#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:23:50 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181037 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/17/2211734.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_2211734_Fobs loop_ _publ_author_name 'Chang, Chiung-Fang' 'Lee, Hon Man' _publ_section_title ; Dichlorobis(1-methyl-1,4,5,6-tetrahydropyrimidine)palladium(II) ; _journal_coeditor_code BI2115 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m167 _journal_page_last m168 _journal_volume 63 _journal_year 2007 _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 104.008 _cell_angle_gamma 90.000 _cell_length_a 8.0324 _cell_length_b 8.3664 _cell_length_c 10.8658 _exptl_crystal_F_000 376.00 _reflns_d_resolution_high 0.7606 _cod_data_source_file bi2115Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' jzf085 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 148.79 _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 22138.75 22985.61 371.02 o 4 0 0 3277.93 3311.62 70.63 o 6 0 0 5276.64 5227.03 110.62 o 8 0 0 1396.33 1383.16 49.24 o 10 0 0 301.87 324.51 26.81 o 1 1 0 10982.18 10885.43 210.37 o 2 1 0 6996.50 7623.27 105.76 o 3 1 0 1885.53 1909.15 46.92 o 4 1 0 14.81 9.18 2.68 o 5 1 0 2352.96 2323.60 37.19 o 6 1 0 15.25 17.97 4.31 o 7 1 0 1103.60 1076.27 20.23 o 8 1 0 363.01 347.66 13.14 o 9 1 0 427.26 419.87 18.38 o 10 1 0 22.66 16.57 13.11 o 0 2 0 1665.67 1591.10 17.70 o 1 2 0 1395.05 1443.51 18.86 o 2 2 0 6019.13 6144.83 70.41 o 3 2 0 14.76 14.15 2.49 o 4 2 0 6325.60 6471.75 93.17 o 5 2 0 141.97 147.64 7.41 o 6 2 0 550.68 538.83 10.63 o 7 2 0 57.92 57.49 5.10 o 8 2 0 325.42 317.34 11.09 o 9 2 0 10.06 6.95 8.71 o 10 2 0 750.00 773.98 28.30 o 1 3 0 3466.76 3484.16 31.92 o 2 3 0 1179.79 1132.28 20.93 o 3 3 0 6537.90 6554.19 117.50 o 4 3 0 9.60 9.21 3.47 o 5 3 0 1716.75 1692.78 27.54 o 6 3 0 369.50 367.86 10.07 o 7 3 0 263.47 251.19 8.26 o 8 3 0 32.72 32.45 7.31 o 9 3 0 663.52 609.01 19.91 o 0 4 0 12515.70 12074.00 143.16 o 1 4 0 183.53 164.99 2.93 o 2 4 0 5628.05 5423.81 90.15 o 3 4 0 20.03 15.20 4.25 o 4 4 0 1106.32 1078.39 21.95 o 5 4 0 739.97 750.60 20.07 o 6 4 0 1600.79 1623.48 39.60 o 7 4 0 57.62 64.89 8.80 o 8 4 0 1326.37 1289.11 25.13 o 9 4 0 11.95 5.66 8.96 o 1 5 0 2594.01 