#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/78/2017836.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2017836_Fobs loop_ _publ_author_name 'Lutz, Martin' _publ_section_title ; Twinned low-temperature structures of tris(ethylenediamine)zinc(II) sulfate and tris(ethylenediamine)copper(II) sulfate ; _journal_coeditor_code GG3243 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m330 _journal_page_last m335 _journal_volume 66 _journal_year 2010 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1 (-x,-1/2*y+1/2*z,1/2*y+1/2*z)' _symmetry_space_group_name_H-M 'A -1' _cell_angle_alpha 89.582 _cell_angle_beta 90.296 _cell_angle_gamma 119.845 _cell_length_a 8.8749 _cell_length_b 17.6358 _cell_length_c 19.1559 _exptl_crystal_F_000 1432.00 _reflns_d_resolution_high 0.7626 _[local]_cod_data_source_file gg3243IIsup3.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' m107f' _shelx_refln_list_code 4 _shelx_f_calc_maximum 550.77 _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+1/2, z+1/2' '-x, -y, -z' '-x, -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 1 0 0 60763.48 61577.71 736.85 o 2 0 0 88969.48 93420.55 1119.28 o 3 0 0 21318.21 19509.68 299.26 o 4 0 0 19658.55 19928.74 309.85 o 5 0 0 35354.62 38273.71 584.47 o 6 0 0 62339.40 67398.20 1018.42 o 7 0 0 467.08 462.13 68.57 o 8 0 0 9603.11 9791.48 193.10 o 9 0 0 11121.36 11158.46 268.19 o 10 0 0 1602.90 1299.36 231.53 o -10 2 0 2472.68 2527.51 171.43 o -9 2 0 5285.53 5176.07 166.90 o -8 2 0 18460.23 18941.68 316.35 o -7 2 0 7166.09 7284.25 141.33 o -6 2 0 18397.25 17905.26 287.31 o -5 2 0 64622.67 63045.67 946.45 o -4 2 0 11999.05 11363.78 181.31 o -3 2 0 14593.70 14910.10 202.78 o -2 2 0 85724.47 89489.27 1073.65 o -1 2 0 59657.17 57823.50 518.79 o 0 2 0 59812.82 54466.64 570.71 o 1 2 0 85479.20 85987.06 900.43 o 2 2 0 12165.07 11938.58 166.21 o 3 2 0 11860.27 11511.34 150.22 o 4 2 0 64105.91 64915.84 875.38 o 5 2 0 19186.02 18954.98 303.76 o 6 2 0 8084.77 8279.85 156.22 o 7 2 0 18128.02 18586.15 313.74 o 8 2 0 5180.91 4887.25 139.30 o 9 2 0 2221.39 2227.55 176.79 o -10 4 0 8229.52 8591.45 234.83 o -9 4 0 5609.51 5723.79 166.33 o -8 4 0 4474.39 4623.09 111.29 o -7 4 0 21933.13 22252.91 353.70 o -6 4 0 12437.53 12501.92 205.52 o -5 4 0 5644.83 5801.33 102.33 o -4 4 0 58648.24 56489.40 747.48 o -3 4 0 10247.50 9818.07 108.47 o -2 4 0 89225.21 89255.08 838.78 o -1 4 0 86090.61 80618.63 885.23 o 0 4 0 88957.20 85607.23 897.98 o 1 4 0 13307.86 12695.44 151.71 o 2 4 0 59229.65 56732.95 763.84 o 3 4 0 5166.72 5290.53 86.77 o 4 4 0 11479.03 11766.79 175.78 o 5 4 0 20297.00 20826.41 299.06 o 6 4 0 6286.46 6499.08 138.29 o 7 4 0 5167.00 5230.79 135.35 o 8 4 0 8305.47 8596.23 