#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/49/2204938.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_2204938_Fobs loop_ _publ_author_name 'Wang, Yue' 'Okabe, Nobuo' _publ_section_title ; (2,2'-Bipyridine-\k^2^N,N')(3-oxidonaphthalene-2-carboxylato-\k^2^O:O')palladium(II) hemihydrate ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m3 _journal_page_last m5 _journal_volume 61 _journal_year 2005 _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 120.150 _cell_angle_gamma 90.000 _cell_length_a 21.3990 _cell_length_b 7.5040 _cell_length_c 24.8910 _exptl_crystal_F_000 1831.76 _reflns_d_resolution_high 0.7701 _[local]_cod_data_source_file ob6443Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' II P_1_21/n_1 R = 0.03 P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 545.16 _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 3 0 0 27517.79 27398.08 208.83 o 4 0 0 3276.69 3173.97 160.40 o 5 0 0 134.43 10.61 151.94 o 6 0 0 495.76 733.02 176.17 o 7 0 0 9928.12 9545.06 288.34 o 8 0 0 18944.16 18842.91 475.74 o 9 0 0 147.97 -2.35 255.71 o 10 0 0 103954.21 106734.41 771.07 o 11 0 0 42.67 -12.55 266.46 o 12 0 0 26359.39 25533.83 541.29 o 13 0 0 1181.27 1246.81 352.01 o 14 0 0 1406.55 1685.98 388.58 o 15 0 0 640.77 610.51 437.49 o 16 0 0 127.97 60.11 417.24 o 17 0 0 668.64 649.40 548.84 o 18 0 0 44.87 -8.34 467.54 o 19 0 0 7562.56 7681.35 618.03 o 20 0 0 5277.65 5645.81 677.92 o 21 0 0 976.01 893.90 599.69 o 22 0 0 3514.97 3856.43 802.66 o 23 0 0 224.13 172.07 709.42 o 2 1 0 659.52 599.42 42.38 o 3 1 0 4963.82 4692.35 88.38 o 4 1 0 254.68 310.64 111.36 o 5 1 0 756.23 968.60 120.10 o 6 1 0 2.80 -35.20 129.03 o 7 1 0 2550.45 2605.64 159.97 o 8 1 0 1549.57 1755.04 164.22 o 9 1 0 961.92 862.11 164.89 o 10 1 0 482.12 465.51 181.45 o 11 1 0 2941.21 2858.30 244.99 o 12 1 0 422.83 503.39 219.10 o 13 1 0 605.22 923.37 287.15 o 14 1 0 206.44 89.53 262.62 o 15 1 0 29.61 -59.95 287.01 o 16 1 0 287.49 152.92 298.91 o 17 1 0 1860.48 1741.27 359.02 o 18 1 0 726.09 626.21 357.42 o 19 1 0 106.54 53.31 369.00 o 20 1 0 27.48 72.52 390.26 o 21 1 0 51.95 -1.31 437.43 o 22 1 0 1.27 -87.84 445.67 o 23 1 0 122.78 218.40 571.65 o 0 2 0 85864.47 87971.13 434.47 o 1 2 0 22796.43 23420.44 213.14 o 2 2 0 31094.08 30751.94 166.56 o 3 2 0 82983.36 85248.25 399.96 o 4 2 0 2411.66 2524.04 108.74 o 5 2 0 1257.41 1267.69 102.98 o 6 2 0 575.53 457.12 117.91 o 7 2 0 16015.07 16264.30 197.50 o 8 2 0 2016.07 1830.21 154.84 o 9 2 0 10097.07 9806.50 238.62 o 10 2 0 9089.93 9107.43 255.24 o 11 2 0 40.47 24.26 232.56 o 12 2 0 11184.14 11621.08 296.40 o 13 2 0 1428.69 1435.47 255.47 o 14 2 0 861.38 894.57 310.19 o 15 2 0 837.42 958.50 291.09 o 16 2 0 817.89 905.55 337.23 o 17 2 0 1084.43 1104.54 360.60 o 18 2 0 0.60 29.15 344.71 o 19 2 0 3090.79 3157.47 484.23 o 20 2 0 2069.67 1840.39 407.10 o 21 2 0 858.40 911.06 