#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:08:08 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180967 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/47/2204787.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_2204787_Fobs loop_ _publ_author_name 'Ko\S,4'S)-4,4'-diisopropyl-2,2'-bi-1,3-oxazoline]palladium(II) ; _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1895 _journal_page_last m1896 _journal_volume 60 _journal_year 2004 _space_group_IT_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _cell_angle_alpha 90.000 _cell_angle_beta 103.740 _cell_angle_gamma 90.000 _cell_length_a 6.3388 _cell_length_b 12.7904 _cell_length_c 10.1959 _exptl_crystal_F_000 404.00 _reflns_d_resolution_high 0.8000 _cod_data_source_file rz6016Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' RZ6016 IN P2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 125.34 _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' 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 -15 0 163.73 166.16 7.19 o 2 -15 0 106.54 96.01 7.30 o 0 -14 0 164.02 161.41 6.50 o 1 -14 0 93.13 90.51 4.64 o 2 -14 0 33.07 23.00 3.89 o 3 -14 0 165.01 156.35 8.69 o 1 -13 0 109.39 111.38 6.41 o 2 -13 0 98.82 89.10 5.75 o 3 -13 0 39.88 29.77 4.53 o 1 -12 0 165.44 172.31 6.24 o 2 -12 0 103.58 97.76 4.55 o 3 -12 0 307.27 295.12 8.10 o 4 -12 0 81.04 61.53 2.87 o 5 -12 0 4.28 4.12 3.55 o 1 -11 0 170.88 177.67 5.56 o 2 -11 0 152.69 160.35 5.65 o 3 -11 0 47.11 42.42 2.65 o 4 -11 0 118.21 110.98 3.81 o 5 -11 0 90.22 82.56 4.74 o 1 -10 0 106.92 100.56 4.22 o 2 -10 0 24.75 17.57 1.28 o 3 -10 0 465.22 440.85 12.45 o 4 -10 0 244.39 237.21 4.52 o 5 -10 0 10.23 6.24 2.37 o 6 -10 0 105.89 94.14 5.09 o 1 -9 0 988.95 1011.14 15.37 o 2 -9 0 769.01 746.27 5.61 o 3 -9 0 15.93 7.78 4.79 o 4 -9 0 255.52 250.94 4.39 o 5 -9 0 234.54 240.03 7.35 o 6 -9 0 21.00 8.69 3.38 o 0 -8 0 943.84 902.78 4.82 o 1 -8 0 317.47 324.00 3.38 o 2 -8 0 60.63 52.46 2.08 o 3 -8 0 479.38 462.52 4.78 o 4 -8 0 342.52 348.92 9.70 o 5 -8 0 1.82 0.33 1.40 o 6 -8 0 96.60 89.49 5.44 o 1 -7 0 2780.85 2790.75 9.45 o 2 -7 0 1698.26 1668.92 23.72 o 3 -7 0 42.03 35.79 1.75 o 4 -7 0 491.25 473.26 19.17 o 5 -7 0 861.28 884.66 11.08 o 6 -7 0 18.46 12.16 3.60 o 0 -6 0 1433.59 1388.26 5.14 o 1 -6 0 782.82 767.60 15.05 o 2 -6 