#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2205659.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_2205659_Fobs loop_ _publ_author_name 'Zompa, Leverett J.' _publ_section_title ; trans-Imidazole isomer of the bis(L-histidinato)cobalt(III) complex ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m849 _journal_page_last m851 _journal_volume 61 _journal_year 2005 _space_group_IT_number 5 _symmetry_space_group_name_Hall 'C 2y' _symmetry_space_group_name_H-M 'C 1 2 1' _cell_angle_alpha 90.000 _cell_angle_beta 108.189 _cell_angle_gamma 90.000 _cell_length_a 29.3980 _cell_length_b 9.8390 _cell_length_c 13.5900 _exptl_crystal_F_000 1887.20 _reflns_d_resolution_high 0.7686 _[local]_cod_data_source_file bv6016Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' COLHIS in C2' _shelx_refln_list_code 4 _shelx_f_calc_maximum 304.91 _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' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -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 0 -12 0 142.23 74.10 46.10 o 2 -12 0 450.73 385.39 53.37 o 4 -12 0 667.43 661.38 60.04 o 6 -12 0 38.94 61.35 47.65 o 8 -12 0 203.52 204.80 55.88 o 10 -12 0 14.31 -0.14 40.99 o 12 -12 0 252.29 218.66 52.92 o 1 -11 0 1020.93 1077.65 44.62 o 3 -11 0 67.27 -5.64 36.64 o 5 -11 0 318.16 300.71 43.75 o 7 -11 0 1167.04 1106.84 63.50 o 9 -11 0 1060.68 1093.02 65.27 o 11 -11 0 45.56 52.26 36.76 o 13 -11 0 30.07 55.57 39.33 o 15 -11 0 37.13 105.25 43.32 o 17 -11 0 220.64 224.54 55.50 o 0 -10 0 1357.61 1296.97 48.05 o 2 -10 0 1344.67 1319.31 47.06 o 4 -10 0 1372.94 1517.66 51.91 o 6 -10 0 342.80 335.17 34.37 o 8 -10 0 5.41 -3.98 23.53 o 10 -10 0 508.95 502.67 37.25 o 12 -10 0 996.18 1017.70 42.28 o 14 -10 0 471.75 445.66 57.46 o 16 -10 0 408.84 442.04 52.60 o 18 -10 0 8.13 -32.85 63.77 o 20 -10 0 444.94 443.27 59.36 o 22 -10 0 165.81 83.35 57.05 o 1 -9 0 484.08 477.67 24.68 o 3 -9 0 318.98 293.59 31.04 o 5 -9 0 1616.46 1629.47 56.70 o 7 -9 0 2181.36 2098.62 73.17 o 9 -9 0 1072.72 1098.88 44.21 o 11 -9 0 461.84 384.86 34.57 o 13 -9 0 257.62 237.73 31.39 o 15 -9 0 1833.59 1842.00 59.58 o 17 -9 0 91.80 91.96 28.37 o 19 -9 0 179.73 157.74 46.62 o 21 -9 0 907.10 987.59 66.48 o 23 -9 0 61.85 100.50 47.21 o 25 -9 0 60.61 -5.63 47.77 o 0 -8 0 5014.89 4693.90 195.86 o 2 -8 0 596.81 622.07 35.27 o 4 -8 0 124.92 89.35 23.81 o 6 -8 0 989.27 980.32 42.06 o 8 -8 0 308.93 379.23 32.98 o 10 -8 0 5429.34 5964.39 