#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:59:55 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181210 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/89/2228936.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_2228936_Fobs loop_ _publ_author_name 'Mao, Pu' 'Liu, Xiujun' 'Yang, Liangru' 'Yuan, Jinwei' 'Song, Maoping' _publ_section_title ; Dibromidobis[1-(2,4,6-trimethylphenyl)-1,4,5,6-tetrahydropyrimidine-\kN^3^]palladium(II) ; _journal_coeditor_code SU2226 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m62 _journal_volume 67 _journal_year 2011 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 94.595 _cell_angle_gamma 90.000 _cell_length_a 7.1348 _cell_length_b 21.3081 _cell_length_c 8.9704 _exptl_crystal_F_000 672.00 _reflns_d_resolution_high 0.8409 _cod_data_source_file su2226Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' a in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 197.12 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 1 0 0 38857.40 36145.79 720.06 o 2 0 0 8039.98 7873.26 72.53 o 3 0 0 3103.39 3091.18 86.53 o 4 0 0 14273.35 14850.15 431.95 o 5 0 0 3180.27 3346.24 107.82 o 6 0 0 8.76 0.00 35.12 o 7 0 0 21.51 110.83 35.66 o 8 0 0 320.32 473.70 70.60 o 1 1 0 78.53 89.52 7.96 o 2 1 0 1086.31 1126.90 11.68 o 3 1 0 106.87 76.26 9.34 o 4 1 0 3.91 0.00 30.04 o 5 1 0 115.54 134.20 31.68 o 6 1 0 18.73 28.23 24.37 o 7 1 0 4.85 36.38 17.32 o 8 1 0 13.23 8.28 32.80 o 1 2 0 3636.72 4381.30 27.28 o 2 2 0 669.74 552.33 13.57 o 3 2 0 423.73 446.42 18.51 o 4 2 0 5360.19 5343.07 98.13 o 5 2 0 2012.62 2000.20 62.77 o 6 2 0 87.15 81.95 29.37 o 7 2 0 57.89 32.23 13.58 o 8 2 0 254.83 324.99 45.50 o 1 3 0 18833.43 19283.64 156.06 o 2 3 0 891.59 876.75 11.78 o 3 3 0 1543.15 1467.24 63.66 o 4 3 0 10.03 35.56 15.34 o 5 3 0 645.57 715.14 41.58 o 6 3 0 10.40 43.70 24.09 o 7 3 0 43.61 46.58 23.32 o 8 3 0 5.58 28.62 17.06 o 1 4 0 6831.34 7533.97 57.61 o 2 4 0 6.09 9.84 4.77 o 3 4 0 2112.76 2147.00 55.31 o 4 4 0 6735.78 6917.21 155.90 o 5 4 0 1793.15 1792.91 49.40 o 6 4 0 273.75 259.89 43.50 o 7 4 0 204.87 123.32 64.12 o 8 4 0 131.86 102.81 38.54 o 1 5 0 26937.13 27377.34 251.41 o 2 5 0 837.83 859.14 14.14 o 3 5 0 3140.62 2769.73 52.08 o 4 5 0 923.40 935.90 53.10 o 5 5 0 736.12 717.85 