#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/55/2225580.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_2225580_Fobs loop_ _publ_author_name 'Zou, Yang' 'Jiang, Yin-Zhi' 'Wang, Wei-Zu' _publ_section_title ; Diaqua[N-(5-nitro-2-oxidobenzylidene)glycinato]copper(II) dihydrate ; _journal_coeditor_code HY2290 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m455 _journal_volume 66 _journal_year 2010 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 91.630 _cell_angle_gamma 90.000 _cell_length_a 17.3060 _cell_length_b 10.8370 _cell_length_c 7.1850 _exptl_crystal_F_000 732.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file hy2290Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' bb in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 364.36 _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 2 0 0 13959.34 14421.67 408.35 o 3 0 0 11195.24 11932.97 463.59 o 4 0 0 821.36 844.69 56.96 o 5 0 0 479.60 486.72 56.14 o 6 0 0 3828.75 3899.14 136.26 o 7 0 0 3030.14 2862.73 161.65 o 8 0 0 7240.02 7290.36 211.65 o 9 0 0 73.12 59.03 66.93 o 10 0 0 7367.72 7377.62 394.71 o 11 0 0 9214.29 9245.48 283.69 o 12 0 0 255.55 246.51 100.53 o 13 0 0 1049.64 1047.68 145.31 o 14 0 0 1274.25 1413.43 160.84 o 15 0 0 1289.45 1124.35 162.21 o 16 0 0 450.37 298.80 140.16 o 17 0 0 251.24 327.28 197.68 o 18 0 0 219.78 67.18 200.61 o 19 0 0 708.67 1119.54 275.48 o 20 0 0 224.71 338.14 357.50 o 1 1 0 7323.10 8021.76 368.84 o 2 1 0 477.42 526.25 34.24 o 3 1 0 250.87 246.76 25.79 o 4 1 0 4.82 2.77 25.08 o 5 1 0 2719.41 2753.02 99.53 o 6 1 0 99.46 123.45 37.05 o 7 1 0 897.05 1026.60 61.51 o 8 1 0 4.53 0.00 41.35 o 9 1 0 2539.21 2583.05 102.88 o 10 1 0 573.84 596.78 69.00 o 11 1 0 10.75 16.25 57.98 o 12 1 0 1575.30 1647.06 106.76 o 13 1 0 433.93 434.27 82.69 o 14 1 0 2017.98 2019.04 145.58 o 15 1 0 877.07 860.53 123.57 o 16 1 0 75.26 42.65 100.77 o 17 1 0 109.86 0.00 107.01 o 18 1 0 23.03 0.00 142.00 o 19 1 0 14.49 0.00 194.18 o 20 1 0 272.99 457.15 352.78 o 0 2 0 9675.29 10279.29 737.44 o 1 2 0 660.27 750.39 37.87 o 2 2 0 239.85 285.39 30.56 o 3 2 0 5660.97 5875.38 131.45 o 4 2 0 1889.19 1778.10 117.99 o 5 2 0 5693.23 6128.60 190.54 o 6 2 0 1733.28 1644.73 76.40 o 7 2 0 5.84 0.00 43.23 o 8 2 0 3507.42 3346.12 190.81 o 9 2 0 3656.79 3692.62 137.23 o 10 2 0 7.04 3.17 63.94 o 11 2 0 5283.59 5398.90 183.10 o 12 2 0 383.02 352.56 85.87 