#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/42/2214209.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_2214209_Fobs loop_ _publ_author_name 'He, Hong-Yin' 'Zhou, Yi-Li' 'Gao, Jin' _publ_section_title ; Bis(\m-biphenyl-2,2'-dicarboxylato)bis[(2,2'-bipyridine)copper(II)] tetrahydrate ; _journal_coeditor_code HB2407 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2007 _journal_volume 63 _journal_year 2007 _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 97.098 _cell_angle_gamma 90.000 _cell_length_a 11.4283 _cell_length_b 9.8165 _cell_length_c 19.7742 _exptl_crystal_F_000 1020.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file hb2407Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' a in P 21/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 182.38 _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 0 689.46 727.77 32.33 o 4 0 0 108.68 93.65 20.79 o 6 0 0 2372.45 2530.56 184.46 o 8 0 0 449.04 567.38 105.18 o 10 0 0 728.64 591.26 142.93 o 12 0 0 2915.29 3002.91 246.03 o 1 1 0 2822.01 2806.31 65.53 o 2 1 0 41.62 42.47 9.69 o 3 1 0 265.56 231.41 26.98 o 4 1 0 1214.62 1026.20 39.80 o 5 1 0 351.40 269.54 29.74 o 6 1 0 2058.53 1851.04 63.06 o 7 1 0 3305.93 3252.22 92.46 o 8 1 0 3132.40 3067.65 141.96 o 9 1 0 497.12 436.75 60.02 o 10 1 0 194.87 178.34 46.72 o 11 1 0 219.73 344.12 62.10 o 12 1 0 166.49 155.18 53.85 o 13 1 0 3.55 15.05 45.95 o 0 2 0 9213.67 8990.21 315.54 o 1 2 0 15673.00 16113.20 305.75 o 2 2 0 721.31 810.37 41.51 o 3 2 0 3883.87 3701.72 89.22 o 4 2 0 4561.70 5134.63 119.38 o 5 2 0 5846.38 5814.69 148.01 o 6 2 0 866.05 1097.55 53.08 o 7 2 0 133.90 141.53 24.14 o 8 2 0 660.90 721.73 56.40 o 9 2 0 679.77 606.57 69.34 o 10 2 0 10.42 -10.88 33.57 o 11 2 0 250.00 238.98 58.28 o 12 2 0 13.12 -3.31 40.30 o 13 2 0 1024.03 830.23 100.95 o 1 3 0 4571.32 4664.66 102.38 o 2 3 0 554.27 539.69 29.55 o 3 3 0 5409.58 5251.54 133.59 o 4 3 0 227.43 245.82 25.03 o 5 3 0 2119.47 2023.90 91.86 o 6 3 0 3.97 -9.51 18.27 o 7 3 0 3946.76 3673.29 105.91 o 8 3 0 19.92 4.68 24.11 o 9 3 0 1740.85 1822.88 118.75 o 10 3 0 199.80 282.55 56.76 o 11 3 0 7.43 -10.79 40.15 o 12 3 0 97.47 151.91 52.56 o 13 3 0 89.96 89.59 56.35 o 0 4 0 4086.38 3990.50 184.21 o 1 4 0 38.12 61.61 12.07 