#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/41/2224124.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_2224124_Fobs loop_ _publ_author_name 'Takahashi, Yuya' 'Ikeda, Yasuhisa' _publ_section_title ; trans-Bis(1-cyclohexylpyrrolidin-2-one)dinitratopalladium(II) ; _journal_coeditor_code BR2124 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1533 _journal_page_last m1534 _journal_volume 65 _journal_year 2009 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 60.865 _cell_angle_beta 66.057 _cell_angle_gamma 68.845 _cell_length_a 7.6431 _cell_length_b 9.8892 _cell_length_c 10.1118 _exptl_crystal_F_000 292.00 _reflns_d_resolution_high 0.7704 _[local]_cod_data_source_file br2124Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Pdno32ncp2_0904' _shelx_refln_list_code 4 _shelx_f_calc_maximum 110.67 _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 1251.56 1119.48 54.89 o 3 0 0 549.53 557.83 12.67 o 4 0 0 2546.70 2541.01 62.50 o 5 0 0 644.02 671.34 16.52 o 6 0 0 609.35 628.66 16.33 o 7 0 0 248.39 261.83 11.46 o 8 0 0 113.45 121.56 5.92 o -8 1 0 30.69 29.67 3.76 o -7 1 0 19.70 19.37 3.03 o -6 1 0 140.86 152.27 8.06 o -5 1 0 588.20 629.46 15.66 o -4 1 0 164.36 153.80 3.30 o -3 1 0 74.95 66.13 1.89 o -2 1 0 3972.01 3651.98 44.18 o -1 1 0 6797.81 6127.75 87.56 o 1 1 0 854.85 752.79 11.13 o 2 1 0 441.64 429.34 17.32 o 3 1 0 1753.80 1725.20 26.91 o 4 1 0 1156.07 1188.99 23.97 o 5 1 0 682.04 658.12 32.74 o 6 1 0 104.65 110.26 4.60 o 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5.09 o 4 -6 1 138.42 132.08 4.84 o 5 -6 1 295.11 268.98 6.74 o 6 -6 1 63.13 61.32 5.01 o -7 -5 1 116.03 109.32 5.99 o -6 -5 1 224.58 213.31 18.18 o -5 -5 1 240.53 248.91 16.51 o -4 -5 1 148.74 159.72 5.42 o -3 -5 1 852.43 882.04 15.39 o -2 -5 1 1303.19 1352.47 23.35 o -1 -5 1 776.33 810.30 13.94 o 0 -5 1 117.28 105.83 2.91 o 1 -5 1 52.72 40.06 1.58 o 2 -5 1 184.98 187.02 3.51 o 3 -5 1 829.25 826.51 13.40 o 4 -5 1 499.29 511.58 7.24 o 5 -5 1 40.26 38.76 1.42 o 6 -5 1 196.58 194.24 7.91 o 7 -5 1 87.48 90.02 5.86 o -8 -4 1 153.51 156.33 7.61 o -7 -4 1 69.11 69.50 3.15 o -6 -4 1 218.52 218.23 12.92 o -5 -4 1 24.96 25.88 2.96 o -4 -4 1 810.70 838.28 31.86 o -3 -4 1 57.62 56.26 2.05 o -2 -4 1 552.77 610.46 10.91 o -1 -4 1 19.07 30.81 1.68 o 0 -4 1 87.66 72.61 2.17 o 1 -4 1 429.44 384.47 14.06 o 2 -4 1 1180.90 1243.45 30.21 o 3 -4 1 489.39 497.97 7.05 o 4 -4 1 115.37 110.33 