#------------------------------------------------------------------------------ #$Date: 2009-05-13 10:52:48 +0300 (Wed, 13 May 2009) $ #$Revision: 717 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2221275.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_2221275_Fobs loop_ _publ_author_name 'An, Zhe' 'Cui, Rui-Hai' 'Zhou, Ru-Jin' _publ_section_title ; Bis(\m-biphenyl-2,2'-dicarboxylato)bis[(2,2'-bipyridine)copper(II)] ; _journal_coeditor_code BI2358 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m412 _journal_volume 65 _journal_year 2009 _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 103.020 _cell_angle_gamma 90.000 _cell_length_a 11.2200 _cell_length_b 13.3500 _cell_length_c 13.4000 _exptl_crystal_F_000 940.00 _reflns_d_resolution_high 0.8256 _[local]_cod_data_source_file bi2358Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' z in P2(1)/n' _shelx_refln_list_code 4 _shelx_F_calc_maximum 263.71 _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 31248.28 31737.26 335.60 o 4 0 0 631.52 661.74 18.04 o 6 0 0 6550.30 6873.52 105.31 o 8 0 0 644.82 593.39 16.13 o 10 0 0 557.47 654.12 30.38 o 12 0 0 365.83 411.23 29.49 o 1 1 0 2766.91 2962.13 35.69 o 2 1 0 243.24 231.61 5.06 o 3 1 0 25613.87 26347.33 182.28 o 4 1 0 422.37 288.08 8.63 o 5 1 0 6817.09 7076.15 38.68 o 6 1 0 5571.40 5489.71 51.64 o 7 1 0 1126.45 1192.97 12.73 o 8 1 0 2.84 5.03 6.24 o 9 1 0 16.12 24.96 5.95 o 10 1 0 6.89 10.74 5.96 o 11 1 0 68.10 64.95 12.85 o 12 1 0 634.12 605.47 23.78 o 13 1 0 184.73 188.64 16.76 o 0 2 0 3321.25 3715.28 43.29 o 1 2 0 1548.03 1631.88 16.27 o 2 2 0 22.95 17.90 3.66 o 3 2 0 4161.42 4109.17 25.84 o 4 2 0 2523.51 2549.62 16.90 o 5 2 0 0.29 -1.51 2.07 o 6 2 0 257.18 283.83 6.28 o 7 2 0 2772.54 2758.62 26.36 o 8 2 0 77.74 68.25 6.71 o 9 2 0 2035.19 1971.18 26.77 o 10 2 0 52.88 69.34 8.01 o 11 2 0 807.61 740.86 18.73 o 12 2 0 3.62 6.10 9.62 o 13 2 0 35.41 12.38 13.70 o 1 3 0 5594.17 5693.42 38.66 o 2 3 0 2.84 2.80 2.66 o 3 3 0 14.95 34.23 3.52 o 4 3 0 1416.31 1462.90 12.66 o 5 3 0 7948.52 7895.54 43.08 o 6 3 0 1221.18 1308.12 12.70 o 7 3 0 1208.19 1176.20 15.78 o 8 3 0 38.92 35.64 5.27 o 9 3 0 1.46 8.72 5.73 o 10 3 0 99.48 83.67 8.51 o 11 3 0 2.05 -3.66 6.83 o 12 3 0 2.71 17.04 10.50 o 13 3 0 568.54 567.02 25.51 