#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/87/2218756.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_2218756_Fobs loop_ _publ_author_name 'Chitanda, Jackson M.' 'Quail, J. Wilson' 'Foley, Stephen R.' _publ_section_title ; Bis[2-phenyl-1-(phenyliminio)isoindoline] di-\m-chlorido-bis[dichloridopalladate(II)] benzene disolvate ; _journal_coeditor_code LH2628 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m907 _journal_page_last m908 _journal_volume 64 _journal_year 2008 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _audit_update_record ; 2008-05-13 # Formatted by publCIF ; _cell_angle_alpha 74.270 _cell_angle_beta 80.615 _cell_angle_gamma 63.228 _cell_length_a 9.5457 _cell_length_b 9.9754 _cell_length_c 14.8002 _exptl_crystal_F_000 579.94 _reflns_d_resolution_high 0.7300 _[local]_cod_data_source_file lh2628Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 454 in P1 P-1 (' _shelx_refln_list_code 4 _shelx_F_calc_maximum 168.54 _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 2 0 0 15238.04 14943.52 257.23 o 3 0 0 13460.68 12746.43 211.71 o 4 0 0 6471.46 6021.39 106.04 o 5 0 0 1661.39 1511.03 30.04 o 6 0 0 1863.56 1904.57 36.95 o 7 0 0 1231.14 1264.48 28.61 o 8 0 0 278.51 312.82 18.70 o 9 0 0 61.23 84.49 14.49 o 10 0 0 204.31 219.33 38.07 o 11 0 0 0.38 3.51 7.85 o -11 1 0 46.57 79.38 21.24 o -10 1 0 76.60 89.47 12.52 o -9 1 0 14.43 9.77 5.49 o -8 1 0 79.33 84.75 33.02 o -7 1 0 26.41 22.76 8.82 o -6 1 0 77.20 103.04 7.08 o -5 1 0 2427.72 2359.75 44.90 o -4 1 0 1552.67 1489.26 30.37 o -3 1 0 1874.85 1791.52 34.33 o -2 1 0 4538.60 4306.48 74.77 o -1 1 0 9041.34 8956.54 212.19 o 2 1 0 17498.04 19077.86 634.27 o 3 1 0 1184.93 1083.63 32.45 o 4 1 0 420.48 355.17 11.15 o 5 1 0 2609.50 2752.38 51.15 o 6 1 0 441.61 439.96 12.07 o 7 1 0 206.93 226.88 8.40 o 8 1 0 126.49 154.61 7.40 o 9 1 0 225.01 254.61 12.07 o 10 1 0 1.43 0.12 3.56 o 11 1 0 88.89 87.65 11.74 o 12 1 0 114.04 99.53 28.15 o -10 2 0 81.02 60.39 19.01 o -9 2 0 67.94 49.83 17.91 o -8 2 0 502.21 498.04 34.22 o -7 2 0 5.12 4.60 12.08 o -6 2 0 417.10 430.17 18.95 o -5 2 0 296.36 271.43 10.57 o -4 2 0 428.23 387.93 12.70 o -3 2 0 109.75 71.86 6.98 o -2 2 0 4056.81 4056.40 84.19 o -1 2 0 133.42 116.56 11.05 o 0 2 0 883.18 940.21 20.69 o 1 2 0 14.04 28.83 3.62 o 2 2 0 695.67 732.11 18.27 o 3 2 0 3908.72 3951.71 83.82 o 4 2 0 258.61 259.66 23.74 o 5 2 0 0.92 -4.60 4.60 o 6 2 