#------------------------------------------------------------------------------ #$Date: 2016-04-02 21:27:36 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180784 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/15/2011505.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_2011505_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 93.070 _cell_angle_gamma 90.000 _cell_length_a 21.4660 _cell_length_b 8.1670 _cell_length_c 9.4950 _exptl_crystal_F_000 976.00 _reflns_d_resolution_high 0.8116 _cod_data_source_file fr1285Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' FR1285_1 Ni C2/c 1-X,Y,Z' _shelx_refln_list_code 4 _shelx_f_calc_maximum 425.00 _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 0 284.52 242.00 31.60 o 4 0 0 47804.29 44811.70 256.17 o 6 0 0 1672.48 1460.72 31.45 o 8 0 0 19374.44 19823.92 238.09 o 10 0 0 21.15 37.99 55.59 o 12 0 0 5337.42 4935.23 138.98 o 14 0 0 1558.37 1520.02 48.09 o 16 0 0 13.82 -14.92 126.45 o 18 0 0 5854.38 5632.44 117.59 o 20 0 0 157.25 101.03 162.48 o 22 0 0 4600.65 4998.64 116.10 o 24 0 0 554.94 672.33 218.76 o 26 0 0 678.74 632.90 79.93 o 1 1 0 35838.46 35288.93 432.24 o 3 1 0 6411.96 7109.66 113.34 o 5 1 0 29.46 45.88 38.08 o 7 1 0 2209.95 2106.31 49.53 o 9 1 0 3559.05 3800.50 74.68 o 11 1 0 4029.82 4430.02 91.85 o 13 1 0 3039.52 3270.18 63.63 o 15 1 0 1054.70 964.05 89.04 o 17 1 0 957.56 941.92 53.78 o 19 1 0 2151.22 2163.50 70.36 o 21 1 0 1079.57 991.21 70.04 o 23 1 0 95.24 45.36 88.08 o 25 1 0 366.60 240.06 100.82 o 0 2 0 49866.93 46177.64 414.17 o 2 2 0 75282.11 71305.27 383.54 o 4 2 0 13997.84 13459.08 204.40 o 6 2 0 42836.59 42482.93 342.38 o 8 2 0 995.23 1395.97 35.01 o 10 2 0 13856.63 13507.98 331.43 o 12 2 0 2232.18 2199.07 49.73 o 14 2 0 2321.26 2427.30 96.08 o 16 2 0 2979.19 2853.02 67.31 o 18 2 0 57.83 -221.98 253.69 o 20 2 0 4611.05 4991.30 102.01 o 22 2 0 667.91 728.29 76.65 o 24 2 0 1954.32 2215.87 85.99 o 1 3 0 4029.35 4124.70 104.61 o 3 3 0 1006.15 1242.88 38.36 o 5 3 0 14364.35 14566.74 526.01 o 7 3 0 20001.88 20872.41 599.30 o 9 3 0 9304.20 8991.32 206.72 o 11 3 0 2341.82 2390.74 48.50 o 13 3 0 3044.15 3073.19 62.19 o 15 3 0 1538.52 1403.38 65.23 o 17 3 0 690.68 787.07 55.14 o 19 3 0 163.09 118.21 168.54 o 21 3 0 58.75 -99.89 195.53 o 23 3 0 339.77 379.22 219.87 o 25 3 0 67.00 40.74 211.94 o 0 4 0 19047.29 18446.86 368.40 o 2 4 0 12262.66 12162.95 225.26 o 4 4 0 31465.13 30414.60 345.40 o 6 4 0 904.10 768.99 35.20 o 8 4 0 14503.67 14231.12 272.43 o 10 4 0 1475.25 1522.96 46.41 o 12 4 0 2767.34 2693.17 62.53 o 14 4 0 1849.42 1929.06 106.74 o 16 4 0 319.37 29.10 161.69 o 18 4 0 3452.61 3559.11 214.31 o 20 4 0 7.32 -15.47 247.58 o 22 4 0 1474.81 1574.64 85.53 o 24 