548.40 o 22 2 0 1956.53 1694.83 416.16 o 23 2 0 310.60 248.65 509.92 o 1 3 0 10202.01 10117.14 149.66 o 2 3 0 243.51 220.87 86.73 o 3 3 0 9437.65 8954.50 133.67 o 4 3 0 1043.94 1016.67 103.37 o 5 3 0 11244.18 10989.92 158.62 o 6 3 0 232.94 346.28 118.29 o 7 3 0 6159.71 6020.87 173.58 o 8 3 0 89.30 79.56 139.40 o 9 3 0 3752.64 3724.10 192.02 o 10 3 0 1748.37 1721.21 206.79 o 11 3 0 8168.06 8169.67 251.28 o 12 3 0 26.49 -179.00 263.27 o 13 3 0 1760.11 2180.53 249.66 o 14 3 0 528.40 464.67 241.42 o 15 3 0 3176.37 3268.49 301.68 o 16 3 0 324.08 346.82 342.03 o 17 3 0 2316.21 1846.21 336.41 o 18 3 0 19.29 -113.04 330.62 o 19 3 0 449.33 644.77 348.22 o 20 3 0 97.27 -44.35 364.96 o 21 3 0 19.97 -67.78 464.95 o 22 3 0 47.82 -170.41 469.85 o 0 4 0 3663.79 3551.04 226.03 o 1 4 0 937.36 1054.30 118.58 o 2 4 0 938.58 924.17 128.64 o 3 4 0 3053.29 2900.78 134.89 o 4 4 0 4059.03 3955.60 277.19 o 5 4 0 873.45 871.94 138.93 o 6 4 0 11703.05 11834.86 234.07 o 7 4 0 2037.21 2047.38 162.22 o 8 4 0 2096.08 2090.26 197.78 o 9 4 0 3330.55 3418.13 198.26 o 10 4 0 962.82 1106.84 204.72 o 11 4 0 53.59 72.25 198.50 o 12 4 0 826.19 1004.14 235.15 o 13 4 0 785.40 971.14 268.38 o 14 4 0 127.38 78.66 246.99 o 15 4 0 1007.50 1110.40 302.03 o 16 4 0 2114.03 2098.48 424.95 o 17 4 0 82.47 27.54 336.03 o 18 4 0 605.25 712.89 368.25 o 19 4 0 822.67 1163.80 458.81 o 20 4 0 184.10 309.18 412.09 o 21 4 0 12.84 162.70 438.05 o 1 5 0 42.76 92.74 130.52 o 2 5 0 2452.44 2514.82 153.85 o 3 5 0 5052.28 5156.17 191.91 o 4 5 0 383.06 338.62 147.47 o 5 5 0 2824.42 3029.60 174.46 o 6 5 0 0.07 38.95 184.19 o 7 5 0 2855.49 3083.12 210.72 o 8 5 0 86.76 152.62 212.01 o 9 5 0 5.16 17.50 219.01 o 10 5 0 35.74 70.82 216.86 o 11 5 0 285.87 280.42 242.70 o 12 5 0 1274.10 1320.75 241.29 o 13 5 0 945.64 795.41 303.85 o 14 5 0 204.93 174.55 282.52 o 15 5 0 1577.20 1638.00 341.43 o 16 5 0 144.24 40.40 300.92 o 17 5 0 1483.15 1204.53 358.74 o 18 5 0 10.41 212.29 376.11 o 19 5 0 68.86 234.86 404.81 o 20 5 0 3.21 56.25 455.74 o 0 6 0 18.15 59.85 218.64 o 1 6 0 145.03 175.55 178.25 o 2 6 0 42.07 -47.13 159.07 o 3 6 0 2375.22 2399.23 202.27 o 4 6 0 5000.27 5359.72 239.40 o 5 6 0 275.28 347.81 198.88 o 6 6 0 6460.01 6887.45 224.66 o 7 6 0 1291.51 1362.83 248.20 o 8 6 0 3062.58 3241.29 261.09 o 9 6 0 445.39 313.52 272.29 o 10 6 0 0.96 -6.90 230.02 o 11 6 0 75.81 -11.32 275.19 o 12 6 0 112.07 -3.99 281.02 o 13 6 0 1672.70 1628.11 349.57 o 14 6 0 1380.35 1536.95 313.98 o 15 6 0 853.68 647.88 376.76 o 16 6 0 1827.68 2089.43 367.83 o 17 6 0 45.29 221.97 387.52 o 18 6 0 1516.53 1224.74 409.15 o 1 7 0 707.81 643.80 199.56 o 2 7 0 1166.24 998.46 189.34 o 3 7 0 0.02 -19.94 219.56 o 4 7 0 179.19 177.65 237.38 o 5 7 0 410.09 435.62 209.66 o 6 7 0 2.99 28.39 231.05 o 7 7 0 20.08 -14.62 258.00 o 8 7 0 457.38 503.40 248.77 o 9 7 0 426.42 277.93 315.56 o 10 7 0 60.08 89.04 