#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/25/2012599.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_2012599_Fobs loop_ _publ_author_name 'Ercan, Filiz' 'Atakol, Orhan' 'Ar\?ic\?i, Cengiz' 'Svoboda, Ingrid' 'Fuess, Hartmut' _publ_section_title ; Three heterotrinuclear Schiff base complexes of nickel(II) with cobalt(II), copper(II) and manganese(II) ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m193 _journal_page_last m196 _journal_volume 58 _journal_year 2002 _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 101.252 _cell_angle_gamma 90.000 _cell_length_a 10.9520 _cell_length_b 10.2387 _cell_length_c 21.0884 _exptl_crystal_F_000 1078.00 _reflns_d_resolution_high 0.8011 _[local]_cod_data_source_file ob1055IIsup3.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' OB1055' _shelx_refln_list_code 4 _shelx_f_calc_maximum 300.90 _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 4124.59 9942.81 96.05 o 4 0 0 15406.22 17037.00 187.88 o 6 0 0 3199.12 1482.79 43.63 o 8 0 0 1940.74 2772.33 89.53 o 10 0 0 2412.73 2965.32 85.80 o 12 0 0 31.85 1.13 9.64 o 1 1 0 6157.49 2168.25 39.17 o 2 1 0 7523.84 15757.38 128.84 o 3 1 0 2457.20 3884.06 78.14 o 4 1 0 9921.84 13642.40 172.64 o 5 1 0 17894.74 18411.18 230.28 o 6 1 0 30.74 10.66 18.48 o 7 1 0 177.35 41.78 11.42 o 8 1 0 4.10 10.92 11.85 o 9 1 0 145.75 285.33 23.16 o 10 1 0 18.35 45.35 12.52 o 11 1 0 1613.69 1414.56 42.68 o 12 1 0 88.06 69.87 13.16 o 13 1 0 0.95 -13.33 18.68 o 0 2 0 16136.11 11342.96 107.09 o 1 2 0 8599.50 7459.21 90.97 o 2 2 0 4169.34 3766.82 73.59 o 3 2 0 599.84 844.64 23.79 o 4 2 0 768.77 555.03 16.26 o 5 2 0 84.44 135.03 11.07 o 6 2 0 10149.36 9867.57 198.35 o 7 2 0 179.43 -9.24 24.46 o 8 2 0 27.97 18.10 11.30 o 9 2 0 438.02 632.86 30.51 o 10 2 0 1275.73 1580.14 48.66 o 11 2 0 421.19 531.32 26.88 o 12 2 0 0.33 41.98 12.49 o 13 2 0 5.03 1.83 9.24 o 1 3 0 286.98 832.71 22.90 o 2 3 0 8547.03 7237.76 117.71 o 3 3 0 7.61 6.57 16.56 o 4 3 0 9265.49 10000.59 168.55 o 5 3 0 3790.55 3611.42 80.37 o 6 3 0 5143.48 5964.86 162.05 o 7 3 0 360.17 392.48 20.23 o 8 3 0 170.25 547.55 29.75 o 9 3 0 182.60 345.19 24.43 o 10 3 0 96.75 59.35 13.13 o 11 3 0 203.80 202.75 17.58 o 12 3 0 564.51 347.48 22.06 o 13 3 0 0.03 -7.93 9.59 o 0 4 0 5555.92 7916.89 131.21 o 1 4 0 25448.88 30799.62 268.04 o 2 4 0 754.10 915.41 28.65 o 3 4 0 5.69 2.76 15.40 o 4 4 0 2853.76 3829.18 114.36 o 5 4 0 226.44 202.73 13.74 o 6 4 0 288.67 445.43 21.76 o 7 4 0 1519.46 981.68 35.93 o 8 4 0 74.68 127.33 16.18 o 9 4 0 1650.57 2043.75 55.13 o 10 4 0 222.76 282.30 22.02 o 11 4 0 118.33 185.09 18.48 o 12 4 0 4.04 17.84 10.46 o 1 5 0 