#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2204002.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_2204002_Fobs loop_ _publ_author_name 'Qu, Yang' 'You, Zhong-Lu' 'Liu, Zhao-Di' 'Zhu, Hai-Liang' 'Tan, Min-Yu' _publ_section_title ; A mononuclear copper(II) compound derived from N-(2-hydroxyethyl)ethylenediamine ; _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1187 _journal_page_last m1188 _journal_volume 60 _journal_year 2004 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 102.680 _cell_angle_beta 100.270 _cell_angle_gamma 99.530 _cell_length_a 7.0940 _cell_length_b 7.3530 _cell_length_c 12.1390 _exptl_crystal_F_000 287.00 _reflns_d_resolution_high 0.8410 _[local]_cod_data_source_file ci6408Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 108.24 _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' 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 0 461.47 443.29 5.34 o 2 0 0 72.19 80.24 4.78 o 3 0 0 522.13 619.87 10.71 o 4 0 0 555.39 575.36 12.18 o 5 0 0 30.42 32.45 7.13 o 6 0 0 36.32 39.74 9.41 o 7 0 0 77.49 89.35 13.77 o 8 0 0 40.36 18.83 15.98 o -8 1 0 3.66 -6.12 15.36 o -7 1 0 129.81 133.74 13.86 o -6 1 0 224.77 212.24 12.00 o -5 1 0 325.41 338.23 11.42 o -3 1 0 82.54 83.98 17.93 o -2 1 0 147.38 145.84 6.93 o -1 1 0 41.22 47.91 3.84 o 0 1 0 2012.76 2118.97 22.79 o 1 1 0 186.30 163.57 9.89 o 2 1 0 2110.31 2069.87 20.48 o 3 1 0 45.97 44.56 6.72 o 4 1 0 136.58 137.03 9.21 o 5 1 0 287.75 284.76 12.19 o 6 1 0 214.96 210.15 16.59 o 7 1 0 42.64 36.47 15.21 o -8 2 0 154.77 177.55 29.90 o -7 2 0 33.12 31.31 14.07 o -6 2 0 331.34 350.09 21.32 o -5 2 0 581.13 625.76 19.25 o -4 2 0 836.41 817.65 18.66 o -3 2 0 2094.25 2264.07 44.42 o -2 2 0 974.17 1062.91 24.26 o -1 2 0 24.16 37.47 7.01 o 0 2 0 6426.88 6858.01 58.59 o 1 2 0 752.52 712.63 13.99 o 2 2 0 388.23 320.73 10.14 o 3 2 0 738.20 778.58 16.89 o 4 2 0 480.14 443.09 15.93 o 5 2 0 449.35 468.44 19.34 o 6 2 0 260.79 279.58 20.05 o 7 2 0 26.67 15.20 16.39 o -8 3 0 236.00 238.79 37.20 o -7 3 0 5.00 20.74 12.94 o -6 3 0 223.77 251.75 16.06 o -5 3 0 23.25 33.69 15.11 o -4 3 0 89.18 161.08 30.28 o -3 3 0 504.70 534.80 15.35 o -2 3 0 980.86 1048.22 26.54 o -1 3 0 1482.85 1558.37 30.30 o 0 3 0 39.25 32.57 8.54 o 1 3 0 790.80 760.20 