2363.03 25.65 o 2 5 0 274.31 265.27 9.15 o 3 5 0 113.18 95.47 6.53 o 4 5 0 32.14 31.41 8.53 o 5 5 0 362.10 346.71 16.92 o 6 5 0 58.82 58.56 8.04 o 7 5 0 1336.82 1366.06 34.99 o 8 5 0 0.22 1.75 9.11 o 9 5 0 272.77 266.06 13.53 o 0 6 0 1465.99 1422.21 20.99 o 1 6 0 435.10 435.12 7.36 o 2 6 0 2400.34 2333.97 30.56 o 3 6 0 60.21 63.52 4.81 o 4 6 0 1692.20 1675.18 44.74 o 5 6 0 462.67 474.25 15.01 o 6 6 0 635.31 628.98 18.73 o 7 6 0 0.04 1.15 9.10 o 8 6 0 392.51 397.46 21.35 o 1 7 0 270.80 276.65 13.58 o 2 7 0 26.05 32.37 4.72 o 3 7 0 2620.33 2654.38 35.10 o 4 7 0 34.51 36.87 8.55 o 5 7 0 505.22 500.03 23.08 o 6 7 0 3.60 6.26 8.74 o 7 7 0 63.57 70.72 11.73 o 0 8 0 1344.33 1302.22 46.33 o 1 8 0 463.63 454.73 24.93 o 2 8 0 1821.67 1824.20 28.10 o 3 8 0 136.62 133.45 8.71 o 4 8 0 1063.18 1082.06 27.35 o 5 8 0 82.97 91.34 18.69 o 6 8 0 294.38 294.48 17.78 o 7 8 0 42.10 19.31 14.52 o 1 9 0 2164.07 2083.43 48.30 o 2 9 0 142.65 139.07 9.60 o 3 9 0 296.50 306.54 12.32 o 4 9 0 23.16 21.90 15.81 o 5 9 0 371.91 369.86 20.26 o 0 10 0 1811.81 1843.02 65.61 o 1 10 0 44.67 45.72 12.30 o 2 10 0 542.83 570.95 32.56 o 3 10 0 46.59 38.26 16.69 o 4 10 0 303.19 302.61 19.06 o -9 0 1 255.18 252.66 16.05 o -7 0 1 4669.45 4482.69 96.44 o -5 0 1 6363.55 6877.39 113.73 o -3 0 1 4869.23 5393.25 88.28 o -1 0 1 12326.99 13856.24 436.96 o 1 0 1 4639.77 5091.86 97.86 o 3 0 1 516.37 486.47 12.73 o 5 0 1 721.47 700.56 26.37 o 7 0 1 2621.29 2456.60 75.91 o 9 0 1 456.77 437.81 27.40 o -10 1 1 318.28 305.29 18.04 o -9 1 1 91.26 85.44 10.38 o -8 1 1 1317.80 1271.79 24.29 o -7 1 1 70.45 74.04 5.59 o -6 1 1 3385.50 3425.54 46.39 o -5 1 1 1718.88 1800.54 25.51 o -4 1 1 5221.40 5605.52 81.80 o -3 1 1 1487.67 1684.23 25.79 o -2 1 1 15103.63 15883.44 268.16 o -1 1 1 739.25 707.98 11.07 o 0 1 1 9123.63 8823.73 99.07 o 1 1 1 4758.35 4908.10 65.85 o 2 1 1 4954.88 4850.56 80.17 o 3 1 1 2166.35 2171.90 34.98 o 4 1 1 2025.09 2018.42 27.42 o 5 1 1 125.85 123.35 4.48 o 6 1 1 1498.60 1448.76 30.38 o 7 1 1 17.80 13.28 4.67 o 8 1 1 1157.45 1185.52 31.78 o 9 1 1 344.49 287.73 15.84 o 10 1 1 284.17 266.15 29.84 o -10 2 1 0.02 -1.89 11.27 o -9 2 1 809.40 809.31 19.10 o -8 2 1 171.54 157.19 6.98 o -7 2 1 204.22 201.68 6.86 o -6 2 1 4.28 9.35 3.36 o -5 2 1 751.36 784.29 12.88 o -4 2 