325.54 o 11 7 0 202.23 221.57 318.35 o 12 7 0 244.59 153.32 352.46 o 13 7 0 10.20 -17.08 365.89 o 14 7 0 319.64 388.85 367.41 o 15 7 0 142.94 247.27 387.32 o 16 7 0 6.48 -3.91 410.16 o 0 8 0 0.01 82.61 284.35 o 1 8 0 642.14 663.16 236.46 o 2 8 0 82.31 83.37 232.58 o 3 8 0 335.23 356.72 252.76 o 4 8 0 1669.41 1500.63 260.32 o 5 8 0 81.03 64.77 230.89 o 6 8 0 3174.45 3163.48 436.48 o 7 8 0 37.41 100.90 317.41 o 8 8 0 223.91 103.42 335.42 o 9 8 0 234.10 191.37 313.93 o 10 8 0 133.27 51.89 361.09 o 11 8 0 0.67 185.98 333.92 o 12 8 0 25.54 90.67 345.18 o 13 8 0 262.85 570.48 425.73 o 1 9 0 737.17 628.77 329.70 o 2 9 0 365.32 289.03 248.61 o 3 9 0 324.40 181.43 231.55 o 4 9 0 149.71 247.00 333.19 o 5 9 0 19.34 90.59 252.48 o 6 9 0 39.93 71.52 285.50 o 7 9 0 376.15 182.92 345.23 o 8 9 0 514.78 563.81 384.77 o 9 9 0 421.77 168.31 395.84 o -24 1 1 162.15 100.82 545.17 o -23 1 1 404.74 400.35 468.30 o -22 1 1 42.74 158.20 557.02 o -21 1 1 285.72 384.60 401.05 o -20 1 1 1404.14 1306.90 485.52 o -19 1 1 343.52 408.96 361.42 o -18 1 1 3622.30 3447.72 419.81 o -17 1 1 109.85 38.08 300.31 o -16 1 1 7113.65 7499.72 394.92 o -15 1 1 1619.44 1924.71 285.43 o -14 1 1 4190.93 4198.35 286.25 o -13 1 1 10336.04 10276.71 317.12 o -12 1 1 281.39 282.88 207.60 o -11 1 1 482.57 605.38 189.50 o -10 1 1 666.97 822.04 188.70 o -9 1 1 20075.94 19876.25 260.37 o -8 1 1 6734.63 6239.66 197.96 o -7 1 1 15507.13 15436.16 211.39 o -6 1 1 59767.16 58653.48 593.98 o -5 1 1 11991.29 11766.14 157.02 o -4 1 1 16621.64 16240.29 132.17 o -3 1 1 37683.09 37002.09 145.35 o -2 1 1 4158.56 4068.49 55.71 o 1 1 1 54301.32 56607.10 201.66 o 2 1 1 17726.07 17955.02 132.34 o 3 1 1 23505.44 22547.61 163.97 o 4 1 1 59199.13 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273.63 315.23 380.88 o 17 5 1 1140.22 1265.81 389.70 o 18 5 1 1.13 21.40 354.37 o 19 5 1 1188.54 1337.03 391.92 o 20 5 1 411.16 278.86 468.73 o -19 6 1 6.87 -108.01 400.19 o -18 6 1 28.99 133.69 397.67 o -17 6 1 33.95 166.31 440.55 o -16 6 1 0.61 -20.25 328.41 o -15 6 1 9.01 34.68 321.69 o -14 6 1 456.83 553.41 318.06 o -13 6 1 420.08 255.96 310.00 o -12 6 1 199.06 191.13 273.02 o -11 6 1 1463.54 1559.70 263.81 o -10 6 1 347.24 358.46 263.73 o -9 6 1 201.38 233.21 255.19 o -8 6 1 2813.22 2751.90 284.50 o -7 6 1 3.32 -5.91 181.48 o -6 6 1 204.73 104.67 178.82 o -5 6 1 1.30 20.99 183.04 o -4 6 1 534.23 608.79 174.26 o -3 6 1 279.46 253.03 168.20 o -2 6 1 804.19 870.20 173.32 o -1 6 1 4101.87 4381.71 190.33 o 0 6 1 6.34 0.91 180.32 o 1 6 1 209.31 329.18 166.68 o 2 6 1 3377.97 3226.85 189.15 o 3 6 1 86.33 14.68 160.90 o 4 6 1 97.70 89.38 192.94 o 5 6 1 95.35 96.38 184.99 o 6 6 1 1567.24 1534.54 232.89 o 7 6 1 17.71 35.38 233.87 o 8 6 1 373.54 477.82 243.19 o 9 6 1 865.69 966.58 244.57 o 10 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371.41 o -12 1 32 0.33 86.15 501.34 o