#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2200584.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_2200584_Fobs loop_ _publ_author_name 'Svoboda, Ingrid' 'Ar\?ic\?i, Cengiz' 'Naz\?ir, Hasan' 'Durmus, Zehra' 'Atakol, Orhan' 'Fuess, Hartmut' _publ_section_title ; {[\m-N,N'-Bis(salicylidene)-2,2'-dimethyl-1,3-propanediamine](piperidine)copper(II)}dibromozinc(II) ; _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m584 _journal_page_last m586 _journal_volume 57 _journal_year 2001 _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 97.910 _cell_angle_gamma 90.000 _cell_length_a 10.6590 _cell_length_b 14.5500 _cell_length_c 16.9920 _exptl_crystal_F_000 1364.00 _reflns_d_resolution_high 0.8115 _[local]_cod_data_source_file br6030Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ' _shelx_refln_list_code 4 _shelx_f_calc_maximum 415.20 _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 16346.99 19203.52 67.12 o 4 0 0 28584.01 31183.00 116.73 o 6 0 0 6545.74 6503.48 113.05 o 8 0 0 4623.69 5115.80 97.63 o 10 0 0 1771.01 1677.11 48.81 o 12 0 0 862.58 966.47 45.85 o 1 1 0 12515.27 14029.66 81.68 o 2 1 0 338.21 674.74 14.10 o 3 1 0 8.00 32.46 39.16 o 4 1 0 15175.99 16376.93 88.63 o 5 1 0 25228.93 28543.80 381.39 o 6 1 0 556.95 735.30 16.06 o 7 1 0 6179.52 6397.28 96.59 o 8 1 0 660.25 628.04 26.12 o 9 1 0 2.75 4.30 28.74 o 10 1 0 0.19 56.10 78.87 o 11 1 0 221.59 194.99 36.11 o 12 1 0 2676.48 2752.42 78.60 o 0 2 0 37769.50 42578.66 162.49 o 1 2 0 9374.97 9993.42 40.34 o 2 2 0 121.86 191.81 10.56 o 3 2 0 4.25 63.79 19.09 o 4 2 0 27787.05 30200.70 672.37 o 5 2 0 14100.08 15605.77 96.72 o 6 2 0 970.93 926.55 29.68 o 7 2 0 66.86 84.29 21.94 o 8 2 0 1306.79 1500.70 45.05 o 9 2 0 411.77 422.84 30.42 o 10 2 0 3.68 -78.73 78.73 o 11 2 0 1426.14 1409.06 46.01 o 12 2 0 133.38 171.09 42.36 o 1 3 0 76743.23 84922.71 1885.61 o 2 3 0 9825.67 11719.16 158.26 o 3 3 0 5560.50 5780.01 57.22 o 4 3 0 1189.79 1477.11 28.98 o 5 3 0 16986.63 16496.35 90.54 o 6 3 0 1683.72 1479.10 33.53 o 7 3 0 9770.19 10033.67 116.14 o 8 3 0 5678.31 6225.32 102.18 o 9 3 0 342.97 330.86 30.56 o 10 3 0 413.98 424.77 34.17 o 11 3 0 214.61 69.58 91.94 o 12 3 0 56.83 113.59 42.21 o 0 4 0 50633.71 53821.34 222.08 o 1 4 0 776.08 966.84 18.10 o 2 4 0 32403.11 33772.80 526.85 o 3 4 0 2706.59 3314.98 44.65 o 4 4 0 987.60 1169.46 26.41 o 5 4 0 3577.43 3945.28 65.99 o 6 4 0 43253.81 43744.45 775.76 o 7 4 0 1105.23 1128.38 37.53 o 8 4 0 161.14 233.87 25.97 o 9 4 0 369.98 