234.72 o -11 6 0 1428.61 1382.34 207.92 o -10 6 0 4722.34 4771.88 172.76 o -9 6 0 16758.08 17281.12 346.94 o -8 6 0 4349.68 4550.11 106.43 o -7 6 0 11914.61 12225.40 204.64 o -6 6 0 18975.31 17811.13 280.81 o -5 6 0 3267.57 3351.90 65.01 o -4 6 0 14016.00 13020.88 152.60 o -3 6 0 23276.95 21139.49 227.21 o -2 6 0 11974.52 11838.92 146.29 o -1 6 0 10319.47 9424.22 119.04 o 0 6 0 22736.81 20042.84 275.45 o 1 6 0 12624.83 11623.71 166.86 o 2 6 0 4156.31 4139.37 72.08 o 3 6 0 15111.27 14820.75 215.76 o 4 6 0 11785.68 12431.49 188.74 o 5 6 0 3469.47 3407.89 95.55 o 6 6 0 18557.45 19465.23 328.40 o 7 6 0 5446.09 5311.59 173.80 o 8 6 0 1591.22 1601.78 224.33 o -11 8 0 7938.27 7843.48 282.69 o -10 8 0 3987.53 4291.63 182.68 o -9 8 0 3785.43 3858.16 124.50 o -8 8 0 24306.47 25220.48 397.63 o -7 8 0 15711.70 15655.48 252.18 o -6 8 0 8165.12 8396.07 125.27 o -5 8 0 64815.57 62948.07 845.22 o -4 8 0 17230.04 17122.93 238.59 o -3 8 0 14206.33 12933.04 198.60 o -2 8 0 55413.11 52630.63 688.35 o -1 8 0 14544.69 13210.40 205.80 o 0 8 0 17538.22 17591.63 272.60 o 1 8 0 58941.55 57411.63 856.17 o 2 8 0 7498.78 7733.91 123.26 o 3 8 0 13568.34 13619.64 204.49 o 4 8 0 23676.07 24846.56 356.81 o 5 8 0 4015.53 3755.33 125.58 o 6 8 0 3372.87 3417.77 144.13 o 7 8 0 6683.73 6217.06 218.63 o -11 10 0 4995.49 5228.40 236.07 o -10 10 0 20604.10 21648.53 514.69 o -9 10 0 2515.70 2688.53 136.32 o -8 10 0 3789.82 3791.05 88.74 o -7 10 0 24236.84 24483.23 340.29 o -6 10 0 24040.87 24062.94 370.89 o -5 10 0 41251.37 41183.96 621.23 o -4 10 0 66739.63 63331.23 930.83 o -3 10 0 4351.04 4186.99 76.54 o -2 10 0 4372.32 4436.25 82.13 o -1 10 0 70981.88 66691.71 905.65 o 0 10 0 40303.48 41703.09 628.46 o 1 10 0 21348.25 20926.61 328.48 o 2 10 0 23683.94 24155.07 379.32 o 3 10 0 4382.46 4342.58 104.92 o 4 10 0 3045.12 3010.21 99.04 o 5 10 0 20730.60 21285.08 408.56 o 6 10 0 4192.94 3782.29 185.39 o -11 12 0 3391.32 3515.29 229.58 o -10 12 0 3819.47 3786.06 179.64 o -9 12 0 17100.76 18075.86 426.50 o -8 12 0 11343.94 11334.62 223.20 o -7 12 0 3619.24 3832.93 82.84 o -6 12 0 69378.31 71370.88 1071.23 o -5 12 0 22409.55 21974.76 336.34 o -4 12 0 11257.76 10589.40 171.86 o -3 12 0 25564.59 24146.79 369.22 o -2 12 0 13328.41 12676.07 205.35 o -1 12 0 21249.38 21231.92 296.84 o 0 12 0 66794.00 69534.27 1038.95 o 1 12 0 3953.62 3978.31 92.81 o 2 12 0 10716.62 11067.86 198.05 o 3 12 0 17681.87 18719.04 312.80 o 4 12 0 4319.52 4417.22 152.11 o 5 12 0 3368.83 3397.41 174.21 o -11 14 0 7147.05 7459.39 327.32 o -10 14 0 5882.90 6117.64 266.27 o -9 14 0 4018.89 3793.65 190.49 o -8 14 0 16264.76 16819.79 528.13 o -7 14 0 392.60 403.08 55.54 o -6 14 0 3680.14 3730.28 96.71 o -5 14 0 25453.09 