#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/42/2214233.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_2214233_Fobs loop_ _publ_author_name 'Wang, Qing Wei' 'Liang, Wei' 'Wu, Qiong' _publ_section_title ; Diaquabis(2,2'-biimidazole)cadmium(II) benzene-1,4-dicarboxylate ; _journal_coeditor_code HB2453 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2008 _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 93.674 _cell_angle_gamma 90.000 _cell_length_a 8.3360 _cell_length_b 11.0085 _cell_length_c 12.6877 _exptl_crystal_F_000 584.00 _reflns_d_resolution_high 0.8092 _[local]_cod_data_source_file hb2453Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' aa in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 182.34 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+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 0 987.09 870.57 13.67 o 4 0 0 3649.30 3590.83 31.73 o 6 0 0 2572.48 2665.25 33.24 o 8 0 0 5254.36 5060.48 84.48 o 10 0 0 135.32 141.20 12.41 o 1 1 0 7066.01 7241.74 48.52 o 2 1 0 4088.07 4296.10 37.50 o 3 1 0 8504.29 8585.61 49.38 o 4 1 0 247.10 260.45 3.50 o 5 1 0 252.34 208.94 4.53 o 6 1 0 216.69 217.14 4.45 o 7 1 0 2281.19 2314.72 22.20 o 8 1 0 1.25 2.57 1.28 o 9 1 0 449.29 430.72 9.02 o 10 1 0 14.85 13.24 2.25 o 0 2 0 32832.96 31919.57 1188.23 o 1 2 0 410.95 405.67 3.20 o 2 2 0 1590.90 1580.18 9.89 o 3 2 0 159.47 152.43 2.12 o 4 2 0 5605.01 5610.99 37.47 o 5 2 0 2.22 1.18 0.68 o 6 2 0 2533.98 2511.59 20.11 o 7 2 0 114.88 123.46 3.69 o 8 2 0 1662.59 1586.16 16.24 o 9 2 0 95.98 90.44 4.26 o 10 2 0 238.67 241.89 8.19 o 1 3 0 10527.74 10679.23 77.99 o 2 3 0 29.95 46.43 1.60 o 3 3 0 5882.20 5981.31 38.20 o 4 3 0 234.33 262.28 3.34 o 5 3 0 3641.14 3546.04 24.40 o 6 3 0 167.68 161.91 3.85 o 7 3 0 4288.57 4236.91 31.58 o 8 3 0 17.81 17.29 1.88 o 9 3 0 395.50 399.02 7.81 o 10 3 0 0.67 1.22 1.50 o 0 4 0 2246.11 2156.37 41.21 o 1 4 0 774.79 808.36 6.05 o 2 4 0 2049.32 1930.08 12.39 o 3 4 0 577.57 585.97 5.41 o 4 4 0 5453.85 5460.82 31.69 o 5 4 0 4.70 5.58 0.82 o 6 4 0 1300.13 1261.50 15.47 o 7 4 0 44.56 48.49 2.54 o 8 4 0 681.47 660.27 12.01 o 9 4 0 56.59 55.32 3.21 o 1 5 0 8385.95 8552.98 43.26 o 2 5 0 601.81 681.02 5.95 o 3 5 0 2425.58 2345.63 15.35 o 4 5 0 13.46 