0 366.67 367.83 8.95 o 3 -6 0 783.59 764.44 5.64 o 4 -6 0 245.47 231.36 6.52 o 5 -6 0 24.23 16.73 3.29 o 6 -6 0 167.60 167.99 6.22 o 7 -6 0 70.67 78.60 7.41 o 1 -5 0 1877.61 1828.38 14.18 o 2 -5 0 7038.28 7265.83 140.71 o 3 -5 0 239.84 235.20 2.99 o 4 -5 0 1042.85 1048.57 11.79 o 5 -5 0 842.50 875.53 10.67 o 6 -5 0 122.41 118.31 5.70 o 7 -5 0 84.65 67.55 5.28 o 0 -4 0 2509.51 2449.38 5.68 o 1 -4 0 4111.09 4259.42 56.37 o 2 -4 0 1207.05 1226.16 23.59 o 3 -4 0 2455.57 2448.91 93.02 o 4 -4 0 817.89 791.92 25.55 o 5 -4 0 21.58 15.74 3.02 o 6 -4 0 380.99 364.63 7.81 o 7 -4 0 124.20 121.48 6.93 o 1 -3 0 10254.96 9920.76 153.19 o 2 -3 0 5842.83 5843.56 212.23 o 3 -3 0 172.50 177.49 2.37 o 4 -3 0 817.70 791.61 27.79 o 5 -3 0 1048.72 1051.49 10.56 o 6 -3 0 97.00 102.74 4.84 o 7 -3 0 64.67 56.02 5.82 o 2 -2 0 950.21 916.53 35.83 o 3 -2 0 7428.35 7247.93 116.37 o 4 -2 0 1638.86 1663.32 49.96 o 5 -2 0 74.75 64.34 8.61 o 6 -2 0 550.66 585.23 9.09 o 7 -2 0 252.79 234.21 6.46 o 2 -1 0 5206.57 5080.52 48.40 o 3 -1 0 926.47 918.30 8.28 o 4 -1 0 1083.48 1087.38 15.70 o 5 -1 0 860.72 918.45 24.17 o 6 -1 0 143.09 152.51 12.09 o 7 -1 0 50.47 47.43 3.64 o 2 0 0 1918.51 1901.84 9.78 o 3 0 0 6692.83 6562.31 40.27 o 4 0 0 2632.06 2652.18 41.37 o 5 0 0 109.70 101.24 2.94 o 6 0 0 773.08 790.50 22.82 o 7 0 0 173.75 181.78 5.37 o 2 1 0 5166.10 5020.71 34.04 o 3 1 0 904.38 924.86 8.44 o 4 1 0 1049.14 1043.95 8.60 o 5 1 0 857.44 910.55 8.14 o 6 1 0 145.01 155.11 6.87 o 7 1 0 48.47 42.13 3.94 o 2 2 0 974.57 938.09 14.00 o 3 2 0 7429.80 7225.97 49.89 o 4 2 0 1661.38 1701.20 30.67 o 5 2 0 71.40 86.47 21.55 o 6 2 0 560.03 572.20 23.60 o 7 2 0 259.00 274.25 8.13 o 1 3 0 10093.41 10197.21 51.63 o 2 3 0 5821.37 5720.45 82.48 o 3 3 0 173.97 174.77 1.96 o 4 3 0 776.86 757.00 14.53 o 5 3 0 1047.76 1009.50 30.11 o 6 3 0 101.55 104.05 6.51 o 7 3 0 60.37 36.89 5.37 o 0 4 0 2786.01 2818.05 7.44 o 1 4 0 4141.39 4298.12 34.65 o 2 4 0 1232.75 1224.22 39.05 o 3 4 0 2485.55 2412.84 74.59 o 4 4 0 829.99 831.03 10.62 o 5 4 0 19.15 13.90 2.97 o 6 4 0 395.63 397.38 8.37 o 7 4 0 125.76 129.31 6.19 o 1 5 0 1782.65 1702.04 11.11 o 2 5 0 7047.71 7093.57 99.57 o 3 5 0 251.07 231.55 6.88 o 4 5 0 1037.08 1024.16 7.03 o 5 5 0 854.29 879.83 9.21 o 6 5 0 125.67 119.77 7.21 o 7 5 0 82.74 81.75 6.11 o 0 6 0 1505.06 