32.99 o 6 5 0 730.58 689.90 40.51 o 7 5 0 13.94 15.62 23.85 o 8 5 0 35.33 24.92 27.22 o 0 6 0 3945.05 3960.13 97.40 o 1 6 0 3262.92 3136.07 32.93 o 2 6 0 5195.31 5291.52 60.58 o 3 6 0 1913.89 1892.73 32.05 o 4 6 0 865.58 848.74 35.24 o 5 6 0 1312.81 1281.09 60.92 o 6 6 0 566.07 569.75 36.95 o 7 6 0 222.14 242.59 42.66 o 8 6 0 153.17 136.76 35.85 o 1 7 0 8826.23 9166.64 52.79 o 2 7 0 11.52 5.15 4.47 o 3 7 0 5635.17 5638.04 98.55 o 4 7 0 496.66 430.09 48.56 o 5 7 0 327.17 315.40 32.35 o 6 7 0 8.31 9.37 10.75 o 7 7 0 133.20 109.84 35.78 o 8 7 0 69.02 99.13 43.83 o 0 8 0 1962.42 2075.40 53.07 o 1 8 0 2596.98 2634.22 26.53 o 2 8 0 4970.17 4720.08 59.99 o 3 8 0 4587.60 4874.70 88.86 o 4 8 0 1103.20 1108.21 31.90 o 5 8 0 248.31 298.10 28.27 o 6 8 0 345.11 375.35 32.77 o 7 8 0 282.03 230.33 38.57 o 8 8 0 80.36 48.14 25.21 o 1 9 0 12316.74 12971.98 117.36 o 2 9 0 2606.20 2748.80 40.75 o 3 9 0 1105.59 1038.45 30.20 o 4 9 0 42.64 54.45 14.05 o 5 9 0 1022.38 1070.85 41.40 o 6 9 0 220.87 226.20 29.96 o 7 9 0 14.79 36.66 15.48 o 0 10 0 443.27 350.88 43.67 o 1 10 0 3789.58 3672.79 58.12 o 2 10 0 10574.63 11126.74 143.09 o 3 10 0 3588.81 3715.14 62.53 o 4 10 0 728.30 764.73 30.78 o 5 10 0 408.83 413.35 36.99 o 6 10 0 744.84 736.95 51.49 o 7 10 0 417.05 425.03 42.58 o 1 11 0 212.98 180.40 9.32 o 2 11 0 187.09 170.17 14.18 o 3 11 0 258.56 317.15 20.31 o 4 11 0 17.65 39.34 13.41 o 5 11 0 39.63 37.94 11.95 o 6 11 0 18.34 31.18 11.48 o 7 11 0 0.15 20.59 10.94 o 0 12 0 1809.79 1783.35 49.94 o 1 12 0 1138.85 1105.27 14.78 o 2 12 0 12029.10 13390.63 133.92 o 3 12 0 2822.49 3049.46 91.08 o 4 12 0 4.53 12.46 10.80 o 5 12 0 452.24 430.55 60.79 o 6 12 0 1271.51 1527.37 138.45 o 7 12 0 388.97 349.24 53.60 o 1 13 0 88.41 81.73 6.33 o 2 13 0 60.91 50.31 6.98 o 3 13 0 2.15 12.21 7.96 o 4 13 0 138.72 140.47 17.84 o 5 13 0 201.86 193.21 22.12 o 6 13 0 58.64 44.10 18.95 o 7 13 0 14.17 27.69 11.35 o 0 14 0 824.56 850.53 65.06 o 1 14 0 427.57 480.77 75.92 o 2 14 0 5889.82 6182.98 111.23 o 3 14 0 1705.28 1762.25 32.20 o 4 14 0 71.12 89.55 12.78 o 5 14 0 3.83 8.35 12.77 o 6 14 0 411.49 415.62 34.59 o 7 14 0 251.01 233.15 42.31 o 1 15 0 1287.36 1365.01 51.70 o 2 15 0 2.12 10.06 3.12 o 3 15 0 302.09 238.91 32.36 o 4 15 0 11.01 21.29 10.64 o 5 15 0 27.07 68.35 