1 21.52 23.28 4.39 o -3 2 1 9286.71 9943.50 128.12 o -2 2 1 462.24 454.06 8.79 o -1 2 1 4687.72 4585.72 54.36 o 0 2 1 0.22 -0.87 0.87 o 1 2 1 1139.08 1080.18 11.46 o 2 2 1 160.27 177.45 3.99 o 3 2 1 8320.79 8341.31 154.08 o 4 2 1 27.73 23.61 2.67 o 5 2 1 2715.52 2713.61 36.82 o 6 2 1 27.25 32.51 5.68 o 7 2 1 366.36 360.01 10.92 o 8 2 1 52.05 43.07 8.30 o 9 2 1 1032.71 1002.70 30.74 o -10 3 1 871.33 847.76 25.34 o -9 3 1 0.89 0.07 8.12 o -8 3 1 1127.01 1100.56 21.93 o -7 3 1 84.59 85.24 5.83 o -6 3 1 1075.88 1073.94 19.40 o -5 3 1 431.80 463.93 10.71 o -4 3 1 6002.52 5962.47 86.67 o -3 3 1 447.80 463.95 9.33 o -2 3 1 9953.58 10000.33 145.45 o -1 3 1 728.89 770.42 8.59 o 0 3 1 1619.57 1491.57 12.62 o 1 3 1 783.24 761.86 8.60 o 2 3 1 2343.38 2263.52 36.88 o 3 3 1 43.46 45.14 4.42 o 4 3 1 3066.78 3028.22 54.65 o 5 3 1 686.72 656.36 40.68 o 6 3 1 545.92 542.15 12.87 o 7 3 1 19.80 21.63 7.22 o 8 3 1 407.86 380.60 14.64 o 9 3 1 141.31 135.96 12.00 o -9 4 1 144.53 145.73 10.96 o -8 4 1 138.70 130.16 9.08 o -7 4 1 1170.89 1089.31 21.03 o -6 4 1 14.35 12.90 5.16 o -5 4 1 2498.67 2496.48 39.12 o -4 4 1 263.59 247.71 10.92 o -3 4 1 1333.33 1298.60 21.31 o -2 4 1 1445.59 1615.44 29.15 o -1 4 1 2802.81 2644.71 28.00 o 0 4 1 1031.74 1163.48 10.78 o 1 4 1 4476.58 4240.20 44.30 o 2 4 1 522.57 466.78 10.43 o 3 4 1 950.92 905.54 23.45 o 4 4 1 353.74 330.46 10.52 o 5 4 1 1766.12 1775.42 34.04 o 6 4 1 200.44 200.17 9.87 o 7 4 1 2441.99 2447.06 40.08 o 8 4 1 153.43 145.11 12.48 o 9 4 1 653.50 614.85 19.80 o -9 5 1 12.76 20.36 9.89 o -8 5 1 304.43 306.92 15.09 o -7 5 1 3.13 -1.26 7.67 o -6 5 1 2457.73 2336.85 43.88 o -5 5 1 96.07 95.44 7.73 o -4 5 1 1174.85 1182.04 24.22 o -3 5 1 4.38 12.62 4.85 o -2 5 1 724.99 708.59 9.68 o -1 5 1 1.06 0.30 2.52 o 0 5 1 7127.30 6812.20 55.50 o 1 5 1 39.39 45.77 3.37 o 2 5 1 1964.08 1884.73 25.68 o 3 5 1 52.18 57.42 5.61 o 4 5 1 338.63 339.07 11.25 o 5 5 1 0.04 0.49 7.51 o 6 5 1 2735.37 2697.39 50.25 o 7 5 1 17.54 15.92 8.80 o 8 5 1 1336.97 1353.29 47.41 o -8 6 1 149.91 145.49 12.58 o -7 6 1 243.37 222.09 12.69 o -6 6 1 7.51 5.73 7.98 o -5 6 1 959.71 960.95 22.23 o -4 6 1 220.46 214.52 9.50 o -3 6 1 1122.03 1134.30 18.91 o -2 6 1 630.71 610.79 10.45 o -1 6 1 1216.71 1147.98 16.41 o 0 6 1 339.77 321.12 5.92 o 1 