#------------------------------------------------------------------------------ #$Date: 2012-09-11 12:26:43 +0300 (Tue, 11 Sep 2012) $ #$Revision: 66590 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/40/2234072.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_2234072_Fobs loop_ _publ_author_name 'Wang, Huimin' 'Gu, Xiaojun' 'Zhang, Bingbing' 'Su, Haiquan' 'Hu, Ming' _publ_section_title ; (2,2'-Bipyridine-6,6'-dicarboxylato-\k^3^N,N',O^6^)(6'-carboxy-2,2'-bipyridine-6-carboxylato-\k^3^N,N',O^6^)rhodium(III) ; _journal_coeditor_code ZQ2151 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m290 _journal_page_last m291 _journal_volume 68 _journal_year 2012 _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 100.696 _cell_angle_gamma 90.000 _cell_length_a 9.3308 _cell_length_b 13.6186 _cell_length_c 16.9974 _exptl_crystal_F_000 1742.00 _reflns_d_resolution_high 0.7493 _[local]_cod_data_source_file zq2151Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' wanghuimin100318s_0m in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 350.95 _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 21352.48 20702.54 545.16 o 2 0 0 333.12 407.97 7.99 o 3 0 0 162.91 138.41 18.43 o 4 0 0 9714.99 9710.42 104.57 o 5 0 0 1254.37 1280.06 22.21 o 6 0 0 4507.39 4719.98 58.98 o 7 0 0 2135.17 2143.19 35.00 o 8 0 0 275.30 247.74 24.50 o 9 0 0 686.93 638.79 36.14 o 10 0 0 1355.92 1253.99 51.90 o 11 0 0 24.71 15.54 16.59 o 12 0 0 738.94 810.48 47.61 o 1 1 0 71074.48 62800.86 1879.15 o 2 1 0 319.95 269.92 7.37 o 3 1 0 35.29 37.36 2.42 o 4 1 0 7678.38 7554.88 107.11 o 5 1 0 10804.81 11070.19 122.40 o 6 1 0 582.28 587.26 10.95 o 7 1 0 1919.87 1885.59 22.72 o 8 1 0 1773.60 1740.45 28.46 o 9 1 0 53.24 64.57 12.37 o 10 1 0 1257.08 1241.47 36.72 o 11 1 0 2235.87 2184.01 52.17 o 12 1 0 255.03 269.72 23.56 o 0 2 0 32473.34 33984.24 468.95 o 1 2 0 6252.26 6617.96 49.66 o 2 2 0 650.83 796.52 11.13 o 3 2 0 12666.05 12798.30 79.46 o 4 2 0 3324.85 3282.62 28.22 o 5 2 0 2586.16 2800.00 26.42 o 6 2 0 8571.09 8531.72 67.13 o 7 2 0 7167.75 7201.40 72.60 o 8 2 0 0.42 -0.67 5.20 o 9 2 0 2247.97 2142.07 34.49 o 10 2 0 2538.12 2555.40 54.10 o 11 2 0 169.62 140.32 17.21 o 12 2 0 659.46 622.81 63.08 o 1 3 0 9995.23 9684.12 78.04 o 2 3 0 6690.04 6590.39 54.77 o 3 3 0 899.04 1007.86 14.93 o 4 3 0 10232.19 10383.69 95.54 o 5 3 0 6890.03 6639.10 61.91 o 6 3 0 740.02 726.69 11.00 o 7 3 0 2905.70 2944.68 38.78 o 8 3 0 2859.22 2750.75 38.97 o 9 3 0 1346.08 1370.08 27.55 o 10 3 0 1596.50 1664.50 42.34 o 11 3 0 3039.89 