14.69 o 2 3 0 381.97 366.28 12.29 o 3 3 0 870.90 924.78 20.13 o 4 3 0 47.49 42.70 10.24 o 5 3 0 4.85 12.32 10.75 o 6 3 0 79.58 93.44 26.63 o -7 4 0 177.01 240.73 22.86 o -6 4 0 20.86 25.02 12.25 o -5 4 0 30.30 43.02 14.49 o -4 4 0 170.03 162.64 12.61 o -3 4 0 426.13 419.88 21.76 o -2 4 0 289.65 316.39 18.38 o -1 4 0 243.93 229.39 17.18 o 0 4 0 1179.27 1163.97 31.43 o 1 4 0 690.54 673.48 15.78 o 2 4 0 399.09 461.14 15.41 o 3 4 0 152.37 183.20 19.05 o 4 4 0 0.91 0.54 10.17 o 5 4 0 41.65 57.67 15.68 o 6 4 0 16.42 23.18 16.36 o -7 5 0 121.46 148.98 28.16 o -6 5 0 10.44 5.29 11.22 o -5 5 0 288.99 301.37 25.42 o -4 5 0 801.25 826.61 34.77 o -3 5 0 237.48 191.01 19.15 o -2 5 0 83.40 88.47 16.03 o -1 5 0 70.56 80.92 15.28 o 0 5 0 116.21 119.18 17.24 o 1 5 0 100.07 118.64 10.87 o 2 5 0 43.05 54.57 22.13 o 3 5 0 145.96 135.34 18.50 o 4 5 0 127.49 129.14 17.72 o 5 5 0 97.85 104.62 19.05 o -7 6 0 47.67 59.27 26.53 o -6 6 0 123.77 188.08 29.38 o -5 6 0 285.28 288.96 27.22 o -4 6 0 31.63 51.49 17.63 o -3 6 0 129.97 154.90 21.71 o -2 6 0 105.61 135.05 19.77 o -1 6 0 152.09 200.11 22.66 o 0 6 0 24.24 30.34 16.34 o 1 6 0 87.59 79.41 19.77 o 2 6 0 39.91 16.25 11.74 o 3 6 0 108.89 110.41 17.47 o 4 6 0 49.32 22.74 17.28 o -6 7 0 53.46 62.11 25.11 o -5 7 0 43.14 35.32 22.67 o -4 7 0 0.70 8.70 16.70 o -3 7 0 42.69 29.84 19.30 o -2 7 0 36.35 38.94 17.67 o -1 7 0 254.73 254.78 24.00 o 0 7 0 156.99 178.98 25.67 o 1 7 0 77.77 57.36 22.44 o 2 7 0 21.99 2.26 20.91 o 3 7 0 23.78 24.25 24.83 o -4 8 0 3.71 -7.58 17.65 o -3 8 0 19.99 -7.20 17.63 o -2 8 0 62.90 81.82 22.52 o -1 8 0 122.48 108.55 21.10 o 0 8 0 25.11 25.30 20.53 o 1 8 0 14.43 -14.81 19.69 o -1 -8 1 3.58 25.28 20.77 o 0 -8 1 74.16 60.29 23.35 o 1 -8 1 141.09 134.47 23.93 o 2 -8 1 25.53 18.32 18.87 o 3 -8 1 0.89 5.22 17.79 o 4 -8 1 26.67 38.61 21.08 o -3 -7 1 2.46 -5.14 15.16 o -2 -7 1 6.50 -11.69 19.06 o -1 -7 1 46.64 42.06 21.01 o 0 -7 1 233.97 237.72 25.75 o 1 -7 1 199.44 231.51 23.89 o 2 -7 1 55.23 48.29 18.08 o 3 -7 1 119.28 150.32 24.61 o 4 -7 1 20.03 13.09 17.84 o 5 -7 1 55.40 88.71 25.81 o 6 -7 1 62.71 68.37 28.73 o -4 -6 1 69.24 60.92 17.96 o -3 -6 1 60.11 36.98 16.60 o -2 -6 1 142.30 136.87 15.56 o -1 -6 1 149.16 124.40 12.35 o 0 -6 1 33.55 33.11 15.73 o 1 -6 1 75.80 98.54 