#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/40/2204013.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_2204013_Fobs loop_ _publ_author_name 'Xu, Tu-Gen' 'Xu, Duan-Jun' _publ_section_title ; Diaquabis(1H-imidazole-\kN^3^)bis(4-nitrobenzoato-\kO)cobalt(II) ; _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1131 _journal_page_last m1133 _journal_volume 60 _journal_year 2004 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 75.619 _cell_angle_beta 87.920 _cell_angle_gamma 86.918 _cell_length_a 5.6482 _cell_length_b 8.0559 _cell_length_c 12.7628 _exptl_crystal_F_000 289.00 _reflns_d_resolution_high 0.8404 _[local]_cod_data_source_file cv6343Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' tg17 in p-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 125.13 _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, -z' 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 0 831.39 869.26 1.23 o 2 0 0 8.86 9.08 0.77 o 3 0 0 1469.87 1475.38 3.16 o 4 0 0 545.07 560.76 7.47 o 5 0 0 16.41 16.53 0.88 o 6 0 0 66.15 68.47 2.27 o -6 1 0 71.11 69.09 1.25 o -5 1 0 153.84 158.13 2.77 o -4 1 0 423.78 421.19 1.40 o -3 1 0 1161.63 1274.26 6.11 o -2 1 0 80.96 72.83 0.46 o -1 1 0 907.57 922.45 5.76 o 0 1 0 1131.70 1174.91 2.04 o 1 1 0 56.35 66.48 0.36 o 2 1 0 167.85 146.14 0.96 o 3 1 0 6.37 12.65 0.82 o 4 1 0 768.54 800.67 3.77 o 5 1 0 158.13 167.11 1.30 o 6 1 0 170.82 174.04 1.61 o -6 2 0 113.17 118.55 2.07 o -5 2 0 273.11 271.69 2.90 o -4 2 0 234.62 240.55 2.40 o -3 2 0 533.42 565.20 5.72 o -2 2 0 365.64 324.12 2.86 o -1 2 0 1.89 8.38 2.95 o 0 2 0 1404.46 1417.63 5.30 o 1 2 0 15657.35 14123.86 81.01 o 2 2 0 773.36 853.47 5.89 o 3 2 0 3.19 1.79 0.71 o 4 2 0 846.29 877.48 7.97 o 5 2 0 131.62 136.95 1.07 o 6 2 0 5.09 5.68 1.22 o -6 3 0 12.46 10.50 5.78 o -5 3 0 11.88 13.35 2.52 o -4 3 0 1.82 8.95 2.03 o -3 3 0 215.44 207.43 2.31 o -2 3 0 154.96 157.26 1.25 o -1 3 0 228.96 236.72 2.44 o 0 3 0 1718.29 1774.00 7.80 o 1 3 0 2221.41 2326.71 14.95 o 2 3 0 14.73 11.20 0.53 o 3 3 0 323.35 329.02 2.41 o 4 3 0 281.42 271.27 7.40 o 5 3 0 417.43 416.47 3.23 o 6 3 0 