2.19 o 5 -4 1 13.44 15.24 0.78 o 6 -4 1 232.74 238.87 8.15 o 7 -4 1 304.30 320.50 9.20 o -8 -3 1 324.58 325.00 11.65 o 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1 1 10 176.28 177.94 5.38 o 2 1 10 332.50 307.13 10.53 o 3 1 10 272.01 258.97 8.74 o 4 1 10 421.34 393.29 14.49 o 5 1 10 112.33 106.60 3.17 o 6 1 10 427.58 406.25 7.53 o 7 1 10 343.42 332.56 9.49 o -2 2 10 35.06 28.54 1.63 o -1 2 10 177.82 157.45 3.54 o 0 2 10 189.57 166.10 8.14 o 1 2 10 334.93 283.98 9.11 o 2 2 10 914.76 826.32 44.38 o 3 2 10 467.35 447.04 12.37 o 4 2 10 438.16 447.77 12.34 o 5 2 10 389.32 389.53 10.80 o 6 2 10 315.20 305.20 8.77 o 7 2 10 240.32 245.99 9.17 o -2 3 10 60.24 59.02 1.79 o -1 3 10 134.54 127.87 2.57 o 0 3 10 369.15 345.27 14.26 o 1 3 10 627.23 589.64 15.97 o 2 3 10 279.74 265.19 8.20 o 3 3 10 414.63 397.33 11.05 o 4 3 10 601.15 600.23 15.72 o 5 3 10 574.38 577.71 15.26 o 6 3 10 273.94 270.00 7.88 o 7 3 10 85.71 85.67 3.51 o 8 3 10 151.70 148.88 6.07 o -2 4 10 143.44 143.68 3.23 o -1 4 10 359.62 349.99 6.53 o 0 4 10 350.63 328.19 5.97 o 1 4 10 442.13 441.85 12.35 o 2 4 10 113.16 112.89 4.75 o 3 4 10 274.18 286.55 8.47 o 4 4 10 364.19 346.16 9.75 o 5 4 10 325.06 316.40 11.56 o 6 4 10 490.06 479.73 12.73 o 7 4 10 153.85 151.93 6.09 o 8 4 10 91.77 87.60 2.83 o -2 5 10 218.54 207.45 3.67 o -1 5 10 256.71 249.24 4.13 o 0 5 10 17.28 18.29 4.19 o 1 5 10 143.75 149.35 5.50 o 2 5 10 315.90 323.58 9.43 o 3 5 10 243.50 248.59 7.80 o 4 5 10 70.40 70.92 3.80 o 5 5 10 200.66 209.39 5.14 o 6 5 10 58.89 62.96 2.92 o 7 5 10 18.64 19.89 1.91 o 8 5 10 74.21 71.89 3.37 o -2 6 10 164.75 165.56 4.56 o -1 6 10 83.51 83.40 3.73 o 0 6 10 181.48 190.53 5.40 o 1 6 10 109.50 112.20 3.46 o 2 6 10 152.84 165.04 5.08 o 3 6 10 335.99 323.78 8.05 o 4 6 10 148.46 148.35 6.01 o 5 6 10 55.15 52.65 2.49 o 6 6 10 5.16 4.60 1.36 o 7 6 10 17.83 18.03 2.85 o 8 6 10 71.60 73.65 2.99 o -2 7 10 131.88 131.09 4.00 o -1 7 10 138.23 137.34 4.52 o 0 7 10 608.79 605.33 17.03 o 1 7 10 276.92 284.92 7.76 o 2 7 10 216.81 228.49 6.73 o 3 7 10 345.20 335.57 10.13 o 4 7 10 187.67 188.01 8.09 o 5 7 10 46.63 46.63 4.10 o 6 7 10 128.50 131.94 5.91 o 7 7 10 328.76 320.38 13.08 o 8 7 10 108.12 107.06 6.46 o -1 8 10 145.66 141.73 5.21 o 0 8 10 167.97 173.95 6.90 o 1 8 10 322.34 320.94 10.97 o 2 8 10 378.14 373.75 9.05 o 3 8 10 90.67 99.17 4.13 o 4 8 10 154.96 164.13 6.67 o 5 8 10 314.69 331.36 10.74 o 6 8 10 164.46 