18.62 o 2 -6 1 222.31 203.43 20.69 o 3 -6 1 149.52 162.13 22.57 o 4 -6 1 14.50 18.20 14.71 o 5 -6 1 217.89 274.33 31.32 o 6 -6 1 108.87 134.53 28.00 o -5 -5 1 80.17 78.27 17.54 o -4 -5 1 104.37 94.59 15.48 o -3 -5 1 233.30 257.40 17.58 o -2 -5 1 352.85 385.51 16.68 o -1 -5 1 194.36 200.32 12.05 o 0 -5 1 6.75 6.74 10.33 o 1 -5 1 244.26 241.56 19.80 o 2 -5 1 88.85 79.84 14.91 o 3 -5 1 233.74 225.48 19.83 o 4 -5 1 218.77 247.21 23.10 o 5 -5 1 180.36 177.11 23.40 o 6 -5 1 1.00 -3.99 11.28 o 7 -5 1 97.84 140.39 27.64 o -6 -4 1 53.46 66.91 18.01 o -5 -4 1 71.88 85.08 14.80 o -4 -4 1 2.12 1.71 9.11 o -3 -4 1 402.16 422.41 16.81 o -2 -4 1 340.37 338.96 16.60 o -1 -4 1 307.33 288.93 11.10 o 0 -4 1 90.21 85.00 12.62 o 1 -4 1 551.52 554.49 23.07 o 2 -4 1 285.66 287.17 17.89 o 3 -4 1 1286.27 1362.91 36.22 o 4 -4 1 149.81 141.18 11.19 o 5 -4 1 2.84 0.36 8.99 o 6 -4 1 0.96 1.97 15.92 o 7 -4 1 204.46 285.30 24.21 o -7 -3 1 230.59 229.13 60.79 o -6 -3 1 23.29 16.12 13.29 o -5 -3 1 32.53 42.34 13.63 o -4 -3 1 150.25 164.73 13.67 o -3 -3 1 910.22 901.39 24.29 o -2 -3 1 51.54 46.05 9.41 o -1 -3 1 780.98 843.17 15.44 o 0 -3 1 721.53 690.36 12.14 o 1 -3 1 51.85 68.35 10.32 o 2 -3 1 321.55 273.32 15.65 o 3 -3 1 654.54 691.92 16.66 o 4 -3 1 347.62 353.15 13.83 o 5 -3 1 166.07 166.58 15.75 o 6 -3 1 121.53 153.22 19.34 o 7 -3 1 153.71 158.49 19.48 o 8 -3 1 57.22 62.42 30.21 o -7 -2 1 82.81 86.76 23.36 o -6 -2 1 45.26 47.49 13.79 o -5 -2 1 597.51 598.47 20.54 o -4 -2 1 474.76 469.17 15.64 o -3 -2 1 126.33 126.88 8.81 o -2 -2 1 109.48 109.03 7.16 o -1 -2 1 2413.38 2624.24 23.04 o 0 -2 1 734.57 719.71 10.52 o 1 -2 1 80.34 68.34 7.79 o 2 -2 1 87.44 91.72 10.40 o 3 -2 1 105.21 117.50 8.16 o 4 -2 1 493.25 465.86 15.06 o 5 -2 1 597.63 565.40 14.09 o 6 -2 1 396.59 369.68 13.83 o 7 -2 1 112.69 136.19 18.68 o 8 -2 1 71.78 58.44 18.95 o -7 -1 1 12.80 12.37 16.20 o -6 -1 1 374.89 393.93 18.83 o -5 -1 1 618.47 593.55 18.52 o -4 -1 1 48.96 54.00 7.81 o -3 -1 1 124.19 112.64 7.62 o -2 -1 1 168.58 170.85 7.44 o -1 -1 1 315.08 317.01 7.05 o 0 -1 1 239.04 224.08 7.88 o 1 -1 1 11715.26 13242.81 85.69 o 3 -1 1 234.75 208.44 7.12 o 4 -1 1 36.20 26.43 5.44 o 5 -1 1 332.42 323.51 11.67 o 6 -1 1 249.67 233.69 12.54 o 7 -1 1 17.51 5.23 10.94 o 8 -1 1 29.26 