#------------------------------------------------------------------------------ #$Date: 2013-03-10 17:00:37 +0200 (Sun, 10 Mar 2013) $ #$Revision: 75609 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/71/2237163.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_2237163_Fobs loop_ _publ_author_name 'Nan, Wen-Hui' 'Tan, Jian-Ping' 'Luo, Qun-Li' _publ_section_title ; [2,6-Bis(5-ethoxy-1,3-oxazol-2-yl)-4-methoxyphenyl-\k^3^N,C^1^,N']bromidopalladium(II) ; _journal_coeditor_code HY2606 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m31 _journal_page_last m32 _journal_volume 69 _journal_year 2013 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 87.093 _cell_angle_beta 86.974 _cell_angle_gamma 85.793 _cell_length_a 9.0209 _cell_length_b 9.6544 _cell_length_c 10.9200 _exptl_crystal_F_000 508.00 _reflns_d_resolution_high 0.7700 _[local]_cod_data_source_file hy2606Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' t1a in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 311.96 _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 23848.07 20825.34 358.66 o 3 0 0 194.00 171.17 6.39 o 4 0 0 9928.59 9385.62 140.19 o 5 0 0 371.60 355.24 6.38 o 6 0 0 2344.25 2274.92 34.97 o 7 0 0 23.74 17.24 2.58 o 8 0 0 1013.66 968.29 38.35 o 9 0 0 14.50 16.92 4.93 o 10 0 0 252.09 263.94 14.53 o 11 0 0 31.67 18.45 7.73 o -11 1 0 3.14 10.09 7.71 o -10 1 0 18.91 21.12 6.88 o -9 1 0 282.75 291.24 14.68 o -8 1 0 270.22 258.66 8.98 o -7 1 0 661.25 637.95 14.37 o -6 1 0 139.18 168.64 4.63 o -5 1 0 2814.13 2807.34 45.79 o -4 1 0 4.97 9.51 0.86 o -3 1 0 3411.38 3272.49 48.88 o -2 1 0 2566.37 2496.42 37.41 o -1 1 0 3573.64 3445.87 65.09 o 0 1 0 12481.06 13882.66 410.32 o 1 1 0 4143.77 3802.60 96.08 o 2 1 0 96.23 137.84 3.33 o 3 1 0 8209.01 7492.44 113.11 o 4 1 0 1962.97 1935.75 31.72 o 5 1 0 4009.41 3870.38 58.60 o 6 1 0 2143.87 2123.50 32.77 o 7 1 0 1631.02 1582.54 25.01 o 8 1 0 634.64 667.50 15.55 o 9 1 0 290.65 306.08 9.32 o 10 1 0 451.54 492.40 22.75 o 11 1 0 191.82 223.14 14.26 o -11 2 0 62.33 62.33 8.98 o -10 2 0 15.52 16.62 6.35 o -9 2 0 172.08 180.66 12.84 o -8 2 0 374.69 395.18 11.73 o -7 2 0 183.49 188.46 6.96 o -6 2 0 614.44 658.07 14.42 o -5 2 0 186.16 249.47 5.21 o -4 2 0 530.35 548.05 9.03 o -3 2 0 1622.86 1820.88 29.52 o -2 2 0 12.02 