o 0 4 0 2616.24 2554.90 25.86 o 1 4 0 572.65 525.68 6.84 o 2 4 0 2316.61 2264.74 20.22 o 3 4 0 502.99 474.90 9.49 o 4 4 0 1089.63 1123.15 15.39 o 5 4 0 1939.12 2098.01 23.22 o 6 4 0 31.02 27.92 4.21 o 7 4 0 556.32 529.05 14.09 o 8 4 0 531.32 532.02 12.39 o 9 4 0 642.98 646.71 16.44 o 10 4 0 529.46 546.99 18.11 o 11 4 0 1629.25 1605.83 27.75 o 12 4 0 1.80 -7.42 7.70 o 1 5 0 918.05 1016.43 10.58 o 2 5 0 83.23 60.22 4.82 o 3 5 0 577.16 633.84 10.70 o 4 5 0 4060.37 3941.22 28.51 o 5 5 0 3442.44 3496.77 39.62 o 6 5 0 1472.37 1344.76 25.75 o 7 5 0 4.62 10.00 7.45 o 8 5 0 1079.50 1080.05 17.21 o 9 5 0 52.34 42.01 6.53 o 10 5 0 455.77 462.70 26.23 o 11 5 0 55.73 58.48 11.86 o 12 5 0 69.30 89.11 10.70 o 0 6 0 14027.22 14335.33 123.50 o 1 6 0 3.76 -0.15 4.49 o 2 6 0 440.98 367.69 6.70 o 3 6 0 1.13 5.46 3.58 o 4 6 0 1591.28 1564.23 24.29 o 5 6 0 380.38 372.23 13.87 o 6 6 0 3.98 5.78 5.42 o 7 6 0 10.57 11.06 6.81 o 8 6 0 429.33 438.02 12.45 o 9 6 0 17.61 19.51 6.37 o 10 6 0 954.09 952.04 26.56 o 11 6 0 44.96 32.10 8.54 o 12 6 0 141.80 159.27 12.74 o 1 7 0 337.74 441.44 8.38 o 2 7 0 3533.06 3679.40 27.26 o 3 7 0 101.42 76.51 4.85 o 4 7 0 3266.38 3459.89 32.82 o 5 7 0 374.69 340.50 14.59 o 6 7 0 1494.91 1452.53 43.13 o 7 7 0 1845.04 1875.46 26.93 o 8 7 0 46.99 40.44 6.88 o 9 7 0 20.98 20.91 6.74 o 10 7 0 18.38 22.94 8.35 o 11 7 0 280.67 282.88 14.52 o 0 8 0 169.84 135.08 8.56 o 1 8 0 6164.46 6463.06 43.57 o 2 8 0 0.55 0.11 3.19 o 3 8 0 1680.37 1671.46 22.07 o 4 8 0 54.74 56.25 6.34 o 5 8 0 87.99 99.94 9.61 o 6 8 0 8.81 13.35 9.49 o 7 8 0 177.92 163.85 12.80 o 8 8 0 280.02 285.60 16.29 o 9 8 0 1649.95 1704.59 29.51 o 10 8 0 11.49 4.20 7.18 o 11 8 0 468.01 449.69 17.88 o 1 9 0 584.31 604.58 13.96 o 2 9 0 837.38 917.32 17.02 o 3 9 0 2208.05 2197.28 27.01 o 4 9 0 519.14 509.67 13.69 o 5 9 0 2370.68 2339.93 73.09 o 6 9 0 116.74 131.61 17.34 o 7 9 0 843.10 903.97 45.09 o 8 9 0 622.04 551.87 21.06 o 9 9 0 88.23 81.31 9.90 o 10 9 0 0.54 1.58 9.44 o 11 9 0 168.77 149.89 15.48 o 0 10 0 3636.78 3637.26 78.73 o 1 10 0 2321.64 2393.21 23.75 o 2 10 0 1771.74 1840.53 36.05 o 3 10 0 779.85 781.04 17.01 o 4 10 0 367.19 353.93 15.95 o 5 10 0 274.67 254.32 31.61 o 6 10 0 6.34 11.79 9.25 o 7 10 0 6.19 31.18 14.46 o 8 10 0 289.76 287.55 47.08 o 9 10 0 159.77 