23.62 17.09 o -8 0 1 28.79 14.06 16.21 o -7 0 1 7.64 4.63 11.99 o -6 0 1 354.33 339.05 13.72 o -5 0 1 194.06 199.00 9.65 o -4 0 1 143.67 138.84 16.03 o -3 0 1 521.71 587.21 10.21 o -2 0 1 37.35 54.08 3.97 o -1 0 1 2705.81 2991.27 22.55 o 0 0 1 2001.62 2063.30 17.28 o 1 0 1 1258.30 1361.81 10.18 o 2 0 1 101.33 95.01 5.22 o 3 0 1 714.50 634.63 11.34 o 4 0 1 574.37 542.60 12.35 o 5 0 1 123.78 144.46 10.58 o 6 0 1 46.28 44.66 9.87 o 7 0 1 0.75 -3.98 12.41 o -8 1 1 35.74 15.83 21.27 o -7 1 1 214.34 198.38 21.60 o -6 1 1 105.66 144.53 15.38 o -5 1 1 125.38 186.06 14.56 o -4 1 1 1118.81 1136.92 15.51 o -3 1 1 356.06 326.42 10.87 o -2 1 1 3413.35 3619.78 40.42 o -1 1 1 1008.02 1006.82 11.96 o 2 1 1 118.10 106.76 7.16 o 3 1 1 1.30 1.51 4.09 o 4 1 1 1124.80 1187.42 18.37 o 5 1 1 174.45 192.56 14.16 o 6 1 1 227.16 236.58 18.43 o 7 1 1 331.74 323.00 29.72 o -8 2 1 193.15 260.23 87.75 o -7 2 1 273.41 303.71 27.53 o -6 2 1 11.67 19.83 10.08 o -5 2 1 159.75 185.68 14.01 o -4 2 1 1546.67 1616.18 25.87 o -3 2 1 38.06 35.72 7.11 o -2 2 1 891.16 990.03 16.49 o -1 2 1 1109.12 1296.48 23.03 o 0 2 1 5908.10 6387.15 55.35 o 1 2 1 26.17 19.24 4.07 o 2 2 1 1143.40 1130.44 17.57 o 3 2 1 6.82 2.69 5.20 o 4 2 1 489.63 513.55 17.50 o 5 2 1 86.90 105.68 13.52 o 6 2 1 141.41 150.99 18.09 o 7 2 1 146.80 162.07 64.71 o -8 3 1 168.27 207.13 54.39 o -7 3 1 38.74 63.42 15.69 o -6 3 1 152.52 212.62 50.79 o -5 3 1 20.76 17.55 8.31 o -4 3 1 184.51 202.92 11.82 o -3 3 1 219.86 219.45 12.98 o -2 3 1 254.23 246.81 10.00 o -1 3 1 14.10 17.92 6.79 o 0 3 1 50.61 38.99 8.66 o 1 3 1 1949.99 2021.94 24.86 o 2 3 1 2632.56 2812.14 30.77 o 3 3 1 615.78 677.07 18.01 o 4 3 1 0.94 -2.05 8.63 o 5 3 1 1.09 -7.46 10.95 o 6 3 1 54.62 72.06 17.02 o -8 4 1 87.59 92.91 20.02 o -7 4 1 16.41 25.35 14.06 o -6 4 1 190.06 207.33 17.82 o -5 4 1 9.02 12.80 9.36 o -4 4 1 83.27 79.00 11.71 o -3 4 1 1218.22 1189.38 33.63 o -2 4 1 672.41 711.02 25.28 o -1 4 1 661.50 724.93 24.46 o 0 4 1 168.74 216.59 17.06 o 1 4 1 840.49 843.00 17.58 o 2 4 1 268.68 285.38 13.32 o 3 4 1 130.91 153.26 15.77 o 4 4 1 5.00 7.87 10.90 o 5 4 1 80.79 89.94 16.99 o 6 4 1 64.45 64.49 19.82 o -7 5 1 10.58 -5.63 13.80 o -6 5 1 160.51 218.62 56.46 o -5 5 1 331.78 391.09 27.30 o -4 5 1 213.09 209.99 21.92 o -3 5 