209.12 o 12 -8 0 972.58 975.99 42.47 o 14 -8 0 88.57 103.90 27.24 o 16 -8 0 1778.54 1811.76 58.64 o 18 -8 0 247.19 369.81 35.42 o 20 -8 0 365.14 411.54 34.47 o 22 -8 0 401.00 391.15 55.50 o 24 -8 0 274.86 216.71 56.21 o 26 -8 0 1845.42 1950.73 83.63 o 28 -8 0 400.48 602.00 75.15 o 1 -7 0 419.16 402.36 46.30 o 3 -7 0 39.35 38.86 20.80 o 5 -7 0 15757.25 15249.24 379.36 o 7 -7 0 3032.40 2750.71 103.83 o 9 -7 0 713.88 730.44 36.67 o 11 -7 0 8392.74 8409.92 264.38 o 13 -7 0 14.72 28.48 24.28 o 15 -7 0 2035.94 1944.04 73.00 o 17 -7 0 410.79 458.16 37.69 o 19 -7 0 544.15 579.49 38.65 o 21 -7 0 2163.07 2054.08 64.46 o 23 -7 0 907.57 941.70 42.48 o 25 -7 0 226.93 306.43 53.95 o 27 -7 0 55.95 57.08 44.83 o 29 -7 0 50.80 91.39 56.38 o 0 -6 0 3814.16 4054.43 143.58 o 2 -6 0 7975.95 7778.66 309.34 o 4 -6 0 4850.53 4798.03 176.68 o 6 -6 0 2063.22 1973.30 85.44 o 8 -6 0 273.70 200.97 23.72 o 10 -6 0 6718.79 6884.40 283.68 o 12 -6 0 3178.81 2932.14 119.28 o 14 -6 0 2318.06 2435.32 99.02 o 16 -6 0 1058.26 1095.23 43.56 o 18 -6 0 7.78 13.73 26.34 o 20 -6 0 296.78 264.61 31.69 o 22 -6 0 182.03 232.93 31.60 o 24 -6 0 2016.07 1954.25 58.88 o 26 -6 0 2705.44 2858.44 88.89 o 28 -6 0 379.82 287.09 53.04 o 30 -6 0 215.54 242.87 53.09 o 32 -6 0 177.79 166.54 58.45 o 1 -5 0 1932.85 1855.48 56.77 o 3 -5 0 8689.90 7819.71 295.05 o 5 -5 0 7413.35 7158.58 291.48 o 7 -5 0 7113.34 6641.52 294.40 o 9 -5 0 13435.72 13489.91 421.49 o 11 -5 0 7063.25 8144.47 323.53 o 13 -5 0 922.05 756.80 34.81 o 15 -5 0 136.27 135.59 27.47 o 17 -5 0 1895.77 1967.59 83.16 o 19 -5 0 2676.44 2693.31 101.52 o 21 -5 0 377.20 311.20 33.99 o 23 -5 0 781.08 694.83 40.92 o 25 -5 0 2458.87 2492.28 102.16 o 27 -5 0 948.86 1024.63 44.39 o 29 -5 0 1128.98 1150.28 66.70 o 31 -5 0 308.38 328.48 59.92 o 33 -5 0 466.90 326.55 70.23 o 0 -4 0 17727.40 18627.60 376.98 o 2 -4 0 1666.46 1925.24 75.89 o 4 -4 0 14008.08 12984.74 342.07 o 6 -4 0 34371.78 31244.03 539.14 o 8 -4 0 2082.67 2016.34 79.76 o 10 -4 0 1772.47 1932.24 69.67 o 12 -4 0 9927.60 9105.68 345.46 o 14 -4 0 4113.02 3973.74 155.33 o 16 -4 0 1252.36 1202.72 54.58 o 18 -4 0 169.44 173.12 27.47 o 20 -4 0 1547.26 1623.21 55.89 o 22 -4 0 1435.59 1455.90 49.46 o 24 -4 0 889.08 943.02 44.92 o 26 -4 0 67.03 8.29 32.38 o 28 -4 0 2448.48 2432.75 91.24 o 30 -4 0 1436.13 1581.00 74.58 o 32 -4 0 68.53 14.07 52.82 o 34 -4 0 499.74 644.79 66.87 o 1 -3 0 47020.82 42833.23 349.14 o 3 -3 0 9609.77 10403.86 