1475.93 62.70 o 1 6 0 745.13 739.33 11.90 o 2 6 0 358.26 330.94 28.14 o 3 6 0 816.86 832.81 5.79 o 4 6 0 264.54 261.91 4.23 o 5 6 0 26.50 26.35 4.98 o 6 6 0 170.80 153.21 6.39 o 7 6 0 72.97 61.46 5.95 o 1 7 0 2850.89 2828.42 39.40 o 2 7 0 1699.23 1689.65 11.76 o 3 7 0 39.89 40.93 7.97 o 4 7 0 489.04 483.54 17.16 o 5 7 0 880.28 949.31 8.38 o 6 7 0 20.55 20.83 4.37 o 0 8 0 913.92 935.94 6.96 o 1 8 0 292.31 281.93 6.09 o 2 8 0 50.83 41.72 3.17 o 3 8 0 487.08 502.29 5.15 o 4 8 0 343.83 357.25 20.08 o 5 8 0 2.18 0.75 1.17 o 6 8 0 95.58 80.41 3.43 o 1 9 0 1003.00 1035.14 15.55 o 2 9 0 782.07 757.13 18.33 o 3 9 0 17.96 13.10 1.87 o 4 9 0 277.72 263.20 18.08 o 5 9 0 240.28 249.92 5.03 o 6 9 0 23.22 13.73 5.21 o 0 10 0 1108.37 1103.91 8.61 o 1 10 0 96.81 93.58 2.65 o 2 10 0 28.88 26.77 4.65 o 3 10 0 450.32 462.18 7.79 o 4 10 0 240.49 237.18 5.18 o 5 10 0 9.20 8.15 3.92 o 6 10 0 104.89 100.45 9.19 o 1 11 0 175.77 172.05 3.33 o 2 11 0 149.63 149.54 3.45 o 3 11 0 48.73 44.25 3.80 o 4 11 0 126.33 118.81 4.08 o 5 11 0 93.49 90.66 4.51 o 0 12 0 543.83 552.83 9.50 o 1 12 0 172.51 164.77 2.90 o 2 12 0 103.59 92.46 3.42 o 3 12 0 306.95 308.04 5.18 o 4 12 0 82.05 64.12 4.02 o 5 12 0 4.03 3.55 2.23 o 1 13 0 111.92 106.91 3.97 o 2 13 0 93.96 86.82 3.25 o 3 13 0 38.89 31.72 2.76 o 4 13 0 53.76 39.02 2.97 o 0 14 0 166.00 162.44 6.76 o 1 14 0 90.87 83.52 4.06 o 2 14 0 31.33 26.88 5.12 o 3 14 0 167.52 156.97 8.60 o 1 15 0 155.21 151.62 9.65 o 2 15 0 108.72 107.74 5.53 o -2 -15 1 12.02 7.13 3.55 o -1 -15 1 222.84 213.65 7.36 o 0 -15 1 236.18 246.92 10.53 o 1 -15 1 35.32 32.91 5.96 o 2 -15 1 58.73 51.58 6.97 o -3 -14 1 102.78 90.32 7.99 o -2 -14 1 204.73 196.80 7.74 o -1 -14 1 147.99 151.35 6.72 o 0 -14 1 21.44 20.28 4.69 o 1 -14 1 297.50 315.30 8.42 o 2 -14 1 113.74 95.65 5.56 o 3 -14 1 3.00 4.80 3.29 o -4 -13 1 279.10 266.52 8.89 o -3 -13 1 323.45 293.28 8.20 o -2 -13 1 35.77 22.69 4.02 o -1 -13 1 350.49 328.95 7.53 o 0 -13 1 553.72 581.29 10.49 o 1 -13 1 60.71 63.39 5.49 o 2 -13 1 123.43 118.00 5.70 o 3 -13 1 353.92 376.48 9.00 o -5 -12 1 135.20 136.47 6.62 o -4 -12 1 138.86 127.43 4.50 o -3 -12 1 141.06 125.47 6.34 o -2 -12 1 412.86 443.83 8.55 o -1 -12 1 176.84 165.09 5.75 o 0 -12 1 52.71 62.65 4.98 o 1 -12 1 267.85 290.96 7.04 o 2 -12 1 168.70 161.23 5.55 o 3 -12 1 