1 197.29 176.13 19.02 o -2 5 1 264.04 295.56 20.61 o -1 5 1 592.88 603.16 26.21 o 0 5 1 114.29 134.37 18.14 o 1 5 1 4.60 0.01 6.69 o 2 5 1 32.31 50.96 11.75 o 3 5 1 122.10 122.75 16.21 o 4 5 1 199.25 209.21 21.19 o 5 5 1 78.03 46.63 19.21 o -6 6 1 137.30 128.64 25.44 o -5 6 1 101.65 132.39 22.73 o -4 6 1 49.40 62.91 19.02 o -3 6 1 1.75 -6.45 13.39 o -2 6 1 67.77 91.29 18.69 o -1 6 1 108.31 121.79 19.76 o 0 6 1 386.60 415.72 27.46 o 1 6 1 27.85 35.45 18.03 o 2 6 1 32.69 18.61 12.24 o 3 6 1 120.74 142.62 18.92 o 4 6 1 62.55 81.64 19.78 o -5 7 1 21.56 18.93 19.59 o -4 7 1 29.74 27.79 18.59 o -3 7 1 6.44 -2.85 15.97 o -2 7 1 26.96 30.00 17.07 o -1 7 1 107.86 101.36 20.05 o 0 7 1 186.65 161.15 25.79 o 1 7 1 96.34 90.22 22.89 o 2 7 1 52.11 30.41 22.04 o -4 8 1 15.48 32.95 21.42 o -3 8 1 88.21 74.50 22.81 o -2 8 1 85.20 76.10 21.64 o -1 8 1 63.66 57.21 19.79 o 0 8 1 1.30 3.70 19.12 o -1 -8 2 3.15 3.81 19.44 o 0 -8 2 104.18 86.40 24.82 o 1 -8 2 59.86 57.63 20.87 o 2 -8 2 90.83 67.88 21.85 o 3 -8 2 0.51 -6.91 17.88 o 4 -8 2 173.62 210.70 30.67 o -3 -7 2 21.58 21.74 14.87 o -2 -7 2 1.05 16.01 20.36 o -1 -7 2 38.77 21.42 19.80 o 0 -7 2 308.24 316.23 27.53 o 1 -7 2 53.00 80.39 20.74 o 2 -7 2 98.26 73.35 18.97 o 3 -7 2 115.10 109.75 24.14 o 4 -7 2 242.60 238.96 30.47 o 5 -7 2 30.70 41.35 24.45 o 6 -7 2 22.56 20.24 26.41 o -4 -6 2 99.29 109.12 18.75 o -3 -6 2 112.00 133.88 23.13 o -2 -6 2 420.41 443.26 19.44 o -1 -6 2 205.63 219.10 18.22 o 0 -6 2 86.23 117.45 20.57 o 1 -6 2 124.73 210.38 23.34 o 2 -6 2 108.73 81.25 17.12 o 3 -6 2 98.05 87.78 19.73 o 4 -6 2 0.90 -20.53 13.56 o 5 -6 2 99.96 136.93 26.33 o 6 -6 2 63.12 63.98 23.83 o -5 -5 2 15.77 9.52 14.50 o -4 -5 2 211.62 211.39 17.83 o -3 -5 2 145.89 149.33 36.51 o -2 -5 2 703.48 759.58 25.42 o -1 -5 2 148.11 150.41 10.76 o 0 -5 2 1.91 3.76 10.42 o 1 -5 2 132.60 186.28 19.91 o 2 -5 2 178.45 168.85 18.00 o 3 -5 2 355.47 397.34 24.26 o 4 -5 2 39.35 50.70 16.97 o 5 -5 2 57.54 51.45 17.93 o 6 -5 2 43.87 50.14 20.16 o 7 -5 2 157.13 189.66 30.85 o -6 -4 2 242.65 266.50 22.95 o -5 -4 2 120.64 129.89 16.13 o -4 -4 2 13.46 12.27 9.56 o -3 -4 2 195.72 218.61 13.57 o -2 -4 2 308.77 286.02 13.07 o -1 -4 2 29.52 29.48 6.08 o 0 -4 2 10.53 10.56 4.40 o 1 -4 2 181.59 153.76 15.18 o 2 -4 2 