#------------------------------------------------------------------------------ #$Date: 2012-02-14 12:59:18 +0200 (Tue, 14 Feb 2012) $ #$Revision: 34292 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/30/2233087.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_2233087_Fobs loop_ _publ_author_name 'Ha, Kwang' _publ_section_title ; trans-Bis(acridine-\kN)dichloridopalladium(II) ; _journal_coeditor_code BQ2326 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m54 _journal_volume 68 _journal_year 2012 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 66.188 _cell_angle_beta 77.230 _cell_angle_gamma 66.885 _cell_length_a 8.2114 _cell_length_b 8.8910 _cell_length_c 9.0105 _exptl_crystal_F_000 268.00 _reflns_d_resolution_high 0.8102 _[local]_cod_data_source_file bq2326Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' [PdCl2(acr)2]' _shelx_refln_list_code 4 _shelx_f_calc_maximum 150.16 _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 7139.98 7537.96 49.28 o 2 0 0 398.94 386.03 16.00 o 3 0 0 454.01 416.39 25.08 o 4 0 0 1385.86 1431.99 42.76 o 5 0 0 516.50 492.43 29.99 o 6 0 0 4.31 17.15 12.03 o 7 0 0 55.83 78.95 21.85 o 8 0 0 203.79 244.29 67.75 o 9 0 0 225.87 288.20 73.33 o -8 1 0 96.02 69.69 39.51 o -7 1 0 62.29 77.42 27.99 o -6 1 0 302.47 294.47 29.65 o -5 1 0 1302.68 1251.41 57.03 o -4 1 0 617.46 626.39 29.17 o -3 1 0 390.38 387.80 20.33 o -2 1 0 292.49 297.41 17.31 o -1 1 0 4179.02 4502.55 48.45 o 0 1 0 18.33 36.02 7.16 o 1 1 0 3127.14 3189.00 64.41 o 2 1 0 3307.55 3578.60 48.13 o 3 1 0 413.79 415.94 20.96 o 4 1 0 2206.51 2244.83 54.71 o 5 1 0 537.83 496.48 29.81 o 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883.86 42.50 o 4 3 1 1868.79 1897.22 69.43 o 5 3 1 603.97 591.87 42.83 o 6 3 1 133.21 151.84 22.45 o 7 3 1 23.96 44.80 19.03 o 8 3 1 264.81 290.48 36.77 o 9 3 1 216.20 323.52 59.40 o 10 3 1 33.84 139.03 77.00 o -7 4 1 30.61 -13.06 25.04 o -6 4 1 240.78 242.69 63.36 o -5 4 1 1.49 17.26 20.16 o -4 4 1 25.73 35.14 25.49 o -3 4 1 110.85 83.89 18.15 o -2 4 1 221.95 252.03 25.07 o -1 4 1 2203.02 2258.16 103.16 o 0 4 1 2392.67 2374.57 63.67 o 1 4 1 3295.01 3525.61 76.79 o 2 4 1 552.89 511.44 29.70 o 3 4 1 774.80 730.98 36.24 o 4 4 1 1537.16 1394.81 85.62 o 5 4 1 441.08 445.37 40.68 o 6 4 1 25.99 6.28 17.96 o 7 4 1 237.60 260.62 45.42 o 8 4 1 327.73 384.41 90.19 o 9 4 1 165.76 230.63 53.02 o 10 4 1 35.09 43.51 40.89 o -5 5 1 698.78 816.23 96.07 o -4 5 1 188.84 148.68 46.79 o -3 5 1 68.81 64.39 33.55 o -2 5 1 549.51 552.91 36.74 o -1 5 1 1335.93 1428.25 57.15 o 0 5 1 1262.36 1336.30 54.45 o 1 5 1 64.40 27.94 24.14 o 2 5 1 908.16 938.00 45.41 o 3 5 1 3503.83 3403.64 84.86 o 4 5 1 1293.53 1294.54 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145.04 219.72 42.97 o 4 2 9 34.77 11.87 30.39 o 5 2 9 51.37 57.73 47.31 o 6 2 9 120.19 35.88 39.74 o -3 3 9 131.09 219.28 56.42 o -2 3 9 116.01 74.17 46.49 o -1 3 9 50.52 36.84 35.46 o 0 3 9 124.66 131.55 50.74 o 1 3 9 548.44 685.75 85.74 o 2 3 9 317.56 368.42 45.98 o 3 3 9 90.47 115.16 30.47 o 4 3 9 66.95 45.57 33.73 o 5 3 