16.57 1.32 o -1 2 0 7807.49 8091.02 120.56 o 0 2 0 68.94 70.94 2.45 o 1 2 0 2136.86 2638.14 45.44 o 2 2 0 283.38 278.17 4.50 o 3 2 0 1397.64 1622.40 26.16 o 4 2 0 531.88 509.78 8.87 o 5 2 0 1852.04 1976.37 30.16 o 6 2 0 15.76 14.13 1.43 o 7 2 0 782.80 792.11 12.47 o 8 2 0 362.95 402.54 10.62 o 9 2 0 153.03 156.66 7.50 o 10 2 0 0.92 -4.72 4.72 o 11 2 0 201.15 259.72 12.40 o -11 3 0 202.85 223.78 14.26 o -10 3 0 72.17 92.86 9.30 o -9 3 0 462.24 465.45 15.80 o -8 3 0 0.40 0.50 3.47 o -7 3 0 1186.46 1150.42 26.75 o -6 3 0 58.16 59.71 3.93 o -5 3 0 1005.76 973.42 20.05 o -4 3 0 33.84 31.85 1.73 o -3 3 0 3424.69 3260.73 49.02 o -2 3 0 82.49 52.92 1.88 o -1 3 0 4982.55 5008.86 85.58 o 0 3 0 174.43 292.05 9.05 o 1 3 0 3702.16 4473.19 78.65 o 2 3 0 268.31 244.57 4.68 o 3 3 0 554.69 619.09 9.84 o 4 3 0 878.98 958.86 17.08 o 5 3 0 1057.66 1160.19 19.21 o 6 3 0 211.48 217.40 4.97 o 7 3 0 151.42 154.92 4.45 o 8 3 0 46.80 43.47 5.15 o 9 3 0 7.14 1.31 4.01 o 10 3 0 12.32 12.98 4.83 o 11 3 0 122.92 124.36 8.90 o -10 4 0 405.35 441.51 20.22 o -9 4 0 27.08 31.31 7.15 o -8 4 0 721.41 740.19 21.86 o -7 4 0 93.48 94.52 5.31 o -6 4 0 2852.28 2873.50 62.51 o -5 4 0 518.75 506.06 11.28 o -4 4 0 3837.18 3854.21 60.44 o -3 4 0 1240.43 1058.96 15.77 o -2 4 0 8640.89 8178.62 130.25 o -1 4 0 2149.08 1960.60 41.88 o 0 4 0 8081.18 9138.27 236.77 o 1 4 0 4012.96 4585.29 61.67 o 2 4 0 7922.92 8635.45 127.76 o 3 4 0 2370.42 2135.40 30.63 o 4 4 0 2310.73 2336.61 41.14 o 5 4 0 1398.92 1328.21 24.73 o 6 4 0 1331.81 1364.05 22.65 o 7 4 0 459.39 452.39 12.21 o 8 4 0 196.68 205.63 9.73 o 9 4 0 2.28 -3.90 4.79 o 10 4 0 85.92 84.49 6.38 o 11 4 0 51.28 45.40 7.18 o -10 5 0 153.78 138.88 11.60 o -9 5 0 44.60 48.23 6.14 o -8 5 0 188.42 191.09 9.73 o -7 5 0 611.36 633.59 16.46 o -6 5 0 659.65 652.67 16.48 o -5 5 0 541.37 498.44 11.47 o -4 5 0 1635.25 1645.16 32.44 o -3 5 0 3248.83 2971.71 48.16 o -2 5 0 5815.79 6040.50 96.55 o -1 5 0 4701.03 4583.06 86.27 o 0 5 0 2832.21 3030.44 77.74 o 1 5 0 5649.39 6753.32 90.25 o 2 5 0 2589.77 2782.84 73.72 o 3 5 0 728.09 653.88 10.86 o 4 5 0 2825.44 2744.67 44.77 o 5 5 0 799.36 759.53 14.55 o 6 5 0 2003.99 1993.05 39.19 o 7 5 0 27.69 19.39 4.08 o 8 5 0 563.11 618.57 19.75 o 9 5 0 322.29 304.51 15.82 o 10 5 0 353.23 421.67 19.72 o 11 5 0 22.19 