22.02 o 6 15 0 0.49 14.77 7.69 o 0 16 0 535.73 515.08 34.33 o 1 16 0 2257.75 2333.15 66.59 o 2 16 0 3094.79 3172.15 67.07 o 3 16 0 890.84 976.34 29.26 o 4 16 0 148.65 147.61 26.74 o 5 16 0 194.66 178.41 30.13 o 6 16 0 404.13 441.76 62.55 o 1 17 0 672.65 671.35 76.94 o 2 17 0 71.54 50.62 9.41 o 3 17 0 450.36 399.43 39.91 o 4 17 0 109.26 94.21 13.55 o 5 17 0 35.55 29.00 9.82 o 6 17 0 12.59 2.69 19.66 o 0 18 0 403.93 437.86 99.51 o 1 18 0 266.69 318.26 70.58 o 2 18 0 296.18 371.57 76.41 o 3 18 0 322.92 312.29 47.26 o 4 18 0 215.37 200.99 19.58 o 5 18 0 180.64 132.71 26.67 o 1 19 0 812.65 775.47 84.98 o 2 19 0 44.20 37.43 13.64 o 3 19 0 371.25 372.46 63.48 o 4 19 0 88.70 39.04 18.52 o 5 19 0 34.49 22.23 9.34 o 0 20 0 1588.01 1656.37 60.12 o 1 20 0 1170.60 1213.77 47.38 o 2 20 0 756.90 695.78 115.60 o 3 20 0 419.19 387.70 54.09 o 4 20 0 241.66 232.82 34.86 o 5 20 0 230.12 214.53 40.28 o 1 21 0 196.24 228.10 30.19 o 2 21 0 0.61 7.49 17.13 o 3 21 0 147.29 187.63 34.73 o 4 21 0 38.93 29.57 24.88 o 0 22 0 853.35 879.03 109.99 o 1 22 0 465.43 446.60 89.15 o 2 22 0 77.26 65.85 24.35 o 3 22 0 81.47 59.84 32.05 o 4 22 0 176.52 132.65 40.43 o 1 23 0 12.44 39.07 21.86 o 2 23 0 23.95 26.64 11.31 o 3 23 0 113.60 77.18 21.38 o 0 24 0 538.82 731.75 96.50 o 1 24 0 223.69 162.32 44.04 o 2 24 0 21.33 44.09 15.95 o 1 25 0 7.60 30.03 14.04 o -8 1 1 20.22 45.62 31.22 o -7 1 1 39.98 34.51 24.38 o -6 1 1 2196.12 2127.05 88.58 o -5 1 1 4190.50 4373.90 157.07 o -4 1 1 24.97 18.43 7.83 o -3 1 1 573.41 569.95 17.00 o -2 1 1 7775.50 7740.23 69.58 o -1 1 1 15167.36 14923.32 54.17 o 0 1 1 9791.26 10231.84 90.04 o 1 1 1 2114.60 2221.37 37.36 o 2 1 1 3011.92 2769.95 24.73 o 3 1 1 14640.87 14887.27 401.29 o 4 1 1 8961.48 9787.67 214.96 o 5 1 1 258.89 211.84 31.79 o 6 1 1 90.10 80.68 27.78 o 7 1 1 263.33 265.44 47.94 o 8 1 1 547.57 511.16 113.97 o -8 2 1 0.20 10.64 56.29 o -7 2 1 221.77 254.65 42.10 o -6 2 1 144.43 127.72 34.54 o -5 2 1 291.40 224.36 33.96 o -4 2 1 1539.53 1641.41 23.68 o -3 2 1 85.11 78.93 9.03 o -2 2 1 7571.25 7696.58 46.66 o -1 2 1 1288.01 1275.25 29.36 o 0 2 1 534.79 542.88 10.66 o 1 2 1 406.05 320.45 7.87 o 2 2 1 537.11 472.57 12.95 o 3 2 1 2060.79 2133.45 274.50 o 4 2 1 85.43 96.02 36.83 o 5 2 1 509.80 518.67 34.49 o 6 2 1 7.64 5.64 