171.32 12.57 o 10 10 0 213.01 208.54 13.73 o 1 11 0 19.76 22.53 6.58 o 2 11 0 674.45 713.31 33.60 o 3 11 0 217.83 240.99 11.51 o 4 11 0 2590.32 2688.98 43.00 o 5 11 0 237.24 205.62 14.65 o 6 11 0 417.23 447.19 20.03 o 7 11 0 93.94 97.02 14.33 o 8 11 0 30.04 26.14 11.98 o 9 11 0 20.87 14.45 8.87 o 0 12 0 1259.88 1181.53 40.44 o 1 12 0 70.64 86.67 8.73 o 2 12 0 1365.26 1367.92 23.97 o 3 12 0 178.92 154.10 10.59 o 4 12 0 2.77 3.33 14.08 o 5 12 0 110.30 112.84 12.65 o 6 12 0 42.31 28.98 15.98 o 7 12 0 645.47 627.51 24.87 o 8 12 0 293.73 276.81 19.27 o 1 13 0 203.34 194.32 15.23 o 2 13 0 48.15 59.39 8.79 o 3 13 0 514.96 505.64 45.63 o 4 13 0 417.63 452.38 20.42 o 5 13 0 857.77 925.43 60.69 o 6 13 0 74.72 55.25 17.21 o 7 13 0 511.49 545.04 24.33 o 0 14 0 128.42 114.80 20.19 o 1 14 0 1698.75 1642.34 63.79 o 2 14 0 5.17 -1.90 12.31 o 3 14 0 306.36 314.58 29.24 o 4 14 0 3.75 5.10 10.80 o 5 14 0 30.09 29.34 11.98 o 6 14 0 22.49 20.87 17.40 o 1 15 0 2.38 -2.25 11.12 o 2 15 0 58.58 87.27 21.52 o 3 15 0 200.12 203.46 26.77 o 4 15 0 22.81 32.77 12.21 o 0 16 0 1045.40 1088.57 47.91 o 1 16 0 269.38 240.22 27.34 o -13 0 1 1084.43 1039.14 44.05 o -11 0 1 831.35 844.79 35.44 o -9 0 1 7.89 8.76 7.47 o -7 0 1 8534.32 9255.10 89.50 o -5 0 1 34820.69 35611.02 213.75 o -3 0 1 1790.95 2259.58 22.25 o -1 0 1 6446.26 6787.21 75.50 o 1 0 1 368.77 480.97 9.56 o 3 0 1 2216.08 2333.42 24.13 o 5 0 1 16726.72 17285.67 134.20 o 7 0 1 2223.61 2079.53 29.11 o 9 0 1 198.06 200.72 11.81 o 11 0 1 0.01 1.46 12.91 o 13 0 1 566.94 489.57 34.36 o -13 1 1 7.21 -0.66 10.22 o -12 1 1 77.35 77.08 12.04 o -11 1 1 777.56 776.51 27.05 o -10 1 1 927.09 893.79 18.41 o -9 1 1 207.51 182.61 11.02 o -8 1 1 2232.96 2193.27 22.61 o -7 1 1 2312.85 2352.85 19.43 o -6 1 1 1718.83 1633.20 19.78 o -5 1 1 361.37 332.25 5.74 o -4 1 1 6804.45 7430.44 38.75 o -3 1 1 3936.10 4055.89 24.89 o -2 1 1 13533.20 14205.82 205.99 o -1 1 1 9440.04 9511.54 57.11 o 0 1 1 14572.83 14851.25 116.03 o 1 1 1 3901.83 4087.10 34.20 o 2 1 1 76.52 91.13 5.27 o 3 1 1 5033.64 5020.77 27.54 o 4 1 1 1423.33 1688.62 13.03 o 5 1 1 7166.66 7802.55 53.40 o 6 1 1 75.94 93.60 4.92 o 7 1 1 472.33 443.67 8.28 o 8 1 1 321.11 341.57 10.17 o 9 1 1 798.40 790.37 27.94 o 10 1 1 152.98 154.25 9.85 o 11 1 1 952.17 981.49 27.54 