o 13 2 0 494.30 461.74 93.75 o 14 2 0 1748.05 1811.59 142.34 o 15 2 0 32.29 39.80 95.48 o 16 2 0 362.97 456.67 146.90 o 17 2 0 773.78 1060.82 193.43 o 18 2 0 213.95 279.41 195.17 o 19 2 0 706.21 794.90 234.32 o 20 2 0 82.88 0.00 278.63 o 1 3 0 6707.52 6648.02 247.51 o 2 3 0 6629.82 6361.21 235.07 o 3 3 0 435.68 402.25 48.22 o 4 3 0 1300.29 1174.79 68.64 o 5 3 0 2456.22 2257.17 194.61 o 6 3 0 3983.52 3885.65 229.92 o 7 3 0 184.26 148.72 51.82 o 8 3 0 87.86 139.43 57.91 o 9 3 0 3200.52 3111.67 140.45 o 10 3 0 275.50 282.75 79.44 o 11 3 0 390.41 449.14 92.44 o 12 3 0 5928.35 5846.99 245.96 o 13 3 0 1144.79 1267.98 131.70 o 14 3 0 344.88 331.95 125.23 o 15 3 0 1700.55 1694.46 191.65 o 16 3 0 168.47 179.82 152.28 o 17 3 0 218.18 191.06 183.72 o 18 3 0 844.15 1119.73 238.99 o 19 3 0 3.20 0.00 180.62 o 20 3 0 432.89 659.78 251.40 o 0 4 0 985.51 886.83 160.57 o 1 4 0 1457.24 1517.84 79.38 o 2 4 0 1417.50 1529.96 79.31 o 3 4 0 1668.23 1694.17 82.49 o 4 4 0 2784.33 2639.64 100.71 o 5 4 0 2324.20 2181.03 105.11 o 6 4 0 2.63 27.65 50.08 o 7 4 0 277.86 282.77 57.10 o 8 4 0 1.04 14.59 55.06 o 9 4 0 383.76 419.00 77.64 o 10 4 0 13.12 58.43 74.44 o 11 4 0 315.46 361.92 91.41 o 12 4 0 318.38 320.66 119.13 o 13 4 0 18.81 0.00 107.35 o 14 4 0 295.79 339.96 161.60 o 15 4 0 542.73 631.50 189.08 o 16 4 0 13.82 101.48 178.69 o 17 4 0 142.26 299.97 198.57 o 18 4 0 20.62 0.00 189.68 o 19 4 0 0.08 132.59 201.45 o 1 5 0 16765.54 18809.89 904.34 o 2 5 0 248.85 133.33 54.00 o 3 5 0 3510.89 3539.78 141.03 o 4 5 0 5173.82 5287.09 156.85 o 5 5 0 1233.74 1185.23 88.26 o 6 5 0 2069.76 2087.31 108.37 o 7 5 0 4495.97 4091.67 265.36 o 8 5 0 353.15 336.20 61.38 o 9 5 0 2036.88 2053.67 106.14 o 10 5 0 1028.58 1079.49 133.38 o 11 5 0 256.81 244.46 107.55 o 12 5 0 2022.32 1962.13 243.22 o 13 5 0 273.89 383.83 156.12 o 14 5 0 694.17 693.36 196.55 o 15 5 0 523.35 642.39 209.37 o 16 5 0 17.83 59.97 183.38 o 17 5 0 4.00 39.00 196.37 o 18 5 0 434.39 545.34 245.06 o 0 6 0 20819.10 21841.57 459.68 o 1 6 0 334.96 311.31 71.33 o 2 6 0 731.75 786.39 83.16 o 3 6 0 6998.28 6994.40 190.29 o 4 6 0 854.52 995.27 91.69 o 5 6 0 299.70 267.65 70.36 o 6 6 0 713.93 746.49 87.76 o 7 6 0 1235.16 1164.87 102.47 o 8 6 0 2236.90 2067.18 125.06 o 9 6 0 651.87 711.83 115.74 o 10 6 0 1190.86 1345.08 209.83 o 11 6 0 2005.62 2330.79 322.55 o 12 6 0 457.97 450.62 171.50 o 13 6 0 641.67 681.42 205.99 o 