1.60 0.66 1.21 o 4 -12 1 70.22 64.69 4.85 o -5 -11 1 0.66 0.84 1.96 o -4 -11 1 521.28 526.06 6.36 o -3 -11 1 425.13 410.10 7.28 o -2 -11 1 110.05 95.52 4.14 o -1 -11 1 420.25 425.16 7.96 o 1 -11 1 102.56 101.02 4.10 o 2 -11 1 148.52 136.20 3.37 o 3 -11 1 493.54 530.50 6.01 o 4 -11 1 114.52 100.87 4.67 o 5 -11 1 31.95 35.28 5.45 o -6 -10 1 49.98 50.36 5.39 o -5 -10 1 336.62 347.05 7.71 o -4 -10 1 128.67 115.89 3.56 o -3 -10 1 158.11 141.68 5.92 o -2 -10 1 615.43 610.28 5.28 o -1 -10 1 646.56 625.48 8.68 o 1 -10 1 579.55 544.57 5.80 o 2 -10 1 486.57 497.25 5.16 o 3 -10 1 10.25 7.20 1.64 o 4 -10 1 204.68 214.11 6.25 o 5 -10 1 106.29 104.93 5.96 o -6 -9 1 162.36 145.41 6.68 o -5 -9 1 12.47 8.68 1.97 o -4 -9 1 413.43 399.57 5.27 o -3 -9 1 1661.19 1654.93 51.21 o -2 -9 1 182.44 183.01 6.06 o -1 -9 1 443.41 410.30 8.93 o 1 -9 1 400.94 359.20 4.77 o 2 -9 1 246.72 255.66 3.69 o 3 -9 1 456.90 454.92 5.33 o 4 -9 1 181.98 155.48 5.07 o 5 -9 1 10.32 6.78 2.50 o 6 -9 1 148.94 143.77 6.46 o -6 -8 1 97.37 94.38 5.89 o -5 -8 1 655.83 685.60 30.86 o -4 -8 1 180.13 164.85 5.83 o -3 -8 1 319.19 329.18 4.30 o -2 -8 1 1894.45 1976.65 12.84 o -1 -8 1 946.61 920.35 18.45 o 0 -8 1 261.17 234.33 1.93 o 1 -8 1 3115.60 2951.09 11.88 o 2 -8 1 882.38 891.92 15.25 o 3 -8 1 57.86 49.92 2.26 o 4 -8 1 591.02 622.63 9.03 o 5 -8 1 271.87 261.13 7.14 o 6 -8 1 0.18 0.25 1.76 o -7 -7 1 125.13 105.29 6.63 o -6 -7 1 137.31 127.80 6.77 o -5 -7 1 165.91 155.41 6.48 o -4 -7 1 470.23 489.11 11.47 o -3 -7 1 661.44 628.64 5.22 o -2 -7 1 1000.35 963.22 39.59 o -1 -7 1 984.67 904.57 28.53 o 0 -7 1 1464.00 1368.41 8.40 o 1 -7 1 765.80 794.32 6.29 o 2 -7 1 589.16 591.70 4.64 o 3 -7 1 554.88 551.78 4.83 o 4 -7 1 185.35 177.97 5.52 o 5 -7 1 51.43 47.69 4.60 o 6 -7 1 109.76 101.87 6.30 o -7 -6 1 38.18 28.46 5.04 o -6 -6 1 194.30 188.56 6.14 o -5 -6 1 846.64 883.86 23.03 o -4 -6 1 763.24 767.05 9.78 o -3 -6 1 728.40 714.48 5.13 o -2 -6 1 5794.04 5783.64 151.09 o -1 -6 1 1459.73 1434.34 9.03 o 0 -6 1 1626.18 1580.84 4.11 o 1 -6 1 3535.48 3570.86 11.85 o 2 -6 1 2330.53 2391.11 102.62 o 3 -6 1 217.13 197.83 11.22 o 4 -6 1 981.73 1021.32 10.54 o 5 -6 1 600.26 624.22 9.75 o 6 -6 1 2.78 2.17 2.63 o -7 -5 1 149.16 139.16 5.89 o -6 -5 1 64.75 55.33 4.59 o -5 -5 1 139.66 132.95 3.49 o -4 -5 1 1063.68 1076.83 63.23 