11.90 0.99 o 5 5 0 1475.34 1519.43 11.75 o 6 5 0 30.67 32.48 2.27 o 7 5 0 1280.25 1270.66 13.62 o 8 5 0 32.48 28.25 2.29 o 9 5 0 781.23 774.03 13.51 o 0 6 0 1855.12 1919.05 17.92 o 1 6 0 104.10 107.06 1.86 o 2 6 0 4558.96 4596.09 27.14 o 3 6 0 709.88 742.93 6.91 o 4 6 0 768.44 720.41 7.06 o 5 6 0 540.60 551.72 6.31 o 6 6 0 1526.43 1532.51 16.40 o 7 6 0 166.30 167.07 4.98 o 8 6 0 399.48 408.42 10.03 o 9 6 0 35.93 40.21 3.67 o 1 7 0 4161.09 4123.53 24.86 o 2 7 0 13.03 12.74 1.07 o 3 7 0 2000.72 1950.50 17.26 o 4 7 0 14.40 13.24 1.34 o 5 7 0 1297.04 1268.68 12.16 o 6 7 0 1.45 1.07 1.32 o 7 7 0 415.17 430.76 9.88 o 8 7 0 0.07 -1.26 1.27 o 0 8 0 780.84 742.81 13.23 o 1 8 0 97.61 114.37 4.83 o 2 8 0 1866.45 1798.90 14.84 o 3 8 0 1.13 1.29 0.84 o 4 8 0 193.55 208.74 4.31 o 5 8 0 244.53 235.12 4.79 o 6 8 0 793.24 777.50 13.08 o 7 8 0 17.31 16.87 2.64 o 8 8 0 298.33 325.26 8.10 o 1 9 0 1423.98 1406.91 17.09 o 2 9 0 126.26 130.06 3.95 o 3 9 0 595.55 585.73 12.44 o 4 9 0 7.95 7.02 1.49 o 5 9 0 831.48 876.56 11.73 o 6 9 0 49.06 46.40 4.46 o 7 9 0 480.85 475.27 13.53 o 0 10 0 1448.51 1463.58 22.52 o 1 10 0 2.45 1.12 1.23 o 2 10 0 772.13 760.46 10.67 o 3 10 0 12.26 14.61 1.91 o 4 10 0 439.46 448.42 8.17 o 5 10 0 0.27 -0.19 1.30 o 6 10 0 327.01 355.21 11.33 o 1 11 0 199.29 203.73 6.22 o 2 11 0 3.80 5.45 1.65 o 3 11 0 133.56 140.02 4.73 o 4 11 0 33.26 36.29 2.84 o 5 11 0 185.28 195.05 12.76 o 6 11 0 6.03 10.65 4.31 o 0 12 0 462.01 466.54 12.46 o 1 12 0 146.06 160.40 5.19 o 2 12 0 601.33 596.95 10.28 o 3 12 0 9.43 8.56 1.90 o 4 12 0 528.12 575.71 12.08 o 1 13 0 271.82 294.10 7.98 o 2 13 0 45.81 41.04 3.78 o 3 13 0 114.39 118.42 5.67 o -9 0 1 1494.98 1458.32 25.54 o -7 0 1 534.27 565.08 13.39 o -5 0 1 61.32 46.45 1.99 o -3 0 1 4639.58 4728.21 32.70 o -1 0 1 2478.72 2530.79 20.13 o 1 0 1 20.98 49.01 2.89 o 3 0 1 3475.51 3409.07 35.97 o 5 0 1 768.96 752.69 13.18 o 7 0 1 80.47 80.92 6.47 o 9 0 1 326.71 356.45 11.61 o -10 1 1 715.82 746.45 19.71 o -9 1 1 97.54 96.55 4.28 o -8 1 1 561.03 537.13 9.40 o -7 1 1 67.58 79.07 3.09 o -6 1 1 1990.99 1975.14 25.96 o -5 1 1 126.79 134.11 2.09 o -4 1 1 5756.20 6187.21 29.94 o -3 1 1 285.35 294.58 3.69 o -2 1 1 6601.57 6669.20 36.12 o -1 1 1 50.47 57.15 1.79 o 0 1 1 14137.20 13711.48 91.26 