22.11 o 7 2 1 37.44 19.71 30.99 o 8 2 1 1.57 6.49 31.13 o -8 3 1 9.67 34.25 22.25 o -7 3 1 109.40 124.21 33.76 o -6 3 1 1859.67 1988.45 170.08 o -5 3 1 4156.04 4419.19 85.49 o -4 3 1 1943.52 2098.90 45.77 o -3 3 1 76.89 82.86 9.93 o -2 3 1 4939.89 4771.80 43.00 o -1 3 1 32538.06 33601.39 388.71 o 0 3 1 18444.71 18562.74 107.79 o 1 3 1 2616.85 2609.91 17.51 o 2 3 1 23.53 13.44 7.43 o 3 3 1 4543.02 4186.04 77.15 o 4 3 1 6079.32 6067.68 115.51 o 5 3 1 240.41 163.80 107.58 o 6 3 1 33.38 41.31 18.22 o 7 3 1 597.40 606.80 95.78 o 8 3 1 408.55 434.21 82.37 o -8 4 1 75.40 82.71 29.43 o -7 4 1 7.06 33.92 23.94 o -6 4 1 242.75 222.51 28.54 o -5 4 1 421.05 423.21 34.37 o -4 4 1 1778.94 1724.76 37.98 o -3 4 1 752.12 701.20 20.35 o -2 4 1 4979.03 5191.09 33.87 o -1 4 1 1230.18 1267.68 24.26 o 0 4 1 1211.05 1145.25 10.03 o 1 4 1 2209.74 2229.73 18.82 o 2 4 1 1336.30 1224.62 15.35 o 3 4 1 898.02 777.82 25.87 o 4 4 1 1130.11 1118.25 36.57 o 5 4 1 2064.87 1996.33 69.33 o 6 4 1 1.40 0.00 28.79 o 7 4 1 422.82 390.89 64.11 o 8 4 1 2.68 23.72 16.26 o -8 5 1 189.46 149.22 35.32 o -7 5 1 125.90 109.75 31.77 o -6 5 1 389.64 437.62 45.90 o -5 5 1 1684.79 1791.45 67.36 o -4 5 1 2045.64 2052.98 35.69 o -3 5 1 1029.44 1013.73 37.51 o -2 5 1 2431.61 2465.31 35.95 o -1 5 1 11823.13 11833.15 59.54 o 0 5 1 13056.80 13592.27 58.26 o 1 5 1 1020.02 1019.77 15.26 o 2 5 1 143.63 178.04 18.43 o 3 5 1 3337.75 3338.72 82.80 o 4 5 1 3573.93 3532.21 69.41 o 5 5 1 330.15 304.26 29.83 o 6 5 1 8.90 27.70 20.44 o 7 5 1 79.91 141.17 37.50 o 8 5 1 215.88 312.24 66.06 o -8 6 1 2.77 0.81 55.24 o -7 6 1 382.58 366.49 42.14 o -6 6 1 633.62 771.86 45.87 o -5 6 1 504.20 407.81 46.46 o -4 6 1 2015.18 1939.54 55.45 o -3 6 1 728.03 787.37 32.36 o -2 6 1 5558.12 5632.42 52.95 o -1 6 1 41.13 54.29 4.79 o 0 6 1 10916.25 10760.41 54.05 o 1 6 1 5408.37 5217.53 41.11 o 2 6 1 3262.15 3216.05 35.25 o 3 6 1 1399.34 1361.19 28.90 o 4 6 1 1335.91 1216.46 110.76 o 5 6 1 711.96 746.43 65.54 o 6 6 1 278.83 296.10 56.34 o 7 6 1 324.45 366.33 65.41 o 8 6 1 5.45 21.10 23.68 o -8 7 1 127.18 114.64 32.29 o -7 7 1 464.55 546.06 46.53 o -6 7 1 741.04 871.41 57.45 o -5 7 1 645.03 675.55 56.58 o -4 7 1 1723.50 1791.31 43.39 o -3 7 1 7209.20 7607.67 135.62 o -2 7 1 3969.72 3970.88 42.11 o -1 7 1 240.65 