3015.84 97.83 o 12 3 0 471.19 516.34 28.54 o 0 4 0 30018.97 29097.76 416.70 o 1 4 0 7169.49 7271.12 74.04 o 2 4 0 7.80 12.02 3.68 o 3 4 0 10157.29 10116.75 87.08 o 4 4 0 1267.22 1156.24 22.73 o 5 4 0 933.83 945.94 17.61 o 6 4 0 8145.61 8215.92 79.48 o 7 4 0 3814.89 3757.74 46.14 o 8 4 0 52.28 52.54 7.54 o 9 4 0 942.28 991.90 38.80 o 10 4 0 3221.15 3255.08 111.66 o 11 4 0 102.98 98.27 15.35 o 1 5 0 7976.67 7692.97 65.68 o 2 5 0 4812.01 4726.03 40.32 o 3 5 0 1077.32 1146.26 9.04 o 4 5 0 13820.69 14124.77 120.92 o 5 5 0 12452.08 12890.66 113.85 o 6 5 0 3336.00 3510.47 52.19 o 7 5 0 734.36 715.31 20.07 o 8 5 0 3209.78 3107.56 43.15 o 9 5 0 664.97 676.43 20.11 o 10 5 0 527.32 547.13 16.42 o 11 5 0 1023.97 1087.88 37.28 o 0 6 0 32757.22 32544.83 442.55 o 1 6 0 325.68 496.32 9.58 o 2 6 0 1204.46 1095.50 12.60 o 3 6 0 6301.35 6260.34 57.13 o 4 6 0 787.94 775.18 15.52 o 5 6 0 50.48 32.91 7.19 o 6 6 0 3366.66 3268.14 41.44 o 7 6 0 2610.25 2520.35 56.15 o 8 6 0 128.76 119.05 9.99 o 9 6 0 1195.25 1143.13 26.30 o 10 6 0 1541.68 1532.44 27.30 o 11 6 0 25.42 15.53 11.55 o 1 7 0 22954.11 23605.14 189.71 o 2 7 0 3018.81 2772.40 25.57 o 3 7 0 278.76 286.64 7.16 o 4 7 0 2104.11 2060.39 28.29 o 5 7 0 5767.82 5576.14 59.14 o 6 7 0 1643.43 1636.79 27.52 o 7 7 0 756.35 704.51 18.80 o 8 7 0 1261.31 1247.60 26.33 o 9 7 0 108.49 115.52 11.23 o 10 7 0 394.93 423.85 15.18 o 11 7 0 1727.76 1759.24 47.46 o 0 8 0 22524.81 24613.27 344.22 o 1 8 0 917.94 910.55 15.29 o 2 8 0 2044.08 1979.46 20.96 o 3 8 0 3001.86 3004.49 27.74 o 4 8 0 2263.94 2279.33 60.22 o 5 8 0 823.37 829.28 18.43 o 6 8 0 3022.79 2953.94 40.18 o 7 8 0 2009.64 2008.43 33.32 o 8 8 0 7.31 -1.72 5.58 o 9 8 0 490.49 499.21 23.09 o 10 8 0 124.38 129.81 10.53 o 1 9 0 10488.07 10584.76 93.72 o 2 9 0 6884.46 6963.29 56.45 o 3 9 0 447.54 462.36 9.13 o 4 9 0 3518.34 3480.33 52.34 o 5 9 0 2869.07 2794.73 46.92 o 6 9 0 296.87 284.79 12.56 o 7 9 0 133.49 141.81 10.65 o 8 9 0 454.65 477.73 17.47 o 9 9 0 163.32 173.54 13.13 o 10 9 0 447.67 456.95 16.36 o 0 10 0 10577.18 10772.32 167.26 o 1 10 0 1356.63 1365.77 18.59 o 2 10 0 536.17 548.22 11.05 o 3 10 0 3581.60 3549.66 37.14 o 4 10 0 266.56 259.97 13.43 o 5 10 0 2450.84 2333.73 90.51 o 6 10 0 1622.79 1510.91 46.49 o 7 10 0 1610.56 1516.48 29.51 o 8 10 0 31.12 13.11 13.91 o 9 10 0 550.23 561.31 17.47 o 10 10 0 347.09 358.66 15.55 o 1 11 0 196.97 213.07 8.42 o 2 11 0 1099.12 1112.52 14.92 o 3 11 0 51.06 50.82 11.30 o 4 11 0 3776.06 3601.44 126.78 o 5 11 0 1264.44 1206.66 64.40 o 6 11 0 903.75 878.93 33.99 o 7 11 0 