14.68 12.48 o -9 6 0 81.65 72.26 7.43 o -8 6 0 47.23 48.11 6.14 o -7 6 0 259.43 257.36 15.11 o -6 6 0 13.81 15.59 3.64 o -5 6 0 8.10 7.51 2.96 o -4 6 0 33.34 31.51 3.60 o -3 6 0 191.78 200.31 6.51 o -2 6 0 85.44 96.48 3.23 o -1 6 0 267.85 277.56 7.06 o 0 6 0 12.79 7.26 1.53 o 1 6 0 4305.87 5882.22 104.15 o 2 6 0 198.59 206.69 5.90 o 3 6 0 1887.51 2147.22 62.51 o 4 6 0 65.43 77.36 5.42 o 5 6 0 2158.94 2059.56 73.67 o 6 6 0 1.00 0.95 3.04 o 7 6 0 329.71 306.69 15.30 o 8 6 0 6.56 1.83 6.24 o 9 6 0 477.62 459.58 20.74 o 10 6 0 34.62 22.02 7.78 o -9 7 0 225.59 252.40 13.51 o -8 7 0 38.17 41.22 6.24 o -7 7 0 374.76 410.77 14.80 o -6 7 0 37.66 41.20 5.08 o -5 7 0 710.01 709.52 24.09 o -4 7 0 142.62 148.70 6.12 o -3 7 0 549.14 510.25 12.92 o -2 7 0 3.42 -1.40 2.94 o -1 7 0 5.20 1.66 2.18 o 0 7 0 27.93 24.42 2.90 o 1 7 0 431.03 586.07 13.26 o 2 7 0 20.74 23.80 2.74 o 3 7 0 486.40 556.94 16.06 o 4 7 0 9.13 9.68 3.95 o 5 7 0 208.58 215.56 14.58 o 6 7 0 44.98 43.38 4.97 o 7 7 0 91.10 82.07 11.38 o 8 7 0 33.16 33.75 7.51 o 9 7 0 56.28 64.26 9.34 o 10 7 0 8.47 3.57 7.51 o -8 8 0 125.81 149.39 11.38 o -7 8 0 64.16 73.20 8.55 o -6 8 0 330.18 332.14 15.30 o -5 8 0 792.34 814.31 23.01 o -4 8 0 170.55 183.42 10.11 o -3 8 0 1693.42 1545.67 51.37 o -2 8 0 781.90 733.84 36.33 o -1 8 0 1006.98 933.70 30.33 o 0 8 0 99.57 113.33 5.31 o 1 8 0 1759.39 2034.60 40.81 o 2 8 0 4.91 0.83 3.66 o 3 8 0 1718.77 1925.12 49.55 o 4 8 0 18.08 15.16 4.19 o 5 8 0 174.97 164.44 8.41 o 6 8 0 44.58 44.77 5.60 o 7 8 0 228.90 213.49 13.75 o 8 8 0 91.25 76.10 9.86 o 9 8 0 36.99 42.55 8.55 o -7 9 0 29.99 23.00 13.94 o -6 9 0 518.50 481.78 19.97 o -5 9 0 12.99 5.90 5.95 o -4 9 0 396.16 353.22 15.30 o -3 9 0 1.89 6.22 4.91 o -2 9 0 1476.00 1348.13 42.79 o -1 9 0 537.10 483.92 18.42 o 0 9 0 1292.04 1389.16 76.67 o 1 9 0 109.66 111.11 6.57 o 2 9 0 966.36 1161.52 31.54 o 3 9 0 48.44 55.16 5.67 o 4 9 0 1461.05 1504.98 67.19 o 5 9 0 17.36 7.52 4.75 o 6 9 0 632.82 624.62 27.52 o 7 9 0 32.19 42.28 8.82 o 8 9 0 201.52 206.76 15.05 o -6 10 0 18.72 16.88 9.54 o -5 10 0 118.03 113.07 9.34 o -4 10 0 3.18 5.55 5.95 o -3 10 0 125.73 119.31 8.78 o -2 10 0 41.12 20.98 8.81 o -1 10 0 699.56 648.47 25.32 o 0 10 0 72.83 65.54 6.06 o 1 10 0 224.99 239.59 10.43 o 2 10 0 45.32 50.77 5.72 o 3 10 0 658.22 