#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/52/2205242.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_2205242_Fobs loop_ _publ_author_name 'Elengoz, Helena' 'Shoshnik, Rinat' 'Goldberg, Israel' _publ_section_title ; Tris(biacetyl dihydrazone-\k^2^N,N')zinc(II) bis(perchlorate) at 110K ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m538 _journal_page_last m540 _journal_volume 61 _journal_year 2005 _space_group_IT_number 165 _symmetry_space_group_name_Hall '-P 3 2"c' _symmetry_space_group_name_H-M 'P -3 c 1' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _cell_length_a 9.4500 _cell_length_b 9.4500 _cell_length_c 15.3240 _exptl_crystal_F_000 628.00 _reflns_d_resolution_high 0.7702 _[local]_cod_data_source_file ci6528Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Compound ga39' _shelx_refln_list_code 4 _shelx_f_calc_maximum 224.45 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'x-y, -y, -z+1/2' '-x, -x+y, -z+1/2' 'y, x, -z+1/2' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' '-x+y, y, z-1/2' 'x, x-y, z-1/2' '-y, -x, 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 0 1 0 2623.69 2523.65 96.57 o -1 2 0 14239.93 14420.92 297.79 o 0 2 0 93.34 293.62 21.48 o -1 3 0 561.00 513.47 12.72 o 0 3 0 4576.99 4194.67 77.59 o -2 4 0 7522.45 6833.99 133.58 o -1 4 0 132.26 135.89 8.32 o 0 4 0 3233.17 3289.58 67.11 o -2 5 0 3553.06 3569.31 49.52 o -1 5 0 6395.44 6153.08 84.96 o 0 5 0 318.13 488.19 17.86 o -3 6 0 20565.16 21372.76 358.44 o -2 6 0 699.74 671.56 47.63 o -1 6 0 396.73 397.16 12.54 o 0 6 0 2567.29 2717.61 53.74 o -3 7 0 1109.35 1149.00 20.84 o -2 7 0 5680.49 5827.33 94.73 o -1 7 0 488.75 475.77 16.31 o 0 7 0 24.73 8.15 15.51 o -4 8 0 3914.26 3963.36 85.96 o -3 8 0 297.93 292.84 13.81 o -2 8 0 230.83 197.61 18.39 o -1 8 0 2400.91 2477.45 44.98 o 0 8 0 513.70 554.31 24.92 o -4 9 0 54.25 48.09 12.07 o -3 9 0 3168.84 3166.90 58.64 o -2 9 0 203.31 226.76 17.20 o -1 9 0 441.51 425.90 20.05 o 0 9 0 1525.69 1619.84 65.04 o -5 10 0 2094.38 2091.80 66.26 o -4 10 0 76.61 79.87 27.80 o -3 10 0 159.02 174.74 16.79 o -2 10 0 2583.28 2618.34 97.70 o -1 10 0 344.35 332.77 40.47 o 0 10 0 56.21 26.71 18.44 o -5 11 0 411.55 395.15 20.66 o -4 11 0 1267.17 1301.05 39.62 o -3 11 0 129.95 119.79 29.42 o -2 11 