#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2011506.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_2011506_Fobs loop_ _publ_author_name 'Elmali, Ayhan' 'Zeyrek, C. Tugundefinedrul' 'Elerman, Yalcundefined\?in' 'Svoboda, Ingrid' _publ_section_title ; [N,N'-Bis(5-bromosalicylidene)-1,3-diaminopropane]nickel(II) and [N,N'-bis(5-chlorosalicylidene)-1,3-diaminopropane]copper(II) ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1302 _journal_page_last 1304 _journal_volume 56 _journal_year 2000 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 94.060 _cell_angle_gamma 90.000 _cell_length_a 21.0220 _cell_length_b 8.1400 _cell_length_c 9.4160 _exptl_crystal_F_000 836.00 _reflns_d_resolution_high 0.8116 _[local]_cod_data_source_file fr1285IIsup3.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' FR1285_2 Cu (tz30Cu)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 190.27 _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+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 12472.96 11789.01 55.12 o 4 0 0 12482.28 11414.62 71.96 o 6 0 0 2331.79 1946.69 38.28 o 8 0 0 6541.53 5748.42 148.32 o 10 0 0 869.15 680.99 15.31 o 12 0 0 4332.92 3669.13 71.96 o 14 0 0 516.24 424.44 12.25 o 16 0 0 978.42 910.52 18.37 o 18 0 0 1859.64 1774.30 39.46 o 20 0 0 299.87 324.39 23.82 o 22 0 0 1281.75 1360.47 48.72 o 24 0 0 86.28 48.75 20.61 o 1 1 0 36133.25 34298.29 122.49 o 3 1 0 6759.47 6396.82 58.46 o 5 1 0 24.17 15.70 20.57 o 7 1 0 2908.40 2812.93 98.52 o 9 1 0 4150.80 3898.64 65.06 o 11 1 0 4190.53 3877.63 72.71 o 13 1 0 2672.47 2579.42 52.81 o 15 1 0 814.80 766.57 16.84 o 17 1 0 1137.81 1077.55 23.69 o 19 1 0 2033.28 2067.37 125.59 o 21 1 0 483.03 510.21 16.84 o 23 1 0 91.59 110.43 15.31 o 25 1 0 389.72 422.33 21.44 o 0 2 0 9810.48 10031.82 108.26 o 2 2 0 26122.77 24176.51 153.74 o 4 2 0 313.85 369.20 8.32 o 6 2 0 20264.02 19125.53 131.67 o 8 2 0 6323.37 6515.22 219.78 o 10 2 0 8105.48 7529.93 131.00 o 12 2 0 2677.61 2627.12 57.40 o 14 2 0 3003.08 2914.89 81.20 o 16 2 0 770.68 725.38 16.84 o 18 2 0 435.50 406.31 23.82 o 20 2 0 1087.75 1127.11 24.35 o 22 2 0 21.34 -32.42 33.56 o 24 2 0 904.21 1011.19 24.50 o 1 3 0 4278.89 3896.45 58.18 o 3 3 0 1585.65 1365.53 28.29 o 5 3 0 15549.40 14518.27 177.55 o 7 3 0 19239.21 18573.67 369.18 o 9 3 