791.26 23.74 o 4 10 0 148.66 159.18 11.26 o 5 10 0 330.19 334.07 17.50 o 6 10 0 97.44 114.16 11.38 o 7 10 0 170.59 154.73 13.16 o -4 11 0 17.44 23.84 8.44 o -3 11 0 103.21 89.15 9.07 o -2 11 0 1.67 0.73 6.23 o -1 11 0 127.30 117.46 9.30 o 0 11 0 0.54 -4.04 5.71 o 1 11 0 29.27 20.84 5.40 o 2 11 0 26.83 24.69 5.67 o 3 11 0 144.67 162.15 11.06 o 4 11 0 32.96 47.04 8.84 o 5 11 0 99.64 78.72 11.74 o 6 11 0 43.41 44.02 9.34 o -2 12 0 2.09 11.12 6.99 o -1 12 0 170.15 179.71 37.43 o 0 12 0 0.37 -3.67 9.54 o 1 12 0 182.41 198.90 13.37 o 2 12 0 1.49 -4.74 5.98 o 3 12 0 119.48 142.33 9.72 o 4 12 0 28.04 33.81 7.78 o -3 -12 1 89.15 98.86 8.85 o -2 -12 1 0.21 -1.47 5.93 o -1 -12 1 150.08 130.11 28.99 o 0 -12 1 2.75 7.72 6.99 o 1 -12 1 60.56 56.83 8.64 o 2 -12 1 0.65 -0.28 8.44 o -6 -11 1 19.70 14.21 8.55 o -5 -11 1 125.70 120.59 8.82 o -4 -11 1 20.69 23.04 6.44 o -3 -11 1 191.11 212.53 11.01 o -2 -11 1 4.90 7.32 5.18 o -1 -11 1 222.92 217.63 10.44 o 0 -11 1 1.50 -4.05 5.95 o 1 -11 1 96.06 95.10 9.91 o 2 -11 1 4.24 0.53 5.64 o 3 -11 1 177.83 155.99 34.13 o 4 -11 1 11.11 6.74 6.99 o -7 -10 1 68.21 47.03 9.30 o -6 -10 1 259.43 295.76 13.05 o -5 -10 1 117.47 113.71 7.97 o -4 -10 1 461.86 475.96 26.04 o -3 -10 1 518.26 577.47 29.96 o -2 -10 1 517.61 622.00 19.66 o -1 -10 1 398.74 439.89 15.21 o 0 -10 1 681.55 715.17 31.56 o 1 -10 1 651.80 670.08 64.58 o 2 -10 1 295.06 270.75 22.02 o 3 -10 1 356.40 331.41 15.05 o 4 -10 1 233.92 201.89 12.84 o 5 -10 1 62.82 74.96 12.11 o 6 -10 1 4.59 -0.06 10.27 o -8 -9 1 147.63 151.19 16.88 o -7 -9 1 71.34 72.91 9.82 o -6 -9 1 396.20 390.87 16.68 o -5 -9 1 111.13 119.62 7.76 o -4 -9 1 649.20 673.87 31.45 o -3 -9 1 96.93 118.37 8.25 o -2 -9 1 199.22 254.14 10.48 o -1 -9 1 348.64 388.21 18.34 o 0 -9 1 775.53 842.36 23.67 o 1 -9 1 2.17 0.24 3.81 o 2 -9 1 1009.19 955.56 37.06 o 3 -9 1 49.20 39.20 6.97 o 4 -9 1 996.21 951.21 32.29 o 5 -9 1 41.85 39.57 8.81 o 6 -9 1 385.83 390.55 17.64 o 7 -9 1 17.15 10.83 7.51 o -9 -8 1 57.69 55.04 12.48 o -8 -8 1 44.11 51.27 8.55 o -7 -8 1 119.76 101.61 9.82 o -6 -8 1 87.62 91.54 6.80 o -5 -8 1 24.68 28.84 4.85 o -4 -8 1 300.27 282.12 14.95 o -3 -8 1 1221.66 1300.10 44.90 o -2 -8 1 130.53 140.88 9.17 o -1 -8 1 2197.65 2532.86 55.38 o 0 -8 1 7.30 8.23 3.08 o 1 -8 1 1196.59 1173.85 51.45 o 2 -8 1 