0 64.98 52.42 23.34 o -1 11 0 979.94 939.39 142.54 o -6 12 0 1102.12 1097.50 73.85 o -5 12 0 36.87 154.51 66.36 o -1 2 1 5950.78 6008.30 93.12 o -2 3 1 120.74 56.06 6.86 o -1 3 1 951.21 951.21 18.57 o -3 4 1 464.25 515.73 16.43 o -2 4 1 4.82 -10.57 7.05 o -1 4 1 73.83 60.48 20.35 o -4 5 1 114.76 76.38 10.13 o -3 5 1 106.08 114.70 9.06 o -2 5 1 79.02 68.14 9.03 o -1 5 1 223.82 240.99 9.94 o -5 6 1 9.41 7.34 9.13 o -4 6 1 207.11 204.69 10.14 o -3 6 1 0.04 1.17 8.85 o -2 6 1 244.29 222.08 19.18 o -1 6 1 8.03 19.80 9.87 o -6 7 1 922.07 987.38 20.43 o -5 7 1 40.63 60.18 10.30 o -4 7 1 270.40 252.26 13.39 o -3 7 1 3.89 1.59 5.73 o -2 7 1 371.80 399.05 13.47 o -1 7 1 0.01 24.01 18.39 o -7 8 1 46.03 31.93 12.83 o -6 8 1 80.33 64.15 12.32 o -5 8 1 77.64 113.74 13.19 o -4 8 1 248.01 254.73 19.38 o -3 8 1 27.42 31.87 17.67 o -2 8 1 7.49 12.91 13.41 o -1 8 1 139.12 140.23 12.86 o -8 9 1 0.39 10.46 13.59 o -7 9 1 14.09 27.05 28.02 o -6 9 1 157.21 141.13 12.56 o -5 9 1 248.03 251.25 15.44 o -4 9 1 218.95 212.38 14.06 o -3 9 1 4.04 18.31 13.48 o -2 9 1 13.48 9.51 20.99 o -1 9 1 56.13 71.49 14.10 o -9 10 1 125.64 144.14 57.68 o -8 10 1 0.08 -3.20 15.53 o -7 10 1 1.00 -5.95 13.92 o -6 10 1 43.83 46.36 14.53 o -5 10 1 13.58 44.50 23.54 o -4 10 1 93.43 61.98 14.49 o -3 10 1 137.15 140.85 17.20 o -2 10 1 1.59 62.89 18.74 o -1 10 1 3.29 39.62 16.01 o -10 11 1 33.70 146.30 62.04 o -9 11 1 11.48 10.16 17.55 o -8 11 1 1.64 3.04 17.48 o -7 11 1 5.54 9.72 18.90 o -6 11 1 0.17 25.63 42.86 o -5 11 1 3.12 -11.55 16.85 o -4 11 1 21.18 44.95 21.28 o -3 11 1 17.95 17.77 15.97 o -2 11 1 0.10 16.46 16.30 o -1 11 1 41.66 26.60 35.26 o -8 12 1 33.71 88.95 64.38 o -7 12 1 11.59 93.12 38.08 o -6 12 1 0.00 88.36 47.67 o -5 12 1 123.77 162.45 31.86 o -4 12 1 8.45 98.67 81.36 o -1 1 2 20434.35 20318.87 413.06 o 0 1 2 1287.60 1264.97 29.73 o -2 2 2 1074.96 1155.47 30.32 o -1 2 2 155.15 312.28 11.47 o 0 2 2 50379.48 48972.58 961.88 o -3 3 2 1815.01 1912.32 42.64 o -2 3 2 3736.18 3330.03 57.55 o -1 3 2 7.43 -10.04 8.15 o 0 3 2 35327.73 36821.27 716.42 o -4 4 2 913.78 776.32 20.96 o -3 4 2 615.90 550.67 12.24 o -2 4 2 1074.63 1072.62 18.31 o -1 4 2 14114.31 14311.12 183.66 o 0 4 2 270.22 281.34 14.96 o -5 5 2 1693.15 1750.20 38.47 o -4 5 2 1109.79 1097.97 39.75 o -3 5 2 