499.31 458.14 21.13 o 8 11 0 1245.67 1238.08 40.12 o 9 11 0 2.72 2.19 6.62 o 0 12 0 57.91 57.26 8.17 o 1 12 0 1156.93 1106.54 18.30 o 2 12 0 43.23 43.35 5.47 o 3 12 0 1800.48 1865.99 37.11 o 4 12 0 37.34 25.38 11.55 o 5 12 0 1.52 -2.22 8.38 o 6 12 0 2563.03 2480.70 83.34 o 7 12 0 1945.11 1866.68 43.45 o 8 12 0 16.01 7.59 7.09 o 9 12 0 635.54 656.36 22.77 o 1 13 0 782.35 858.09 14.85 o 2 13 0 2520.94 2512.71 44.79 o 3 13 0 9.10 5.65 6.33 o 4 13 0 180.90 157.62 20.01 o 5 13 0 387.55 372.46 18.23 o 6 13 0 320.57 320.69 18.53 o 7 13 0 72.89 82.78 10.14 o 8 13 0 274.97 241.56 20.55 o 0 14 0 1522.27 1609.30 28.15 o 1 14 0 1840.58 1768.83 20.82 o 2 14 0 111.15 127.41 13.77 o 3 14 0 547.67 583.12 21.54 o 4 14 0 42.68 42.79 8.92 o 5 14 0 6.92 -1.67 6.83 o 6 14 0 355.60 330.67 15.78 o 7 14 0 108.11 101.95 11.29 o 1 15 0 393.53 405.14 11.41 o 2 15 0 447.36 431.35 19.93 o 3 15 0 113.17 111.16 10.20 o 4 15 0 161.48 167.06 12.32 o 5 15 0 267.72 298.83 14.97 o 6 15 0 312.72 311.08 16.27 o 0 16 0 723.12 827.00 21.33 o 1 16 0 104.21 89.83 9.39 o 2 16 0 25.91 23.03 6.79 o 3 16 0 19.02 17.24 6.44 o 4 16 0 16.90 20.02 7.54 o 5 16 0 14.09 7.66 10.21 o 1 17 0 371.04 402.14 20.24 o 2 17 0 431.00 465.87 18.23 o 3 17 0 15.94 17.71 9.35 o 4 17 0 122.16 124.00 15.00 o 1 18 0 300.40 343.85 29.99 o -12 1 1 25.84 13.70 21.95 o -11 1 1 10.66 17.39 11.82 o -10 1 1 195.75 197.50 17.99 o -9 1 1 57.59 62.65 16.04 o -8 1 1 0.08 -4.42 4.42 o -7 1 1 300.10 347.97 15.16 o -6 1 1 667.04 700.53 11.99 o -5 1 1 605.79 643.24 10.49 o -4 1 1 845.43 881.74 11.26 o -3 1 1 2986.64 3177.72 29.60 o -2 1 1 809.99 864.07 8.87 o -1 1 1 2505.42 2674.50 19.24 o 0 1 1 1283.89 1297.04 10.22 o 1 1 1 1389.35 1462.36 9.62 o 2 1 1 164.33 162.51 8.89 o 3 1 1 273.49 286.35 6.17 o 4 1 1 1352.28 1525.85 14.08 o 5 1 1 34.41 34.74 3.18 o 6 1 1 130.48 170.24 5.83 o 7 1 1 119.66 123.84 4.94 o 8 1 1 279.02 287.51 10.21 o 9 1 1 167.68 149.46 15.43 o 10 1 1 137.07 135.23 16.58 o 11 1 1 0.85 -9.82 9.82 o 12 1 1 24.11 37.11 13.64 o -12 2 1 82.32 77.83 15.95 o -11 2 1 82.10 73.85 14.92 o -10 2 1 12.81 39.56 11.62 o -9 2 1 30.48 27.14 6.70 o -8 2 1 43.22 44.10 12.90 o -7 2 1 353.42 363.77 11.72 o -6 2 1 469.25 462.87 10.38 o -5 2 1 189.77 202.47 5.91 o -4 2 1 33.85 37.45 2.67 o -3 2 1 3.44 7.64 5.10 o -2 2 1 952.59 1007.96 10.50 o -1 2 1 253.12 226.63 3.43 o 0 2 1 1457.41 1652.59 15.68 o 1 2 1 5715.69 5771.90 39.42 o 2 2 1 458.73 491.68 4.84 o 3 2 1 4.64 11.65 1.20 o 4 2 1 2405.41 2449.27 19.40 o 5 2 1 311.04 330.13 5.94 o 6 2 1 40.60 53.10 3.43 o 7 2 1 123.13 