14 6 0 1118.00 1130.95 235.62 o 15 6 0 86.39 318.78 199.09 o 16 6 0 74.79 68.57 189.28 o 17 6 0 60.00 0.00 194.80 o 18 6 0 14.38 0.00 212.18 o 1 7 0 5.34 0.00 72.80 o 2 7 0 292.83 307.27 81.51 o 3 7 0 163.98 177.20 76.46 o 4 7 0 656.61 583.28 88.72 o 5 7 0 64.79 70.62 76.91 o 6 7 0 846.95 951.70 103.24 o 7 7 0 1865.19 1798.61 158.78 o 8 7 0 796.11 875.13 173.02 o 9 7 0 86.28 99.07 131.23 o 10 7 0 1794.54 1712.19 235.99 o 11 7 0 131.16 155.60 164.67 o 12 7 0 13.03 14.04 144.73 o 13 7 0 0.78 0.00 169.14 o 14 7 0 0.81 17.47 169.97 o 15 7 0 134.61 100.87 223.69 o 16 7 0 128.85 63.85 224.69 o 17 7 0 25.17 147.65 209.90 o 0 8 0 3540.90 3524.35 241.22 o 1 8 0 622.02 558.21 102.34 o 2 8 0 246.39 299.00 94.89 o 3 8 0 1759.79 1790.77 133.00 o 4 8 0 162.08 198.06 86.21 o 5 8 0 2894.87 3153.10 286.81 o 6 8 0 977.22 1042.52 142.04 o 7 8 0 621.73 673.67 178.15 o 8 8 0 788.20 1019.21 205.81 o 9 8 0 531.85 455.24 173.27 o 10 8 0 743.86 889.67 207.37 o 11 8 0 1106.03 1039.45 323.50 o 12 8 0 300.24 352.85 194.09 o 13 8 0 392.00 304.04 199.48 o 14 8 0 481.61 620.86 242.61 o 15 8 0 115.77 32.92 252.95 o 16 8 0 557.44 675.15 278.06 o 1 9 0 172.52 191.11 99.07 o 2 9 0 108.16 92.84 97.27 o 3 9 0 3.80 51.08 117.05 o 4 9 0 49.27 0.00 115.50 o 5 9 0 950.24 891.05 150.19 o 6 9 0 46.63 44.33 155.42 o 7 9 0 25.62 0.00 154.51 o 8 9 0 789.14 694.57 197.05 o 9 9 0 626.95 657.30 210.28 o 10 9 0 377.09 388.62 200.06 o 11 9 0 96.63 148.47 188.28 o 12 9 0 544.58 694.73 254.12 o 13 9 0 320.45 155.31 230.22 o 14 9 0 152.99 125.19 259.93 o 0 10 0 692.55 485.50 168.15 o 1 10 0 29.71 79.85 127.18 o 2 10 0 174.75 99.03 140.31 o 3 10 0 413.94 466.34 151.80 o 4 10 0 0.16 0.00 134.60 o 5 10 0 519.00 512.76 194.33 o 6 10 0 269.27 134.59 167.94 o 7 10 0 298.48 295.04 194.26 o 8 10 0 431.82 586.85 194.74 o 9 10 0 148.93 301.06 196.72 o 10 10 0 18.01 133.89 208.98 o 11 10 0 29.30 0.00 208.25 o 12 10 0 1.47 22.65 191.76 o 1 11 0 1202.83 1627.66 283.79 o 2 11 0 1021.06 1157.96 258.40 o 3 11 0 786.09 834.95 212.82 o 4 11 0 2621.66 2951.37 310.51 o 5 11 0 365.34 295.95 189.51 o 6 11 0 1148.12 1168.43 243.24 o 7 11 0 1481.45 1584.70 262.32 o 8 11 0 175.80 28.97 197.84 o 9 11 0 566.42 762.27 245.70 o 10 11 0 178.35 381.90 251.01 o 0 12 0 133.16 262.10 361.75 o 1 12 0 0.72 0.00 234.41 o 2 12 0 5.54 86.42 311.22 o 3 12 0 113.45 312.16 390.09 o 4 12 0 9.69 117.59 373.56 o 5 12 0 0.43 0.00 