o 2 4 0 3802.04 3699.69 91.83 o 3 4 0 2137.25 2069.10 64.31 o 4 4 0 8.39 37.17 18.52 o 5 4 0 570.98 516.98 39.60 o 6 4 0 1215.21 1321.91 73.46 o 7 4 0 17.75 22.75 32.50 o 8 4 0 17.96 -5.08 31.44 o 9 4 0 52.70 144.79 46.00 o 10 4 0 1267.96 1291.47 107.74 o 11 4 0 375.52 361.10 67.04 o 12 4 0 295.84 319.48 67.06 o 1 5 0 310.49 323.03 42.78 o 2 5 0 2018.68 1951.86 62.48 o 3 5 0 18.60 31.31 18.07 o 4 5 0 1642.09 1555.71 63.79 o 5 5 0 466.05 544.98 43.51 o 6 5 0 1882.94 1847.23 79.32 o 7 5 0 0.50 -6.53 20.32 o 8 5 0 606.98 581.81 57.98 o 9 5 0 279.40 241.03 54.51 o 10 5 0 114.93 153.61 51.51 o 11 5 0 0.56 63.79 45.54 o 12 5 0 244.75 235.85 66.16 o 0 6 0 3559.25 3599.38 194.37 o 1 6 0 1212.05 1176.03 83.56 o 2 6 0 1936.63 2078.76 126.17 o 3 6 0 828.20 830.52 106.56 o 4 6 0 272.35 333.00 51.23 o 5 6 0 219.96 219.39 44.44 o 6 6 0 58.57 77.97 25.37 o 7 6 0 53.28 87.13 26.79 o 8 6 0 4.64 9.37 28.39 o 9 6 0 233.65 293.28 53.43 o 10 6 0 515.42 446.70 85.59 o 11 6 0 180.20 249.90 70.96 o 1 7 0 230.03 197.57 46.22 o 2 7 0 0.18 -25.70 26.28 o 3 7 0 1114.63 1248.93 96.64 o 4 7 0 135.10 137.27 42.79 o 5 7 0 2635.59 2649.63 143.56 o 6 7 0 0.72 -9.77 31.52 o 7 7 0 1801.31 1745.14 120.40 o 8 7 0 429.01 498.29 158.41 o 9 7 0 219.31 209.30 75.78 o 10 7 0 29.04 -127.55 95.04 o 0 8 0 1141.20 1232.67 142.37 o 1 8 0 117.93 76.13 49.55 o 2 8 0 49.71 24.71 35.42 o 3 8 0 900.59 1015.06 94.25 o 4 8 0 493.66 415.96 64.40 o 5 8 0 39.93 -0.69 39.16 o 6 8 0 43.41 60.31 42.42 o 7 8 0 79.66 138.37 49.20 o 8 8 0 131.21 171.99 62.44 o 9 8 0 103.18 335.76 89.98 o 1 9 0 656.79 430.63 66.02 o 2 9 0 106.00 120.14 47.25 o 3 9 0 288.44 232.15 52.85 o 4 9 0 1647.38 1579.98 150.17 o 5 9 0 120.85 133.44 49.72 o 6 9 0 611.82 562.73 80.22 o 7 9 0 18.95 -1.42 40.78 o 8 9 0 326.49 400.53 80.48 o 0 10 0 11.08 138.18 66.06 o 1 10 0 120.07 71.11 44.50 o 2 10 0 437.97 505.15 75.64 o 3 10 0 49.66 27.55 39.51 o 4 10 0 250.92 285.83 63.18 o 5 10 0 53.14 102.54 51.51 o 6 10 0 0.50 54.04 49.00 o 1 11 0 18.24 -6.15 41.07 o 2 11 0 64.12 19.27 43.71 o 3 11 0 28.51 53.31 49.88 o 4 11 0 419.70 337.81 74.04 o -13 0 1 76.18 134.68 122.02 o -11 0 1 934.56 1056.05 159.55 o -9 0 1 2299.11 2172.95 176.00 o -7 0 1 5471.00 5231.00 185.45 o -5 0 1 1178.40 865.32 75.98 