o 1 1 1 5.23 1.15 0.70 o 2 1 1 5585.98 5329.03 32.83 o 3 1 1 2241.68 2379.53 26.27 o 4 1 1 7191.37 7033.95 44.49 o 5 1 1 0.02 2.13 0.79 o 6 1 1 1769.92 1833.55 17.97 o 7 1 1 44.81 40.50 2.59 o 8 1 1 1685.22 1575.23 18.16 o 9 1 1 2.58 5.15 1.55 o 10 1 1 256.50 259.20 7.46 o -10 2 1 68.33 66.86 4.13 o -9 2 1 615.51 604.68 10.81 o -8 2 1 1.10 0.38 0.95 o -7 2 1 2039.17 2045.43 18.15 o -6 2 1 18.22 19.81 1.94 o -5 2 1 1712.63 1672.91 13.88 o -4 2 1 1736.43 1971.54 14.44 o -3 2 1 10282.56 10577.35 52.42 o -2 2 1 6438.87 6688.40 33.52 o -1 2 1 95.50 80.91 1.61 o 0 2 1 805.46 864.49 6.24 o 1 2 1 7848.56 8042.72 43.06 o 2 2 1 149.01 158.00 2.74 o 3 2 1 3187.43 3219.45 18.96 o 4 2 1 1061.48 1085.74 8.51 o 5 2 1 4156.79 4013.27 28.13 o 6 2 1 0.98 0.77 0.77 o 7 2 1 186.61 182.50 4.85 o 8 2 1 324.20 309.29 7.13 o 9 2 1 871.31 880.69 13.53 o 10 2 1 8.73 7.84 2.03 o -10 3 1 397.95 425.91 11.06 o -9 3 1 3.48 3.29 1.36 o -8 3 1 252.42 245.99 5.61 o -7 3 1 0.36 0.51 0.90 o -6 3 1 2378.89 2396.01 19.49 o -5 3 1 722.21 725.83 6.68 o -4 3 1 4926.74 5337.31 30.74 o -3 3 1 131.36 160.02 2.39 o -2 3 1 2479.08 2295.68 13.92 o -1 3 1 1326.27 1409.38 10.00 o 0 3 1 293.81 347.37 4.03 o 1 3 1 6.02 3.34 0.54 o 2 3 1 2775.24 2796.68 16.60 o 3 3 1 1175.05 1283.13 9.06 o 4 3 1 3720.39 3635.69 21.90 o 5 3 1 35.73 45.48 4.41 o 6 3 1 578.05 584.49 7.79 o 7 3 1 8.67 8.83 1.42 o 8 3 1 381.99 369.02 7.02 o 9 3 1 0.84 0.49 1.21 o -9 4 1 404.74 436.01 8.23 o -8 4 1 140.69 137.80 4.24 o -7 4 1 629.75 654.42 8.94 o -6 4 1 25.39 28.50 2.06 o -5 4 1 4467.75 4533.88 27.45 o -4 4 1 178.37 196.77 3.06 o -3 4 1 8785.83 9178.60 50.30 o -2 4 1 75.78 77.72 1.60 o -1 4 1 872.17 803.70 10.32 o 0 4 1 659.49 692.74 5.27 o 1 4 1 2410.70 2319.86 14.12 o 2 4 1 1.49 1.14 0.52 o 3 4 1 5986.08 6280.99 35.46 o 4 4 1 427.78 428.07 4.72 o 5 4 1 3391.89 3369.79 36.98 o 6 4 1 3.45 3.83 1.25 o 7 4 1 659.87 633.75 8.89 o 8 4 1 41.13 41.35 2.88 o 9 4 1 991.31 999.90 14.91 o -9 5 1 91.39 98.34 4.06 o -8 5 1 252.48 254.61 5.84 o -7 5 1 0.01 0.29 0.89 o -6 5 1 2904.12 2864.59 25.20 o -5 5 1 0.90 3.99 0.79 o -4 5 1 1051.50 1005.45 8.46 o -3 5 1 164.36 198.46 3.00 o -2 5 1 4351.50 4411.72 25.71 o -1 5 1 87.39 112.58 1.77 o 0 5 1 1699.23 1605.66 10.61 o 1 5 1 317.52 323.69 