165.49 6.18 o 7 8 10 216.29 219.28 10.96 o 8 8 10 158.47 162.21 7.64 o 0 9 10 50.92 52.79 3.94 o 1 9 10 58.53 57.91 2.83 o 2 9 10 137.58 133.74 4.22 o 3 9 10 61.13 65.26 3.69 o 4 9 10 201.27 203.61 8.36 o 5 9 10 148.72 133.20 26.34 o 6 9 10 81.89 84.69 3.50 o 7 9 10 71.04 72.25 3.83 o 8 9 10 102.38 96.07 4.11 o 0 10 10 50.45 50.53 2.53 o 1 10 10 5.08 6.48 1.75 o 2 10 10 61.58 57.82 15.06 o 3 10 10 77.20 78.53 5.40 o 4 10 10 43.78 46.09 4.63 o 5 10 10 0.95 1.60 2.68 o 6 10 10 262.87 272.79 14.41 o 7 10 10 118.50 119.11 6.50 o 2 11 10 36.55 40.60 4.16 o 3 11 10 12.36 14.85 3.58 o 4 11 10 11.72 14.76 3.73 o 5 11 10 45.44 48.76 5.17 o 6 11 10 113.90 116.11 11.17 o 7 11 10 74.73 75.95 5.82 o 4 12 10 79.03 86.84 6.50 o 1 0 11 214.58 211.47 6.66 o 2 0 11 319.34 304.21 9.46 o 3 0 11 45.59 39.29 2.74 o 4 0 11 48.92 47.10 2.74 o 0 1 11 130.52 132.56 6.19 o 1 1 11 180.52 176.33 5.78 o 2 1 11 245.15 244.73 7.88 o 3 1 11 136.97 140.55 4.30 o 4 1 11 153.19 151.29 7.21 o 5 1 11 241.94 234.37 7.90 o 6 1 11 369.91 353.34 10.65 o -1 2 11 181.13 188.85 9.81 o 0 2 11 107.71 110.52 5.21 o 1 2 11 132.11 127.15 5.57 o 2 2 11 89.19 95.37 4.92 o 3 2 11 292.30 292.13 9.32 o 4 2 11 394.96 387.14 11.48 o 5 2 11 221.03 209.93 7.19 o 6 2 11 348.76 343.07 10.13 o -1 3 11 104.43 99.23 7.10 o 0 3 11 104.79 99.75 4.85 o 1 3 11 244.99 235.59 8.01 o 2 3 11 210.34 203.32 7.18 o 3 3 11 238.31 230.65 7.67 o 4 3 11 152.37 156.37 8.64 o 5 3 11 228.80 216.65 7.24 o 6 3 11 170.55 168.64 5.99 o 7 3 11 141.33 143.39 7.26 o -1 4 11 65.62 62.86 5.74 o 0 4 11 175.16 159.70 6.09 o 1 4 11 343.13 332.13 10.29 o 2 4 11 220.19 206.41 7.18 o 3 4 11 376.28 357.39 10.68 o 4 4 11 297.44 277.50 8.92 o 5 4 11 522.89 515.48 14.35 o 6 4 11 156.38 149.39 5.57 o 7 4 11 118.92 116.94 5.22 o -1 5 11 66.04 64.59 3.11 o 0 5 11 269.02 261.06 11.31 o 1 5 11 227.56 222.69 7.67 o 2 5 11 158.76 161.14 9.05 o 3 5 11 346.13 326.00 10.06 o 4 5 11 668.52 648.13 17.80 o 5 5 11 657.45 663.84 18.11 o 6 5 11 420.32 429.13 17.13 o 7 5 11 237.90 224.45 8.76 o 8 5 11 77.13 77.09 2.79 o -1 6 11 85.45 85.69 3.48 o 0 6 11 170.88 173.74 5.47 o 1 6 11 69.54 70.79 2.95 o 2 6 11 334.94 340.90 9.77 o 3 6 11 225.48 228.36 5.77 o 4 6 11 303.79 329.39 9.80 o 5 6 11 255.64 256.27 6.09 o 6 6 11 147.38 150.23 4.59 o 7 6 11 125.97 125.47 5.54 o 8 6 11 64.82 69.08 3.44 o 0 7 11 67.39 68.80 3.40 o 1 7 11 38.06 36.42 2.44 o 2 7 11 262.50 261.52 7.24 o 3 7 11 