1.15 -2.57 3.37 o 3 -8 1 1000.47 916.52 37.06 o 4 -8 1 3.52 -0.47 4.39 o 5 -8 1 584.77 559.26 20.76 o 6 -8 1 51.34 38.07 7.71 o 7 -8 1 242.76 231.12 12.71 o 8 -8 1 14.10 14.14 7.73 o -10 -7 1 0.31 -5.14 11.74 o -9 -7 1 153.79 150.45 16.15 o -8 -7 1 3.50 5.76 6.69 o -7 -7 1 537.58 529.33 17.04 o -6 -7 1 9.41 12.07 7.36 o -5 -7 1 1.24 -0.84 3.31 o -4 -7 1 215.34 206.06 13.88 o -3 -7 1 373.32 375.86 12.16 o -2 -7 1 21.00 27.23 3.06 o -1 -7 1 433.32 571.42 22.65 o 0 -7 1 102.84 115.47 5.51 o 1 -7 1 217.73 235.70 8.37 o 2 -7 1 17.79 20.57 3.23 o 3 -7 1 239.07 264.60 7.50 o 4 -7 1 127.84 98.96 5.08 o 5 -7 1 181.03 185.59 8.58 o 6 -7 1 2.34 0.57 3.64 o 7 -7 1 81.83 73.64 6.57 o 8 -7 1 25.72 34.26 6.03 o 9 -7 1 170.05 179.42 10.84 o -10 -6 1 146.54 158.53 17.61 o -9 -6 1 277.08 267.22 15.05 o -8 -6 1 185.04 213.68 15.05 o -7 -6 1 1995.76 1939.75 50.10 o -6 -6 1 407.06 411.75 13.58 o -5 -6 1 2873.72 2791.40 70.10 o -4 -6 1 581.06 602.23 19.82 o -3 -6 1 3516.38 3535.85 108.68 o -2 -6 1 122.58 143.74 6.15 o -1 -6 1 3807.34 4194.96 157.54 o 0 -6 1 59.30 66.81 2.57 o 1 -6 1 754.94 800.25 18.68 o 2 -6 1 27.91 40.22 2.30 o 3 -6 1 1061.40 1030.68 21.19 o 4 -6 1 417.54 416.70 10.48 o 5 -6 1 336.11 322.24 9.61 o 6 -6 1 10.49 8.03 3.57 o 7 -6 1 177.38 175.31 8.90 o 8 -6 1 31.43 18.60 5.75 o 9 -6 1 126.42 135.50 11.38 o -10 -5 1 369.52 374.17 14.97 o -9 -5 1 4.85 -3.49 6.16 o -8 -5 1 383.73 419.49 18.16 o -7 -5 1 1.88 8.82 2.96 o -6 -5 1 1901.39 1948.15 38.36 o -5 -5 1 114.23 117.75 3.95 o -4 -5 1 4462.66 4390.73 71.03 o -3 -5 1 39.00 46.46 1.95 o -2 -5 1 7412.59 7637.50 151.16 o -1 -5 1 1488.36 1812.19 39.08 o 0 -5 1 9062.11 9935.20 283.36 o 1 -5 1 12.27 7.11 1.39 o 2 -5 1 6442.16 6280.63 99.64 o 3 -5 1 1047.08 1012.27 16.34 o 4 -5 1 3945.34 3754.70 66.30 o 5 -5 1 242.42 255.90 7.14 o 6 -5 1 999.79 963.43 23.07 o 7 -5 1 312.15 339.66 10.61 o 8 -5 1 460.99 467.50 16.07 o 9 -5 1 19.25 13.94 6.75 o 10 -5 1 200.05 205.60 13.90 o -11 -4 1 41.73 61.65 13.21 o -10 -4 1 146.50 139.13 8.75 o -9 -4 1 81.26 91.91 7.05 o -8 -4 1 60.40 68.55 5.64 o -7 -4 1 494.34 496.11 11.62 o -6 -4 1 992.25 1078.25 17.19 o -5 -4 1 448.05 415.89 7.30 o -4 -4 1 106.04 105.73 2.44 o -3 -4 1 2643.39 2539.93 36.70 o -2 -4 1 423.47 396.73 7.23 o -1 -4 1 630.57 543.59 12.78 o 0 -4 1 338.28 