1022.74 41.76 o 2 4 1 172.17 141.62 18.88 o 3 4 1 1671.09 1773.93 39.31 o 4 4 1 767.38 980.51 36.45 o 5 4 1 9374.06 9194.91 126.50 o 6 4 1 217.28 197.40 35.26 o 7 4 1 3584.00 3399.72 90.38 o 8 4 1 7.95 -8.33 40.47 o 9 4 1 231.46 206.87 50.62 o 10 4 1 5.27 28.29 53.37 o 11 4 1 735.03 713.23 92.85 o 12 4 1 101.48 117.38 85.19 o 13 4 1 223.41 336.20 108.26 o 14 4 1 4.38 79.06 243.24 o -14 5 1 615.87 303.62 154.76 o -13 5 1 7.34 -10.33 85.69 o -12 5 1 115.01 -10.06 71.53 o -11 5 1 17.82 71.72 64.23 o -10 5 1 2153.40 2082.58 128.36 o -9 5 1 11.79 40.15 53.47 o -8 5 1 1045.45 1103.31 75.37 o -7 5 1 245.26 227.55 44.81 o -6 5 1 725.24 636.20 43.64 o -5 5 1 458.12 578.10 37.85 o -4 5 1 7141.05 6751.08 91.87 o -3 5 1 107.99 115.34 22.27 o -2 5 1 1162.12 1260.46 42.10 o -1 5 1 1857.22 1984.07 43.58 o 0 5 1 3134.88 2943.60 66.68 o 1 5 1 11.33 -5.97 21.77 o 2 5 1 2291.61 2240.57 41.98 o 3 5 1 30.23 14.10 16.09 o 4 5 1 120.01 91.98 28.94 o 5 5 1 764.03 799.32 43.17 o 6 5 1 1754.52 1735.44 64.70 o 7 5 1 174.65 136.17 30.97 o 8 5 1 169.45 280.38 49.12 o 9 5 1 4.63 14.79 44.07 o 10 5 1 143.91 163.02 88.81 o 11 5 1 21.85 -59.60 68.81 o 12 5 1 441.00 413.58 106.35 o 13 5 1 1.35 215.33 101.55 o 14 5 1 2.92 -157.88 157.88 o -14 6 1 1.43 -79.61 190.57 o -13 6 1 79.07 107.24 101.05 o -12 6 1 6.40 -34.02 82.75 o -11 6 1 1010.60 974.08 120.66 o -10 6 1 36.81 59.76 66.99 o -9 6 1 1571.17 1676.67 114.98 o -8 6 1 131.79 80.86 50.34 o -7 6 1 25.30 17.92 38.20 o -6 6 1 10.02 45.81 31.76 o -5 6 1 5255.04 5149.26 88.24 o -4 6 1 528.08 505.35 34.05 o -3 6 1 2756.81 2707.58 55.62 o -2 6 1 1026.63 948.53 48.17 o -1 6 1 3678.99 3897.86 62.10 o 0 6 1 877.96 1002.01 41.02 o 1 6 1 3688.22 3331.07 65.95 o 2 6 1 199.16 211.83 21.42 o 3 6 1 78.21 66.13 22.98 o 4 6 1 421.92 505.56 32.03 o 5 6 1 2220.46 2208.71 64.67 o 6 6 1 84.83 103.97 35.01 o 7 6 1 1433.87 1459.98 70.69 o 8 6 1 72.85 74.30 41.41 o 9 6 1 109.44 92.50 57.13 o 10 6 1 0.62 -35.40 65.34 o 11 6 1 899.01 968.77 123.62 o 12 6 1 10.24 -17.38 106.73 o 13 6 1 101.75 -55.79 147.60 o -13 7 1 1.16 -38.94 88.61 o -12 7 1 5.54 -67.40 83.24 o -11 7 1 3.92 25.80 81.51 o -10 7 1 981.52 786.49 105.32 o -9 7 1 46.18 76.77 54.50 o -8 7 1 724.05 808.97 76.56 o -7 7 1 15.83 63.39 52.69 o -6 7 1 815.45 949.00 55.64 o -5 7 1 0.68 -3.99 35.71 o -4 7 1 4160.37 3901.08 80.52 o -3 7 1 1595.41 1621.21 46.78 o -2 7 1 258.42 246.20 25.92 o -1 7 1 73.60 112.71 22.34 o 0 7 1 509.30 445.13 32.44 o 1 7 1 276.25 253.42 28.42 o 2 7 1 2795.94 2895.47 65.08 o 3 7 1 926.54 1002.68 43.03 o 4 7 1 485.11 524.01 39.69 o 5 7 1 220.42 226.38 38.80 o 6 7 1 2377.88 2364.69 79.27 o 7 7 1 271.79 253.65 48.66 o 8 7 1 438.70 440.62 62.13 o 9 7 1 101.29 147.23 56.48 o 10 7 1 153.90 163.51 88.75 o 11 7 1 1.13 -39.39 101.79 o 12 7 1 384.08 319.33 169.79 o 13 7 1 21.44 -146.56 146.56 o -13 8 1 121.90 198.65 108.08 o -12 8 1 64.87 79.33 96.98 o -11 8 1 363.89 331.90 88.55 o -10 8 1 38.25 85.79 67.10 o -9 8 1 527.21 545.07 74.96 o -8 8 1 36.54 -49.17 49.17 o -7 8 1 29.83 108.77 57.71 o -6 8 1 95.18 30.92 42.98 o -5 8 1 967.04 956.44 64.67 o -4 8 1 262.39 243.16 58.29 o -3 8 1 1061.02 1003.51 62.89 o -2 8 1 713.18 841.55 58.79 o -1 8 1 1546.59 1647.81 54.46 o 0 8 1 3.67 23.14 27.25 o 1 8 1 6712.24 6897.93 99.90 o 2 8 1 541.62 497.69 44.53 o 3 8 1 261.02 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