592.58 308.66 13.95 o 2 5 0 3272.42 2800.16 69.37 o 3 5 0 418.68 699.13 21.68 o 4 5 0 3386.15 3589.77 88.15 o 5 5 0 622.41 506.19 21.25 o 6 5 0 2451.40 2693.25 72.89 o 7 5 0 129.44 276.84 22.78 o 8 5 0 37.87 15.14 11.97 o 9 5 0 215.33 250.80 23.77 o 10 5 0 61.13 17.05 11.65 o 11 5 0 3.79 -8.37 10.46 o 12 5 0 426.02 267.01 16.02 o 0 6 0 2258.78 1560.47 45.32 o 1 6 0 1282.09 1043.01 29.73 o 2 6 0 3959.15 5482.53 151.67 o 3 6 0 22.74 38.67 10.37 o 4 6 0 241.61 126.51 13.42 o 5 6 0 60.98 -16.30 31.20 o 6 6 0 331.66 804.91 33.24 o 7 6 0 1974.39 1632.26 47.38 o 8 6 0 408.00 481.44 29.47 o 9 6 0 613.68 558.89 29.88 o 10 6 0 97.45 56.39 12.41 o 11 6 0 42.13 82.91 14.18 o 1 7 0 170.12 685.36 24.49 o 2 7 0 39.74 18.88 9.38 o 3 7 0 2481.76 3125.12 86.26 o 4 7 0 910.58 858.76 34.74 o 5 7 0 826.67 531.20 27.62 o 6 7 0 473.34 564.53 29.18 o 7 7 0 1.14 39.88 14.20 o 8 7 0 73.16 148.07 18.16 o 9 7 0 0.79 14.32 10.43 o 10 7 0 5.43 -18.18 18.18 o 11 7 0 165.41 26.12 12.15 o 0 8 0 1061.44 709.88 30.39 o 1 8 0 0.82 8.13 10.69 o 2 8 0 986.73 1370.91 42.57 o 3 8 0 1331.43 1551.22 46.19 o 4 8 0 283.98 399.12 25.40 o 5 8 0 25.58 0.00 32.77 o 6 8 0 284.96 86.94 15.98 o 7 8 0 205.31 220.79 19.64 o 8 8 0 1100.53 1132.85 36.00 o 9 8 0 1.81 7.96 20.28 o 10 8 0 196.41 156.18 13.25 o 1 9 0 123.74 65.40 13.65 o 2 9 0 333.21 335.21 22.37 o 3 9 0 1664.79 1637.04 48.85 o 4 9 0 189.78 170.55 20.86 o 5 9 0 568.89 341.28 26.19 o 6 9 0 57.69 37.27 13.48 o 7 9 0 694.85 1054.40 38.26 o 8 9 0 12.30 -19.23 25.24 o 9 9 0 83.28 6.65 9.44 o 0 10 0 497.40 341.55 23.54 o 1 10 0 235.63 175.81 17.69 o 2 10 0 1228.50 1109.99 40.11 o 3 10 0 37.47 58.97 11.85 o 4 10 0 50.91 -34.16 34.16 o 5 10 0 6.90 -25.53 28.44 o 6 10 0 1.73 4.36 24.28 o 7 10 0 375.28 226.69 15.87 o 8 10 0 213.24 141.63 14.35 o 1 11 0 32.22 10.34 29.25 o 2 11 0 320.10 201.35 19.50 o 3 11 0 176.41 82.43 14.44 o 4 11 0 699.23 525.41 25.96 o 5 11 0 73.17 55.14 12.58 o 6 11 0 285.85 194.27 15.29 o 0 12 0 105.52 72.28 12.23 o 1 12 0 221.92 56.23 11.42 o 2 12 0 117.93 50.90 12.26 o 3 12 0 3.36 1.42 8.83 o 4 12 0 88.29 46.86 10.66 o -13 0 1 6.61 -2.21 9.09 o -11 0 1 2275.90 1995.52 57.18 o -9 0 1 576.84 760.75 33.74 o -7 0 1 573.31 185.25 13.92 o -5 0 1 30042.73 35248.42 317.47 o -3 0 1 6597.87 9810.04 118.97 o -1 0 1 90538.14 107497.52 1455.74 o 1 0 1 223.80 901.09 23.24 o 3 0 1 9077.88 13932.52 147.43 o 5 0 1 35792.55 47818.96 380.94 o 7 0 1 1469.42 2524.27 77.22 o 9 0 1 2994.69 4649.95 123.69 o 11 0 1 487.80 273.54 22.38 o 13 0 1 143.51 153.61 12.52 o -13 1 1 40.75 1.42 10.52 o -12 1 1 420.46 200.91 18.69 o -11 1 1 101.50 126.52 18.88 o -10 1 1 843.07 981.79 39.10 