0 7385.35 6630.10 101.77 o 11 3 0 2388.27 2130.22 44.99 o 13 3 0 2684.66 2646.29 56.65 o 15 3 0 1232.86 1240.90 24.50 o 17 3 0 498.19 506.75 15.08 o 19 3 0 47.53 47.74 31.40 o 21 3 0 117.65 146.36 13.78 o 23 3 0 201.74 231.25 33.56 o 0 4 0 3133.65 2533.40 69.29 o 2 4 0 765.41 832.79 18.37 o 4 4 0 12931.66 11690.02 123.25 o 6 4 0 282.96 333.47 9.19 o 8 4 0 7164.65 6732.92 103.27 o 10 4 0 2823.53 2837.02 67.12 o 12 4 0 2090.26 1969.41 42.08 o 14 4 0 1025.70 1021.01 27.07 o 16 4 0 1015.90 1013.35 21.27 o 18 4 0 1206.75 1252.29 27.43 o 20 4 0 128.81 127.42 13.78 o 22 4 0 285.46 261.03 15.31 o 1 5 0 2519.71 2158.73 64.96 o 3 5 0 2909.19 2747.09 110.43 o 5 5 0 1564.43 1407.72 70.37 o 7 5 0 671.71 590.88 12.95 o 9 5 0 837.54 846.64 19.90 o 11 5 0 2218.05 2174.22 47.46 o 13 5 0 202.05 183.13 10.72 o 15 5 0 862.69 873.86 18.37 o 17 5 0 1232.42 1235.46 26.03 o 19 5 0 413.35 394.27 18.37 o 21 5 0 219.35 193.85 16.84 o 0 6 0 1157.84 1180.09 34.64 o 2 6 0 7841.91 7469.17 271.74 o 4 6 0 692.79 706.21 16.84 o 6 6 0 3158.14 2946.24 66.27 o 8 6 0 101.07 93.05 19.49 o 10 6 0 450.57 466.74 13.78 o 12 6 0 57.55 80.35 12.25 o 14 6 0 298.82 279.93 16.84 o 16 6 0 527.43 565.29 19.73 o 18 6 0 69.66 86.61 15.31 o 20 6 0 236.24 269.69 16.84 o 1 7 0 62.24 45.47 10.72 o 3 7 0 2972.78 2717.02 57.28 o 5 7 0 1330.05 1243.35 25.89 o 7 7 0 192.15 173.33 12.25 o 9 7 0 476.49 498.06 15.31 o 11 7 0 4.19 39.13 31.14 o 13 7 0 328.24 336.87 18.37 o 15 7 0 145.44 137.57 15.31 o 17 7 0 38.63 49.93 70.37 o 0 8 0 128.83 175.39 17.32 o 2 8 0 4.12 20.53 15.96 o 4 8 0 1824.95 1930.46 39.81 o 6 8 0 303.92 276.08 16.84 o 8 8 0 174.25 189.60 15.16 o 10 8 0 56.66 -4.41 40.04 o 12 8 0 256.19 270.66 15.31 o 14 8 0 78.18 85.65 16.84 o 1 9 0 211.59 217.75 15.31 o 3 9 0 38.43 62.79 15.31 o 5 9 0 206.88 199.23 15.31 o 7 9 0 143.80 103.25 28.15 o 9 9 0 0.88 -40.58 40.58 o 11 9 0 121.63 110.81 16.84 o 0 10 0 23.71 56.30 19.49 o 2 10 0 291.90 322.60 18.41 o -25 1 1 38.15 40.34 23.82 o -23 1 1 132.83 118.27 47.64 o -21 1 1 12.64 13.13 40.06 o -19 1 1 981.82 952.00 19.90 o -17 1 1 13.42 0.38 30.31 o -15 1 1 1096.90 1053.30 32.48 o -13 1 1 154.94 136.06 8.32 o -11 1 1 1631.67 1550.35 32.04 o -9 1 1 4071.47 3989.57 92.03 o -7 1 1 2327.05 2237.21 47.64 o -3 1 1 7735.81 8237.94 313.97 o -1 1 1 604.54 743.37 47.64 