o 12 1 1 59.52 67.44 12.68 o 13 1 1 488.45 432.29 62.24 o -13 2 1 238.95 276.34 18.66 o -12 2 1 361.48 372.75 20.35 o -11 2 1 12.68 13.73 6.62 o -10 2 1 75.62 80.93 7.89 o -9 2 1 60.95 62.41 6.96 o -8 2 1 21.43 28.89 4.63 o -7 2 1 229.09 242.35 6.94 o -6 2 1 46.68 30.99 2.95 o -5 2 1 1273.24 1206.99 11.04 o -4 2 1 2815.00 2621.21 18.91 o -3 2 1 23.11 13.02 2.58 o -2 2 1 2169.66 2074.24 13.13 o -1 2 1 11561.82 11966.48 78.50 o 0 2 1 6450.42 6678.92 52.75 o 1 2 1 412.84 416.05 6.52 o 2 2 1 9351.52 9523.43 62.02 o 3 2 1 13.68 15.58 2.02 o 4 2 1 3630.19 3542.89 22.14 o 5 2 1 2214.96 2309.30 17.31 o 6 2 1 8414.58 8385.28 47.04 o 7 2 1 627.49 642.95 9.87 o 8 2 1 932.13 914.00 17.53 o 9 2 1 559.70 524.69 14.70 o 10 2 1 91.56 91.20 9.14 o 11 2 1 98.70 67.33 9.04 o 12 2 1 149.37 153.67 15.52 o -13 3 1 3.34 0.68 10.15 o -12 3 1 76.01 85.71 9.69 o -11 3 1 29.27 16.22 7.12 o -10 3 1 832.81 866.72 25.87 o -9 3 1 415.83 381.06 12.88 o -8 3 1 836.71 799.45 13.60 o -7 3 1 530.23 539.19 8.80 o -6 3 1 1897.10 1792.24 15.21 o -5 3 1 1136.00 1271.33 12.59 o -4 3 1 495.36 500.93 10.00 o -3 3 1 572.39 573.81 6.65 o -2 3 1 9.14 6.90 3.64 o -1 3 1 15279.88 15528.39 99.20 o 0 3 1 33249.82 33298.46 175.69 o 1 3 1 3992.15 4054.94 29.41 o 2 3 1 6104.54 6180.89 43.96 o 3 3 1 9.82 4.62 2.27 o 4 3 1 3711.13 3758.64 27.18 o 5 3 1 467.26 537.93 7.63 o 6 3 1 194.07 193.07 5.71 o 7 3 1 4.31 -2.97 4.02 o 8 3 1 700.87 706.92 15.59 o 9 3 1 5.23 6.89 6.14 o 10 3 1 253.33 263.36 12.23 o 11 3 1 38.92 20.56 7.66 o 12 3 1 772.11 783.33 27.36 o -12 4 1 292.02 288.86 14.88 o -11 4 1 134.24 144.12 10.67 o -10 4 1 229.38 232.38 11.63 o -9 4 1 17.77 22.30 5.48 o -8 4 1 30.45 28.77 5.11 o -7 4 1 107.22 108.29 6.06 o -6 4 1 171.53 147.91 5.07 o -5 4 1 2231.46 2188.42 16.57 o -4 4 1 503.07 418.98 6.08 o -3 4 1 368.33 301.73 5.18 o -2 4 1 1868.85 1783.16 14.25 o -1 4 1 47.06 79.80 3.25 o 0 4 1 7981.19 7999.84 46.55 o 1 4 1 1748.45 1765.92 20.50 o 2 4 1 870.63 868.95 8.78 o 3 4 1 2208.53 2276.14 22.86 o 4 4 1 206.76 178.43 8.76 o 5 4 1 599.28 544.97 13.83 o 6 4 1 4285.62 4066.72 32.67 o 7 4 1 2412.61 2319.62 24.01 o 8 4 1 751.22 736.83 14.28 o 9 4 1 1598.18 1512.25 30.14 o 10 4 1 256.66 279.51 12.89 o 11 4 1 0.90 -7.34 7.34 o 12 4 1 57.39 60.91 9.94 o -12 5 1 153.25 148.16 