25094.92 385.75 o -4 14 0 15015.73 14618.63 235.22 o -3 14 0 14939.19 14534.59 235.89 o -2 14 0 23636.36 23047.78 360.43 o -1 14 0 5886.30 6083.65 107.19 o 0 14 0 380.34 294.86 53.60 o 1 14 0 18736.58 19512.94 319.69 o 2 14 0 4247.97 4217.30 118.24 o 3 14 0 5822.27 5928.60 155.00 o 4 14 0 6779.94 6590.55 211.96 o -11 16 0 1360.95 1675.63 225.16 o -10 16 0 7993.47 8197.36 323.06 o -9 16 0 4641.46 4807.38 221.82 o -8 16 0 6057.73 5969.67 176.80 o -7 16 0 15794.97 16446.93 311.10 o -6 16 0 7201.89 6942.19 131.66 o -5 16 0 4889.67 4824.88 103.08 o -4 16 0 25154.44 25053.64 391.76 o -3 16 0 3958.46 3695.90 93.61 o -2 16 0 5058.73 5116.93 116.72 o -1 16 0 14337.50 14606.39 250.44 o 0 16 0 7193.42 7278.35 153.05 o 1 16 0 4936.92 4811.74 150.29 o 2 16 0 7693.17 8048.11 198.55 o 3 16 0 1123.66 1001.18 180.18 o -10 18 0 2105.35 1862.81 206.83 o -9 18 0 9017.03 9497.49 358.05 o -8 18 0 4575.10 4847.60 172.71 o -7 18 0 4650.64 4671.92 165.78 o -6 18 0 13718.62 14053.83 238.25 o -5 18 0 2093.31 2111.04 81.68 o -4 18 0 2391.75 2376.10 87.79 o -3 18 0 14011.98 14641.62 253.26 o -2 18 0 5294.26 5464.73 132.22 o -1 18 0 4269.90 4257.64 123.30 o 0 18 0 9557.90 9675.87 199.80 o 1 18 0 2312.77 2183.02 132.64 o -9 20 0 2310.32 2420.00 220.09 o -8 20 0 8148.54 8829.08 265.44 o -7 20 0 4731.57 4704.89 181.48 o -6 20 0 4365.84 4304.51 139.93 o -5 20 0 20161.38 20292.10 354.63 o -4 20 0 3818.36 3551.21 117.31 o -3 20 0 4281.72 4351.28 132.54 o -2 20 0 8295.18 8534.77 167.04 o -1 20 0 2298.99 2206.88 130.20 o -8 22 0 1349.22 1371.18 182.64 o -7 22 0 8962.36 8873.53 280.30 o -6 22 0 4819.53 4583.56 216.01 o -5 22 0 4722.36 4246.06 178.86 o -4 22 0 8360.65 8249.06 242.43 o -3 22 0 1744.56 1899.71 146.38 o 2 -21 1 508.88 628.30 90.71 o 3 -21 1 941.88 1081.86 97.51 o 4 -21 1 119.10 37.76 90.11 o 5 -21 1 189.01 183.70 97.32 o 6 -21 1 328.31 541.39 131.03 o 7 -21 1 35.01 218.41 150.50 o 8 -21 1 233.60 94.63 132.13 o 9 -21 1 51.83 184.67 240.69 o 0 -19 1 139.67 168.65 84.90 o 1 -19 1 699.80 692.31 77.90 o 2 -19 1 542.96 642.43 66.78 o 3 -19 1 27.49 68.20 66.90 o 4 -19 1 141.33 40.37 62.50 o 5 -19 1 27.07 -2.78 61.05 o 6 -19 1 310.41 371.59 66.24 o 7 -19 1 317.77 64.02 97.08 o 8 -19 1 46.95 -107.83 116.71 o 9 -19 1 16.10 -147.24 156.33 o 10 -19 1 71.70 32.73 181.22 o -2 -17 1 73.17 -68.30 109.29 o -1 -17 1 54.50 151.13 84.93 o 0 -17 1 194.28 129.55 61.82 o 1 -17 1 69.51 55.16 65.56 o 2 -17 1 590.69 630.41 57.94 o 3 -17 1 293.16 305.26 54.14 o 4 -17 1 19.71 80.11 58.74 o 5 -17 1 51.40 131.09 60.47 o 6 -17 1 49.49 50.48 53.27 o 7 -17 1 187.83 201.53 71.55 o 8 -17 1 23.09 -4.06 91.06 o 9 -17 1 0.68 -23.68 128.25 o 10 -17 1 69.80 14.51 157.98 o -3 -15 1 194.09 264.72 91.57 