290.23 308.14 8.51 o 4 7 11 101.61 101.33 4.36 o 5 7 11 28.11 30.15 2.40 o 6 7 11 1.80 1.46 1.37 o 7 7 11 71.38 77.95 3.08 o 8 7 11 142.45 140.25 8.36 o 0 8 11 103.71 98.42 3.97 o 1 8 11 109.61 115.48 4.49 o 2 8 11 94.20 98.34 3.77 o 3 8 11 165.40 171.56 5.03 o 4 8 11 124.96 119.96 4.08 o 5 8 11 1.90 3.18 1.67 o 6 8 11 69.03 68.89 3.74 o 7 8 11 115.04 118.46 5.84 o 8 8 11 43.71 46.76 3.14 o 1 9 11 228.10 230.73 6.03 o 2 9 11 243.36 255.03 10.87 o 3 9 11 53.23 54.33 3.11 o 4 9 11 109.51 117.68 4.23 o 5 9 11 36.43 35.38 2.79 o 6 9 11 206.52 206.45 7.38 o 7 9 11 50.81 51.13 2.84 o 2 10 11 267.63 264.37 7.03 o 3 10 11 80.22 84.58 3.86 o 4 10 11 58.40 58.93 3.44 o 5 10 11 219.40 222.95 7.23 o 6 10 11 134.17 136.92 5.54 o 7 10 11 37.70 38.08 2.89 o 3 11 11 86.21 81.57 4.66 o 4 11 11 41.13 21.09 20.27 o 5 11 11 177.19 186.08 13.10 o 2 2 12 164.41 158.47 6.88 o 3 2 12 119.02 106.19 8.39 o 4 2 12 14.47 11.77 4.94 o 5 2 12 214.78 200.85 7.47 o 1 3 12 182.23 178.60 7.20 o 2 3 12 90.42 81.61 4.90 o 3 3 12 207.85 206.63 10.73 o 4 3 12 124.48 120.47 5.70 o 5 3 12 314.39 313.87 13.12 o 6 3 12 212.66 213.69 7.59 o 1 4 12 104.60 102.38 5.20 o 2 4 12 24.05 18.36 5.25 o 3 4 12 63.68 64.53 4.35 o 4 4 12 305.98 310.31 10.12 o 5 4 12 207.26 205.26 7.47 o 6 4 12 73.58 70.77 6.64 o 1 5 12 4.91 4.31 2.25 o 2 5 12 151.70 148.79 9.14 o 3 5 12 155.32 154.01 6.45 o 4 5 12 274.51 280.02 9.45 o 5 5 12 148.38 141.67 6.15 o 6 5 12 125.05 125.62 4.08 o 7 5 12 114.65 109.31 5.44 o 1 6 12 49.44 49.75 2.73 o 2 6 12 236.26 230.21 7.33 o 3 6 12 300.65 303.40 7.36 o 4 6 12 316.54 313.78 9.58 o 5 6 12 257.11 258.01 9.98 o 6 6 12 140.18 140.96 6.32 o 7 6 12 87.34 90.26 3.95 o 1 7 12 230.16 232.80 6.86 o 2 7 12 232.13 228.85 7.19 o 3 7 12 239.43 244.85 6.52 o 4 7 12 236.03 226.15 8.78 o 5 7 12 158.66 158.68 6.29 o 6 7 12 247.94 245.39 9.40 o 7 7 12 288.10 291.08 11.22 o 1 8 12 130.37 133.41 4.37 o 2 8 12 263.17 268.64 11.93 o 3 8 12 125.67 124.83 4.54 o 4 8 12 74.76 77.17 4.29 o 5 8 12 83.44 86.29 3.79 o 6 8 12 408.60 420.51 18.90 o 7 8 12 170.91 165.02 6.28 o 2 9 12 26.07 26.93 2.69 o 3 9 12 48.52 47.97 3.73 o 4 9 12 88.13 96.46 4.80 o 5 9 12 142.20 148.31 5.41 o 6 9 12 68.74 71.39 3.79 o 4 10 12 103.21 104.79 4.56 o 5 10 12 83.85 87.68 5.41 o 4 5 13 154.03 144.44 6.62 o 3 6 13 56.82 60.65 3.39 o 4 6 13 96.98 98.11 4.10 o 5 6 13 217.78 232.05 6.31 o 4 7 13 120.79 129.87 4.98 o 5 7 13 104.74 107.07 4.30 o