117.59 8.88 o 8 2 1 44.73 36.85 7.74 o 9 2 1 458.69 424.03 21.29 o 10 2 1 9.83 3.07 9.86 o 11 2 1 0.20 -12.19 12.19 o 12 2 1 6.98 9.15 12.01 o -12 3 1 270.44 284.11 33.09 o -11 3 1 0.67 3.64 10.62 o -10 3 1 20.01 18.67 10.89 o -9 3 1 34.99 23.81 7.08 o -8 3 1 22.28 33.84 10.24 o -7 3 1 314.23 312.61 12.03 o -6 3 1 142.50 140.63 9.10 o -5 3 1 522.02 548.72 8.66 o -4 3 1 18.36 19.61 1.46 o -3 3 1 100.07 133.79 3.04 o -2 3 1 5130.59 5339.27 35.19 o -1 3 1 1.35 8.03 3.63 o 0 3 1 1877.93 2076.58 20.17 o 1 3 1 602.93 606.29 10.91 o 2 3 1 72.25 69.48 3.88 o 3 3 1 379.50 362.04 8.84 o 4 3 1 177.35 186.47 8.08 o 5 3 1 83.05 134.74 4.39 o 6 3 1 458.45 471.21 8.76 o 7 3 1 287.80 329.82 12.67 o 8 3 1 3.45 12.20 4.55 o 9 3 1 1.34 -0.17 4.82 o 10 3 1 0.94 7.48 10.43 o 11 3 1 20.00 24.14 12.04 o -12 4 1 123.01 97.47 16.57 o -11 4 1 243.47 254.84 21.41 o -10 4 1 18.99 18.29 7.86 o -9 4 1 321.91 307.75 14.05 o -8 4 1 257.08 243.77 12.64 o -7 4 1 11.09 5.70 5.67 o -6 4 1 2969.18 2982.62 37.42 o -5 4 1 2539.49 2583.62 32.07 o -4 4 1 1.32 -1.35 2.72 o -3 4 1 626.81 578.08 6.99 o -2 4 1 3418.81 3488.28 24.95 o -1 4 1 821.38 899.84 8.87 o 0 4 1 894.04 989.21 26.54 o 1 4 1 1980.85 2040.96 20.79 o 2 4 1 1406.29 1443.73 15.92 o 3 4 1 1044.59 1024.21 15.93 o 4 4 1 1859.92 2243.95 29.58 o 5 4 1 453.25 439.20 14.99 o 6 4 1 77.03 66.66 7.04 o 7 4 1 562.38 620.30 22.30 o 8 4 1 1025.94 1008.88 22.57 o 9 4 1 5.24 -1.36 7.64 o 10 4 1 55.59 51.67 12.72 o 11 4 1 299.33 264.38 21.88 o -11 5 1 0.17 17.92 11.35 o -10 5 1 2.03 -6.58 9.35 o -9 5 1 781.31 754.44 20.86 o -8 5 1 50.35 67.81 8.17 o -7 5 1 253.19 235.35 11.46 o -6 5 1 237.91 215.08 11.93 o -5 5 1 255.72 276.70 10.48 o -4 5 1 3761.42 3991.83 42.47 o -3 5 1 2269.15 2216.08 17.96 o -2 5 1 1125.83 1226.52 13.02 o -1 5 1 7.46 13.12 2.32 o 0 5 1 27.04 28.35 3.29 o 1 5 1 268.01 292.19 6.60 o 2 5 1 6233.94 6430.39 56.35 o 3 5 1 2244.56 2340.61 27.88 o 4 5 1 23.43 30.22 4.48 o 5 5 1 610.65 598.18 14.82 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1 706.73 713.51 16.49 o -4 7 1 8749.63 8786.61 59.35 o -3 7 1 1018.72 1129.73 13.52 o -2 7 1 21.29 16.59 2.39 o -1 7 1 1853.83 1595.64 17.83 o 0 7 1 4952.21 5042.09 91.97 o 1 7 1 474.79 544.64 10.77 o 2 7 1 4405.71 4583.44 44.51 o 3 7 1 3888.16 3870.43 40.76 o 4 7 1 53.23 62.55 9.33 o 5 7 1 415.55 424.94 13.09 o 6 7 1 3237.98 3279.19 84.28 o 7 7 1 47.89 37.67 6.76 o 8 7 1 392.23 377.55 24.90 o 9 7 1 729.58 709.54 18.24 o 10 7 1 360.87 375.52 14.92 o 11 7 1 42.50 63.40 13.93 o -11 8 1 351.11 354.56 15.61 o -10 8 1 