o -2 -15 1 109.19 111.67 68.97 o -1 -15 1 21.22 99.99 53.91 o 0 -15 1 488.77 404.57 49.72 o 1 -15 1 310.73 296.48 48.07 o 2 -15 1 18.32 1.57 40.28 o 3 -15 1 69.57 17.74 36.51 o 4 -15 1 7.79 -25.93 39.27 o 5 -15 1 283.21 265.74 42.51 o 6 -15 1 1447.72 1541.52 68.08 o 7 -15 1 70.30 -68.32 68.32 o 8 -15 1 4.76 108.20 97.11 o 9 -15 1 25.68 -121.81 121.81 o 10 -15 1 19.98 101.81 140.46 o 11 -15 1 35.70 109.96 173.94 o -4 -13 1 258.65 314.55 107.96 o -3 -13 1 444.09 339.99 65.90 o -2 -13 1 842.61 942.34 61.92 o -1 -13 1 320.24 293.88 45.60 o 0 -13 1 60.03 49.88 34.17 o 1 -13 1 1204.40 1137.31 38.01 o 2 -13 1 105.41 82.24 29.93 o 3 -13 1 56.46 98.48 29.21 o 4 -13 1 64.21 86.74 29.52 o 5 -13 1 6.21 -11.81 32.62 o 6 -13 1 1196.47 1223.93 45.39 o 7 -13 1 128.50 164.27 47.26 o 8 -13 1 137.13 96.87 67.94 o 9 -13 1 12.40 151.40 113.03 o 10 -13 1 67.97 -109.42 134.68 o 11 -13 1 0.19 86.33 166.35 o -6 -11 1 705.36 1353.05 292.52 o -5 -11 1 18.48 157.05 97.60 o -4 -11 1 1043.54 1158.57 77.62 o -3 -11 1 664.45 709.86 57.28 o -2 -11 1 159.93 156.78 41.94 o -1 -11 1 822.02 825.92 40.53 o 0 -11 1 736.82 651.81 34.58 o 1 -11 1 66.20 31.28 18.35 o 2 -11 1 1373.41 1398.71 40.62 o 3 -11 1 184.73 187.50 31.11 o 4 -11 1 1552.96 1467.04 40.29 o 5 -11 1 1175.13 1176.01 33.54 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3 -7 1 666.10 622.96 15.29 o 4 -7 1 28.73 36.74 14.57 o 5 -7 1 17.00 18.25 15.81 o 6 -7 1 2.07 15.55 26.97 o 7 -7 1 288.19 252.37 39.93 o 8 -7 1 532.79 574.84 52.27 o 9 -7 1 10.34 -25.90 74.62 o 10 -7 1 75.59 95.27 136.18 o 11 -7 1 43.34 -6.54 135.19 o -8 -5 1 21.39 -81.23 142.83 o -7 -5 1 55.37 102.81 98.14 o -6 -5 1 58.97 64.51 60.09 o -5 -5 1 41.46 72.08 37.25 o -4 -5 1 453.54 505.47 31.94 o -3 -5 1 69.39 71.14 20.96 o -2 -5 1 665.07 647.14 23.98 o -1 -5 1 329.44 318.83 17.56 o 0 -5 1 83.64 78.84 9.72 o 1 -5 1 602.40 561.78 10.74 o 2 -5 1 147.92 164.17 7.45 o 3 -5 1 482.91 460.41 12.24 o 4 -5 1 68.33 86.42 13.54 o 5 -5 1 54.74 36.81 26.98 o 6 -5 1 2.77 -27.58 27.58 o 7 -5 1 23.10 -27.03 37.36 o 8 -5 1 514.42 599.27 56.36 o 9 -5 1 236.98 335.06 81.37 o 10 -5 1 18.95 187.83 111.16 o 11 -5 1 109.86 497.23 151.81 o -9 -3 1 387.45 477.95 155.05 o -8 -3 1 39.11 37.09 114.81 o -7 -3 1 151.21 119.70 65.42 o -6 -3 1 82.92 156.88 50.40 o -5 -3 1 7.23 -19.71 35.93 o -4 -3 1 491.36 466.94 25.74 o -3 -3 1 1509.73 1535.15 31.30 o -2 -3 1 482.69 528.49 16.50 o -1 -3 1 18.20 15.78 7.29 o 0 -3 1 222.08 200.50 6.40 o 1 -3 1 25.97 27.58 4.38 o 2 -3 1 16.13 29.81 6.11 o 3 -3 1 1090.86 1191.41 27.92 o 4 -3 1 538.54 624.11 27.87 o 5 -3 1 17.67 57.52 29.08 o 6 -3 1 44.84 41.82 30.31 o 7 -3 1 201.19 330.28 52.05 o 8 -3 1 126.66 130.29 56.54 o 9 -3 1 15.17 80.45 