3.50 o 2 5 1 5196.89 5219.96 29.94 o 3 5 1 199.77 202.72 4.48 o 4 5 1 1065.20 1017.06 8.58 o 5 5 1 53.99 45.52 2.36 o 6 5 1 1109.45 1120.76 11.94 o 7 5 1 19.92 20.88 1.91 o 8 5 1 393.01 394.25 7.40 o 9 5 1 0.24 1.35 1.22 o -9 6 1 276.44 289.04 7.73 o -8 6 1 143.24 132.12 5.67 o -7 6 1 229.68 242.78 7.09 o -6 6 1 152.59 152.68 4.38 o -5 6 1 1344.79 1288.51 10.79 o -4 6 1 329.98 364.41 4.94 o -3 6 1 4003.58 4140.24 25.12 o -2 6 1 283.40 310.15 3.52 o -1 6 1 922.41 814.67 6.17 o 0 6 1 166.24 153.67 2.50 o 1 6 1 3004.28 2980.93 16.90 o 2 6 1 140.61 145.91 2.60 o 3 6 1 3688.88 3676.36 23.45 o 4 6 1 12.05 22.80 1.81 o 5 6 1 2457.20 2493.83 19.40 o 6 6 1 540.95 536.55 8.68 o 7 6 1 145.86 143.82 4.21 o 8 6 1 146.71 154.98 4.68 o 9 6 1 675.31 697.54 11.01 o -8 7 1 238.59 251.75 6.91 o -7 7 1 15.82 19.34 2.63 o -6 7 1 1582.33 1583.52 19.95 o -5 7 1 450.85 436.83 6.38 o -4 7 1 512.24 539.52 6.91 o -3 7 1 38.21 43.91 1.95 o -2 7 1 1061.92 1049.24 8.89 o -1 7 1 2.57 5.55 1.15 o 0 7 1 1175.09 1103.86 9.89 o 1 7 1 0.00 0.01 0.48 o 2 7 1 5576.69 5692.55 33.32 o 3 7 1 600.61 639.23 6.61 o 4 7 1 897.83 844.73 8.28 o 5 7 1 148.79 153.33 3.71 o 6 7 1 440.73 481.88 9.82 o 7 7 1 0.32 0.18 1.66 o 8 7 1 214.40 222.54 7.46 o -8 8 1 104.78 96.04 6.46 o -7 8 1 950.69 979.51 16.64 o -6 8 1 47.96 40.97 3.21 o -5 8 1 961.33 944.35 10.48 o -4 8 1 154.18 149.54 3.66 o -3 8 1 1208.91 1200.13 10.41 o -2 8 1 230.53 240.47 3.87 o -1 8 1 2318.86 2319.32 17.84 o 0 8 1 590.85 606.28 8.30 o 1 8 1 3347.31 3413.77 27.57 o 2 8 1 364.31 379.79 6.45 o 3 8 1 1166.81 1130.92 19.74 o 4 8 1 97.98 101.48 3.05 o 5 8 1 2014.03 2003.26 19.37 o 6 8 1 24.05 25.26 2.78 o 7 8 1 500.40 517.32 11.11 o 8 8 1 4.74 4.80 1.78 o -7 9 1 1.16 -0.64 2.13 o -6 9 1 340.31 366.78 10.52 o -5 9 1 107.29 106.01 3.82 o -4 9 1 866.02 863.43 9.97 o -3 9 1 5.85 4.74 1.35 o -2 9 1 1387.14 1375.77 14.81 o -1 9 1 532.86 544.07 8.28 o 0 9 1 542.32 515.79 7.95 o 1 9 1 4.04 2.42 1.14 o 2 9 1 915.41 936.34 11.53 o 3 9 1 30.63 30.77 2.23 o 4 9 1 942.14 944.24 12.00 o 5 9 1 47.88 54.57 3.48 o 6 9 1 540.05 551.00 13.98 o 7 9 1 0.16 2.39 2.40 o -6 10 1 12.27 12.48 4.48 o -5 10 1 672.92 679.38 20.38 o -4 10 1 1.93 1.65 1.59 o -3 10 1 404.65 434.53 7.87 o -2 10 1 48.12 47.84 2.80 o -1 10 1 