4 0 137.59 -42.15 237.18 o 1 5 0 2699.63 2522.92 95.16 o 3 5 0 3583.55 3508.90 71.52 o 5 5 0 1622.73 1543.43 47.92 o 7 5 0 1004.49 955.75 44.69 o 9 5 0 695.89 673.51 48.26 o 11 5 0 2786.04 2949.15 71.41 o 13 5 0 277.77 143.36 65.26 o 15 5 0 647.23 767.24 141.76 o 17 5 0 1636.09 1464.65 128.42 o 19 5 0 672.29 677.10 72.90 o 21 5 0 423.85 79.47 212.00 o 0 6 0 34.13 67.08 181.98 o 2 6 0 18705.79 18265.29 340.04 o 4 6 0 89.78 41.69 100.53 o 6 6 0 7926.89 7354.98 303.82 o 8 6 0 41.24 -161.86 189.48 o 10 6 0 1275.46 1139.19 58.96 o 12 6 0 87.41 192.10 84.69 o 14 6 0 90.86 -133.01 158.33 o 16 6 0 1277.95 1291.78 75.60 o 18 6 0 13.00 -125.89 189.14 o 20 6 0 733.90 754.18 295.48 o 1 7 0 233.42 242.89 66.04 o 3 7 0 3127.05 2860.56 67.33 o 5 7 0 1750.83 1602.54 64.05 o 7 7 0 204.21 6.43 162.90 o 9 7 0 924.05 916.58 98.22 o 11 7 0 24.97 -220.06 220.06 o 13 7 0 391.64 429.06 79.31 o 15 7 0 349.59 -104.47 203.81 o 17 7 0 73.75 102.72 111.65 o 0 8 0 1022.08 1174.14 97.84 o 2 8 0 228.38 225.61 80.40 o 4 8 0 4149.79 4251.13 140.37 o 6 8 0 38.72 -155.29 295.57 o 8 8 0 746.09 642.05 75.60 o 10 8 0 55.77 -75.83 186.65 o 12 8 0 419.43 152.15 209.00 o 14 8 0 245.44 66.28 286.31 o 16 8 0 35.98 239.30 138.24 o 1 9 0 283.84 156.93 203.16 o 3 9 0 116.55 87.41 94.04 o 5 9 0 352.05 284.84 94.29 o 7 9 0 332.22 -8.78 296.59 o 9 9 0 9.99 -192.95 210.29 o 11 9 0 272.43 224.98 79.54 o 0 10 0 0.85 95.62 325.22 o 2 10 0 704.52 830.80 111.47 o -25 1 1 63.20 118.49 100.10 o -23 1 1 84.74 -158.97 293.72 o -21 1 1 16.35 -173.01 173.01 o -19 1 1 1947.15 1855.07 70.42 o -17 1 1 988.42 1035.66 53.78 o -15 1 1 5540.38 5774.00 190.41 o -13 1 1 5442.64 5488.69 110.92 o -11 1 1 12709.65 12107.21 246.56 o -9 1 1 24654.51 23636.20 519.24 o -7 1 1 19557.77 19031.53 225.37 o -3 1 1 32210.46 30565.36 347.28 o -1 1 1 1935.50 1684.76 38.71 o 1 1 1 1748.84 1724.28 36.47 o 3 1 1 54.82 75.73 135.09 o 5 1 1 665.15 658.65 28.11 o 7 1 1 4866.48 4774.91 165.11 o 9 1 1 6400.77 5942.10 119.18 o 11 1 1 12832.52 12148.41 352.09 o 13 1 1 9785.24 9299.47 274.54 o 15 1 1 19279.43 19321.97 344.44 o 17 1 1 4263.67 4223.62 94.33 o 19 1 1 4690.83 4544.05 127.22 o 21 1 1 1091.53 1260.03 71.15 o 23 1 1 35.05 13.55 200.55 o 25 1 1 168.20 99.04 162.52 o -24 2 1 64.66 -52.05 73.59 o -22 2 1 267.38 223.75 147.51 o -20 2 1 267.34 272.66 58.19 o -18 2 1 71.39 121.34 51.51 o -16 2 1 3.21 -5.39 136.30 o -14 2 1 236.91 208.00 83.58 o -12 2 1 691.09 743.22 44.85 o -10 2 1 2595.74 2737.28 61.65 o -8 2 1 479.56 513.11 32.71 o -6 2 1 909.02 902.88 41.23 o -4 2 1 3952.99 3938.17 82.68 o -2 2 1 1787.15 2040.35 129.25 o 0 2 1 2767.39 2417.32 53.58 o 2 2 1 7014.38 7357.20 140.68 o 4 2 1 2863.72 2907.01 58.19 o 6 2 1 218.05 127.18 