31.55 32.92 1.05 o -5 4 0 41.83 44.08 2.86 o -4 4 0 108.62 119.86 2.67 o -3 4 0 48.78 45.33 1.35 o -2 4 0 50.97 54.82 1.60 o -1 4 0 275.39 265.39 2.33 o 0 4 0 444.62 451.26 2.02 o 1 4 0 497.52 506.49 1.88 o 2 4 0 990.54 985.24 15.02 o 3 4 0 100.95 115.81 1.80 o 4 4 0 44.99 44.06 1.69 o 5 4 0 141.96 144.65 3.63 o 6 4 0 1.74 3.36 0.95 o -5 5 0 22.78 28.59 3.04 o -4 5 0 11.70 9.67 2.22 o -3 5 0 49.26 51.40 0.71 o -2 5 0 490.00 499.01 2.19 o -1 5 0 35.01 35.84 1.57 o 0 5 0 3.48 3.74 0.99 o 1 5 0 548.96 538.82 5.36 o 2 5 0 148.72 142.42 1.04 o 3 5 0 133.19 134.55 1.26 o 4 5 0 56.92 56.93 0.89 o 5 5 0 112.24 105.81 3.10 o -4 6 0 75.28 66.40 3.13 o -3 6 0 13.94 16.88 2.52 o -2 6 0 5.44 4.31 1.58 o -1 6 0 20.51 21.10 1.87 o 0 6 0 148.77 154.16 3.02 o 1 6 0 108.31 119.81 1.49 o 2 6 0 19.67 17.73 1.68 o 3 6 0 82.96 73.82 1.97 o 4 6 0 31.01 31.22 1.70 o 5 6 0 75.68 70.92 1.48 o -4 7 0 0.30 0.53 2.90 o -3 7 0 14.12 15.12 3.45 o -2 7 0 13.25 13.65 1.87 o -1 7 0 83.06 87.85 1.78 o 0 7 0 6.35 6.48 1.40 o 1 7 0 56.51 51.40 1.32 o 2 7 0 213.04 221.47 1.70 o 3 7 0 28.66 28.89 2.29 o 4 7 0 2.79 1.70 1.13 o -3 8 0 68.69 63.09 2.44 o -2 8 0 28.40 25.46 2.61 o -1 8 0 174.31 186.49 2.64 o 0 8 0 182.16 182.19 2.04 o 1 8 0 118.50 125.63 7.95 o 2 8 0 43.25 46.23 1.88 o 3 8 0 5.66 3.44 1.57 o -1 9 0 45.72 47.22 2.57 o 0 9 0 42.35 44.73 1.91 o 1 9 0 21.08 23.97 1.65 o -1 -9 1 27.63 25.37 2.47 o 0 -9 1 27.32 26.83 2.00 o -3 -8 1 9.43 8.49 1.81 o -2 -8 1 45.57 46.76 2.93 o -1 -8 1 125.71 112.59 2.22 o 0 -8 1 40.40 41.92 2.58 o 1 -8 1 8.46 11.05 1.94 o 2 -8 1 83.94 90.68 3.34 o -4 -7 1 3.50 3.23 1.07 o -3 -7 1 37.79 34.90 2.90 o -2 -7 1 323.35 305.48 2.86 o -1 -7 1 280.57 274.50 6.21 o 0 -7 1 33.73 32.32 2.01 o 1 -7 1 51.97 49.42 1.79 o 2 -7 1 5.25 -0.20 3.60 o 3 -7 1 74.62 63.90 3.58 o 4 -7 1 32.26 37.01 2.43 o -5 -6 1 43.46 43.63 1.92 o -4 -6 1 57.46 57.04 3.58 o -3 -6 1 56.95 57.34 1.14 o -2 -6 1 53.40 52.52 2.03 o -1 -6 1 129.24 138.47 2.11 o 0 -6 1 61.62 55.22 1.42 o 1 -6 1 5.41 6.23 1.89 o 2 -6 1 1.57 6.42 1.62 o 3 -6 1 116.87 119.27 2.12 o 4 -6 1 58.38 57.29 3.00 o -5 -5 1 179.79 