6 1 1592.28 1577.61 22.26 o 2 6 1 259.83 250.78 6.48 o 3 6 1 789.01 810.61 21.19 o 4 6 1 160.43 148.74 8.73 o 5 6 1 959.64 962.51 33.31 o 6 6 1 250.50 249.84 12.24 o 7 6 1 606.74 584.36 19.27 o 8 6 1 79.45 90.85 14.47 o -8 7 1 330.18 314.33 16.43 o -7 7 1 0.72 1.26 10.36 o -6 7 1 166.03 165.19 11.32 o -5 7 1 12.43 10.59 7.81 o -4 7 1 2280.31 2310.86 43.48 o -3 7 1 0.60 -2.02 4.10 o -2 7 1 2626.97 2569.78 33.89 o -1 7 1 128.67 121.64 5.55 o 0 7 1 486.96 469.06 10.25 o 1 7 1 0.04 -0.27 3.45 o 2 7 1 1128.64 1103.87 18.26 o 3 7 1 0.01 -1.57 5.32 o 4 7 1 2054.27 2023.57 39.30 o 5 7 1 41.50 50.68 11.21 o 6 7 1 453.98 423.20 16.02 o 7 7 1 3.62 -4.67 10.30 o -7 8 1 273.77 285.90 19.63 o -6 8 1 43.45 21.23 12.97 o -5 8 1 735.73 770.81 26.20 o -4 8 1 238.45 226.42 11.25 o -3 8 1 1663.04 1643.86 26.01 o -2 8 1 4.81 11.37 5.23 o -1 8 1 1048.52 1022.98 21.29 o 0 8 1 75.87 70.21 6.80 o 1 8 1 660.06 653.35 13.34 o 2 8 1 542.19 509.54 15.31 o 3 8 1 1157.54 1176.65 29.58 o 4 8 1 28.98 24.05 14.08 o 5 8 1 962.26 909.38 38.03 o 6 8 1 44.77 65.58 14.25 o -6 9 1 1364.68 1454.21 57.69 o -5 9 1 34.05 47.01 13.46 o -4 9 1 757.78 726.39 36.46 o -3 9 1 6.91 1.15 7.83 o -2 9 1 786.54 803.75 19.55 o -1 9 1 35.97 31.63 7.74 o 0 9 1 1565.62 1659.08 83.44 o 1 9 1 31.91 26.28 13.27 o 2 9 1 521.84 511.91 40.03 o 3 9 1 34.03 35.46 9.71 o 4 9 1 73.41 70.57 13.64 o 5 9 1 28.26 18.87 13.19 o -4 10 1 99.04 88.09 14.72 o -3 10 1 253.54 245.82 20.74 o -2 10 1 24.17 22.17 11.72 o -1 10 1 836.90 820.91 31.04 o 0 10 1 13.76 14.38 12.08 o 1 10 1 896.58 1000.16 63.19 o 2 10 1 78.52 83.80 14.26 o 3 10 1 174.38 155.51 15.70 o 4 10 1 16.36 12.07 21.80 o -10 0 2 405.11 401.66 34.57 o -8 0 2 923.13 864.77 26.38 o -6 0 2 4114.21 4345.00 92.36 o -4 0 2 826.38 871.89 16.75 o -2 0 2 3711.47 4453.73 90.75 o 0 0 2 4273.73 4400.42 66.03 o 2 0 2 3413.52 3408.66 53.12 o 4 0 2 6.17 12.48 7.07 o 6 0 2 1145.88 1163.44 32.17 o 8 0 2 929.30 975.24 39.59 o -10 1 2 102.70 98.56 15.46 o -9 1 2 926.13 911.48 20.50 o -8 1 2 10.66 2.09 6.23 o -7 1 2 2007.65 2058.05 30.33 o -6 1 2 218.32 211.34 6.43 o -5 1 2 5307.65 5760.91 74.71 o -4 1 2 3143.24 3485.51 51.71 o -3 1 2 4530.28 4977.75 72.13 o -2 1 2 370.96 408.21 7.28 o -1 1 2 3537.53 3600.47 60.64 o 0 1 2 2789.54 2922.32 28.03 o 1 1 2 