421.52 13.45 o 1 -4 1 6088.39 5972.38 116.16 o 2 -4 1 1379.41 1473.07 24.18 o 3 -4 1 3865.55 3636.70 64.72 o 4 -4 1 1815.32 1814.75 32.67 o 5 -4 1 2441.71 2380.78 66.70 o 6 -4 1 1222.15 1235.55 28.22 o 7 -4 1 264.78 245.95 8.44 o 8 -4 1 477.54 480.05 15.67 o 9 -4 1 204.82 190.31 11.94 o 10 -4 1 211.42 230.05 14.42 o -11 -3 1 126.99 146.78 16.15 o -10 -3 1 38.05 43.87 5.49 o -9 -3 1 24.97 27.76 4.58 o -8 -3 1 62.19 73.14 3.59 o -7 -3 1 322.67 354.78 8.12 o -6 -3 1 594.92 625.94 10.45 o -5 -3 1 1388.51 1652.54 25.46 o -4 -3 1 122.26 152.58 3.22 o -3 -3 1 2582.54 3044.90 40.72 o -2 -3 1 28.60 28.19 0.89 o -1 -3 1 117.04 170.58 5.41 o 0 -3 1 118.80 116.62 4.15 o 1 -3 1 69.07 91.57 2.40 o 2 -3 1 1695.81 1727.78 28.02 o 3 -3 1 740.27 696.50 11.30 o 4 -3 1 103.78 74.91 2.63 o 5 -3 1 890.08 831.32 17.43 o 6 -3 1 86.66 80.00 3.96 o 7 -3 1 534.96 529.72 14.03 o 8 -3 1 143.01 169.89 7.52 o 9 -3 1 319.73 354.68 16.34 o 10 -3 1 0.22 -1.64 6.69 o 11 -3 1 207.99 244.39 15.30 o -11 -2 1 325.43 374.88 34.86 o -10 -2 1 136.05 168.91 9.42 o -9 -2 1 280.89 310.12 9.17 o -8 -2 1 3.30 6.09 2.61 o -7 -2 1 1134.29 1139.93 21.40 o -6 -2 1 32.58 29.03 2.55 o -5 -2 1 4787.87 4930.47 92.86 o -4 -2 1 883.35 849.75 13.33 o -3 -2 1 8354.93 8869.13 131.66 o -2 -2 1 863.02 711.14 15.12 o -1 -2 1 2318.68 2577.10 42.35 o 0 -2 1 5507.90 5351.07 149.95 o 1 -2 1 159.51 214.31 4.45 o 2 -2 1 1154.00 1466.47 22.22 o 3 -2 1 143.79 159.54 3.20 o 4 -2 1 472.28 447.60 7.51 o 5 -2 1 343.05 388.81 6.98 o 6 -2 1 44.70 41.02 3.37 o 7 -2 1 358.58 376.77 13.53 o 8 -2 1 307.02 305.77 11.56 o 9 -2 1 94.28 82.99 8.30 o 10 -2 1 28.06 23.71 7.51 o 11 -2 1 97.49 91.91 10.34 o -11 -1 1 155.09 150.74 11.42 o -10 -1 1 745.95 813.59 30.09 o -9 -1 1 249.13 248.46 9.04 o -8 -1 1 1455.72 1534.90 31.34 o -7 -1 1 570.65 561.75 12.99 o -6 -1 1 6717.00 6766.85 128.22 o -5 -1 1 1850.87 1810.13 35.34 o -4 -1 1 4888.83 4596.49 97.67 o -3 -1 1 4647.48 4373.45 92.73 o -2 -1 1 8221.58 7658.56 161.55 o -1 -1 1 3138.45 2923.58 65.67 o 0 -1 1 4791.12 5465.57 230.40 o 1 -1 1 3087.58 2703.57 106.94 o 2 -1 1 20325.00 20139.72 346.15 o 3 -1 1 1858.32 1485.98 22.68 o 4 -1 1 1393.09 1403.74 20.35 o 5 -1 1 2054.10 1969.40 30.24 o 6 -1 1 929.88 960.00 15.46 o 7 -1 1 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