2823.42 2624.91 36.29 o -2 5 2 63.76 77.04 8.56 o -1 5 2 1220.11 1230.96 19.72 o 0 5 2 3439.16 3337.69 66.01 o -6 6 2 1862.48 1851.88 38.37 o -5 6 2 7912.46 7864.53 93.16 o -4 6 2 765.63 743.36 34.60 o -3 6 2 489.83 579.88 13.98 o -2 6 2 6211.60 6146.00 159.36 o -1 6 2 537.11 584.67 14.05 o 0 6 2 355.97 310.08 17.66 o -7 7 2 4339.44 4501.45 102.82 o -6 7 2 754.27 809.54 19.60 o -5 7 2 552.71 559.08 15.55 o -4 7 2 7980.42 8156.49 104.80 o -3 7 2 272.52 291.01 12.23 o -2 7 2 32.93 31.53 10.61 o -1 7 2 2285.15 2325.76 44.76 o 0 7 2 72.33 69.17 18.53 o -8 8 2 1537.90 1581.94 50.98 o -7 8 2 202.19 194.81 15.67 o -6 8 2 1938.48 1961.10 40.75 o -5 8 2 200.90 160.99 14.25 o -4 8 2 51.31 46.42 11.68 o -3 8 2 5818.88 5956.63 91.23 o -2 8 2 826.19 782.34 22.02 o -1 8 2 293.27 303.04 16.16 o 0 8 2 1913.67 2022.30 52.63 o -9 9 2 214.12 209.10 27.40 o -8 9 2 1021.65 1012.16 77.19 o -7 9 2 55.44 71.42 14.24 o -6 9 2 17.20 20.19 11.77 o -5 9 2 2439.02 2542.32 50.97 o -4 9 2 283.70 247.82 16.12 o -3 9 2 692.79 696.92 22.71 o -2 9 2 1775.84 1860.09 41.61 o -1 9 2 572.56 548.02 60.43 o 0 9 2 16.49 33.42 22.71 o -10 10 2 1522.30 1452.82 71.15 o -9 10 2 92.73 90.47 29.71 o -8 10 2 474.40 420.13 21.78 o -7 10 2 1551.31 1605.77 87.35 o -6 10 2 88.59 85.87 16.41 o -5 10 2 57.81 57.55 16.22 o -4 10 2 2468.14 2556.32 54.22 o -3 10 2 264.70 240.49 18.49 o -2 10 2 600.79 672.61 28.99 o -1 10 2 1083.28 1140.97 34.23 o 0 10 2 3.34 14.36 31.46 o -10 11 2 111.76 136.92 71.80 o -9 11 2 2007.81 1992.35 51.86 o -8 11 2 400.87 376.87 22.33 o -7 11 2 239.61 266.93 23.53 o -6 11 2 1248.59 1259.89 37.72 o -5 11 2 32.48 23.75 19.01 o -4 11 2 69.91 52.46 18.41 o -3 11 2 1377.93 1381.44 40.39 o -2 11 2 23.47 37.26 19.92 o -1 11 2 40.99 31.12 35.42 o -7 12 2 178.52 237.76 46.89 o -6 12 2 20.41 94.82 96.81 o -5 12 2 386.28 351.37 36.68 o -1 2 3 1058.10 1102.87 18.84 o -2 3 3 1.43 -12.50 8.34 o -1 3 3 2226.84 2176.14 34.31 o -3 4 3 442.09 488.44 11.04 o -2 4 3 3.27 4.95 6.31 o -1 4 3 19.05 19.11 5.90 o -4 5 3 668.15 628.91 16.43 o -3 5 3 25.46 16.21 8.09 o -2 5 3 74.92 71.13 9.42 o -1 5 3 2333.50 2437.09 36.98 o -5 6 3 23.96 28.47 9.36 o -4 6 3 127.21 119.94 22.11 o -3 6 3 13.76 30.32 9.99 o -2 6 3 17.18 30.94 9.47 o -1 6 3 53.13 60.48 13.06 o -6 7 3 1004.23 1070.06 23.84 