o -9 1 1 272.05 321.37 23.56 o -8 1 1 163.12 270.05 19.70 o -7 1 1 805.39 832.52 25.73 o -6 1 1 5949.47 4095.35 121.48 o -5 1 1 2113.92 2296.09 57.51 o -4 1 1 147.04 26.50 6.48 o -3 1 1 233.85 534.45 15.78 o -2 1 1 4596.80 4059.53 65.43 o -1 1 1 1364.52 1658.20 34.31 o 0 1 1 78674.00 110872.05 8962.58 o 1 1 1 17194.32 16807.14 113.53 o 2 1 1 1270.43 1763.02 45.48 o 3 1 1 1501.18 2597.36 65.53 o 4 1 1 19592.13 23949.00 232.92 o 5 1 1 1897.19 2893.93 65.85 o 6 1 1 880.46 256.89 14.37 o 8 1 1 35.03 6.74 12.32 o 9 1 1 14.59 9.85 11.01 o 10 1 1 1118.71 1504.93 47.17 o 11 1 1 477.08 451.17 28.02 o 12 1 1 57.28 128.29 14.50 o 13 1 1 42.63 104.64 10.89 o -13 2 1 6.35 -3.25 10.20 o -12 2 1 261.16 219.91 18.97 o -11 2 1 1647.68 1508.42 44.63 o -10 2 1 465.37 413.87 27.81 o -9 2 1 30.89 25.83 13.97 o -8 2 1 204.37 160.59 17.49 o -7 2 1 1644.35 1416.11 48.25 o -6 2 1 244.81 296.01 16.07 o -5 2 1 9406.83 10076.76 178.73 o -4 2 1 5151.11 4874.81 107.23 o -3 2 1 286.55 357.35 11.68 o -2 2 1 10953.55 16598.46 151.81 o -1 2 1 49446.75 64441.20 279.22 o 0 2 1 23811.88 31345.32 1146.85 o 1 2 1 1571.14 5189.19 77.11 o 2 2 1 42.96 365.04 10.66 o 3 2 1 2505.06 3864.73 85.67 o 4 2 1 2936.62 3779.78 97.86 o 5 2 1 7725.12 7663.18 158.04 o 6 2 1 586.30 205.95 14.42 o 7 2 1 0.41 19.72 9.09 o 8 2 1 281.72 684.12 31.96 o 9 2 1 983.22 1491.14 45.47 o 10 2 1 291.77 438.35 29.75 o 11 2 1 87.56 17.00 32.54 o 12 2 1 88.54 28.01 11.42 o 13 2 1 2.55 2.21 17.98 o -13 3 1 220.84 85.70 12.29 o -12 3 1 49.15 11.85 11.36 o -11 3 1 2.02 0.00 23.76 o -10 3 1 617.96 841.64 35.75 o -9 3 1 237.67 382.81 24.76 o -8 3 1 92.85 120.71 17.95 o -7 3 1 654.41 443.33 21.25 o -6 3 1 3881.53 4266.08 95.75 o -5 3 1 2413.61 1928.53 60.86 o -4 3 1 346.71 309.64 13.11 o -3 3 1 1429.52 1161.48 36.86 o -2 3 1 2973.11 3670.33 89.64 o -1 3 1 14329.40 19204.44 177.27 o 0 3 1 3223.43 7501.08 82.40 o 1 3 1 28810.31 28445.54 221.34 o 2 3 1 87.71 67.46 6.54 o 3 3 1 2996.62 4814.96 107.17 o 4 3 1 2556.51 2733.94 63.52 o 5 3 1 1909.18 2639.70 70.46 o 6 3 1 657.46 582.68 22.18 o 7 3 1 110.11 61.01 9.47 o 8 3 1 154.78 228.50 20.34 o 9 3 1 61.60 122.65 16.15 o 10 3 1 410.41 500.86 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2775.48 3005.78 100.31 o -2 8 1 77.95 36.84 13.39 o -1 8 1 944.43 698.43 31.20 o 0 8 1 9.46 -16.53 21.06 o 1 8 1 457.06 866.16 34.12 o 2 8 1 222.03 187.84 18.80 o 3 8 1 1796.94 1684.25 48.65 o 4 8 1 21.23 -24.95 27.92 o 5 8 1 105.75 -6.68 27.57 o 6 8 1 181.16 295.28 23.94 o 7 8 1 668.47 1034.93 38.46 o 8 8 1 186.74 136.91 17.98 o 9 8 1 3.72 38.20 12.08 o 10 8 1 7.39 24.14 9.64 o -9 9 1 11.29 0.00 16.67 o -8 9 1 514.14 