112.02 o 8 2 1 288.67 182.85 32.33 o 10 2 1 239.74 227.18 33.75 o 12 2 1 59.16 -22.98 117.02 o 14 2 1 80.11 -58.36 116.02 o 16 2 1 355.44 333.91 49.34 o 18 2 1 999.91 1118.42 61.02 o 20 2 1 275.04 215.10 78.63 o 22 2 1 332.49 252.34 66.62 o 24 2 1 1.02 245.02 204.69 o -25 3 1 73.78 110.79 152.33 o -23 3 1 142.96 139.78 204.16 o -21 3 1 486.13 552.45 113.50 o -19 3 1 157.89 88.07 78.49 o -17 3 1 1944.72 1893.01 63.02 o -15 3 1 1608.31 1526.70 56.27 o -13 3 1 6416.48 6153.86 143.25 o -11 3 1 2978.24 3047.47 57.53 o -9 3 1 31439.03 30455.52 364.33 o -7 3 1 15132.74 14309.00 240.09 o -5 3 1 16662.35 15353.02 229.35 o -3 3 1 15380.88 15235.78 220.34 o -1 3 1 6638.81 6582.33 134.38 o 1 3 1 4985.20 4854.33 166.69 o 3 3 1 833.01 688.82 31.89 o 5 3 1 13053.94 13669.90 222.26 o 7 3 1 917.22 700.86 35.58 o 9 3 1 7172.09 6647.46 140.39 o 11 3 1 4581.52 4453.07 102.47 o 13 3 1 9351.75 9318.87 208.94 o 15 3 1 4079.72 3692.95 87.07 o 17 3 1 7670.68 7768.55 154.92 o 19 3 1 2531.37 2626.23 78.38 o 21 3 1 430.60 451.49 169.28 o 23 3 1 44.87 0.00 196.70 o -24 4 1 72.56 100.78 105.81 o -22 4 1 119.37 51.74 155.66 o -20 4 1 21.90 54.51 85.87 o -18 4 1 1.34 -58.95 203.75 o -16 4 1 318.68 7.02 161.58 o -14 4 1 49.00 115.59 64.68 o -12 4 1 161.45 35.91 136.84 o -10 4 1 1766.55 1922.88 53.30 o -8 4 1 3330.59 3191.84 78.66 o -6 4 1 83.16 64.97 96.93 o -4 4 1 7.47 -46.46 96.06 o -2 4 1 291.56 244.51 31.38 o 0 4 1 828.68 1031.09 35.31 o 2 4 1 222.92 322.13 47.35 o 4 4 1 2950.43 3375.82 81.20 o 6 4 1 6535.25 6593.82 144.46 o 8 4 1 197.80 126.15 47.63 o 10 4 1 259.79 249.00 44.35 o 12 4 1 861.49 808.36 49.61 o 14 4 1 149.67 100.96 86.73 o 16 4 1 762.52 746.97 66.71 o 18 4 1 1.10 28.18 99.33 o 20 4 1 20.81 -193.86 193.86 o 22 4 1 57.77 31.50 123.88 o 24 4 1 321.25 203.31 232.39 o -21 5 1 54.58 155.59 202.77 o -19 5 1 217.44 239.15 88.09 o -17 5 1 453.06 567.52 65.32 o -15 5 1 1177.81 1206.46 128.51 o -13 5 1 1457.99 1389.15 139.35 o -11 5 1 8638.12 8530.99 178.57 o -9 5 1 1581.89 1532.20 55.70 o -7 5 1 12303.55 12653.39 363.30 o -5 5 1 359.86 430.52 44.85 o -3 5 1 19859.68 19623.83 317.90 o -1 5 1 163.23 55.44 104.04 o 1 5 1 3975.94 4283.25 89.75 o 3 5 1 1485.46 1399.14 70.70 o 5 5 1 32.07 -112.66 112.66 o 7 5 1 4121.29 4370.71 204.03 o 9 5 1 1082.59 1154.98 49.16 o 11 5 1 3678.17 3465.51 86.36 o 13 5 1 2261.11 2204.57 117.95 o 15 5 1 3201.26 3439.33 79.49 o 17 5 1 451.51 483.04 72.43 o 19 5 1 1787.93 1956.41 176.60 o 21 5 1 438.79 384.58 75.77 o -20 6 1 199.34 156.04 116.93 o -18 6 1 333.68 453.92 74.22 o -16 6 1 5.74 53.61 184.04 o -14 6 1 692.21 723.41 59.57 o -12 6 1 318.18 222.56 75.17 o -10 6 1 294.64 146.21 73.94 o -8 6 1 236.45 94.94 142.13 o -6 6 1 270.81 263.48 44.58 