259.13 o 5 -3 0 40610.93 43872.71 545.32 o 7 -3 0 5157.00 5257.04 215.29 o 9 -3 0 6773.15 7206.10 266.87 o 11 -3 0 2593.89 2503.18 97.35 o 13 -3 0 971.25 939.22 36.44 o 15 -3 0 385.26 370.56 27.56 o 17 -3 0 5738.54 5139.93 178.00 o 19 -3 0 5365.20 5296.48 158.11 o 21 -3 0 594.47 744.47 39.45 o 23 -3 0 2371.12 2193.83 80.97 o 25 -3 0 2634.47 2598.80 82.94 o 27 -3 0 159.62 162.95 32.17 o 29 -3 0 1836.76 1771.35 52.15 o 31 -3 0 233.42 105.53 48.62 o 33 -3 0 140.96 71.64 52.07 o 35 -3 0 1056.57 1155.09 83.00 o 0 -2 0 92967.09 71997.20 514.23 o 2 -2 0 54605.18 51066.31 451.00 o 4 -2 0 2555.20 2413.20 80.15 o 6 -2 0 854.24 626.68 26.61 o 8 -2 0 16458.97 15336.41 326.11 o 10 -2 0 1627.44 1857.29 79.10 o 12 -2 0 1857.41 2017.89 74.95 o 14 -2 0 7187.83 6731.16 288.72 o 16 -2 0 1295.01 1120.55 49.67 o 18 -2 0 11440.65 11657.07 362.87 o 20 -2 0 1182.00 1102.25 49.24 o 22 -2 0 3143.63 2800.26 109.07 o 24 -2 0 4237.81 4001.99 182.41 o 26 -2 0 721.36 685.92 40.98 o 28 -2 0 1469.57 1434.88 51.20 o 30 -2 0 1354.60 1324.84 48.39 o 32 -2 0 559.70 523.04 57.57 o 34 -2 0 239.09 216.78 59.67 o 3 -1 0 12092.07 9175.24 162.14 o 5 -1 0 42736.23 45285.91 412.87 o 7 -1 0 5057.42 3804.77 159.52 o 9 -1 0 5204.06 5182.56 196.30 o 11 -1 0 9713.99 9818.41 290.58 o 13 -1 0 4361.25 4367.40 156.52 o 15 -1 0 6390.22 6270.87 292.45 o 17 -1 0 6320.41 6075.08 292.87 o 19 -1 0 1205.24 1236.32 45.97 o 21 -1 0 2954.47 2646.74 98.62 o 23 -1 0 1256.43 1257.46 45.93 o 25 -1 0 296.83 264.72 34.38 o 27 -1 0 269.79 178.81 34.16 o 29 -1 0 879.46 837.13 43.96 o 31 -1 0 3426.04 3569.32 95.02 o 33 -1 0 273.49 204.05 53.95 o 35 -1 0 448.20 311.40 65.37 o 4 0 0 3172.22 1861.90 82.20 o 6 0 0 28770.69 29347.25 342.48 o 8 0 0 19378.97 17985.51 319.98 o 10 0 0 835.45 619.65 25.80 o 12 0 0 7541.50 7058.01 260.09 o 14 0 0 1679.19 1627.28 57.15 o 16 0 0 4666.57 4686.07 170.83 o 18 0 0 1875.81 1704.96 68.05 o 20 0 0 145.58 185.46 29.24 o 22 0 0 37.67 41.45 27.12 o 24 0 0 16.67 7.30 31.04 o 26 0 0 3524.16 3285.47 143.90 o 28 0 0 996.63 973.21 47.71 o 30 0 0 1.43 58.62 30.26 o 32 0 0 890.56 869.09 64.89 o 34 0 0 362.02 321.88 60.67 o 36 0 0 1368.99 1434.72 91.18 o 3 1 0 12266.44 9105.81 163.36 o 5 1 0 42349.91 42000.79 397.74 o 7 1 0 5166.66 3424.30 162.36 o 9 1 0 5832.15 5770.17 208.81 o 11 1 0 11270.17 12253.37 320.23 o 13 1 0 4635.87 4701.40 159.63 o 15 1 0 6206.97 5838.91 189.12 o 17 1 0 6245.10 5839.48 194.62 o 19 1 0 1099.97 1046.51 52.99 