o 1 1 1 5726.51 6197.40 186.22 o 3 1 1 47.02 64.04 6.12 o 5 1 1 0.63 4.33 8.22 o 7 1 1 552.62 612.25 18.41 o 9 1 1 91.53 66.11 8.66 o 11 1 1 1438.75 1269.00 28.97 o 13 1 1 342.99 325.97 9.19 o 15 1 1 5214.99 5118.62 100.28 o 17 1 1 437.54 451.08 13.53 o 19 1 1 1125.00 1056.34 22.16 o 21 1 1 318.29 324.32 16.84 o 23 1 1 17.25 -14.47 61.71 o 25 1 1 5.05 0.00 38.98 o -24 2 1 155.30 134.35 17.32 o -22 2 1 92.04 25.10 41.25 o -20 2 1 370.98 363.78 15.31 o -18 2 1 103.74 85.37 18.41 o -16 2 1 23.87 5.41 27.56 o -14 2 1 173.09 155.53 9.86 o -12 2 1 705.60 680.45 16.02 o -10 2 1 3000.63 3024.57 96.36 o -8 2 1 105.43 130.50 8.66 o -6 2 1 920.50 1000.53 20.63 o -4 2 1 4414.01 4261.88 132.08 o -2 2 1 1838.12 1927.66 38.28 o 0 2 1 3075.82 3031.25 77.95 o 2 2 1 7816.76 7840.80 102.85 o 4 2 1 2859.64 2618.95 46.68 o 6 2 1 332.37 304.88 14.07 o 8 2 1 440.21 403.83 9.19 o 10 2 1 284.46 280.17 8.32 o 12 2 1 119.58 112.64 7.66 o 14 2 1 67.18 67.75 9.19 o 16 2 1 707.64 731.88 15.31 o 18 2 1 379.66 385.44 20.57 o 20 2 1 498.09 479.29 18.18 o 22 2 1 87.10 25.75 41.92 o 24 2 1 32.91 56.41 23.82 o -23 3 1 9.35 0.00 39.02 o -21 3 1 445.39 445.96 30.31 o -19 3 1 2.28 -30.04 30.51 o -17 3 1 586.58 612.25 18.41 o -15 3 1 22.99 0.00 29.09 o -13 3 1 1162.17 1036.23 22.81 o -11 3 1 8.44 11.35 22.16 o -9 3 1 12643.01 12183.76 400.58 o -7 3 1 964.31 1127.59 24.90 o -5 3 1 2862.17 2391.58 45.93 o -3 3 1 2667.23 2741.62 52.81 o -1 3 1 1263.59 1147.94 22.97 o 1 3 1 1712.69 1748.99 35.96 o 3 3 1 1423.05 1266.29 29.23 o 5 3 1 10279.05 10446.52 107.18 o 7 3 1 64.09 72.68 7.66 o 9 3 1 1373.32 1208.43 27.56 o 11 3 1 36.81 75.97 9.74 o 13 3 1 1664.37 1549.28 33.68 o 15 3 1 60.84 50.69 14.31 o 17 3 1 1757.64 1710.77 35.12 o 19 3 1 837.42 825.34 19.90 o 21 3 1 120.30 120.26 13.78 o 23 3 1 27.94 -15.32 40.55 o -22 4 1 127.29 102.18 15.31 o -20 4 1 70.76 58.83 30.31 o -18 4 1 1.77 3.12 12.39 o -16 4 1 261.72 252.94 12.99 o -14 4 1 2.03 -4.33 37.89 o -12 4 1 72.54 59.99 16.24 o -10 4 1 2010.76 1862.65 51.97 o -8 4 1 3659.43 3658.07 77.31 o -6 4 1 324.68 285.82 8.32 o -4 4 1 6.96 9.30 21.65 o -2 4 1 303.27 256.63 9.19 o 0 4 1 620.92 694.11 15.31 o 2 4 1 31.30 120.18 7.66 o 4 4 1 4294.07 4345.34 75.78 o 6 4 1 6457.23 6259.87 96.46 o 8 4 1 234.26 188.48 9.19 o 10 4 1 596.56 531.85 12.25 o 12 4 