o -3 -5 1 310.34 309.27 22.79 o -2 -5 1 529.86 530.60 4.33 o -1 -5 1 4725.80 4699.98 14.04 o 0 -5 1 1766.63 1682.65 21.34 o 1 -5 1 459.27 478.17 4.39 o 2 -5 1 2714.77 2742.62 16.74 o 3 -5 1 1126.03 1108.51 52.34 o 4 -5 1 82.35 79.36 3.98 o 5 -5 1 180.82 183.71 5.92 o 6 -5 1 214.03 215.57 6.29 o 7 -5 1 42.64 38.71 5.14 o -7 -4 1 32.89 24.41 4.65 o -6 -4 1 402.25 410.87 8.29 o -5 -4 1 1076.66 1044.37 17.94 o -4 -4 1 201.23 171.27 9.99 o -3 -4 1 682.06 630.50 12.71 o -2 -4 1 5689.55 5826.51 76.75 o -1 -4 1 5362.32 5412.22 31.39 o 0 -4 1 4192.13 4015.03 93.84 o 1 -4 1 6818.47 7069.95 15.22 o 2 -4 1 1824.68 1794.78 25.03 o 3 -4 1 326.76 318.04 3.18 o 4 -4 1 1890.99 1889.57 12.96 o 5 -4 1 615.32 675.99 9.48 o 6 -4 1 10.57 5.97 3.43 o 7 -4 1 157.74 153.18 7.30 o -7 -3 1 166.79 163.08 6.67 o -6 -3 1 225.78 228.13 6.52 o -5 -3 1 78.73 67.78 2.70 o -4 -3 1 1924.69 1945.44 52.34 o -3 -3 1 2083.22 2133.85 8.31 o -2 -3 1 184.68 196.37 5.18 o -1 -3 1 15425.66 15224.67 145.28 o 0 -3 1 5279.41 5063.00 9.47 o 1 -3 1 324.07 354.52 3.59 o 2 -3 1 1961.66 1912.73 15.62 o 3 -3 1 3200.32 3190.73 50.08 o 4 -3 1 127.89 122.49 12.37 o 5 -3 1 672.46 711.45 9.24 o 6 -3 1 331.28 351.87 7.85 o 7 -3 1 76.62 71.52 5.50 o -7 -2 1 23.55 12.42 3.58 o -6 -2 1 414.77 422.52 8.39 o -5 -2 1 666.63 641.57 13.45 o -4 -2 1 591.93 599.73 8.41 o -3 -2 1 1730.60 1643.43 8.25 o -2 -2 1 3039.76 3002.87 36.91 o -1 -2 1 1825.55 1406.03 412.88 o 1 -2 1 5873.86 5886.72 206.13 o 2 -2 1 1483.53 1456.42 32.53 o 3 -2 1 440.44 411.80 10.67 o 4 -2 1 1314.92 1299.75 52.46 o 5 -2 1 500.34 521.94 16.90 o 6 -2 1 6.57 4.97 4.21 o 7 -2 1 210.72 209.98 7.73 o -7 -1 1 348.96 380.65 8.31 o -6 -1 1 243.82 231.08 6.71 o -5 -1 1 68.71 56.93 2.45 o -4 -1 1 2594.23 2623.49 26.14 o -3 -1 1 4253.62 4327.46 34.31 o -2 -1 1 360.41 368.93 3.64 o 1 -1 1 660.19 430.91 140.59 o 2 -1 1 6329.38 6024.52 77.88 o 3 -1 1 4265.58 4134.30 111.30 o 4 -1 1 86.57 87.60 2.99 o 5 -1 1 718.30 716.19 32.26 o 6 -1 1 975.32 1060.43 19.36 o 7 -1 1 42.96 50.45 4.00 o -7 0 1 31.95 28.90 3.25 o -6 0 1 309.56 261.68 4.76 o -5 0 1 500.77 475.95 3.83 o -4 0 1 71.57 80.47 2.85 o -3 0 1 3819.92 3724.69 31.37 o -2 0 1 2167.40 2082.40 3.75 o 1 0 1 593.63 159.89 76.94 o 2 0 1 664.17 626.37 12.30 o 3 0 1 139.10 127.99 1.62 o 4 0 1 1057.51 1026.03 28.80 