9 86.16 49.88 37.71 o 6 3 9 115.35 145.59 53.10 o -3 4 9 28.85 29.15 41.55 o -2 4 9 71.96 16.00 26.31 o -1 4 9 20.81 9.67 33.29 o 0 4 9 137.11 155.36 53.50 o 1 4 9 298.29 311.21 68.15 o 2 4 9 551.90 538.24 78.92 o 3 4 9 314.86 331.95 46.05 o 4 4 9 79.13 106.57 41.64 o 5 4 9 204.27 195.43 40.20 o 6 4 9 197.94 230.69 44.60 o 7 4 9 50.23 8.27 29.02 o -3 5 9 286.82 54.30 118.38 o -2 5 9 72.74 70.20 56.20 o -1 5 9 66.36 88.78 36.80 o 0 5 9 164.97 196.36 57.52 o 1 5 9 324.03 333.94 72.35 o 2 5 9 112.45 148.21 50.16 o 3 5 9 6.96 2.41 25.93 o 4 5 9 134.07 153.77 34.27 o 5 5 9 157.30 174.64 36.21 o 6 5 9 124.79 142.00 35.65 o 7 5 9 68.83 65.56 33.50 o -2 6 9 36.76 32.74 26.30 o -1 6 9 55.91 76.82 29.82 o 0 6 9 200.52 237.66 40.95 o 1 6 9 235.85 122.07 47.05 o 2 6 9 55.64 75.67 43.90 o 3 6 9 41.55 14.37 31.52 o 4 6 9 41.11 86.63 45.53 o 5 6 9 191.08 236.20 43.19 o 6 6 9 145.99 164.58 42.21 o 7 6 9 33.32 74.76 32.08 o -1 7 9 155.00 82.62 100.46 o 0 7 9 243.00 305.30 70.41 o 1 7 9 216.08 226.54 63.66 o 2 7 9 85.74 29.13 32.87 o 3 7 9 50.96 61.12 39.65 o 4 7 9 257.65 206.89 60.74 o 5 7 9 267.06 289.15 50.72 o 6 7 9 105.77 211.52 45.73 o 7 7 9 71.65 44.20 23.54 o 1 8 9 133.46 13.20 36.28 o 2 8 9 49.29 39.69 36.37 o 3 8 9 119.14 45.67 33.52 o 4 8 9 183.30 216.10 61.91 o 5 8 9 180.29 172.23 60.76 o 6 8 9 81.03 74.30 30.07 o 2 9 9 24.18 1.31 18.85 o 3 9 9 73.96 4.95 26.24 o 5 9 9 69.05 97.37 53.01 o -1 0 10 63.14 100.74 36.57 o 0 0 10 74.10 102.10 34.61 o 1 0 10 25.92 -14.34 31.17 o 2 0 10 72.56 188.60 57.54 o -1 1 10 31.59 45.48 28.89 o 0 1 10 25.16 22.24 27.43 o 1 1 10 18.08 67.37 31.90 o 2 1 10 33.64 68.19 47.26 o 3 1 10 102.08 116.30 54.97 o 4 1 10 62.12 69.04 56.35 o -1 2 10 290.73 352.27 58.90 o 0 2 10 55.85 61.96 45.21 o 1 2 10 32.04 56.40 42.92 o 2 2 10 118.41 120.08 51.40 o 3 2 10 114.29 175.59 47.37 o 4 2 10 79.82 38.34 40.49 o -1 3 10 84.05 238.08 69.97 o 0 3 10 123.81 121.67 57.07 o 1 3 10 158.31 130.36 51.09 o 2 3 10 155.83 172.81 60.51 o 3 3 10 190.37 209.32 93.58 o 4 3 10 56.40 66.55 28.70 o 5 3 10 22.66 -10.70 33.52 o -2 4 10 115.90 25.39 30.18 o -1 4 10 59.09 -18.29 26.17 o 0 4 10 5.15 10.70 37.66 o 1 4 10 29.08 99.62 49.53 o 2 4 10 201.05 233.88 64.67 o 3 4 10 85.21 109.52 53.94 o 4 4 10 39.81 73.83 27.63 o 5 4 10 45.70 37.21 26.74 o 6 4 10 12.68 -33.57 33.57 o -1 5 10 22.47 5.02 27.47 o 0 5 10 16.72 18.81 35.77 o 1 5 10 115.10 113.12 56.09 o 2 5 10 108.29 132.79 52.63 o 3 5 10 97.30 91.67 49.53 o 4 5 10 48.80 15.37 29.90 o 5 5 10 74.86 84.50 30.83 o 6 5 10 183.74 217.66 47.00 o 0 6 10 63.43 2.41 22.40 o 1 6 10 167.23 119.15 51.47 o 2 6 10 246.81 330.22 75.55 o 3 6 10 91.23 129.40 52.89 o 4 6 10 60.50 111.25 51.89 o 5 6 10 123.01 94.03 52.21 o 6 6 10 111.26 149.62 42.51 o 2 7 10 82.89 17.80 39.01 o 3 7 10 45.58 15.68 42.89 o 4 7 10 63.09 37.38 37.78 o 5 7 10 114.39 68.10 47.59 o 3 8 10 6.51 15.19 42.36 o 4 8 10 20.77 -1.68 34.13 o 2 3 11 45.55 10.84 40.56 o 1 4 11 27.67 20.79 46.58 o 2 4 11 72.85 87.91 54.81 o 3 4 11 130.37 87.21 50.98 o 2 5 11 107.09 117.11 60.09 o 3 5 11 99.23 108.68 54.97 o