178.35 7.57 o -4 -5 1 63.09 60.76 4.68 o -3 -5 1 19.12 19.17 1.12 o -2 -5 1 435.81 441.65 4.02 o -1 -5 1 1216.36 1213.85 7.72 o 0 -5 1 132.68 143.67 3.61 o 1 -5 1 26.37 28.80 1.28 o 2 -5 1 233.45 218.64 1.81 o 3 -5 1 153.75 152.04 6.11 o 4 -5 1 117.33 116.47 2.92 o 5 -5 1 115.80 116.60 3.48 o -6 -4 1 28.14 26.75 1.44 o -5 -4 1 7.15 10.03 1.53 o -4 -4 1 30.71 29.45 0.96 o -3 -4 1 45.89 54.39 4.96 o -2 -4 1 75.01 74.04 2.18 o -1 -4 1 406.30 398.52 4.45 o 0 -4 1 817.68 804.39 13.01 o 1 -4 1 284.90 300.72 3.29 o 2 -4 1 746.21 755.32 4.92 o 3 -4 1 615.62 624.57 5.73 o 4 -4 1 395.21 387.21 1.96 o 5 -4 1 138.50 140.47 3.14 o -6 -3 1 73.00 75.25 2.12 o -5 -3 1 136.87 140.21 2.10 o -4 -3 1 514.37 514.57 2.48 o -3 -3 1 318.53 332.56 1.28 o -2 -3 1 1337.31 1443.19 2.89 o -1 -3 1 3725.27 3802.75 7.10 o 0 -3 1 2099.31 2167.00 9.49 o 1 -3 1 12.49 9.86 0.93 o 2 -3 1 151.31 135.90 2.07 o 3 -3 1 104.96 100.59 2.31 o 4 -3 1 28.87 30.36 1.50 o 5 -3 1 17.60 18.36 2.55 o -6 -2 1 21.42 21.49 1.11 o -5 -2 1 161.10 160.39 2.00 o -4 -2 1 214.26 210.39 1.38 o -3 -2 1 224.83 211.87 1.04 o -2 -2 1 822.57 845.51 10.65 o -1 -2 1 184.53 193.56 1.72 o 0 -2 1 1564.35 1523.86 6.20 o 1 -2 1 420.00 419.31 1.26 o 2 -2 1 173.48 181.13 1.15 o 3 -2 1 1901.02 1882.72 10.45 o 4 -2 1 891.39 916.92 4.31 o 5 -2 1 190.13 194.82 2.68 o -6 -1 1 78.08 72.99 1.22 o -5 -1 1 196.25 195.87 2.65 o -4 -1 1 0.82 0.27 1.24 o -3 -1 1 208.42 194.69 1.49 o -2 -1 1 75.04 71.71 0.88 o -1 -1 1 1549.78 1601.01 9.45 o 0 -1 1 478.19 530.14 4.46 o 1 -1 1 1.69 1.82 0.60 o 2 -1 1 184.28 206.48 1.21 o 3 -1 1 726.71 720.43 3.78 o 4 -1 1 175.01 172.51 1.33 o 5 -1 1 119.13 122.88 3.70 o 6 -1 1 86.40 83.84 1.18 o -6 0 1 0.97 1.91 1.04 o -5 0 1 3.36 3.12 0.87 o -4 0 1 265.42 263.61 2.24 o -3 0 1 319.06 298.75 1.58 o -2 0 1 374.16 321.99 1.47 o -1 0 1 7470.12 6970.23 57.38 o 0 0 1 437.76 494.30 0.90 o 1 0 1 1725.01 1684.89 1.81 o 2 0 1 133.23 135.88 0.64 o 3 0 1 832.83 881.35 1.66 o 4 0 1 1161.32 1200.37 2.29 o 5 0 1 117.28 124.32 1.19 o 6 0 1 0.41 0.28 1.00 o -6 1 1 85.75 85.40 2.07 o -5 1 1 55.14 55.12 0.99 o -4 1 1 159.62 164.57 2.00 