o -3 0 1 10324.06 10720.85 298.48 o -1 0 1 2878.75 3265.81 93.57 o 1 0 1 306.10 407.22 38.45 o 3 0 1 22889.18 23389.56 621.64 o 5 0 1 3222.40 3134.52 113.57 o 7 0 1 6388.52 6502.91 216.21 o 9 0 1 5958.50 5716.48 286.07 o 11 0 1 306.14 315.86 80.65 o 13 0 1 0.68 -11.58 70.47 o -13 1 1 330.96 480.79 114.49 o -12 1 1 573.47 664.99 86.65 o -11 1 1 1460.58 1418.28 115.00 o -10 1 1 394.07 366.17 59.75 o -9 1 1 232.43 285.69 50.44 o -8 1 1 1862.68 1962.11 76.01 o -7 1 1 748.01 786.82 47.62 o -6 1 1 5.16 16.60 13.84 o -5 1 1 42.58 56.59 14.74 o -4 1 1 2023.36 1996.75 58.28 o -3 1 1 775.55 914.09 35.09 o -2 1 1 4130.34 4493.65 95.43 o -1 1 1 4918.91 5301.24 105.86 o 0 1 1 33261.77 31461.34 577.79 o 1 1 1 13506.55 14399.80 270.23 o 2 1 1 474.45 578.22 23.84 o 3 1 1 1570.32 1479.18 43.65 o 4 1 1 112.55 170.95 18.16 o 5 1 1 341.01 385.94 27.36 o 6 1 1 9.61 16.50 16.06 o 7 1 1 34.01 85.96 19.87 o 8 1 1 851.45 845.46 76.27 o 9 1 1 78.73 25.99 34.26 o 10 1 1 267.79 286.37 56.80 o 11 1 1 629.97 702.07 82.27 o 12 1 1 637.03 664.56 86.06 o 13 1 1 1078.01 988.18 107.74 o -13 2 1 69.97 83.15 62.75 o -12 2 1 34.35 50.65 45.78 o -11 2 1 2.90 31.21 42.81 o -10 2 1 808.71 757.42 81.32 o -9 2 1 142.54 90.59 39.75 o -8 2 1 1525.00 1558.26 67.57 o -7 2 1 22.28 32.13 17.34 o -6 2 1 5334.50 4912.09 124.07 o -5 2 1 125.58 128.78 21.69 o -4 2 1 6500.81 6290.12 140.75 o -3 2 1 1211.19 1332.97 64.01 o -2 2 1 11880.26 11976.06 234.80 o -1 2 1 79.79 60.98 10.58 o 0 2 1 1189.79 1181.32 38.17 o 1 2 1 2399.67 2401.55 58.03 o 2 2 1 2562.09 2573.03 65.21 o 3 2 1 1017.79 1006.97 46.52 o 4 2 1 131.90 121.22 17.60 o 5 2 1 200.21 236.64 24.31 o 6 2 1 3544.36 3242.62 91.03 o 7 2 1 3.36 22.34 15.63 o 8 2 1 8985.77 8203.96 296.70 o 9 2 1 87.81 74.74 38.93 o 10 2 1 1200.98 1080.13 98.95 o 11 2 1 19.79 55.25 42.54 o 12 2 1 147.41 68.03 49.82 o 13 2 1 2.07 58.44 51.09 o -13 3 1 250.01 328.27 83.04 o -12 3 1 1057.44 853.35 97.01 o -11 3 1 124.97 155.09 49.20 o -10 3 1 14.99 33.87 37.32 o -9 3 1 2239.55 2191.14 141.44 o -8 3 1 915.86 837.82 71.79 o -7 3 1 304.88 342.42 34.76 o -6 3 1 3.80 26.56 17.78 o -5 3 1 329.17 388.78 32.67 o -4 3 1 5.58 -2.15 12.15 o -3 3 1 372.05 425.12 33.62 o -2 3 1 2095.54 1989.20 56.65 o -1 3 1 3.64 -15.20 11.21 o 0 3 1 