1 748.08 749.22 16.84 o 14 4 1 404.97 420.17 13.78 o 16 4 1 491.29 492.48 21.65 o 18 4 1 1.69 -10.73 33.58 o 20 4 1 18.95 19.74 12.42 o 22 4 1 137.80 135.41 16.84 o -21 5 1 65.88 60.63 16.84 o -19 5 1 226.61 245.62 15.31 o -17 5 1 54.19 23.82 18.04 o -15 5 1 184.04 200.36 15.16 o -13 5 1 64.95 60.71 10.72 o -11 5 1 3036.79 2889.88 62.77 o -9 5 1 56.38 61.88 9.19 o -7 5 1 4004.32 3588.67 71.91 o -5 5 1 1111.46 1093.46 22.74 o -3 5 1 10774.86 10369.63 130.14 o -1 5 1 645.65 719.41 16.02 o 1 5 1 2961.17 2809.62 58.93 o 3 5 1 2050.32 1914.12 39.72 o 5 5 1 386.28 327.19 9.19 o 7 5 1 1800.02 1736.17 62.79 o 9 5 1 7.95 -3.25 22.97 o 11 5 1 654.93 656.08 15.31 o 13 5 1 74.74 58.46 10.72 o 15 5 1 977.73 1023.11 21.44 o 17 5 1 40.78 29.13 25.98 o 19 5 1 419.61 479.63 18.37 o 21 5 1 60.22 -20.61 39.25 o -20 6 1 144.45 148.26 50.88 o -18 6 1 389.12 403.21 24.90 o -16 6 1 2.10 17.91 33.58 o -14 6 1 405.01 469.86 24.90 o -12 6 1 561.39 553.81 30.31 o -10 6 1 239.89 212.40 10.72 o -8 6 1 425.69 409.34 12.25 o -6 6 1 368.83 326.35 34.64 o -4 6 1 2745.61 2570.15 55.74 o -2 6 1 7861.04 7396.27 120.13 o 0 6 1 3283.30 3087.73 127.75 o 2 6 1 178.68 173.38 10.83 o 4 6 1 477.52 465.54 13.78 o 6 6 1 9.37 5.31 8.32 o 8 6 1 498.16 469.87 25.98 o 10 6 1 164.24 167.82 10.72 o 12 6 1 3.09 -12.99 30.62 o 14 6 1 427.08 448.23 16.84 o 16 6 1 363.81 381.12 20.57 o 18 6 1 385.81 424.73 32.48 o 20 6 1 189.14 225.62 18.41 o -17 7 1 378.31 355.11 19.90 o -15 7 1 133.49 164.59 15.31 o -13 7 1 823.57 907.45 21.44 o -11 7 1 40.13 48.57 32.48 o -9 7 1 416.74 448.59 15.31 o -7 7 1 121.81 74.19 12.25 o -5 7 1 1197.65 1251.63 27.56 o -3 7 1 1058.53 1027.09 36.81 o -1 7 1 4725.95 4568.51 93.11 o 1 7 1 808.74 817.92 20.57 o 3 7 1 63.16 63.09 10.72 o 5 7 1 604.91 575.96 24.90 o 7 7 1 790.93 776.60 18.37 o 9 7 1 1117.83 1153.81 22.81 o 11 7 1 165.89 198.60 13.78 o 13 7 1 1044.94 1088.15 24.50 o 15 7 1 77.15 70.59 40.06 o 17 7 1 540.90 578.65 21.44 o -14 8 1 292.77 322.11 25.98 o -12 8 1 651.69 690.63 46.55 o -10 8 1 349.58 357.75 18.37 o -8 8 1 18.20 10.78 36.65 o -6 8 1 821.78 863.96 19.90 o -4 8 1 1192.07 1214.83 26.03 o -2 8 1 148.86 169.89 12.99 o 0 8 1 709.32 733.53 20.57 o 2 8 1 1086.17 1190.50 40.06 o 4 8 1 80.56 80.12 13.78 o 6 8 1 1085.88 1120.14 44.39 o 8 8 1 861.06 892.15 21.44 o 10 8 