o -5 7 3 356.50 362.97 21.59 o -4 7 3 61.10 34.45 14.05 o -3 7 3 83.83 53.73 9.60 o -2 7 3 1.39 11.08 20.07 o -1 7 3 76.82 73.57 10.83 o -7 8 3 8.21 -5.26 12.52 o -6 8 3 28.54 1.95 11.67 o -5 8 3 12.81 18.24 11.92 o -4 8 3 17.80 37.04 24.25 o -3 8 3 17.82 18.78 11.79 o -2 8 3 0.01 -9.76 11.24 o -1 8 3 69.31 61.25 18.86 o -8 9 3 114.38 124.84 18.71 o -7 9 3 418.08 443.59 25.27 o -6 9 3 7.05 -12.11 14.11 o -5 9 3 83.91 64.37 13.53 o -4 9 3 115.57 137.01 14.80 o -3 9 3 1.89 10.76 12.96 o -2 9 3 381.22 331.84 16.81 o -1 9 3 35.38 34.53 22.65 o -9 10 3 1.93 22.90 19.09 o -8 10 3 8.82 -1.05 7.39 o -7 10 3 107.23 71.14 17.11 o -6 10 3 116.39 123.58 16.75 o -5 10 3 49.67 41.61 16.23 o -4 10 3 44.53 42.41 14.78 o -3 10 3 58.99 53.00 15.00 o -2 10 3 41.67 68.76 18.24 o -1 10 3 5.50 18.11 15.98 o -9 11 3 0.56 -5.81 25.28 o -8 11 3 36.34 24.22 15.80 o -7 11 3 159.00 184.60 22.13 o -6 11 3 6.16 1.98 24.80 o -5 11 3 18.44 38.02 29.25 o -4 11 3 0.30 12.92 15.99 o -3 11 3 47.98 60.38 17.67 o -2 11 3 24.33 4.34 20.05 o -7 12 3 19.19 86.49 35.87 o -6 12 3 45.34 61.92 30.70 o -5 12 3 4.43 23.58 35.49 o 0 0 4 1115.65 1167.81 74.27 o -1 1 4 2654.23 2619.74 54.19 o 0 1 4 14645.19 14058.52 336.96 o -2 2 4 3433.19 2866.28 67.13 o -1 2 4 1381.03 1349.59 21.57 o 0 2 4 335.22 355.81 12.09 o -3 3 4 4882.32 4976.98 96.32 o -2 3 4 6639.93 7088.88 94.12 o -1 3 4 9339.51 8691.54 125.99 o 0 3 4 1472.02 1546.67 38.35 o -4 4 4 2254.79 2053.74 50.50 o -3 4 4 2890.45 2897.95 45.57 o -2 4 4 47.09 40.21 6.85 o -1 4 4 3382.77 3478.29 45.89 o 0 4 4 14103.84 14181.02 265.44 o -5 5 4 169.37 139.56 13.49 o -4 5 4 870.78 836.08 15.09 o -3 5 4 444.54 383.05 12.11 o -2 5 4 1965.53 1950.89 29.78 o -1 5 4 350.86 419.97 14.01 o 0 5 4 4093.92 4296.33 91.31 o -6 6 4 202.70 182.98 16.96 o -5 6 4 860.67 875.54 25.17 o -4 6 4 3287.22 3157.02 45.85 o -3 6 4 92.18 98.79 10.14 o -2 6 4 23.51 60.28 18.57 o -1 6 4 3935.89 3890.02 55.66 o 0 6 4 2298.33 2260.75 50.34 o -7 7 4 1098.82 1169.71 36.22 o -6 7 4 3840.15 4013.96 66.85 o -5 7 4 1207.28 1186.99 22.05 o -4 7 4 8.69 16.32 13.49 o -3 7 4 2440.90 2517.07 42.29 o -2 7 4 144.52 126.86 11.31 o -1 7 4 234.24 293.77 14.84 o 0 7 4 1804.60 1947.82 57.80 o -8 8 4 231.14 229.73 21.97 o -7 8 4 8.28 15.72 12.31 o -6 8 4 787.03 813.60 23.28 o -5 