1068.61 1045.80 12.86 o 0 10 1 51.54 59.03 4.07 o 1 10 1 698.47 695.01 10.03 o 2 10 1 0.19 -0.18 1.07 o 3 10 1 223.78 214.08 6.29 o 4 10 1 0.21 1.92 1.36 o 5 10 1 340.36 346.86 8.50 o 6 10 1 0.66 -0.08 2.19 o -6 11 1 287.12 299.23 15.79 o -5 11 1 5.38 10.13 2.82 o -4 11 1 810.66 840.69 16.08 o -3 11 1 25.15 21.67 2.83 o -2 11 1 1155.79 1159.26 14.42 o -1 11 1 7.57 9.85 1.78 o 0 11 1 1076.50 1099.41 13.86 o 1 11 1 39.43 33.14 2.60 o 2 11 1 399.35 408.70 10.21 o 3 11 1 3.60 1.27 1.28 o 4 11 1 1066.74 1054.97 14.00 o 5 11 1 72.28 74.20 5.63 o -4 12 1 33.27 36.33 3.59 o -3 12 1 137.01 152.36 6.80 o -2 12 1 33.60 34.14 3.38 o -1 12 1 75.15 67.77 4.30 o 0 12 1 42.47 46.86 3.19 o 1 12 1 683.91 700.23 11.13 o 2 12 1 10.60 7.33 1.78 o 3 12 1 341.64 330.39 7.57 o 4 12 1 85.96 85.87 4.19 o -3 13 1 1.88 4.63 2.60 o -2 13 1 181.66 203.94 7.32 o -1 13 1 30.27 30.25 3.38 o 0 13 1 344.78 354.42 9.54 o 1 13 1 0.38 1.05 1.86 o 2 13 1 383.66 385.99 8.55 o -10 0 2 180.27 169.00 8.44 o -8 0 2 1125.70 1079.26 19.91 o -6 0 2 1637.73 1577.20 21.19 o -4 0 2 2998.40 2884.29 21.81 o -2 0 2 6188.44 6465.89 49.71 o 0 0 2 6575.36 6451.87 85.38 o 2 0 2 25672.51 23593.86 317.92 o 4 0 2 3390.47 3261.99 50.87 o 6 0 2 7917.98 7670.66 79.90 o 8 0 2 1337.51 1295.97 22.81 o 10 0 2 648.18 627.47 16.85 o -10 1 2 4.82 5.03 2.21 o -9 1 2 1377.80 1328.31 17.00 o -8 1 2 36.12 36.36 2.73 o -7 1 2 627.01 653.63 8.66 o -6 1 2 3.66 9.55 1.22 o -5 1 2 1839.51 1740.02 11.36 o -4 1 2 48.99 47.88 1.37 o -3 1 2 560.79 531.78 4.32 o -2 1 2 1192.24 1204.40 7.31 o -1 1 2 33248.76 31961.84 352.31 o 0 1 2 878.54 895.81 6.85 o 1 1 2 489.95 470.48 7.43 o 2 1 2 116.00 114.64 1.38 o 3 1 2 2513.48 2287.86 14.50 o 4 1 2 470.10 478.08 6.59 o 5 1 2 5215.46 5049.09 38.41 o 6 1 2 64.91 76.08 3.07 o 7 1 2 2313.92 2207.92 21.80 o 8 1 2 33.79 29.52 2.58 o 9 1 2 384.40 393.28 10.80 o 10 1 2 1.71 2.02 1.44 o -10 2 2 122.21 131.91 6.11 o -9 2 2 238.27 247.48 6.00 o -8 2 2 1088.70 1075.35 12.57 o -7 2 2 301.54 294.46 5.59 o -6 2 2 817.57 819.52 9.25 o -5 2 2 24.23 22.16 1.25 o -4 2 2 3476.36 3483.75 19.26 o -3 2 2 115.46 130.18 1.91 o -2 2 2 2408.14 2478.78 13.61 o -1 2 2 18556.40 19020.92 101.53 o 0 2 2 10193.05 10383.89 60.08 o 1 2 2 1965.58 2033.75 11.18 o 2 2 2 8870.54 