85.31 o 10 -3 1 3.91 -23.27 112.95 o -9 -1 1 126.20 0.11 123.84 o -8 -1 1 85.11 106.32 76.16 o -7 -1 1 389.53 354.96 56.68 o -6 -1 1 29.52 -4.37 40.63 o -5 -1 1 711.82 769.51 37.37 o -4 -1 1 1017.23 1103.33 35.31 o -3 -1 1 255.61 250.57 12.52 o -2 -1 1 2305.92 2289.58 31.27 o -1 -1 1 333.43 330.06 6.37 o 0 -1 1 0.47 10.67 2.14 o 1 -1 1 0.13 -3.33 3.33 o 2 -1 1 145.93 158.09 9.33 o 3 -1 1 110.06 122.67 14.89 o 4 -1 1 313.12 373.07 26.53 o 5 -1 1 105.74 121.85 29.59 o 6 -1 1 128.29 100.74 36.25 o 7 -1 1 22.31 -18.82 50.58 o 8 -1 1 0.41 -41.07 63.63 o 9 -1 1 4.58 -37.39 95.23 o 10 -1 1 307.50 525.02 139.30 o -10 1 1 181.23 109.11 152.42 o -9 1 1 350.67 358.88 112.19 o -8 1 1 129.48 79.07 68.62 o -7 1 1 188.39 218.82 48.09 o -6 1 1 330.62 368.11 36.71 o -5 1 1 173.06 173.78 24.89 o -4 1 1 2920.27 3125.03 61.24 o -3 1 1 2705.99 2915.72 47.14 o -2 1 1 222.89 242.33 7.96 o -1 1 1 42.10 38.82 2.42 o 0 1 1 8.14 22.75 1.96 o 1 1 1 6.39 18.99 5.06 o 2 1 1 1185.19 1247.60 21.58 o 3 1 1 2665.86 2776.54 46.20 o 4 1 1 121.06 51.47 16.28 o 5 1 1 696.28 815.31 39.29 o 6 1 1 98.72 152.29 42.46 o 7 1 1 321.71 335.14 57.51 o 8 1 1 274.09 283.05 76.14 o 9 1 1 189.91 55.70 109.67 o -10 3 1 24.35 186.36 117.02 o -9 3 1 115.65 45.50 81.90 o -8 3 1 38.63 175.15 52.66 o -7 3 1 202.42 209.24 41.46 o -6 3 1 1518.09 1592.17 48.59 o -5 3 1 2065.57 2184.64 49.56 o -4 3 1 136.38 150.56 15.21 o -3 3 1 372.86 394.74 12.94 o -2 3 1 167.43 176.73 5.54 o -1 3 1 16.97 22.23 4.91 o 0 3 1 568.50 592.85 10.26 o 1 3 1 3229.08 3361.24 40.92 o 2 3 1 212.08 165.84 14.25 o 3 3 1 1546.10 1540.67 38.81 o 4 3 1 1170.55 1230.84 36.09 o 5 3 1 35.66 4.77 30.82 o 6 3 1 783.96 869.00 59.48 o 7 3 1 31.01 61.89 74.43 o 8 3 1 688.09 634.23 90.08 o 9 3 1 677.58 748.33 149.63 o -11 5 1 569.01 656.39 161.59 o -10 5 1 171.73 -6.12 100.14 o -9 5 1 60.90 71.29 75.02 o -8 5 1 44.15 73.60 48.61 o -7 5 1 71.25 85.63 36.85 o -6 5 1 59.81 105.56 31.28 o -5 5 1 217.19 217.42 21.16 o -4 5 1 47.27 32.19 13.21 o -3 5 1 222.48 241.17 8.97 o -2 5 1 163.78 185.06 8.40 o -1 5 1 250.99 267.01 9.72 o 0 5 1 4.85 23.79 8.88 o 1 5 1 935.88 894.25 26.06 o 2 5 1 1842.45 1790.24 42.51 o 3 5 1 29.57 46.74 22.51 o 4 5 1 282.18 322.00 32.43 o 5 5 1 41.66 23.77 38.12 o 6 5 1 636.32 578.02 67.32 o 7 5 1 2250.92 2322.89 100.13 o 8 5 1 604.44 594.38 115.88 o -11 7 1 47.47 -17.75 139.35 o -10 7 1 49.46 131.83 90.62 o -9 7 1 10.14 -2.85 68.62 o -8 7 1 225.26 259.69 48.25 o -7 7 1 908.86 867.36 41.54 o -6 7 1 907.68 871.93 34.18 o -5 7 1 126.26 142.82 15.70 o -4 7 1 293.75 332.25 13.93 o -3 7 1 291.83 336.19 14.94 o -2 7 1 171.91 159.90 11.93 o -1 7 1 852.69 838.98 24.74 o 0 7 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