225.88 7.36 o 0 7 1 3034.26 3301.51 23.57 o 1 7 1 3781.26 3916.51 42.02 o 2 7 1 5467.57 5791.90 88.53 o 3 7 1 2489.95 2742.75 60.29 o 4 7 1 728.47 748.44 44.31 o 5 7 1 1382.40 1330.24 60.18 o 6 7 1 1122.40 1039.46 55.00 o 7 7 1 243.05 129.40 93.64 o 8 7 1 39.89 45.84 57.68 o -8 8 1 19.29 8.36 24.29 o -7 8 1 89.40 84.49 24.55 o -6 8 1 171.97 249.16 29.74 o -5 8 1 260.16 248.99 26.90 o -4 8 1 2176.24 2262.27 53.19 o -3 8 1 16.26 14.05 6.73 o -2 8 1 4384.68 4540.08 88.13 o -1 8 1 9.72 11.39 3.48 o 0 8 1 1611.09 1488.32 16.62 o 1 8 1 925.57 876.68 23.81 o 2 8 1 115.07 58.92 8.99 o 3 8 1 1134.21 1135.35 45.10 o 4 8 1 797.19 842.42 43.18 o 5 8 1 1590.77 1637.55 55.66 o 6 8 1 0.63 22.22 18.02 o 7 8 1 143.17 232.07 42.29 o -7 9 1 327.85 381.04 49.51 o -6 9 1 135.49 162.34 26.75 o -5 9 1 32.86 34.24 9.89 o -4 9 1 1918.89 2007.01 57.53 o -3 9 1 6113.19 6409.89 98.61 o -2 9 1 4098.80 4039.37 53.91 o -1 9 1 647.94 632.66 13.82 o 0 9 1 521.56 529.67 14.61 o 1 9 1 11369.38 12141.82 145.36 o 2 9 1 7182.00 7062.07 94.38 o 3 9 1 240.08 300.56 35.97 o 4 9 1 262.49 277.02 33.93 o 5 9 1 1936.31 2062.47 56.08 o 6 9 1 1636.70 1703.00 49.87 o 7 9 1 171.84 171.67 39.38 o -7 10 1 44.60 54.75 11.90 o -6 10 1 31.07 63.25 18.12 o -5 10 1 152.72 181.50 26.25 o -4 10 1 261.77 329.07 28.31 o -3 10 1 60.01 41.45 9.37 o -2 10 1 333.50 311.64 22.49 o -1 10 1 2.50 2.56 5.76 o 0 10 1 1112.13 1055.17 30.06 o 1 10 1 175.42 155.01 11.13 o 2 10 1 1608.02 1582.32 26.93 o 3 10 1 479.55 576.00 26.71 o 4 10 1 520.45 516.99 30.40 o 5 10 1 732.74 943.86 60.78 o 6 10 1 1.57 20.21 14.80 o 7 10 1 39.72 58.77 20.08 o -7 11 1 401.74 452.26 39.65 o -6 11 1 6.45 33.70 12.36 o -5 11 1 97.40 77.87 27.32 o -4 11 1 2578.04 2854.48 74.73 o -3 11 1 9665.59 10590.96 191.88 o -2 11 1 2319.48 2362.83 28.03 o -1 11 1 20.71 16.48 4.67 o 0 11 1 906.37 815.07 33.84 o 1 11 1 5671.18 5682.32 126.21 o 2 11 1 4535.38 4756.23 56.16 o 3 11 1 103.12 145.01 18.01 o 4 11 1 4.14 14.35 9.92 o 5 11 1 848.43 874.62 63.37 o 6 11 1 1238.46 1358.18 58.24 o 7 11 1 185.75 103.07 22.80 o -7 12 1 39.39 65.03 19.45 o -6 12 1 153.76 184.81 24.11 o -5 12 1 76.41 75.10 17.60 o -4 12 1 127.50 79.64 20.06 o -3 12 1 166.84 165.48 18.43 o -2 12 1 30.61 36.02 5.38 o -1 12 1 99.48 113.90 8.93 o 0 12 1 1.25 6.75 5.96 