31.80 o -11 5 1 1393.79 1367.12 25.95 o -10 5 1 122.08 138.87 10.02 o -9 5 1 1824.63 1821.58 23.08 o -8 5 1 76.78 70.14 6.27 o -7 5 1 1890.55 1910.40 24.66 o -6 5 1 930.85 891.54 15.78 o -5 5 1 2425.56 2638.31 27.29 o -4 5 1 772.02 871.45 11.63 o -3 5 1 414.18 540.18 7.22 o -2 5 1 1930.80 2140.51 17.10 o -1 5 1 2163.79 2078.32 19.20 o 0 5 1 5520.75 5868.72 36.84 o 1 5 1 8760.32 8788.51 51.80 o 2 5 1 29.98 25.25 2.29 o 3 5 1 11843.45 12286.25 154.19 o 4 5 1 1961.66 2027.68 23.36 o 5 5 1 2786.31 2903.81 30.26 o 6 5 1 12.32 17.03 4.71 o 7 5 1 68.48 73.76 9.08 o 8 5 1 165.74 177.13 13.51 o 9 5 1 1185.63 1204.24 22.53 o 10 5 1 95.55 93.04 18.30 o 11 5 1 74.35 96.39 10.36 o 12 5 1 27.38 15.32 9.05 o -12 6 1 15.46 23.97 10.60 o -11 6 1 933.61 1014.87 22.95 o -10 6 1 5.86 -0.61 7.04 o -9 6 1 853.72 879.72 23.53 o -8 6 1 16.37 21.62 5.47 o -7 6 1 75.91 71.11 12.45 o -6 6 1 1458.90 1593.84 22.17 o -5 6 1 4826.08 4815.12 42.10 o -4 6 1 0.98 0.90 3.38 o -3 6 1 789.34 611.37 8.39 o -2 6 1 561.21 619.84 8.97 o -1 6 1 2178.21 2115.74 18.05 o 0 6 1 5397.23 6070.68 39.14 o 1 6 1 463.97 523.26 10.52 o 2 6 1 1327.15 1577.84 14.42 o 3 6 1 2711.76 2900.89 27.98 o 4 6 1 6.92 -1.41 3.64 o 5 6 1 2088.40 1945.02 42.94 o 6 6 1 58.39 53.18 7.16 o 7 6 1 1204.29 1184.57 18.06 o 8 6 1 339.16 353.69 11.79 o 9 6 1 567.11 575.84 16.41 o 10 6 1 17.68 29.05 8.65 o 11 6 1 5.12 -0.08 10.72 o 12 6 1 26.03 24.34 13.82 o -12 7 1 14.53 20.38 9.26 o -11 7 1 293.31 273.50 14.13 o -10 7 1 45.97 51.03 7.71 o -9 7 1 1107.39 1085.17 19.01 o -8 7 1 77.82 74.17 8.49 o -7 7 1 409.00 386.53 25.64 o -6 7 1 624.12 597.91 30.82 o -5 7 1 147.68 116.28 9.26 o -4 7 1 39.09 48.84 5.17 o -3 7 1 3271.53 3641.80 53.44 o -2 7 1 3483.41 3806.48 28.29 o -1 7 1 3475.67 3574.60 34.58 o 0 7 1 2162.45 2088.00 18.95 o 1 7 1 2933.48 2670.17 22.11 o 2 7 1 4935.96 4792.63 33.35 o 3 7 1 849.65 773.04 16.51 o 4 7 1 346.16 349.28 10.51 o 5 7 1 747.48 707.51 22.62 o 6 7 1 712.61 725.17 20.69 o 7 7 1 545.62 554.18 13.41 o 8 7 1 104.81 109.50 8.25 o 9 7 1 955.65 982.38 18.83 o 10 7 1 437.72 445.61 16.81 o 11 7 1 282.53 303.08 15.15 o -11 8 1 19.45 19.57 8.86 o -10 8 1 465.03 404.46 14.18 o -9 8 1 299.75 305.25 16.93 o -8 8 1 0.67 -7.51 7.51 o -7 8 1 131.95 122.24 20.79 o -6 8 1 1272.60 1337.31 27.51 o -5 