5724.60 5533.93 132.74 o 1 3 1 3562.84 3574.55 83.64 o 2 3 1 1457.45 1235.13 51.56 o 3 3 1 699.05 827.38 41.00 o 4 3 1 1289.97 1164.59 51.38 o 5 3 1 2461.89 2675.62 89.71 o 6 3 1 2619.24 2662.03 93.11 o 7 3 1 489.05 544.25 42.29 o 8 3 1 90.01 69.64 36.73 o 9 3 1 90.59 100.81 42.07 o 10 3 1 795.14 890.69 92.18 o 11 3 1 30.11 67.69 43.26 o 12 3 1 332.44 299.15 65.98 o -12 4 1 175.01 245.40 62.54 o -11 4 1 38.36 55.02 45.49 o -10 4 1 105.44 59.07 42.39 o -9 4 1 1070.92 1044.61 92.40 o -8 4 1 149.72 162.08 30.60 o -7 4 1 2261.14 2110.29 90.55 o -6 4 1 795.57 715.67 49.11 o -5 4 1 1027.24 1020.08 55.26 o -4 4 1 879.02 901.84 47.90 o -3 4 1 5334.72 5123.63 122.63 o -2 4 1 2.70 13.77 12.09 o -1 4 1 756.78 766.87 40.18 o 0 4 1 70.32 73.14 14.97 o 1 4 1 49.04 37.13 17.06 o 2 4 1 4.46 1.22 10.97 o 3 4 1 2655.92 2745.00 78.75 o 4 4 1 1.77 -14.85 14.08 o 5 4 1 113.88 87.29 32.62 o 6 4 1 1191.51 1135.97 62.10 o 7 4 1 2541.34 2226.68 94.92 o 8 4 1 1020.70 1142.69 93.65 o 9 4 1 914.65 887.41 86.87 o 10 4 1 201.72 218.46 55.23 o 11 4 1 267.71 327.95 62.52 o 12 4 1 130.18 122.79 55.43 o -12 5 1 38.02 -42.37 53.14 o -11 5 1 717.28 743.71 86.32 o -10 5 1 0.30 43.86 40.58 o -9 5 1 1036.23 1006.39 90.99 o -8 5 1 288.69 296.40 43.41 o -7 5 1 187.30 159.53 39.70 o -6 5 1 39.45 41.45 21.46 o -5 5 1 808.09 863.32 53.57 o -4 5 1 1061.43 1094.60 55.88 o -3 5 1 188.62 167.96 25.81 o -2 5 1 343.89 408.88 35.17 o -1 5 1 1664.35 1506.54 61.95 o 0 5 1 648.40 783.51 64.85 o 1 5 1 8446.58 8047.05 216.20 o 2 5 1 22.54 52.51 15.44 o 3 5 1 4850.28 4920.75 123.16 o 4 5 1 371.84 478.20 50.74 o 5 5 1 2008.06 2151.09 79.66 o 6 5 1 137.34 152.96 40.83 o 7 5 1 18.09 -2.26 22.52 o 8 5 1 170.70 188.92 46.61 o 9 5 1 16.89 14.90 37.15 o 10 5 1 5.68 -22.78 43.34 o 11 5 1 845.61 907.07 99.45 o 12 5 1 15.89 64.70 53.49 o -11 6 1 0.38 -10.53 48.55 o -10 6 1 17.34 28.43 47.71 o -9 6 1 944.87 914.17 102.47 o -8 6 1 337.82 384.69 44.51 o -7 6 1 554.83 575.36 50.41 o -6 6 1 667.00 603.41 55.41 o -5 6 1 558.47 545.73 63.76 o -4 6 1 1790.98 1772.70 120.92 o -3 6 1 3433.23 3530.64 138.50 o -2 6 1 4284.63 4136.60 179.33 o -1 6 1 146.44 190.33 39.00 o 0 6 1 13.18 -14.56 20.88 o 1 6 1 0.37 -20.53 23.31 o 2 6 1 1011.36 1106.01 82.44 o 3 6 1 1752.12 1785.50 