o -3 1 1 169.23 207.13 1.16 o -2 1 1 1021.16 1073.28 9.94 o -1 1 1 608.62 604.52 1.59 o 0 1 1 1021.68 985.81 7.08 o 1 1 1 2.65 3.45 0.64 o 2 1 1 84.82 80.77 1.26 o 3 1 1 416.68 441.31 4.70 o 4 1 1 128.09 124.55 1.62 o 5 1 1 17.39 19.49 1.08 o 6 1 1 37.02 35.48 1.48 o -6 2 1 122.61 127.98 2.11 o -5 2 1 5.22 7.81 2.06 o -4 2 1 41.18 38.19 1.95 o -3 2 1 452.85 447.44 2.45 o -2 2 1 161.30 123.27 1.47 o -1 2 1 27.47 24.75 1.02 o 0 2 1 4727.80 4535.67 21.98 o 1 2 1 3130.32 3136.66 2.57 o 2 2 1 21.85 24.45 0.46 o 3 2 1 71.45 65.29 0.73 o 4 2 1 421.32 424.13 1.48 o 5 2 1 188.14 190.07 1.59 o 6 2 1 22.34 22.20 1.02 o -6 3 1 55.63 55.93 3.07 o -5 3 1 118.35 115.32 2.74 o -4 3 1 11.92 16.32 2.12 o -3 3 1 16.36 14.60 1.66 o -2 3 1 187.60 181.02 1.47 o -1 3 1 520.83 529.53 3.39 o 0 3 1 30.06 29.55 0.83 o 1 3 1 89.21 84.33 0.66 o 2 3 1 16.77 14.66 1.08 o 3 3 1 40.83 45.33 1.67 o 4 3 1 590.55 613.73 5.39 o 5 3 1 57.35 62.07 2.77 o 6 3 1 10.63 12.51 1.36 o -5 4 1 43.31 42.95 2.86 o -4 4 1 9.90 10.49 2.28 o -3 4 1 6.21 1.62 1.37 o -2 4 1 230.56 221.87 2.83 o -1 4 1 406.29 412.61 4.89 o 0 4 1 758.52 770.96 1.63 o 1 4 1 1841.37 1935.96 2.61 o 2 4 1 427.28 419.33 5.48 o 3 4 1 275.97 285.12 2.77 o 4 4 1 294.04 286.08 6.89 o 5 4 1 77.26 79.08 1.68 o 6 4 1 4.49 5.54 0.82 o -5 5 1 188.82 181.53 3.62 o -4 5 1 98.72 96.13 2.95 o -3 5 1 96.18 95.74 2.03 o -2 5 1 367.67 351.74 2.71 o -1 5 1 50.37 44.07 1.19 o 0 5 1 144.44 158.46 1.72 o 1 5 1 7.17 9.21 0.95 o 2 5 1 1.45 3.24 0.79 o 3 5 1 1.57 2.74 0.86 o 4 5 1 2.34 2.08 0.79 o 5 5 1 130.07 117.75 2.27 o -4 6 1 161.57 157.49 3.38 o -3 6 1 27.04 26.63 2.48 o -2 6 1 98.34 99.25 1.73 o -1 6 1 306.31 315.03 2.99 o 0 6 1 381.47 397.66 2.08 o 1 6 1 179.05 179.94 2.67 o 2 6 1 150.54 151.64 2.04 o 3 6 1 6.70 3.86 1.34 o 4 6 1 326.31 303.99 1.26 o -4 7 1 69.07 65.89 3.55 o -3 7 1 0.37 2.78 1.95 o -2 7 1 36.24 33.74 2.22 o -1 7 1 97.14 98.02 1.72 o 0 7 1 6.94 8.87 4.03 o 1 7 1 27.84 35.60 1.19 o 2 7 1 75.20 83.28 1.12 o 3 7 1 32.38 40.17 2.47 o 4 7 1 69.49 67.88 2.89 o -3 8 1 92.39 94.74 6.66 o -2 8 1 101.87 110.08 2.17 o -1 8 1 246.42 259.98 2.43 o 