8 1 218.40 215.36 16.07 o -4 8 1 7490.51 7544.83 59.79 o -3 8 1 581.28 624.98 13.57 o -2 8 1 1517.08 1449.97 16.04 o -1 8 1 262.77 268.69 11.18 o 0 8 1 295.25 245.74 7.54 o 1 8 1 940.87 992.68 13.05 o 2 8 1 1429.75 1449.39 15.61 o 3 8 1 410.83 399.46 11.59 o 4 8 1 3015.29 2979.98 48.38 o 5 8 1 113.31 140.17 11.49 o 6 8 1 719.75 728.41 21.27 o 7 8 1 236.81 229.59 16.42 o 8 8 1 6.85 10.26 7.01 o 9 8 1 19.70 1.06 10.32 o 10 8 1 64.43 40.66 9.47 o 11 8 1 1.34 4.02 13.27 o -11 9 1 94.05 82.72 13.02 o -10 9 1 404.21 446.57 17.44 o -9 9 1 146.05 159.25 14.90 o -8 9 1 359.79 411.77 19.12 o -7 9 1 566.16 557.50 20.51 o -6 9 1 786.35 772.43 35.72 o -5 9 1 109.16 103.08 10.77 o -4 9 1 9.01 14.49 5.63 o -3 9 1 0.75 -5.15 5.15 o -2 9 1 1982.63 2007.01 20.33 o -1 9 1 564.22 552.02 10.81 o 0 9 1 5938.33 5932.28 58.44 o 1 9 1 10.95 5.71 4.88 o 2 9 1 8550.94 8664.76 93.63 o 3 9 1 41.75 32.50 6.41 o 4 9 1 1502.63 1528.00 29.72 o 5 9 1 106.91 102.76 11.49 o 6 9 1 5.89 0.55 8.14 o 7 9 1 171.32 165.43 14.05 o 8 9 1 228.27 230.04 12.76 o 9 9 1 290.87 292.28 14.52 o 10 9 1 149.89 169.10 12.78 o -10 10 1 65.87 78.95 10.88 o -9 10 1 29.30 19.59 11.33 o -8 10 1 45.47 43.35 11.20 o -7 10 1 249.69 250.06 15.93 o -6 10 1 144.31 145.35 12.80 o -5 10 1 850.82 880.10 24.06 o -4 10 1 1110.59 1109.44 25.61 o -3 10 1 787.93 774.52 22.80 o -2 10 1 634.26 612.15 14.94 o -1 10 1 616.60 593.01 11.76 o 0 10 1 838.71 801.42 15.58 o 1 10 1 0.23 1.17 5.61 o 2 10 1 14.32 11.31 6.19 o 3 10 1 1194.77 1215.13 21.09 o 4 10 1 816.41 865.10 40.38 o 5 10 1 471.45 475.84 18.93 o 6 10 1 122.38 141.50 30.16 o 7 10 1 1291.16 1328.14 31.67 o 8 10 1 177.81 187.22 12.30 o 9 10 1 544.97 513.26 18.49 o 10 10 1 68.22 85.05 11.36 o -9 11 1 687.29 694.12 26.66 o -8 11 1 0.39 1.51 10.65 o -7 11 1 633.20 638.59 30.57 o -6 11 1 31.59 47.18 14.56 o -5 11 1 480.15 481.08 19.59 o -4 11 1 157.83 128.99 11.68 o -3 11 1 6.17 13.95 6.81 o -2 11 1 1383.89 1315.48 22.29 o -1 11 1 803.38 872.41 28.90 o 0 11 1 240.74 233.33 9.03 o 1 11 1 972.63 978.95 19.45 o 2 11 1 159.80 153.73 9.91 o 3 11 1 854.24 865.79 27.07 o 4 11 1 10.36 5.62 17.37 o 5 11 1 383.09 376.88 18.51 o 6 11 1 0.49 0.07 9.79 o 7 11 1 82.47 89.90 12.97 o 8 11 1 16.74 15.02 11.70 o 9 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