201.16 o 6 12 0 8.08 0.00 210.36 o 7 12 0 66.75 213.48 224.56 o -20 1 1 103.97 81.91 234.32 o -19 1 1 1112.44 1297.86 217.64 o -18 1 1 117.95 165.85 148.14 o -17 1 1 694.14 1111.72 185.42 o -16 1 1 1447.69 1426.03 187.54 o -15 1 1 781.27 864.39 156.49 o -14 1 1 570.18 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352.09 330.00 37.74 o 6 3 1 31.09 59.75 41.01 o 7 3 1 137.12 128.91 50.03 o 8 3 1 77.78 155.74 55.15 o 9 3 1 1980.02 2116.48 112.04 o 10 3 1 408.78 436.80 75.69 o 11 3 1 211.89 332.34 85.19 o 12 3 1 392.01 347.00 88.25 o 13 3 1 561.57 496.77 117.98 o 14 3 1 11.98 0.16 101.46 o 15 3 1 122.65 119.32 111.10 o 16 3 1 145.86 177.93 122.93 o 17 3 1 17.31 0.00 141.42 o 18 3 1 61.23 91.30 164.07 o 19 3 1 45.78 0.00 288.55 o -19 4 1 114.42 246.37 220.17 o -18 4 1 1524.54 1798.11 286.80 o -17 4 1 536.12 583.00 207.04 o -16 4 1 102.20 101.39 132.55 o -15 4 1 755.48 889.04 167.14 o -14 4 1 0.56 0.00 109.16 o -13 4 1 2147.27 2178.69 192.78 o -12 4 1 1847.44 1779.06 169.16 o -11 4 1 58.52 114.01 95.45 o -10 4 1 4911.12 5017.88 272.25 o -9 4 1 1117.59 1034.12 124.41 o -8 4 1 923.28 898.80 83.12 o -7 4 1 5444.50 5304.99 184.39 o -6 4 1 256.37 237.18 47.47 o -5 4 1 511.28 446.19 44.25 o -4 4 1 1984.53 1878.47 110.00 o -3 4 1 1444.29 1460.93 116.83 o -2 4 1 5620.69 5202.08 271.71 o -1 4 1 4229.54 4017.63 184.48 o 0 4 1 1904.95 1801.29 118.63 o 1 4 1 7478.10 7426.89 381.55 o 2 4 1 5070.71 5277.64 256.37 o 3 4 1 347.67 333.47 49.86 o 4 4 1 835.81 735.88 56.34 o 5 4 1 3.42 0.00 32.48 o 6 4 1 3928.27 3804.12 158.67 o 7 4 1 1211.75 1147.11 66.67 o 8 4 1 31.72 58.95 45.50 o 9 4 1 3944.05 3923.36 145.86 o 10 4 1 1052.68 1054.97 116.19 o 11 4 1 801.03 829.34 113.34 o 12 4 1 4026.58 4068.15 238.64 o 13 4 1 560.99 622.12 118.21 o 14 4 1 380.25 510.83 125.24 o 15 4 1 544.00 460.00 191.01 o 16 4 1 54.70 52.85 175.04 o 17 4 1 944.06 1397.70 257.35 o 18 4 1 395.52 484.25 213.37 o 19 4 1 21.93 5.95 222.64 o -18 5 1 1.87 0.00 195.76 o -17 5 1 181.19 185.93 195.99 o -16 5 1 110.07 244.49 182.34 o -15 5 1 121.04 170.66 166.48 o -14 5 1 266.13 174.03 126.54 o -13 5 1 163.61 178.23 116.00 o -12 5 1 413.29 521.85 129.32 o -11 5 1 3.20 0.00 96.80 o -10 5 1 317.26 276.60 105.72 o -9 5 1 1643.76 1412.21 140.54 o -8 5 1 685.09 678.53 117.39 o -7 5 1 37.77 0.00 63.61 o -6 5 1 2496.67 2381.80 123.38 o -5 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