497.73 23.95 o -7 9 1 103.63 97.09 15.25 o -6 9 1 753.52 428.12 25.87 o -5 9 1 10.36 0.00 26.52 o -4 9 1 717.34 757.56 34.85 o -3 9 1 83.10 151.18 18.19 o -2 9 1 237.43 226.34 21.88 o -1 9 1 1.75 -8.80 11.04 o 0 9 1 359.27 150.56 12.09 o 1 9 1 343.29 236.71 20.98 o 2 9 1 1122.87 1156.44 41.58 o 3 9 1 176.11 266.07 23.18 o 4 9 1 0.11 4.01 12.90 o 5 9 1 420.08 376.77 25.11 o 6 9 1 75.12 282.32 21.03 o 7 9 1 501.05 343.48 23.77 o 8 9 1 388.51 287.57 19.09 o 9 9 1 32.33 13.83 8.25 o -8 10 1 15.12 -12.40 19.38 o -7 10 1 172.36 228.81 17.03 o -6 10 1 38.08 13.30 25.45 o -5 10 1 24.37 -24.20 24.20 o -4 10 1 164.83 95.18 16.01 o -3 10 1 1149.39 941.07 36.93 o -2 10 1 443.47 431.56 26.77 o -1 10 1 240.99 208.53 18.86 o 0 10 1 152.92 119.45 11.84 o 1 10 1 146.08 269.61 22.05 o 2 10 1 2.31 19.84 10.81 o 3 10 1 272.26 168.59 20.19 o 4 10 1 103.29 95.93 14.26 o 5 10 1 561.66 415.90 26.33 o 6 10 1 263.92 152.20 17.64 o 7 10 1 432.20 460.70 22.09 o 8 10 1 14.26 48.89 12.17 o -6 11 1 3.11 -2.82 9.47 o -5 11 1 400.15 222.39 17.93 o -4 11 1 505.04 370.29 22.90 o -3 11 1 0.08 -9.32 11.30 o -2 11 1 341.34 244.07 20.60 o 0 11 1 18.15 -5.05 16.68 o 1 11 1 414.13 176.84 16.65 o 2 11 1 510.95 373.19 24.97 o 3 11 1 146.72 174.09 18.88 o 4 11 1 3.14 -5.08 9.99 o 5 11 1 69.74 103.02 12.20 o 6 11 1 68.33 101.54 12.20 o -4 12 1 132.48 35.80 11.45 o -3 12 1 60.60 31.11 9.24 o -2 12 1 82.80 17.55 9.70 o -1 12 1 110.91 68.04 13.07 o 0 12 1 58.85 42.25 6.87 o 1 12 1 149.33 85.13 14.12 o 2 12 1 51.55 18.80 8.37 o 3 12 1 2.56 2.79 18.36 o 4 12 1 114.88 21.82 10.23 o -12 0 2 1222.99 810.46 34.67 o -10 0 2 32.17 46.83 13.83 o -8 0 2 235.55 438.77 24.78 o -6 0 2 24728.12 28487.29 320.44 o -4 0 2 8932.36 16977.14 184.92 o -2 0 2 439.64 243.22 7.48 o 0 0 2 27177.91 20286.60 441.92 o 2 0 2 8849.42 11411.13 114.68 o 4 0 2 26673.54 39603.86 303.64 o 6 0 2 332.95 1108.27 33.83 o 8 0 2 1705.49 2822.62 77.02 o 10 0 2 144.35 189.37 21.44 o 12 0 2 1.32 8.19 15.31 o -13 1 2 78.24 11.97 18.91 o -12 1 2 6.47 14.12 21.55 o -11 1 2 2171.75 1965.28 57.70 o -9 1 2 585.35 697.04 32.44 o -8 1 2 0.22 4.27 10.66 o -7 1 2 3669.20 3201.67 86.01 o -6 1 2 123.12 85.30 11.53 o -5 1 2 7342.96 6251.69 132.89 o -4 1 2 3034.33 2439.03 52.06 o -3 1 2 3197.38 5521.95 95.64 o -2 1 2 984.56 1272.51 38.13 o -1 1 2 32490.18 34789.90 171.65 o 0 1 2 10273.37 10095.57 652.60 o 1 1 2 118.14 38.59 4.04 o 2 1 2 0.69 591.50 16.76 o 3 1 2 886.70 2101.07 61.31 o 4 1 2 34.38 63.65 7.38 o 5 1 2 5105.23 5075.81 125.66 o 6 1 2 854.67 797.98 26.14 o 7 1 2 131.91 175.74 15.08 o 8 1 2 50.48 170.44 18.21 o 9 1 2 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