11358.85 11169.07 112.94 o 2 1 2 3067.46 3213.16 40.24 o 3 1 2 2992.48 2989.76 46.25 o 4 1 2 22.29 27.69 2.93 o 5 1 2 1991.30 1976.94 70.74 o 6 1 2 582.96 568.92 14.84 o 7 1 2 1579.74 1603.13 38.73 o 8 1 2 5.81 6.78 10.06 o 9 1 2 394.52 449.18 25.05 o -10 2 2 1027.69 966.00 32.56 o -9 2 2 0.05 -1.44 7.57 o -8 2 2 1521.34 1554.92 24.86 o -7 2 2 26.76 21.68 4.98 o -6 2 2 946.33 967.25 18.04 o -5 2 2 192.67 198.43 13.87 o -4 2 2 7536.78 8012.44 115.85 o -3 2 2 902.94 986.36 18.38 o -2 2 2 10386.58 10895.55 140.07 o -1 2 2 123.03 118.52 2.70 o 0 2 2 336.89 291.66 3.57 o 1 2 2 862.33 848.86 9.34 o 2 2 2 1198.89 1160.77 17.27 o 3 2 2 1230.06 1182.79 26.48 o 4 2 2 5849.81 6040.81 144.84 o 5 2 2 52.93 52.49 5.72 o 6 2 2 1842.25 1841.76 34.36 o 7 2 2 0.01 -0.81 6.56 o 8 2 2 291.59 296.43 24.76 o 9 2 2 13.53 20.83 12.57 o -10 3 2 40.19 29.53 11.71 o -9 3 2 980.81 947.42 24.30 o -8 3 2 121.21 122.37 7.15 o -7 3 2 721.00 732.14 16.00 o -6 3 2 111.65 116.35 5.45 o -5 3 2 982.32 980.62 15.61 o -4 3 2 428.89 421.22 9.75 o -3 3 2 4433.57 4431.97 58.13 o -2 3 2 1348.11 1514.94 20.94 o -1 3 2 3111.60 2962.23 29.22 o 0 3 2 707.75 731.91 8.00 o 1 3 2 1095.81 1024.08 13.04 o 2 3 2 163.39 141.62 3.16 o 3 3 2 5346.13 5269.45 88.03 o 4 3 2 186.42 211.59 9.71 o 5 3 2 4283.18 3965.27 81.27 o 6 3 2 61.00 62.21 7.15 o 7 3 2 908.71 886.10 21.27 o 8 3 2 2.73 1.48 8.39 o 9 3 2 710.09 702.65 21.71 o -9 4 2 64.66 57.76 10.71 o -8 4 2 816.21 811.94 21.70 o -7 4 2 323.69 327.03 20.77 o -6 4 2 2325.87 2346.99 37.40 o -5 4 2 120.87 112.02 7.05 o -4 4 2 733.35 729.50 17.08 o -3 4 2 36.18 34.80 3.75 o -2 4 2 587.09 556.90 9.30 o -1 4 2 989.81 974.41 13.55 o 0 4 2 4262.39 4105.51 39.54 o 1 4 2 10.60 14.58 2.27 o 2 4 2 3648.27 3552.08 39.85 o 3 4 2 473.83 469.01 10.55 o 4 4 2 1076.42 1065.32 51.00 o 5 4 2 3.03 10.34 7.42 o 6 4 2 779.02 767.58 23.21 o 7 4 2 2.29 0.94 7.15 o 8 4 2 706.61 688.31 20.01 o 9 4 2 134.79 142.46 13.30 o -9 5 2 110.22 95.13 12.60 o -8 5 2 2.47 -2.37 9.04 o -7 5 2 1991.75 1921.78 38.26 o -6 5 2 26.51 33.78 6.23 o -5 5 2 2837.62 2725.12 42.66 o -4 5 2 173.20 185.12 7.10 o -3 5 2 678.79 671.05 20.10 o -2 5 2 20.62 18.28 2.53 o -1 5 2 4191.00 4174.58 51.83 o 0 5 2 35.27 37.53 1.96 o 1 5 2 7763.79 7514.04 84.89 o 2 5 2 487.83 466.57 9.39 o 3 5 2 