422.12 31.53 o 10 4 0 142.54 139.71 33.75 o 11 4 0 61.09 -6.67 91.79 o 12 4 0 240.56 213.18 42.64 o 1 5 0 5266.27 6136.19 43.85 o 2 5 0 35.04 41.06 8.30 o 3 5 0 8173.68 8792.74 58.23 o 4 5 0 65.14 70.66 32.84 o 5 5 0 53.18 109.88 14.72 o 6 5 0 3613.38 3503.14 55.20 o 7 5 0 662.19 592.62 25.57 o 8 5 0 594.29 719.11 30.01 o 9 5 0 409.06 446.30 32.23 o 10 5 0 2140.16 2166.18 63.00 o 11 5 0 12.32 60.27 91.79 o 12 5 0 0.57 -104.14 105.67 o 0 6 0 616.23 660.14 21.27 o 1 6 0 3631.93 3926.37 40.45 o 2 6 0 32837.03 34182.51 248.78 o 3 6 0 99.55 136.60 11.39 o 4 6 0 104.81 22.29 31.23 o 5 6 0 3181.92 3317.51 51.29 o 6 6 0 11696.61 11579.95 87.83 o 7 6 0 973.87 1105.77 35.30 o 8 6 0 7.39 55.13 71.65 o 9 6 0 1210.34 1213.67 36.97 o 10 6 0 1428.46 1396.15 39.76 o 11 6 0 536.71 545.22 42.51 o 12 6 0 112.30 145.26 43.33 o 1 7 0 29624.67 31937.85 126.32 o 2 7 0 4879.32 5076.61 91.21 o 3 7 0 1443.57 1291.87 29.95 o 4 7 0 78.86 61.87 26.94 o 5 7 0 5222.11 5276.86 62.05 o 6 7 0 2017.50 2125.18 46.78 o 7 7 0 3672.10 3744.64 92.64 o 8 7 0 147.59 162.48 30.27 o 9 7 0 151.41 208.03 33.47 o 10 7 0 1499.79 1538.12 50.18 o 11 7 0 427.69 426.00 43.61 o 0 8 0 31966.04 33127.46 192.64 o 1 8 0 1395.46 1518.57 32.30 o 2 8 0 4486.40 4356.77 52.72 o 3 8 0 725.80 720.93 22.17 o 4 8 0 1593.54 1724.06 36.83 o 5 8 0 742.79 832.92 18.36 o 6 8 0 1703.87 1791.56 39.73 o 7 8 0 2.17 -34.58 72.21 o 8 8 0 103.62 106.24 31.66 o 9 8 0 509.68 545.78 36.26 o 10 8 0 630.87 590.13 39.59 o 11 8 0 358.30 376.81 43.33 o 1 9 0 431.01 496.94 63.00 o 2 9 0 1374.81 1386.31 31.70 o 3 9 0 10132.56 10326.12 81.52 o 4 9 0 2193.36 2264.09 46.20 o 5 9 0 326.58 330.97 18.27 o 6 9 0 98.10 82.15 26.73 o 7 9 0 38.42 -77.21 77.21 o 8 9 0 181.45 118.05 33.33 o 9 9 0 809.06 788.76 39.46 o 10 9 0 187.05 216.37 41.25 o 11 9 0 204.06 205.26 44.72 o 0 10 0 18705.08 18787.72 154.45 o 1 10 0 2843.18 2810.89 53.42 o 2 10 0 5.35 -27.22 40.70 o 3 10 0 318.98 330.30 17.48 o 4 10 0 8886.59 8970.02 85.43 o 5 10 0 11.94 -10.95 39.02 o 6 10 0 13.52 17.31 21.08 o 7 10 0 858.61 850.53 35.43 o 8 10 0 1773.54 1745.09 51.86 o 9 10 0 757.83 775.52 41.12 o 10 10 0 4.34 -16.39 41.66 o 1 11 0 249.76 260.84 19.72 o 2 11 0 2594.02 2542.47 50.35 o 3 11 0 10.30 37.53 47.87 o 4 11 0 817.13 834.81 30.78 o 5 11 0 1680.04 1694.08 70.08 o 6 11 0 2.02 -28.37 56.40 o 7 11 0 296.35 314.03 35.00 o 8 11 0 3049.68 3099.90 99.78 o 9 11 0 21.89 58.74 100.26 o 10 11 0 0.02 92.76 105.12 o 0 12 0 719.98 690.02 29.87 o 1 12 0 80.48 62.63 26.04 o 