34.31 30.68 8.64 o -9 8 1 880.00 886.01 23.72 o -8 8 1 2260.20 2204.94 41.44 o -7 8 1 144.99 160.41 13.76 o -6 8 1 133.55 131.50 12.17 o -5 8 1 2723.26 2644.80 35.63 o -4 8 1 1019.39 949.60 22.98 o -3 8 1 116.58 110.28 4.81 o -2 8 1 3125.70 2930.68 28.05 o -1 8 1 334.10 296.76 8.79 o 0 8 1 16.31 41.93 5.27 o 1 8 1 792.13 776.82 13.82 o 2 8 1 1394.63 1438.03 20.06 o 3 8 1 392.40 394.45 7.68 o 4 8 1 1692.81 1623.04 31.24 o 5 8 1 189.46 190.12 16.87 o 6 8 1 8.30 5.29 5.08 o 7 8 1 521.82 564.43 17.34 o 8 8 1 154.57 158.18 10.01 o 9 8 1 165.43 146.75 10.35 o 10 8 1 915.65 876.61 21.88 o -10 9 1 445.11 459.89 23.76 o -9 9 1 757.08 761.87 25.38 o -8 9 1 62.09 56.55 8.64 o -7 9 1 1539.48 1474.74 41.39 o -6 9 1 623.93 590.87 16.97 o -5 9 1 110.94 106.50 15.20 o -4 9 1 735.28 755.62 21.18 o -3 9 1 703.46 649.56 11.02 o -2 9 1 60.35 80.51 5.58 o -1 9 1 8188.21 8362.61 66.44 o 0 9 1 2079.05 2009.91 26.50 o 1 9 1 263.24 273.01 14.57 o 2 9 1 4444.19 4413.87 45.66 o 3 9 1 6457.77 6502.19 52.73 o 4 9 1 6.31 -2.49 7.17 o 5 9 1 1012.48 1026.56 26.11 o 6 9 1 2832.48 2721.54 44.09 o 7 9 1 194.46 188.07 12.22 o 8 9 1 161.97 185.26 11.00 o 9 9 1 816.14 799.53 20.17 o 10 9 1 232.08 228.00 12.68 o -10 10 1 52.47 47.15 9.52 o -9 10 1 189.36 182.61 13.77 o -8 10 1 692.05 717.26 21.30 o -7 10 1 225.43 200.43 12.54 o -6 10 1 596.97 634.05 22.16 o -5 10 1 1029.83 1050.82 45.70 o -4 10 1 18.19 19.94 5.68 o -3 10 1 289.88 302.54 8.15 o -2 10 1 3822.80 3852.07 42.60 o -1 10 1 3956.28 3981.95 38.02 o 0 10 1 49.02 34.52 4.11 o 1 10 1 7274.22 7457.54 74.99 o 2 10 1 728.07 736.72 12.75 o 3 10 1 2916.20 2896.58 45.79 o 4 10 1 929.32 982.22 25.04 o 5 10 1 2612.60 2536.03 70.20 o 6 10 1 19.15 19.44 7.44 o 7 10 1 614.55 600.26 23.27 o 8 10 1 365.33 355.20 13.76 o 9 10 1 19.38 17.75 6.36 o 10 10 1 73.58 62.73 7.68 o -9 11 1 539.98 561.12 20.41 o -8 11 1 335.24 334.50 19.44 o -7 11 1 1392.71 1310.05 34.92 o -6 11 1 1675.36 1667.68 40.72 o -5 11 1 0.13 -2.54 5.32 o -4 11 1 1874.66 1830.21 45.88 o -3 11 1 180.35 145.94 11.39 o -2 11 1 449.57 474.76 13.91 o -1 11 1 6755.97 6901.42 59.31 o 0 11 1 10541.91 10803.49 85.37 o 1 11 1 308.84 322.74 10.48 o 2 11 1 3371.86 3494.24 39.23 o 3 11 1 3012.73 3061.51 48.92 o 4 11 1 167.88 181.73 12.68 o 5 11 1 111.69 93.57 10.56 o 6 11 1 1538.83 1522.05 47.42 o 7 11 1 163.56 147.00 11.79 o 8 11 1 642.18 694.09 22.16 o 9 11 1 346.00 385.16 20.61 o -9 12 1 319.91 316.73 21.94 o -8 12 1 1682.99 1669.86 45.70 o -7 12 1 24.76 23.67 9.26 o -6 12 1 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