2894.39 2889.13 42.27 o 4 5 2 166.51 162.19 8.54 o 5 5 2 1237.10 1167.32 30.47 o 6 5 2 4.83 3.69 9.23 o 7 5 2 1745.01 1696.04 42.32 o 8 5 2 0.58 1.89 10.19 o -8 6 2 379.32 368.48 48.65 o -7 6 2 125.28 130.73 10.78 o -6 6 2 788.91 805.95 21.10 o -5 6 2 234.67 219.06 10.45 o -4 6 2 1145.90 1130.12 24.01 o -3 6 2 48.68 60.05 4.10 o -2 6 2 1898.89 1880.53 29.82 o -1 6 2 765.94 770.88 13.51 o 0 6 2 1015.80 972.47 14.27 o 1 6 2 45.93 46.49 3.33 o 2 6 2 1143.63 1147.19 17.11 o 3 6 2 582.27 564.65 11.99 o 4 6 2 2491.40 2466.91 88.50 o 5 6 2 66.78 82.72 10.63 o 6 6 2 1479.24 1356.53 51.15 o 7 6 2 25.36 27.35 12.47 o 8 6 2 741.11 754.09 58.49 o -8 7 2 30.65 38.58 14.52 o -7 7 2 384.09 389.84 15.89 o -6 7 2 89.39 89.97 14.10 o -5 7 2 442.31 463.46 24.83 o -4 7 2 73.49 69.36 7.62 o -3 7 2 3167.95 3108.89 40.49 o -2 7 2 132.83 121.38 5.46 o -1 7 2 1859.98 1795.90 38.53 o 0 7 2 61.62 60.10 6.24 o 1 7 2 228.43 222.37 5.89 o 2 7 2 136.60 137.49 5.38 o 3 7 2 2746.46 2812.22 47.88 o 4 7 2 134.59 148.38 12.07 o 5 7 2 2430.77 2506.08 57.59 o 6 7 2 39.07 32.43 11.84 o 7 7 2 313.62 291.20 19.07 o -7 8 2 17.51 17.88 14.97 o -6 8 2 486.76 458.84 27.67 o -5 8 2 218.12 204.11 14.43 o -4 8 2 634.94 625.87 18.17 o -3 8 2 154.48 156.62 7.54 o -2 8 2 1150.93 1159.92 19.75 o -1 8 2 415.91 390.41 12.10 o 0 8 2 537.56 494.17 14.01 o 1 8 2 4.89 8.16 6.12 o 2 8 2 730.75 724.58 23.65 o 3 8 2 267.44 252.16 10.90 o 4 8 2 986.24 990.96 30.13 o 5 8 2 130.46 137.18 18.52 o 6 8 2 189.99 213.87 17.54 o -6 9 2 9.74 -0.51 14.56 o -5 9 2 758.63 746.40 27.32 o -4 9 2 141.74 136.31 14.30 o -3 9 2 78.96 104.32 9.41 o -2 9 2 3.43 -4.21 7.93 o -1 9 2 418.18 437.92 18.19 o 0 9 2 47.30 39.72 10.75 o 1 9 2 1592.52 1698.72 57.04 o 2 9 2 72.32 58.29 12.01 o 3 9 2 473.91 521.68 60.62 o 4 9 2 36.87 44.27 18.25 o 5 9 2 271.06 254.22 18.47 o -4 10 2 560.58 531.48 32.40 o -3 10 2 0.11 -11.29 12.55 o -2 10 2 122.15 141.48 15.09 o -1 10 2 108.89 115.56 13.84 o 0 10 2 717.65 728.13 25.83 o 1 10 2 0.00 4.66 12.23 o 2 10 2 508.18 553.79 23.38 o 3 10 2 29.26 25.95 13.53 o -9 0 3 12.87 17.70 17.92 o -7 0 3 1230.22 1305.09 32.97 o -5 0 3 3829.36 4107.85 68.86 o -3 0 3 524.36 529.63 10.37 o -1 0 3 6432.26 6680.15 105.45 o 1 0 3 12446.64 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