8 4 3855.38 3900.54 60.82 o -4 8 4 971.74 985.21 21.64 o -3 8 4 88.21 92.59 10.80 o -2 8 4 1752.64 1803.92 42.49 o -1 8 4 609.79 566.58 18.87 o 0 8 4 1528.34 1528.10 43.57 o -9 9 4 11.26 52.89 23.10 o -8 9 4 4.21 21.02 14.78 o -7 9 4 3424.91 3441.52 65.88 o -6 9 4 509.79 522.42 29.27 o -5 9 4 86.40 79.82 13.40 o -4 9 4 2434.90 2532.79 45.10 o -3 9 4 93.61 103.81 15.11 o -2 9 4 59.24 122.56 14.95 o -1 9 4 716.36 742.23 27.36 o 0 9 4 114.23 100.61 21.80 o -10 10 4 351.79 304.70 32.10 o -9 10 4 1054.26 1052.05 33.51 o -8 10 4 23.90 3.77 11.96 o -7 10 4 250.19 270.62 19.27 o -6 10 4 1776.72 1838.34 40.52 o -5 10 4 501.80 517.59 25.32 o -4 10 4 77.85 97.74 25.01 o -3 10 4 1519.59 1665.84 44.49 o -2 10 4 213.04 196.84 20.12 o -1 10 4 169.16 176.69 17.60 o 0 10 4 326.27 318.48 32.82 o -9 11 4 232.98 237.63 51.24 o -8 11 4 36.24 31.09 24.61 o -7 11 4 180.34 201.59 29.34 o -6 11 4 214.23 187.75 19.64 o -5 11 4 273.40 215.40 18.94 o -4 11 4 5.22 -7.71 20.48 o -3 11 4 458.89 418.64 32.26 o -2 11 4 1130.49 1081.53 45.00 o -6 12 4 4.52 57.11 45.03 o -1 2 5 640.45 615.35 11.11 o -2 3 5 232.27 196.28 7.28 o -1 3 5 201.23 230.98 7.47 o -3 4 5 1383.91 1596.49 26.29 o -2 4 5 1280.02 1377.04 26.86 o -1 4 5 2.97 -4.94 6.54 o -4 5 5 111.18 121.68 8.97 o -3 5 5 27.50 13.42 8.72 o -2 5 5 164.99 131.78 8.43 o -1 5 5 804.73 841.25 25.09 o -5 6 5 87.14 88.92 10.34 o -4 6 5 0.14 2.54 10.45 o -3 6 5 1.97 16.13 8.52 o -2 6 5 47.35 59.17 9.28 o -1 6 5 366.65 375.96 12.15 o -6 7 5 28.97 33.23 9.39 o -5 7 5 4.02 14.38 9.70 o -4 7 5 6.15 23.47 12.30 o -3 7 5 2.87 11.96 15.88 o -2 7 5 241.77 214.98 12.97 o -1 7 5 832.44 798.02 19.31 o -7 8 5 286.91 279.63 14.26 o -6 8 5 27.75 36.62 10.86 o -5 8 5 52.98 52.44 13.09 o -4 8 5 292.51 268.20 14.35 o -3 8 5 55.23 30.49 12.55 o -2 8 5 32.54 30.09 11.72 o -1 8 5 39.87 27.84 13.39 o -8 9 5 162.20 119.25 18.19 o -7 9 5 516.51 528.08 20.59 o -6 9 5 13.40 -15.50 14.02 o -5 9 5 349.02 366.60 16.58 o -4 9 5 53.06 54.17 14.16 o -3 9 5 3.19 -11.86 13.56 o -2 9 5 183.34 172.83 14.98 o -1 9 5 46.89 84.98 15.49 o -9 10 5 30.38 24.95 15.64 o -8 10 5 199.64 172.69 16.23 o -7 10 5 166.54 145.22 16.22 o -6 10 5 446.87 442.54 24.65 o -5 10 5 0.51 32.84 16.45 o -4 10 5 17.87 13.39 14.77 o -3 10 5 8.66 34.26 15.99 o -2 10 5 50.22 54.46 