o -4 6 1 2565.82 2692.61 64.64 o -2 6 1 6514.27 6485.19 139.20 o 0 6 1 2584.11 2413.28 62.44 o 2 6 1 58.29 -48.16 129.36 o 4 6 1 440.73 522.67 50.56 o 6 6 1 1.86 -1.22 68.66 o 8 6 1 368.88 278.56 47.81 o 10 6 1 335.02 373.76 73.20 o 12 6 1 26.54 -156.45 156.45 o 14 6 1 320.02 152.32 64.28 o 16 6 1 250.00 0.07 186.31 o 18 6 1 522.82 602.07 71.91 o 20 6 1 134.50 37.50 256.66 o -17 7 1 692.84 652.99 81.69 o -15 7 1 1.63 10.61 94.22 o -13 7 1 1946.14 2076.46 159.09 o -11 7 1 278.99 323.74 113.60 o -9 7 1 1623.56 1727.91 66.74 o -7 7 1 1410.07 1431.84 63.80 o -5 7 1 2769.98 2857.32 90.15 o -3 7 1 136.33 9.13 153.30 o -1 7 1 7129.52 7472.10 357.47 o 1 7 1 180.79 90.30 146.82 o 3 7 1 33.70 -78.28 144.54 o 5 7 1 775.96 834.27 141.21 o 7 7 1 163.19 -52.86 159.85 o 9 7 1 2721.55 2724.48 76.86 o 11 7 1 52.03 57.71 70.79 o 13 7 1 2373.19 2560.85 87.40 o 15 7 1 23.29 58.15 199.58 o 17 7 1 1294.18 1252.39 103.40 o -14 8 1 217.92 80.45 75.89 o -12 8 1 734.48 832.90 145.10 o -10 8 1 214.96 135.82 67.79 o -8 8 1 9.19 144.98 183.34 o -6 8 1 640.63 680.28 98.03 o -4 8 1 1078.44 1087.63 71.28 o -2 8 1 196.85 256.19 60.01 o 0 8 1 661.62 535.66 134.26 o 2 8 1 986.11 1184.85 70.04 o 4 8 1 16.07 -70.70 177.86 o 6 8 1 929.47 1042.10 73.63 o 8 8 1 898.52 715.10 76.56 o 10 8 1 455.59 483.42 73.81 o 12 8 1 648.20 567.49 72.53 o 14 8 1 42.30 -72.34 194.92 o -11 9 1 964.12 949.64 118.88 o -9 9 1 10.19 -24.58 103.55 o -7 9 1 1912.81 2115.41 91.73 o -5 9 1 42.95 -40.00 186.89 o -3 9 1 538.79 536.34 157.33 o -1 9 1 0.88 16.60 199.76 o 1 9 1 429.59 488.24 70.16 o 3 9 1 420.96 441.36 95.71 o 5 9 1 421.69 457.87 133.05 o 7 9 1 1156.66 1201.96 86.83 o 9 9 1 275.03 239.04 101.50 o 11 9 1 926.01 921.32 86.88 o -2 10 1 56.69 -238.50 385.45 o 0 10 1 190.39 213.25 109.55 o -26 0 2 594.94 575.75 86.47 o -24 0 2 27.59 -135.73 356.08 o -22 0 2 1963.87 2210.58 133.80 o -20 0 2 368.14 519.77 80.43 o -18 0 2 5805.76 6066.83 170.49 o -16 0 2 379.79 234.40 261.66 o -14 0 2 15305.19 16033.39 556.31 o -12 0 2 1582.63 1465.67 55.41 o -10 0 2 18968.76 18844.99 274.72 o -8 0 2 0.11 30.28 44.75 o -6 0 2 19101.57 19813.23 306.14 o -4 0 2 180627.97 183666.14 1622.31 o -2 0 2 3245.38 3732.56 158.72 o 0 0 2 34638.13 40830.64 262.53 o 2 0 2 12877.36 12712.29 161.83 o 4 0 2 55064.01 56045.35 350.72 o 6 0 2 18053.63 16854.83 389.15 o 8 0 2 53985.93 55752.36 427.30 o 10 0 2 28553.01 29706.19 344.03 o 12 0 2 23307.99 23703.87 340.36 o 14 0 2 190.40 383.03 46.33 o 16 0 2 7887.22 7921.94 176.37 o 18 0 2 1814.67 1666.18 60.15 o 20 0 2 761.94 850.50 62.87 o 22 0 2 891.23 955.58 77.25 o 24 0 2 56.09 113.14 98.41 o -25 1 2 244.26 91.45 223.35 o -23 1 2 430.64 429.14 68.47 o -21 1 2 498.83 216.45 182.29 o -19 1 