o 1 12 1 103.47 97.59 7.49 o 2 12 1 0.71 3.34 3.24 o 3 12 1 30.55 45.50 12.49 o 4 12 1 168.89 149.90 20.11 o 5 12 1 12.74 16.13 9.08 o 6 12 1 48.18 15.61 14.16 o 7 12 1 4.59 21.87 12.02 o -7 13 1 297.50 290.13 53.28 o -6 13 1 76.65 91.85 19.42 o -5 13 1 289.65 265.69 39.74 o -4 13 1 2070.56 2249.28 52.03 o -3 13 1 4416.64 4723.97 51.09 o -2 13 1 1390.16 1462.50 21.17 o -1 13 1 97.42 84.68 16.20 o 0 13 1 1501.83 1620.89 40.00 o 1 13 1 4360.21 4485.42 49.51 o 2 13 1 3421.07 3776.78 72.12 o 3 13 1 141.69 173.70 24.40 o 4 13 1 15.49 17.53 10.38 o 5 13 1 1195.62 1287.40 52.83 o 6 13 1 1016.66 1180.34 49.51 o 7 13 1 116.47 124.51 32.77 o -7 14 1 0.86 0.00 16.81 o -6 14 1 37.80 37.13 13.76 o -5 14 1 154.02 147.07 33.39 o -4 14 1 480.49 401.40 28.93 o -3 14 1 30.96 24.67 7.11 o -2 14 1 138.54 152.03 14.92 o -1 14 1 0.66 2.01 7.43 o 0 14 1 4.28 8.66 8.27 o 1 14 1 61.06 72.34 7.67 o 2 14 1 147.96 159.30 16.32 o 3 14 1 29.04 26.27 10.96 o 4 14 1 24.93 35.99 9.49 o 5 14 1 0.60 9.66 23.19 o 6 14 1 5.74 0.00 18.60 o -6 15 1 80.44 48.66 8.36 o -5 15 1 49.39 61.34 15.06 o -4 15 1 1085.74 1200.87 28.49 o -3 15 1 1896.75 1997.71 49.76 o -2 15 1 242.84 238.48 23.66 o -1 15 1 5.15 9.96 9.26 o 0 15 1 1046.42 1082.26 46.95 o 1 15 1 4871.39 5124.42 93.53 o 2 15 1 2346.33 2330.18 29.00 o 3 15 1 137.70 165.68 18.06 o 4 15 1 65.85 35.78 14.44 o 5 15 1 437.62 446.38 60.08 o 6 15 1 460.55 443.57 70.01 o -6 16 1 23.43 23.96 7.77 o -5 16 1 96.63 87.35 19.41 o -4 16 1 296.24 298.32 30.68 o -3 16 1 48.03 54.70 9.81 o -2 16 1 1220.19 1257.96 35.89 o -1 16 1 477.06 604.86 39.85 o 0 16 1 372.84 338.58 75.72 o 1 16 1 522.74 479.99 18.58 o 2 16 1 234.76 217.79 14.08 o 3 16 1 375.56 382.22 37.92 o 4 16 1 65.73 38.80 13.18 o 5 16 1 105.62 83.62 21.34 o 6 16 1 25.44 42.85 13.48 o -6 17 1 194.54 191.15 55.53 o -5 17 1 201.54 187.65 21.80 o -4 17 1 281.58 297.51 26.17 o -3 17 1 944.11 1054.45 23.98 o -2 17 1 2119.97 2020.85 69.30 o -1 17 1 579.41 691.48 101.58 o 0 17 1 14.70 20.08 20.45 o 1 17 1 1235.99 1300.11 50.00 o 2 17 1 1934.25 2047.24 21.95 o 3 17 1 198.72 168.34 21.54 o 4 17 1 30.11 28.72 8.16 o 5 17 1 190.62 202.67 30.64 o 6 17 1 223.59 226.91 37.47 o -5 18 1 69.22 62.50 17.87 o -4 18 1 237.66 214.67 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