0 49.80 45.20 3.49 o 7 2 0 452.24 444.05 12.01 o 8 2 0 282.46 269.44 9.17 o 9 2 0 3.62 11.29 6.94 o 10 2 0 569.84 517.12 19.79 o 11 2 0 24.56 19.18 21.00 o 12 2 0 46.59 19.81 8.12 o -10 3 0 95.60 97.22 21.79 o -9 3 0 183.75 177.91 25.73 o -8 3 0 24.18 24.64 13.44 o -7 3 0 48.94 39.24 15.70 o -6 3 0 687.98 704.08 20.41 o -5 3 0 489.33 487.32 13.16 o -4 3 0 690.13 679.69 16.48 o -3 3 0 922.39 912.78 19.69 o -2 3 0 288.40 207.06 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19.54 o 11 4 0 173.65 157.47 12.45 o 12 4 0 36.36 33.90 6.81 o -8 5 0 1.43 -7.27 11.83 o -7 5 0 45.64 51.60 12.15 o -6 5 0 99.85 104.08 17.92 o -5 5 0 129.41 105.80 10.05 o -4 5 0 79.94 70.96 3.90 o -3 5 0 967.78 923.66 26.95 o -2 5 0 1398.02 1422.52 36.66 o -1 5 0 686.99 614.16 15.50 o 0 5 0 3879.07 3692.46 66.76 o 1 5 0 2391.68 2179.69 40.33 o 2 5 0 5794.51 5768.25 92.04 o 3 5 0 3671.51 3593.84 77.04 o 4 5 0 1720.06 1655.24 47.53 o 5 5 0 1821.66 1794.05 50.04 o 6 5 0 550.23 531.57 19.83 o 7 5 0 1281.64 1322.10 54.14 o 8 5 0 155.56 156.06 11.27 o 9 5 0 72.28 85.96 14.59 o 10 5 0 82.05 64.92 7.46 o 11 5 0 24.39 41.58 7.51 o 12 5 0 107.97 99.02 10.92 o -7 6 0 54.88 -5.04 16.80 o -6 6 0 184.38 155.70 17.51 o -5 6 0 61.04 70.03 6.60 o -4 6 0 287.79 279.55 8.94 o -3 6 0 281.39 286.07 11.21 o -2 6 0 235.52 242.09 12.54 o -1 6 0 566.00 569.36 19.42 o 0 6 0 372.30 389.95 14.25 o 1 6 0 24.61 19.54 4.60 o 2 6 0 116.66 116.85 6.35 o 3 6 0 179.05 193.13 13.93 o 4 6 0 143.09 161.62 8.19 o 5 6 0 152.12 147.46 8.02 o 6 6 0 94.95 98.01 8.99 o 7 6 0 732.75 789.72 30.12 o 8 6 0 8.39 11.46 9.17 o 9 6 0 408.33 383.60 17.30 o 10 6 0 24.86 8.94 8.85 o 11 6 0 91.33 88.04 8.72 o 12 6 0 2.68 -2.74 6.51 o -6 7 0 105.47 72.33 19.06 o -5 7 0 168.91 139.62 21.92 o -4 7 0 136.38 138.23 12.69 o -3 7 0 81.92 84.85 6.68 o -2 7 0 596.60 606.47 40.38 o -1 7 0 402.17 432.92 33.73 o 0 7 0 455.65 425.73 18.82 o 1 7 0 1437.19 1501.54 50.36 o 2 7 0 1114.55 1113.19 32.78 o 3 7 0 184.75 164.16 13.08 o 4 7 0 680.42 647.88 19.41 o 5 7 0 653.46 653.17 20.16 o 6 7 0 929.49 955.59 28.22 o 7 7 0 373.24 416.48 46.00 o 8 7 0 601.97 556.26 24.40 o 9 7 0 148.31 145.05 12.75 o 10 7 0 20.41 19.50 6.25 o 11 7 0 144.08 130.05 12.76 o 12 7 0 39.40 40.75 9.45 o -5 8 0 28.50 25.27 15.16 o -4 8 0 135.48 100.72 23.02 o -3 8 0 117.79 135.60 7.77 o -2 8 0 158.10 169.80 13.07 o -1 8 0 1086.72 1124.32 36.49 o 0 8 0 165.65 159.92 13.58 o 1 8 0 