2 705.14 725.84 53.51 o -17 1 2 1254.22 1369.97 55.16 o -15 1 2 1325.65 1220.42 50.83 o -13 1 2 4002.41 4018.59 80.09 o -11 1 2 2515.71 2756.57 55.59 o -9 1 2 29.76 6.49 40.42 o -7 1 2 9872.70 10086.69 185.04 o -5 1 2 40092.13 44104.11 747.09 o -3 1 2 8257.45 9271.13 245.35 o -1 1 2 1530.35 1726.03 67.73 o 1 1 2 5826.13 6419.42 179.20 o 3 1 2 3241.69 4033.05 87.93 o 5 1 2 4606.40 4629.64 104.13 o 7 1 2 6639.84 6347.74 184.29 o 9 1 2 2913.58 2989.31 79.31 o 11 1 2 1397.27 1436.07 41.51 o 13 1 2 1778.78 1590.47 48.46 o 15 1 2 5418.02 5319.91 153.25 o 17 1 2 2598.21 2860.36 94.23 o 19 1 2 615.37 651.32 79.78 o 21 1 2 817.78 819.88 74.22 o 23 1 2 669.36 528.38 296.59 o 25 1 2 50.82 83.10 78.35 o -24 2 2 1229.71 1216.77 87.03 o -22 2 2 148.77 97.85 89.97 o -20 2 2 3052.73 3287.89 78.76 o -18 2 2 168.59 173.91 121.56 o -16 2 2 6655.36 6995.27 149.33 o -14 2 2 620.89 617.98 46.67 o -12 2 2 19415.85 18500.48 314.44 o -10 2 2 595.59 612.41 78.66 o -8 2 2 11211.52 11320.13 210.21 o -6 2 2 13064.63 13721.32 210.59 o -4 2 2 220.95 268.22 44.38 o -2 2 2 14127.42 15234.98 196.18 o 0 2 2 7137.60 6656.07 123.82 o 2 2 2 76989.08 76274.48 2005.91 o 4 2 2 1962.00 1884.82 40.66 o 6 2 2 76423.97 76691.13 501.86 o 8 2 2 2956.84 2419.06 50.36 o 10 2 2 45711.00 43814.46 493.02 o 12 2 2 2620.74 2658.37 61.06 o 14 2 2 12108.02 12250.92 244.82 o 16 2 2 44.86 -0.06 64.95 o 18 2 2 197.84 111.56 152.46 o 20 2 2 936.90 933.22 71.05 o 22 2 2 450.30 234.21 205.60 o 24 2 2 1063.38 1135.75 88.97 o -25 3 2 191.15 43.30 109.62 o -23 3 2 173.90 229.04 99.44 o -21 3 2 89.81 102.65 90.70 o -19 3 2 828.41 845.40 63.12 o -17 3 2 721.36 824.96 60.92 o -15 3 2 1561.42 1459.30 61.64 o -13 3 2 1954.42 2118.45 54.33 o -11 3 2 4818.10 5035.86 108.76 o -9 3 2 9661.67 9419.80 193.37 o -7 3 2 2359.01 2335.29 68.75 o -5 3 2 1436.87 1369.26 59.58 o -3 3 2 2803.09 3077.63 77.18 o -1 3 2 1442.50 1299.87 54.94 o 1 3 2 3130.38 3226.38 66.44 o 3 3 2 18486.57 20004.26 261.45 o 5 3 2 11877.15 12296.25 221.12 o 7 3 2 4229.79 4112.33 159.18 o 9 3 2 5684.89 5604.78 129.90 o 11 3 2 1684.96 1815.23 54.20 o 13 3 2 3477.78 3487.76 84.15 o 15 3 2 128.01 13.86 62.73 o 17 3 2 23.70 -50.15 154.10 o 19 3 2 269.00 49.83 261.57 o 21 3 2 652.38 658.98 133.33 o 23 3 2 269.60 94.82 102.59 o -24 4 2 9.79 -48.11 217.75 o -22 4 2 1927.70 1884.20 107.30 o -20 4 2 17.89 -182.42 190.96 o -18 4 2 3092.37 3256.23 79.73 o -16 4 2 77.26 -28.30 156.91 o -14 4 2 8266.65 8312.78 171.39 o -12 4 2 9.12 19.86 133.11 o -10 4 2 5874.15 5709.25 121.15 o -8 4 2 11.37 -30.51 54.02 o -6 4 2 1117.41 1083.86 37.45 o -4 4 2 2995.64 2891.78 57.82 o -2 4 2 818.30 722.91 41.97 o 0 4 2 31977.81 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