o 5 0 1 257.21 250.22 16.88 o 6 0 1 5.25 3.71 2.08 o 7 0 1 115.00 102.75 4.41 o -7 1 1 348.40 359.26 5.72 o -6 1 1 252.13 236.32 10.71 o -5 1 1 65.06 54.08 2.60 o -4 1 1 2636.14 2652.13 27.96 o -3 1 1 4301.73 4368.54 27.42 o -2 1 1 364.44 367.46 3.10 o 1 1 1 649.30 336.82 37.57 o 2 1 1 6379.26 6301.86 69.61 o 3 1 1 4294.00 4311.80 63.41 o 4 1 1 82.61 86.97 2.31 o 5 1 1 729.03 708.56 29.71 o 6 1 1 966.98 1030.37 9.13 o 7 1 1 46.19 47.86 4.10 o -7 2 1 22.09 13.35 2.20 o -6 2 1 426.02 443.26 5.34 o -5 2 1 661.87 640.44 10.64 o -4 2 1 568.88 563.33 7.29 o -3 2 1 1720.52 1631.01 9.05 o -2 2 1 3101.60 3048.77 26.23 o 1 2 1 5880.23 5907.33 323.58 o 2 2 1 1454.47 1408.22 6.58 o 3 2 1 449.93 437.81 5.39 o 4 2 1 1303.92 1309.82 31.73 o 5 2 1 476.97 480.88 5.27 o 6 2 1 6.53 3.47 2.77 o 7 2 1 207.98 201.72 8.13 o -7 3 1 169.72 178.34 8.47 o -6 3 1 237.88 237.82 7.22 o -5 3 1 82.73 66.47 3.06 o -4 3 1 1964.78 1982.27 27.51 o -3 3 1 2065.28 2112.77 24.19 o -2 3 1 176.46 179.19 4.33 o -1 3 1 15710.05 15574.27 111.84 o 0 3 1 5080.36 5204.46 38.47 o 1 3 1 311.70 347.58 6.76 o 2 3 1 2070.90 1988.30 45.67 o 3 3 1 3246.57 3262.11 101.16 o 4 3 1 118.13 117.12 3.72 o 5 3 1 687.48 671.82 15.39 o 6 3 1 331.81 359.95 7.82 o 7 3 1 78.45 79.82 6.04 o -7 4 1 32.26 28.47 5.37 o -6 4 1 408.46 439.14 5.89 o -5 4 1 1060.12 1158.30 15.28 o -4 4 1 189.37 159.40 3.07 o -3 4 1 728.65 667.51 15.71 o -2 4 1 5764.41 5946.39 41.35 o -1 4 1 5228.57 5459.72 104.48 o 0 4 1 4239.66 4208.38 46.87 o 1 4 1 6729.68 6634.69 91.91 o 2 4 1 1761.43 1686.02 43.02 o 3 4 1 339.40 331.84 7.51 o 4 4 1 1850.90 1822.74 75.54 o 5 4 1 610.40 649.77 10.04 o 6 4 1 10.19 6.10 3.68 o 7 4 1 149.86 150.05 8.08 o -7 5 1 152.11 161.96 7.30 o -6 5 1 64.19 51.27 4.27 o -5 5 1 145.89 139.32 3.52 o -4 5 1 1064.09 1086.69 6.92 o -3 5 1 309.66 301.96 3.77 o -2 5 1 547.14 547.59 4.03 o -1 5 1 4709.03 4604.27 28.19 o 0 5 1 1821.03 1729.11 8.34 o 1 5 1 459.92 448.85 17.98 o 2 5 1 2797.43 2639.56 107.31 o 3 5 1 1096.00 1051.05 27.14 o 4 5 1 77.54 79.12 3.27 o 5 5 1 186.47 193.73 6.55 o 6 5 1 223.71 243.46 7.39 o 7 5 1 39.51 35.73 5.88 o -7 6 1 37.64 31.66 5.14 o -6 6 1 198.75 180.49 4.25 o -5 6 1 846.74 908.44 7.55 o -4 6 1 744.11 751.75 10.42 o -3 6 1 744.02 721.58 25.56 o 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