19.50 o -1 10 5 0.54 3.63 15.00 o -9 11 5 19.64 25.24 16.71 o -8 11 5 0.23 2.61 19.17 o -7 11 5 144.16 132.83 20.74 o -6 11 5 63.74 70.84 30.37 o -5 11 5 26.83 54.81 15.39 o -4 11 5 29.93 20.16 18.14 o -3 11 5 4.43 48.22 17.05 o -2 11 5 4.26 45.00 39.46 o 0 0 6 1486.65 1292.88 56.11 o -1 1 6 10811.93 10789.22 286.52 o 0 1 6 6.87 9.74 6.77 o -2 2 6 400.51 447.82 14.73 o -1 2 6 5147.01 4935.94 71.87 o 0 2 6 826.70 870.62 24.67 o -3 3 6 999.80 809.27 20.61 o -2 3 6 2164.17 2132.57 32.42 o -1 3 6 1228.89 1244.81 33.39 o 0 3 6 7301.86 7340.55 174.26 o -4 4 6 893.51 873.08 23.06 o -3 4 6 2593.11 2749.77 39.69 o -2 4 6 4109.73 3969.97 57.99 o -1 4 6 77.12 59.19 7.29 o 0 4 6 238.20 254.88 12.01 o -5 5 6 165.73 129.24 13.29 o -4 5 6 541.24 509.54 40.64 o -3 5 6 3464.14 3286.73 49.12 o -2 5 6 363.86 399.57 22.36 o -1 5 6 5354.24 5169.58 67.81 o 0 5 6 659.24 710.99 23.77 o -6 6 6 2035.85 2189.77 49.55 o -5 6 6 469.90 457.94 17.61 o -4 6 6 930.65 961.27 18.91 o -3 6 6 3928.12 3899.42 55.32 o -2 6 6 753.04 785.03 17.38 o -1 6 6 62.87 72.53 9.32 o 0 6 6 2105.74 2271.35 58.42 o -7 7 6 404.75 437.26 22.14 o -6 7 6 108.68 128.67 14.62 o -5 7 6 2047.63 2074.71 33.64 o -4 7 6 1177.85 1131.48 23.83 o -3 7 6 11.33 16.24 8.90 o -2 7 6 1527.36 1623.95 34.25 o -1 7 6 230.34 220.41 13.30 o 0 7 6 1202.60 1371.17 41.26 o -8 8 6 211.15 275.77 25.44 o -7 8 6 2794.40 2980.08 50.68 o -6 8 6 1069.36 1092.73 25.07 o -5 8 6 63.78 60.70 12.55 o -4 8 6 2254.26 2274.10 52.54 o -3 8 6 2222.83 2166.46 38.77 o -2 8 6 6.37 -9.25 10.81 o -1 8 6 915.86 911.63 23.77 o 0 8 6 2510.10 2526.46 67.23 o -9 9 6 2105.07 2145.66 72.28 o -8 9 6 107.15 139.35 17.41 o -7 9 6 173.62 201.91 15.97 o -6 9 6 570.34 573.83 27.36 o -5 9 6 610.46 603.32 19.34 o -4 9 6 51.95 47.65 13.66 o -3 9 6 494.18 513.59 44.42 o -2 9 6 306.79 312.20 21.59 o -1 9 6 494.12 448.48 20.14 o 0 9 6 2487.02 2568.64 90.38 o -10 10 6 555.43 437.26 44.29 o -9 10 6 221.09 234.04 22.42 o -8 10 6 539.80 525.56 35.93 o -7 10 6 228.87 242.58 17.60 o -6 10 6 173.38 210.17 19.29 o -5 10 6 1967.69 2081.17 50.72 o -4 10 6 337.59 303.96 17.48 o -3 10 6 23.12 23.29 13.97 o -2 10 6 415.40 451.04 22.55 o -1 10 6 136.66 88.52 15.53 o 0 10 6 13.09 -35.05 25.56 o -8 11 6 196.67 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