2 12 0 2.07 79.72 46.66 o 3 12 0 1.44 5.43 53.17 o 4 12 0 4671.29 4672.01 77.27 o 5 12 0 135.42 105.67 22.98 o 6 12 0 605.44 682.59 25.68 o 7 12 0 96.91 68.18 92.21 o 8 12 0 496.95 552.99 42.37 o 9 12 0 25.16 1.53 103.73 o 1 13 0 1093.08 1129.99 45.73 o 2 13 0 57.29 65.80 50.34 o 3 13 0 2549.05 2615.55 54.85 o 4 13 0 150.71 143.98 23.57 o 5 13 0 3.92 -62.05 62.05 o 6 13 0 12.02 48.05 26.07 o 7 13 0 7.01 2.78 98.03 o 8 13 0 955.89 995.69 47.10 o 0 14 0 1505.08 1488.64 42.68 o 1 14 0 206.39 201.35 23.67 o 2 14 0 1187.06 1229.45 57.54 o 3 14 0 534.34 507.48 25.73 o 4 14 0 135.14 101.65 25.58 o 5 14 0 10.48 50.13 64.05 o 6 14 0 459.93 492.58 29.76 o 7 14 0 387.79 366.68 44.59 o 8 14 0 86.63 175.81 44.72 o 1 15 0 24.41 -30.41 63.19 o 2 15 0 341.96 332.92 26.81 o 3 15 0 248.89 155.80 49.86 o 4 15 0 116.12 137.00 54.02 o 5 15 0 0.10 -67.03 71.38 o 6 15 0 79.09 114.43 30.88 o 7 15 0 3.78 21.94 108.45 o 0 16 0 703.21 706.03 40.43 o 1 16 0 48.05 64.82 36.20 o 2 16 0 1173.80 1202.79 32.13 o 3 16 0 99.11 65.14 44.37 o 4 16 0 67.44 53.86 30.68 o 5 16 0 21.14 -25.60 130.18 o 1 17 0 23.66 8.30 73.49 o 2 17 0 108.91 95.39 41.18 o 3 17 0 85.33 53.02 42.05 o 4 17 0 8.81 -27.28 111.37 o -13 0 1 312.20 193.33 48.33 o -11 0 1 91.09 59.44 37.08 o -9 0 1 1078.09 1034.36 34.89 o -7 0 1 11169.65 11655.87 130.85 o -5 0 1 17150.34 16379.29 265.20 o -3 0 1 442.23 437.78 10.22 o -1 0 1 8671.68 7441.68 62.57 o 1 0 1 9415.28 10420.26 92.96 o 3 0 1 30790.02 34673.81 114.61 o 5 0 1 8181.20 8275.09 111.01 o 7 0 1 3112.62 2973.13 71.61 o 9 0 1 19.02 -42.35 71.24 o 11 0 1 2035.47 2129.18 65.50 o -13 1 1 266.36 -98.61 113.61 o -12 1 1 144.92 140.82 42.91 o -11 1 1 3422.23 3295.24 100.23 o -10 1 1 692.91 624.51 34.87 o -9 1 1 1101.44 1124.02 37.94 o -8 1 1 735.89 767.74 27.79 o -7 1 1 7915.63 8621.16 109.38 o -6 1 1 180.43 249.26 15.84 o -5 1 1 38143.54 41648.14 726.66 o -4 1 1 1580.93 1621.70 32.66 o -3 1 1 43.52 58.57 29.44 o -2 1 1 11.12 86.00 21.11 o -1 1 1 76037.31 83183.01 2709.34 o 0 1 1 2522.35 2672.18 47.70 o 1 1 1 1008.03 1064.86 21.22 o 2 1 1 11658.46 12978.89 54.41 o 3 1 1 23963.10 24673.40 188.84 o 4 1 1 4708.36 5546.30 44.01 o 5 1 1 4624.80 6196.84 205.63 o 6 1 1 4063.64 4316.23 101.52 o 7 1 1 23760.47 23382.30 172.23 o 8 1 1 6.09 50.41 60.27 o 9 1 1 86.99 0.97 71.52 o 10 1 1 12.93 35.69 78.32 o 11 1 1 696.26 618.93 37.09 o 12 1 1 483.16 391.29 42.78 o -13 2 1 513.30 436.16 47.37 o -12 2 1 1880.27 1861.40 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