1 648.54 715.63 22.97 o 12 8 1 513.19 504.85 19.90 o 14 8 1 47.84 25.07 38.98 o -11 9 1 499.76 544.35 21.65 o -9 9 1 158.70 234.94 16.84 o -7 9 1 1314.44 1532.19 34.22 o -5 9 1 237.68 286.80 32.48 o -3 9 1 229.39 252.69 19.49 o -1 9 1 45.78 37.89 16.24 o 1 9 1 242.43 253.64 18.37 o 3 9 1 503.44 575.50 20.29 o 5 9 1 595.46 696.17 21.27 o 7 9 1 809.96 862.05 24.50 o 9 9 1 524.20 541.33 21.44 o 11 9 1 442.04 488.56 21.44 o -24 0 2 50.18 48.36 25.98 o -22 0 2 554.27 561.11 21.44 o -20 0 2 34.00 36.81 33.68 o -18 0 2 1388.12 1508.92 32.68 o -16 0 2 468.92 491.87 13.78 o -14 0 2 5952.06 6028.82 154.82 o -12 0 2 113.53 136.55 9.19 o -10 0 2 9183.76 9009.85 179.72 o -8 0 2 901.35 827.04 66.04 o 0 0 2 11805.27 16811.62 94.15 o 2 0 2 19.19 54.40 24.90 o 4 0 2 13840.83 15862.50 164.56 o 6 0 2 55.84 72.55 6.12 o 8 0 2 13236.99 13199.01 198.12 o 10 0 2 6088.78 6842.14 97.44 o 12 0 2 11835.24 11935.19 138.58 o 14 0 2 2050.82 2148.98 44.99 o 16 0 2 4442.28 4228.71 100.69 o 18 0 2 1679.95 1710.08 36.75 o 20 0 2 659.80 724.35 40.06 o 22 0 2 183.14 206.93 15.31 o 24 0 2 3.54 -16.43 16.43 o -25 1 2 109.53 92.73 23.82 o -23 1 2 356.67 379.24 18.37 o -21 1 2 388.66 380.16 16.84 o -19 1 2 551.34 595.74 18.37 o -17 1 2 1081.17 1157.77 28.15 o -15 1 2 1228.18 1198.57 24.50 o -13 1 2 3700.92 3489.41 68.12 o -11 1 2 3316.37 2998.35 120.17 o -9 1 2 20.40 56.26 7.58 o -7 1 2 9326.98 9553.50 369.18 o -1 1 2 2217.87 2517.84 205.70 o 1 1 2 6579.78 7355.22 269.58 o 3 1 2 3539.37 3813.07 84.45 o 5 1 2 5731.30 5916.00 69.65 o 7 1 2 6444.45 6239.90 86.61 o 9 1 2 2822.12 2458.37 49.00 o 11 1 2 1309.27 1075.15 22.16 o 13 1 2 2502.37 2217.81 48.71 o 15 1 2 4998.35 4935.17 101.05 o 17 1 2 1569.09 1613.96 36.65 o 19 1 2 472.94 475.84 16.24 o 21 1 2 796.48 844.31 41.14 o 23 1 2 272.40 284.06 17.16 o 25 1 2 8.34 1.55 43.31 o -24 2 2 450.62 430.87 30.31 o -22 2 2 23.84 -17.55 48.72 o -20 2 2 711.27 750.95 54.13 o -18 2 2 285.43 289.75 14.07 o -16 2 2 1898.08 1915.75 41.25 o -14 2 2 197.69 149.85 9.86 o -12 2 2 8827.41 8429.31 140.74 o -10 2 2 345.91 306.85 11.91 o -8 2 2 6961.67 6744.79 294.48 o -6 2 2 14104.91 14695.41 193.79 o -4 2 2 152.46 126.75 7.66 o -2 2 2 5325.44 5308.71 286.90 o 0 2 2 78.57 178.50 12.99 o 2 2 2 36202.79 37581.42 544.57 o 4 2 2 3834.71 3817.07 59.71 o 6 2 2 30277.37 