o 21 1 0 3048.13 2742.05 104.71 o 23 1 0 1358.75 1119.83 49.08 o 25 1 0 169.20 154.91 31.63 o 27 1 0 316.68 316.17 38.00 o 29 1 0 991.88 1040.14 47.66 o 31 1 0 3273.38 3243.11 91.63 o 33 1 0 338.91 296.38 56.78 o 35 1 0 395.25 318.43 67.92 o -12 -12 1 355.22 333.06 59.59 o -10 -12 1 824.41 859.25 74.84 o -8 -12 1 151.24 158.08 51.65 o -6 -12 1 361.23 459.14 56.44 o -4 -12 1 16.77 3.77 42.83 o -2 -12 1 365.44 422.88 52.68 o 0 -12 1 747.02 778.60 86.68 o 2 -12 1 111.40 72.33 39.14 o 4 -12 1 212.96 224.13 50.98 o 6 -12 1 83.87 146.37 45.36 o 8 -12 1 76.99 64.40 47.48 o 10 -12 1 637.16 560.19 67.84 o -19 -11 1 11.20 51.23 47.69 o -17 -11 1 30.26 50.76 44.37 o -15 -11 1 145.39 193.04 49.16 o -13 -11 1 114.45 184.94 49.53 o -11 -11 1 330.99 343.26 47.21 o -9 -11 1 87.32 37.70 40.43 o -7 -11 1 350.49 360.47 46.29 o -5 -11 1 1663.24 1599.91 75.45 o -3 -11 1 322.70 238.20 44.24 o -1 -11 1 795.35 696.38 41.14 o 1 -11 1 524.51 468.87 34.75 o 3 -11 1 812.93 785.09 59.73 o 5 -11 1 1516.76 1875.44 73.32 o 7 -11 1 184.56 173.16 43.63 o 9 -11 1 31.96 47.68 36.42 o 11 -11 1 176.78 193.82 45.20 o 13 -11 1 404.86 441.40 56.06 o 15 -11 1 363.48 405.92 57.56 o 17 -11 1 69.31 -10.42 74.90 o -22 -10 1 86.18 20.21 48.61 o -20 -10 1 115.45 175.78 72.70 o -18 -10 1 464.33 649.26 59.56 o -16 -10 1 80.16 23.86 39.41 o -14 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2059.54 71.28 o 19 -7 1 563.40 497.76 38.55 o 21 -7 1 500.91 435.46 35.67 o 23 -7 1 718.02 661.60 38.97 o 25 -7 1 30.24 45.22 43.10 o 27 -7 1 1094.55 1263.40 77.47 o 29 -7 1 99.39 102.04 57.24 o -32 -6 1 0.41 49.78 55.12 o -30 -6 1 515.11 546.28 58.93 o -28 -6 1 705.87 729.43 60.21 o -26 -6 1 423.12 367.51 35.20 o -24 -6 1 1021.30 1030.89 46.84 o -22 -6 1 63.79 73.36 28.56 o -20 -6 1 831.92 935.91 42.74 o -18 -6 1 2896.76 2657.24 95.21 o -16 -6 1 1949.29 2136.54 85.17 o -14 -6 1 8480.35 8225.01 282.22 o -12 -6 1 6578.55 6675.81 278.84 o -10 -6 1 6796.54 6669.48 283.15 o -8 -6 1 3799.57 3983.92 151.41 o -6 -6 1 12232.79 11823.97 380.17 o -4 -6 1 8138.19 7487.38 313.23 o -2 -6 1 2359.24 2539.33 98.58 o 0 -6 1 4163.66 3946.03 106.88 o 2 -6 1 5977.63 5708.42 281.90 o 4 -6 1 763.74 741.58 30.74 o 6 -6 1 5127.07 4625.23 164.43 o 8 -6 1 5835.31 6117.35 268.08 o 10 -6 1 9214.31 9053.60 309.87 o 12 -6 1 4836.94 4863.32 223.44 o 14 -6 1 6408.07 6508.32 242.34 o 16 -6 1 878.01 829.31 40.72 o 18 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