0 8 1 281.87 291.92 3.09 o 1 8 1 178.49 186.00 3.29 o 2 8 1 43.80 42.99 1.88 o 3 8 1 44.28 43.02 1.08 o -1 9 1 80.94 75.46 3.06 o 0 9 1 55.11 52.75 2.42 o 1 9 1 8.57 10.05 1.51 o 2 9 1 17.47 20.66 1.35 o -3 -8 2 21.47 15.91 2.12 o -2 -8 2 139.06 119.72 10.41 o -1 -8 2 6.94 5.83 2.19 o 0 -8 2 3.12 2.47 1.78 o 1 -8 2 33.36 40.08 4.61 o 2 -8 2 88.71 89.00 2.44 o -4 -7 2 48.99 41.55 1.72 o -3 -7 2 22.16 22.10 1.87 o -2 -7 2 361.97 343.06 5.39 o -1 -7 2 435.12 416.53 2.28 o 0 -7 2 73.13 68.51 3.05 o 1 -7 2 22.59 21.60 5.44 o 2 -7 2 1059.11 1040.31 3.89 o 3 -7 2 71.20 73.20 5.16 o -5 -6 2 36.48 41.23 3.43 o -4 -6 2 71.06 75.30 5.87 o -3 -6 2 117.34 118.16 3.78 o -2 -6 2 167.86 166.02 2.18 o -1 -6 2 169.96 168.97 1.67 o 0 -6 2 19.67 17.97 1.45 o 1 -6 2 6.74 3.56 2.30 o 2 -6 2 154.83 157.96 3.27 o 3 -6 2 42.35 44.29 3.32 o 4 -6 2 80.33 87.71 2.24 o -5 -5 2 109.39 103.48 1.50 o -4 -5 2 173.32 169.76 4.03 o -3 -5 2 124.23 129.27 2.60 o -2 -5 2 220.25 230.41 1.60 o -1 -5 2 830.58 832.85 6.26 o 0 -5 2 241.43 233.39 3.20 o 1 -5 2 2.85 0.41 1.34 o 2 -5 2 300.87 273.36 2.00 o 3 -5 2 1825.96 1866.46 7.99 o 4 -5 2 11.01 9.37 1.54 o 5 -5 2 1.11 6.30 2.77 o -5 -4 2 5.71 6.56 3.38 o -4 -4 2 10.52 10.64 1.16 o -3 -4 2 42.79 48.54 1.22 o -2 -4 2 97.58 88.14 2.13 o -1 -4 2 568.73 555.98 1.69 o 0 -4 2 324.43 325.26 1.52 o 1 -4 2 53.02 55.48 1.69 o 2 -4 2 718.20 715.82 4.87 o 3 -4 2 857.11 857.83 6.39 o 4 -4 2 85.89 82.38 1.90 o 5 -4 2 142.54 144.38 1.22 o -6 -3 2 34.29 36.13 1.60 o -5 -3 2 49.94 50.98 3.25 o -4 -3 2 237.90 245.70 2.53 o -3 -3 2 375.92 392.22 1.53 o -2 -3 2 740.06 733.71 1.72 o -1 -3 2 1029.36 1069.82 4.75 o 0 -3 2 481.48 480.15 2.41 o 1 -3 2 14.51 12.04 2.01 o 2 -3 2 35.38 36.88 1.12 o 3 -3 2 585.71 571.54 4.11 o 4 -3 2 519.37 511.07 1.51 o 5 -3 2 34.61 34.37 1.53 o 6 -3 2 0.33 0.10 2.77 o -6 -2 2 47.45 47.65 1.23 o -5 -2 2 13.75 14.27 1.81 o -4 -2 2 208.38 220.01 1.97 o -3 -2 2 157.23 151.38 1.12 o -2 -2 2 47.01 42.19 0.81 o -1 -2 2 206.38 204.79 2.39 o 0 -2 2 1756.83 1741.30 3.88 o 1 -2 2 0.87 1.93 0.82 o 2 -2 2 1.43 0.57 0.65 o 3 -2 2 617.54 592.95 1.36 o 4 -2 2 