187.47 o 4 6 1 99.50 75.57 33.49 o 5 6 1 1423.71 1523.25 126.85 o 6 6 1 722.31 752.73 64.64 o 7 6 1 643.66 706.66 82.91 o 8 6 1 77.75 148.98 42.39 o 9 6 1 439.35 543.58 123.50 o 10 6 1 421.92 403.43 83.76 o 11 6 1 18.03 59.57 72.60 o -10 7 1 857.27 657.81 183.73 o -9 7 1 9.19 24.73 50.64 o -8 7 1 397.80 545.69 69.03 o -7 7 1 0.22 -1.96 39.38 o -6 7 1 5.01 5.32 34.67 o -5 7 1 51.56 83.22 38.52 o -4 7 1 881.35 836.58 82.33 o -3 7 1 2.07 7.95 29.08 o -2 7 1 2081.36 1854.90 114.81 o -1 7 1 205.55 144.54 42.86 o 0 7 1 814.16 676.27 70.34 o 1 7 1 171.01 172.02 43.21 o 2 7 1 3402.31 3264.71 143.42 o 3 7 1 145.21 183.03 46.80 o 4 7 1 2554.24 2324.48 133.06 o 5 7 1 1.69 -33.32 30.79 o 6 7 1 208.30 268.32 55.54 o 7 7 1 10.55 19.28 36.36 o 8 7 1 164.38 98.83 76.06 o 9 7 1 77.11 69.26 75.04 o 10 7 1 172.47 224.28 147.05 o -9 8 1 31.24 64.70 65.03 o -8 8 1 514.20 602.96 76.53 o -7 8 1 1343.85 1484.70 119.69 o -6 8 1 208.75 167.33 48.27 o -5 8 1 219.22 147.19 50.47 o -4 8 1 1728.77 1632.97 120.62 o -3 8 1 185.61 261.55 56.90 o -2 8 1 48.95 94.31 40.51 o -1 8 1 278.09 303.82 70.99 o 0 8 1 674.58 662.56 74.37 o 1 8 1 630.54 641.99 87.41 o 2 8 1 5.11 -48.49 32.32 o 3 8 1 35.27 35.78 38.53 o 4 8 1 847.37 915.33 91.76 o 5 8 1 248.13 232.52 52.99 o 6 8 1 496.77 482.70 71.79 o 7 8 1 611.39 647.30 80.59 o 8 8 1 265.69 236.84 80.15 o 9 8 1 12.90 20.89 66.11 o -8 9 1 26.42 61.26 55.41 o -7 9 1 364.36 342.29 65.16 o -6 9 1 46.72 74.99 42.04 o -5 9 1 291.84 293.48 58.34 o -4 9 1 87.76 82.55 45.13 o -3 9 1 603.95 572.45 77.29 o -2 9 1 805.12 674.61 81.97 o -1 9 1 180.22 203.25 54.67 o 0 9 1 49.52 -8.40 34.03 o 1 9 1 858.91 841.04 105.87 o 2 9 1 89.75 114.92 51.38 o 3 9 1 1093.40 1046.66 138.91 o 4 9 1 444.66 471.97 72.60 o 5 9 1 266.30 252.66 60.01 o 6 9 1 0.86 0.69 36.61 o 7 9 1 0.50 37.64 55.03 o 8 9 1 109.05 0.75 68.57 o -7 10 1 105.82 138.92 53.76 o -6 10 1 154.11 185.56 56.36 o -5 10 1 275.93 331.96 67.76 o -4 10 1 85.93 97.58 50.83 o -3 10 1 205.26 163.91 51.48 o -2 10 1 30.76 29.47 40.08 o -1 10 1 85.93 80.81 44.29 o 0 10 1 89.59 17.16 39.57 o 1 10 1 196.26 182.86 51.67 o 2 10 1 58.66 58.33 42.81 o 3 10 1 9.19 -5.33 41.61 o 4 10 1 4.23 18.67 42.37 o 5 10 1 53.21 35.96 43.22 o 6 10 1 186.86 123.72 50.73 o -4 11 1 16.14 -18.18 41.82 o -3 11 1 49.17 55.77 47.80 o -2 11 1 65.11 85.63 46.23 o -1 11 1 102.44 110.53 64.63 o 0 11 1 257.17 194.45 67.27 o 1 11 1 80.80 88.60 48.38 o 2 11 1 438.66 450.63 76.77 o 3 11 1 145.91 247.46 64.98 o 4 11 1 11.86 48.15 46.65 o -12 0 2 2164.26 2245.90 214.33 o -10 0 2 936.67 1020.07 152.32 o -8 0 2 703.49 795.36 112.17 o -6 0 2 310.24 331.97 41.87 o -4 0 2 4506.41 4450.58 145.60 o -2 0 2 26813.55 27620.34 723.36 o 0 0 2 16399.77 15697.11 968.40 o 2 0 2 1021.65 1134.13 63.12 o 4 0 2 735.92 660.21 113.94 o 6 0 2 152.31 141.79 23.52 o 8 0 2 26.12 -7.51 40.04 o 10 0 2 8.77 17.45 46.00 o 12 0 2 410.32 516.10 108.96 o -13 1 2 11.63 28.48 69.03 o -12 1 2 100.56 260.80 76.74 o -11 1 2 37.03 69.15 42.25 o -10 1 2 6.73 18.18 35.83 o -9 1 2 317.94 372.90 75.57 o -8 1 2 1842.40 1927.60 85.62 o -7 1 2 214.18 228.43 29.31 o -6 1 2 11530.58 11672.75 247.26 o -5 1 2 2192.51 2075.90 63.54 o -4 1 2 13.65 62.47 14.67 o -3 1 2 8873.54 9183.50 185.84 o -2 1 2 10011.27 10657.88 207.74 o -1 1 2 1097.54 908.66 26.57 o 0 1 2 9260.39 9985.85 191.60 o 1 1 2 1333.28 1427.66 37.36 o 2 1 2 310.53 350.36 19.60 o 3 1 2 1948.94 1944.09 55.76 o 4 1 2 3.11 20.07 9.86 o 5 1 2 1473.96 1379.57 72.01 o 6 1 2 784.59 761.52 35.91 o 7 1 2 839.60 841.02 53.91 o 8 1 2 11753.89 10493.31 307.99 o 9 1 2 3549.55 3193.45 192.45 o 10 1 2 7.23 -3.20 34.94 o 11 1 2 23.21 1.10 38.22 o 12 1 2 231.40 177.40 55.28 o 13 1 2 82.74 120.12 56.95 o -13 2 2 884.60 933.57 148.74 o -12 2 2 687.95 647.64 102.54 o -11 2 2 753.57 805.47 94.77 o -10 2 2 75.66 54.82 39.19 o -9 2 2 3324.83 3310.68 150.08 o -8 2 2 16.20 31.10 18.60 o -7 2 2 1938.32 1758.55 69.84 o -6 2 2 568.70 586.98 58.59 o -5 2 2 224.39 246.83 25.00 o -4 2 2 5007.06 5386.41 124.47 o -3 2 2 81.36 79.87 15.78 o -2 2 2 9842.12 10469.18 229.92 o -1 2 2 25433.97 26406.41 493.10 o 0 2 2 9344.05 9292.44 183.57 o 1 2 2 7940.71 8077.03 162.82 o 2 2 2 538.96 570.78 30.19 o 3 2 2 354.98 290.57 24.00 o 4 2 2 44.53 55.30 18.66 o 5 2 2 5031.80 4664.11 114.69 o 6 2 2 400.58 435.92 48.94 o 7 2 2 2645.57 2538.56 94.15 o 8 2 2 413.21 404.85 58.31 o 9 2 2 120.18 125.19 44.54 o 10 2 2 7.58 1.16 36.43 o 11 2 2 1361.29 1399.73 117.41 o 12 2 2 108.61 63.23 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