1051.94 1014.06 29.84 o 3 -4 2 1123.93 1137.31 33.47 o 4 -4 2 189.00 218.14 20.25 o 5 -4 2 93.82 115.05 19.50 o 6 -4 2 36.38 48.55 19.60 o 7 -4 2 58.95 69.49 17.29 o -7 -3 2 169.47 150.73 22.08 o -6 -3 2 21.48 1.08 11.67 o -5 -3 2 97.07 109.32 13.19 o -4 -3 2 106.17 133.77 12.08 o -3 -3 2 406.22 422.73 14.03 o -2 -3 2 1.25 6.43 4.62 o -1 -3 2 571.49 632.68 13.30 o 0 -3 2 1159.73 1099.78 15.59 o 1 -3 2 1712.23 1578.40 32.01 o 2 -3 2 171.94 161.10 13.83 o 3 -3 2 202.59 199.17 15.89 o 4 -3 2 334.19 352.76 20.69 o 5 -3 2 457.00 400.35 17.22 o 6 -3 2 13.61 14.54 11.46 o 7 -3 2 75.98 98.42 22.97 o -7 -2 2 15.48 24.50 15.24 o -6 -2 2 4.74 2.36 11.03 o -5 -2 2 630.98 641.21 20.47 o -4 -2 2 368.31 377.46 14.09 o -3 -2 2 312.88 307.72 11.19 o -2 -2 2 121.52 121.71 7.19 o -1 -2 2 4648.49 5194.54 34.28 o 0 -2 2 1586.65 1565.25 15.99 o 2 -2 2 569.97 690.65 12.01 o 3 -2 2 357.14 331.64 8.69 o 4 -2 2 352.98 324.04 13.26 o 5 -2 2 223.78 230.13 13.57 o 6 -2 2 113.13 170.76 16.93 o 7 -2 2 241.23 233.16 18.91 o 8 -2 2 11.54 -1.48 21.51 o -8 -1 2 35.97 24.89 21.84 o -7 -1 2 84.85 90.26 15.85 o -6 -1 2 169.29 182.10 15.51 o -5 -1 2 696.78 714.39 19.46 o -4 -1 2 197.12 217.62 10.56 o -3 -1 2 634.96 619.02 13.61 o -2 -1 2 129.32 129.05 6.99 o -1 -1 2 1913.87 2153.85 19.73 o 0 -1 2 1746.04 1654.22 20.37 o 1 -1 2 330.32 336.25 7.45 o 2 -1 2 64.41 56.18 4.95 o 3 -1 2 439.26 420.27 10.23 o 4 -1 2 273.27 285.90 9.84 o 5 -1 2 381.92 383.39 15.01 o 6 -1 2 245.22 230.23 12.60 o 7 -1 2 5.99 4.22 10.29 o -8 0 2 74.50 47.44 21.22 o -7 0 2 239.17 230.66 13.99 o -6 0 2 358.49 334.86 13.56 o -5 0 2 425.60 385.48 11.88 o -4 0 2 55.10 62.56 11.17 o -3 0 2 49.82 45.85 4.57 o -2 0 2 73.42 82.35 5.80 o -1 0 2 931.30 916.57 12.50 o 0 0 2 973.35 949.27 10.15 o 1 0 2 1332.84 1348.35 14.35 o 2 0 2 948.28 1061.93 12.62 o 3 0 2 191.73 214.19 7.98 o 4 0 2 225.99 203.28 9.19 o 5 0 2 396.76 389.32 15.25 o 6 0 2 89.00 98.00 11.87 o 7 0 2 1.58 23.30 11.95 o -8 1 2 28.42 24.20 21.11 o -7 1 2 103.39 122.78 16.63 o -6 1 2 216.31 208.34 10.77 o -5 1 2 106.03 119.92 8.52 o -4 1 2 175.97 131.57 11.94 o -3 1 2 1366.04 1399.67 20.47 o -2 1 2 1799.64 1920.13 26.19 o -1 1 2 13.66 29.81 7.27 o 0 1 2 1084.08 1304.95 13.58 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