3759.89 3660.01 110.45 o 2 8 0 2436.53 2522.43 83.25 o 3 8 0 5489.91 5666.27 132.89 o 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18.08 6.67 o 7 10 0 4.62 19.63 13.35 o 8 10 0 0.19 13.56 6.35 o 9 10 0 27.29 40.19 10.62 o 10 10 0 5.18 11.30 7.70 o 11 10 0 5.71 14.08 10.36 o -1 11 0 124.79 32.01 53.02 o 0 11 0 117.90 70.54 22.75 o 1 11 0 347.77 411.33 39.41 o 2 11 0 32.87 14.30 8.18 o 3 11 0 283.35 284.03 27.11 o 4 11 0 147.64 134.69 17.21 o 5 11 0 161.52 119.78 12.90 o 6 11 0 206.34 184.79 14.49 o 7 11 0 63.08 81.60 16.28 o 8 11 0 227.87 210.40 25.32 o 9 11 0 86.59 56.66 12.14 o 10 11 0 59.31 60.94 11.62 o 11 11 0 2.79 -0.57 11.95 o 1 12 0 62.47 70.16 23.39 o 4 12 0 503.20 441.48 49.69 o 5 12 0 799.99 708.46 63.37 o 6 12 0 831.30 800.30 45.55 o 7 12 0 642.94 557.55 37.52 o 8 12 0 625.48 467.19 48.30 o 9 12 0 704.81 564.19 109.78 o 7 13 0 236.22 171.24 32.18 o -9 -12 1 463.32 476.06 47.79 o -8 -12 1 531.61 481.84 30.56 o -7 -12 1 596.93 548.73 34.58 o -6 -12 1 801.86 621.63 108.10 o -5 -12 1 259.83 207.31 30.59 o -3 -12 1 101.61 122.49 22.58 o -2 -12 1 67.23 36.20 16.97 o -1 -12 1 19.97 6.81 10.21 o -10 -11 1 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262.79 255.76 32.18 o 5 3 19 301.46 270.94 34.22 o -1 4 19 99.74 77.74 17.27 o 0 4 19 151.71 146.52 24.23 o 1 4 19 436.94 438.41 46.79 o 2 4 19 379.72 371.62 50.40 o 3 4 19 396.75 391.64 27.93 o 4 4 19 763.12 769.63 42.13 o 5 4 19 567.86 560.53 39.86 o 6 4 19 109.69 157.11 20.63 o -1 5 19 31.93 65.69 19.99 o 0 5 19 3.08 6.59 10.13 o 1 5 19 196.03 123.01 24.14 o 2 5 19 9.01 6.83 24.45 o 3 5 19 246.37 230.85 23.19 o 4 5 19 46.55 34.99 11.53 o 5 5 19 8.09 16.15 14.12 o 6 5 19 237.74 204.35 20.35 o 0 6 19 3.05 0.00 8.00 o 1 6 19 4.38 -1.07 11.44 o 2 6 19 28.25 -3.91 12.13 o 3 6 19 4.38 10.32 19.28 o 4 6 19 13.06 5.53 9.53 o 5 6 19 13.74 8.98 7.60 o 6 6 19 0.49 36.09 11.94 o 1 7 19 166.35 -10.85 10.85 o 2 7 19 58.66 62.12 18.81 o 3 7 19 155.31 124.94 15.71 o 4 7 19 123.55 106.09 14.54 o 5 7 19 301.70 224.86 23.72 o 6 7 19 215.79 186.15 22.20 o 4 8 19 322.72 290.35 25.62 o 1 2 20 28.04 20.83 16.78 o 2 2 20 162.54 177.65 29.51 o 1 3 20 16.34 33.50 14.44 o 2 3 20 40.53 34.66 23.11 o 3 3 20 0.85 -1.35 9.20 o 1 4 20 563.52 548.64 51.88 o 2 4 20 139.58 161.93 24.78 o 3 4 20 509.12 491.78 43.18 o 4 4 20 109.95 123.82 22.00 o 2 5 20 169.57 97.63 23.55 o 3 5 20 209.38 75.78 60.62 o 4 5 20 157.57 111.89 20.96 o