9085.23 47.87 o 3 2 2 274.28 298.73 3.01 o 4 2 2 1004.84 933.74 6.76 o 5 2 2 16.77 22.43 1.57 o 6 2 2 3229.43 3215.04 32.71 o 7 2 2 773.49 749.99 10.93 o 8 2 2 1594.73 1539.53 18.09 o 9 2 2 58.14 42.39 3.83 o 10 2 2 520.74 487.94 23.38 o -10 3 2 13.95 12.22 2.29 o -9 3 2 812.61 812.93 11.46 o -8 3 2 19.95 17.80 1.89 o -7 3 2 978.45 1018.12 11.46 o -6 3 2 171.55 191.39 4.63 o -5 3 2 3377.06 3343.09 25.34 o -4 3 2 211.61 222.54 2.89 o -3 3 2 2384.91 2285.35 13.30 o -2 3 2 1132.96 1145.21 7.34 o -1 3 2 21491.80 21832.06 107.71 o 0 3 2 427.99 455.48 5.38 o 1 3 2 5924.71 6090.33 33.41 o 2 3 2 70.88 79.26 1.99 o 3 3 2 3948.52 3939.52 23.14 o 4 3 2 2.06 0.82 0.61 o 5 3 2 2616.04 2562.30 19.92 o 6 3 2 20.54 20.37 1.67 o 7 3 2 2205.09 2160.43 19.38 o 8 3 2 55.88 60.52 3.40 o 9 3 2 1407.40 1373.73 17.92 o -9 4 2 2.15 1.19 1.33 o -8 4 2 435.08 441.54 7.65 o -7 4 2 113.00 116.28 3.64 o -6 4 2 2206.74 2231.34 20.65 o -5 4 2 26.74 23.52 1.31 o -4 4 2 972.01 868.71 7.47 o -3 4 2 631.83 668.49 5.90 o -2 4 2 8322.58 8542.37 46.68 o -1 4 2 4307.92 4742.32 32.84 o 0 4 2 5618.07 5522.55 37.61 o 1 4 2 460.07 469.78 4.22 o 2 4 2 3764.24 3715.68 21.86 o 3 4 2 325.80 358.23 4.08 o 4 4 2 56.54 44.58 2.91 o 5 4 2 143.53 141.08 3.47 o 6 4 2 3871.39 3839.21 28.63 o 7 4 2 175.65 165.41 4.41 o 8 4 2 778.38 776.18 10.80 o 9 4 2 22.82 24.62 2.69 o -9 5 2 226.21 232.17 7.33 o -8 5 2 93.14 93.60 3.61 o -7 5 2 532.38 559.07 11.71 o -6 5 2 377.69 377.13 6.76 o -5 5 2 1720.81 1713.14 14.59 o -4 5 2 92.02 113.31 3.52 o -3 5 2 2778.02 2838.09 17.91 o -2 5 2 627.87 652.15 5.27 o -1 5 2 843.18 709.40 6.14 o 0 5 2 199.33 210.82 3.50 o 1 5 2 3063.72 2972.92 18.03 o 2 5 2 20.54 24.12 1.12 o 3 5 2 5277.47 5386.20 31.35 o 4 5 2 64.97 75.65 2.06 o 5 5 2 1520.79 1537.48 15.63 o 6 5 2 38.54 42.17 2.28 o 7 5 2 801.23 771.65 10.19 o 8 5 2 144.63 165.28 4.83 o 9 5 2 894.16 899.84 12.66 o -9 6 2 0.04 -0.25 1.57 o -8 6 2 632.30 633.70 10.99 o -7 6 2 15.92 13.49 2.22 o -6 6 2 1805.85 1808.98 21.42 o -5 6 2 13.58 9.67 2.03 o -4 6 2 759.90 727.45 8.00 o -3 6 2 0.56 2.88 1.03 o -2 6 2 3865.81 3872.02 23.75 o -1 6 2 1312.94 1398.47 11.47 o 0 6 2 4936.43 4963.96 35.67 o 1 6 2 140.98 162.35 2.56 o 2 6 2 3063.81 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