282.44 288.23 1.20 o 5 -2 2 1.77 0.54 0.54 o 6 -2 2 67.38 72.08 2.66 o -6 -1 2 85.98 88.22 1.29 o -5 -1 2 55.12 55.09 1.95 o -4 -1 2 63.45 63.15 1.67 o -3 -1 2 150.75 155.71 1.08 o -2 -1 2 233.92 218.47 1.32 o -1 -1 2 110.62 87.87 0.74 o 0 -1 2 43.23 44.57 0.67 o 1 -1 2 433.25 494.31 1.81 o 2 -1 2 218.08 208.34 3.21 o 3 -1 2 384.95 400.01 2.26 o 4 -1 2 412.90 406.13 1.85 o 5 -1 2 152.73 150.26 1.68 o 6 -1 2 16.67 16.44 2.29 o -6 0 2 81.63 85.80 1.54 o -5 0 2 4.72 4.72 0.89 o -4 0 2 19.86 23.33 2.64 o -3 0 2 276.75 294.40 1.89 o -2 0 2 2.56 1.17 0.74 o -1 0 2 1464.72 1449.30 8.21 o 0 0 2 1318.24 1255.33 3.70 o 1 0 2 2676.18 2594.54 2.48 o 2 0 2 42.44 37.70 0.82 o 3 0 2 348.75 349.95 3.41 o 4 0 2 501.42 520.16 1.66 o 5 0 2 10.89 12.65 1.38 o 6 0 2 27.94 27.55 2.43 o -6 1 2 0.33 1.01 0.90 o -5 1 2 143.06 134.90 2.55 o -4 1 2 22.06 19.64 0.63 o -3 1 2 682.74 718.12 1.19 o -2 1 2 1452.91 1536.51 3.18 o -1 1 2 2665.74 2615.13 3.21 o 0 1 2 347.72 334.81 2.44 o 1 1 2 2.94 1.99 0.18 o 2 1 2 8.02 5.62 1.26 o 3 1 2 320.34 290.47 1.05 o 4 1 2 43.62 44.03 0.84 o 5 1 2 3.30 5.62 1.56 o 6 1 2 4.58 5.66 0.98 o -6 2 2 46.05 53.33 2.53 o -5 2 2 240.67 232.97 2.56 o -4 2 2 27.47 24.26 1.61 o -3 2 2 35.30 29.14 3.00 o -2 2 2 808.68 812.56 2.54 o -1 2 2 188.28 181.10 1.21 o 0 2 2 3427.60 3349.78 7.57 o 1 2 2 1581.28 1424.09 67.54 o 2 2 2 335.67 318.46 3.69 o 3 2 2 4.23 2.97 0.40 o 4 2 2 295.54 290.02 1.05 o 5 2 2 209.02 201.16 1.92 o 6 2 2 5.72 5.77 0.90 o -6 3 2 108.62 109.11 2.37 o -5 3 2 91.03 98.48 2.84 o -4 3 2 197.26 161.77 1.24 o -3 3 2 11.05 7.86 1.73 o -2 3 2 2220.11 2342.95 4.64 o -1 3 2 470.55 479.08 1.38 o 0 3 2 110.02 109.73 0.58 o 1 3 2 9.91 6.72 0.54 o 2 3 2 136.92 126.03 1.93 o 3 3 2 273.91 281.91 2.26 o 4 3 2 158.38 155.57 2.69 o 5 3 2 37.74 36.26 1.20 o 6 3 2 3.25 2.71 0.98 o -5 4 2 22.84 28.32 2.82 o -4 4 2 157.32 142.48 2.68 o -3 4 2 19.97 18.99 1.98 o -2 4 2 180.54 169.52 0.87 o -1 4 2 1061.77 1083.04 10.38 o 0 4 2 420.72 429.34 5.18 o 1 4 2 16.96 23.42 0.52 o 2 4 2 2653.23 2715.81 25.65 o 3 4 2 646.97 654.35 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