30751.98 186.77 o 8 2 2 1636.21 1708.39 35.12 o 10 2 2 16788.13 16160.46 435.22 o 12 2 2 10.21 1.20 11.91 o 14 2 2 5807.29 5606.16 106.40 o 16 2 2 89.77 97.49 10.72 o 18 2 2 159.73 154.01 12.25 o 20 2 2 868.15 867.23 22.97 o 22 2 2 518.51 565.38 36.81 o 24 2 2 232.21 253.43 23.82 o -23 3 2 141.10 179.75 16.84 o -21 3 2 78.24 55.70 33.56 o -19 3 2 518.44 563.90 33.56 o -17 3 2 762.63 812.45 19.49 o -15 3 2 1309.88 1382.92 26.76 o -13 3 2 1798.63 1736.11 39.02 o -11 3 2 4109.86 4108.93 79.22 o -9 3 2 10114.92 10096.92 122.49 o -7 3 2 2957.37 2684.01 133.17 o -5 3 2 1565.47 1289.57 26.76 o -3 3 2 3170.91 3037.79 126.67 o -1 3 2 1639.88 1381.09 29.83 o 1 3 2 3776.67 3566.08 84.45 o 3 3 2 18815.27 19340.51 146.99 o 5 3 2 10294.34 10368.69 112.53 o 7 3 2 4729.19 4444.02 80.12 o 9 3 2 4455.06 4391.40 82.68 o 11 3 2 2050.20 1889.36 42.87 o 13 3 2 2497.36 2392.65 77.95 o 15 3 2 8.99 25.98 10.83 o 17 3 2 5.22 -17.32 36.81 o 19 3 2 458.97 467.70 28.15 o 21 3 2 371.23 396.25 25.98 o 23 3 2 198.49 188.38 23.82 o -22 4 2 785.24 790.33 34.64 o -20 4 2 192.76 242.51 21.65 o -18 4 2 887.32 937.57 32.48 o -16 4 2 238.71 231.69 21.65 o -14 4 2 3328.19 3319.40 99.60 o -12 4 2 949.48 840.13 25.98 o -10 4 2 2390.47 2191.28 62.79 o -8 4 2 357.90 313.97 12.99 o -6 4 2 1046.48 835.80 28.15 o -4 4 2 1453.50 1247.21 36.81 o -2 4 2 98.76 77.95 8.66 o 0 4 2 17426.02 16700.93 212.20 o 2 4 2 630.33 621.44 17.32 o 4 4 2 11261.99 11053.83 179.72 o 6 4 2 832.57 814.15 25.98 o 8 4 2 7035.33 6212.23 147.24 o 10 4 2 237.70 186.22 15.16 o 12 4 2 5037.19 4480.00 123.42 o 14 4 2 5.16 -38.98 38.98 o 16 4 2 1516.72 1485.39 38.98 o 18 4 2 72.23 62.79 19.49 o 20 4 2 12.71 -15.16 21.65 o 22 4 2 405.64 420.07 30.31 o -21 5 2 518.51 554.32 28.15 o -19 5 2 95.01 121.26 21.65 o -17 5 2 87.89 -67.12 67.12 o -15 5 2 938.69 911.59 30.31 o -13 5 2 698.30 682.07 23.82 o -11 5 2 404.70 439.56 17.32 o -9 5 2 210.22 218.69 17.32 o -7 5 2 173.18 207.87 15.16 o -5 5 2 592.71 545.65 17.32 o -3 5 2 4952.82 4627.24 127.75 o -1 5 2 6875.99 6296.68 145.07 o 1 5 2 6630.30 5883.11 140.74 o 3 5 2 1589.50 1366.30 41.14 o 5 5 2 1708.10 1641.29 49.80 o 7 5 2 2335.42 2173.96 64.96 o 9 5 2 831.40 760.02 23.82 o 11 5 2 2196.24 2057.03 62.79 o 13 5 2 1053.06 1030.68 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