#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:32:17 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181174 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/53/2225302.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_2225302_Fobs loop_ _publ_author_name 'Dudarenko, Nikolay M.' 'Kalibabchuk, Valentina A.' 'Malysheva, Maria L.' 'Iskenderov, Turganbay S.' 'Gumienna-Kontecka, El\.zbieta' _publ_section_title ; Diaquabis[3-(hydroxyimino)butanoato]nickel(II) ; _journal_coeditor_code JH2130 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m277 _journal_page_last m278 _journal_volume 66 _journal_year 2010 _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 107.557 _cell_angle_gamma 90.000 _cell_length_a 9.6071 _cell_length_b 7.1721 _cell_length_c 9.6805 _exptl_crystal_F_000 340.00 _reflns_d_resolution_high 0.5988 _cod_data_source_file jh2130Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 113.74 _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 4657.16 4534.62 236.92 o 4 0 0 443.17 350.45 6.15 o 6 0 0 1727.80 1775.77 15.47 o 8 0 0 479.69 526.34 27.99 o 10 0 0 587.47 625.14 23.77 o 1 1 0 4549.94 4618.34 94.98 o 2 1 0 5806.94 5944.02 117.53 o 3 1 0 12937.06 13677.32 100.13 o 4 1 0 2024.10 2066.86 22.80 o 5 1 0 3453.48 3387.28 52.44 o 6 1 0 288.80 320.44 7.24 o 7 1 0 140.80 144.26 6.64 o 8 1 0 11.36 11.68 6.98 o 9 1 0 1117.16 1125.08 25.27 o 10 1 0 17.29 14.06 15.48 o 11 1 0 248.64 268.22 21.34 o 12 1 0 2.15 13.39 18.49 o 0 2 0 3563.76 3637.83 96.10 o 1 2 0 2920.24 2852.04 58.84 o 2 2 0 1910.34 1768.18 27.18 o 3 2 0 393.15 393.20 11.71 o 4 2 0 4713.78 4746.92 44.90 o 5 2 0 416.05 456.64 8.04 o 6 2 0 5322.42 5524.99 61.26 o 7 2 0 34.14 39.62 7.05 o 8 2 0 728.04 770.55 26.61 o 9 2 0 0.62 10.63 16.82 o 10 2 0 85.49 101.09 19.50 o 11 2 0 75.40 53.48 21.26 o 1 3 0 3141.97 3344.54 95.58 o 2 3 0 254.40 308.80 14.05 o 3 3 0 3746.89 3727.79 46.54 o 4 3 0 4.00 6.54 3.82 o 5 3 0 709.35 689.94 14.78 o 6 3 0 0.28 6.25 6.61 o 7 3 0 1853.97 1909.49 45.88 o 8 3 0 442.89 431.07 9.65 o 9 3 0 1034.87 1040.72 27.20 o 10 3 0 4.35 -6.61 17.41 o 11 3 0 309.71 310.90 31.47 o 0 4 0 1901.44 1969.95 40.46 o 1 4 0 51.03 55.64 3.12 o 2 4 0 4199.97 4248.44 79.08 o 3 4 0 49.53 58.34 5.00 o 4 4 0 788.45 761.17 11.08 o 5 4 0 14.81 19.81 6.06 o 6 4 0 629.96 605.67 20.35 o 7 4 0 0.00 10.67 7.12 o 8 4 0 735.85 767.28 31.88 o 9 4 0 4.99 23.52 19.83 o 10 4 0 616.94 612.00 32.05 o 1 5 0 1198.97 1146.57 22.80 o 2 5 0 0.72 3.44 4.35 o 3 5 0 1808.18 1817.91 32.70 o 4 5 0 150.10 156.43 7.35 o 5 5 0 612.13 616.15 9.11 o 6 5 0 57.48 51.62 6.79 o 7 5 0 1138.59 1179.56 31.01 o 8 5 0 257.69 241.74 15.90 o 9 5 0 442.82 407.80 22.76 o 0 6 0 536.97 521.18 29.12 o 1 6 0 611.91 588.18 10.76 o 2 6 0 572.29 599.31 15.02 o 3 6 0 11.39 11.26 6.12 o 4 6 0 893.49 899.31 24.59 o 5 6 0 149.44 134.31 8.60 o 6 6 0 1359.52 1404.90 31.22 o 7 6 0 12.05 15.91 9.65 o 8 6 0 705.09 734.56 20.55 o 9 6 0 16.95 33.06 20.92 o 1 7 0 343.45 340.88 13.53 o 2 7 0 390.33 391.36 10.29 o 3 7 0 1026.30 983.75 14.83 o 4 7 0 51.70 54.14 8.34 o 5 7 0 902.77 923.61 14.65 o 6 7 0 6.74 14.75 11.12 o 7 7 0 322.63 292.16 13.15 o 8 7 0 118.97 119.07 15.72 o 0 8 0 2624.04 2525.32 38.75 o 1 8 0 14.88 21.53 9.27 o 2 8 0 335.22 344.70 13.71 o 3 8 0 105.25 92.23 13.09 o 4 8 0 241.78 237.00 13.36 o 5 8 0 221.36 178.85 22.47 o 6 8 0 486.96 503.12 23.01 o 1 9 0 635.63 600.47 29.96 o 2 9 0 0.35 12.65 12.00 o 3 9 0 763.86 718.03 31.05 o -11 0 1 73.69 64.77 22.26 o -9 0 1 117.99 114.64 12.93 o -7 0 1 759.56 772.19 19.46 o -5 0 1 981.16 954.91 22.60 o -3 0 1 1863.54 1786.32 33.14 o 1 0 1 8923.33 8709.77 119.17 o 3 0 1 327.83 324.66 7.36 o 5 0 1 2532.18 2531.15 15.77 o 7 0 1 171.10 168.70 10.88 o 9 0 1 194.50 223.11 21.17 o -12 1 1 133.25 109.13 26.36 o -11 1 1 40.14 46.28 18.58 o -10 1 1 732.76 711.50 24.27 o -9 1 1 29.90 25.56 7.18 o -8 1 1 30.70 28.29 5.82 o -7 1 1 17.97 18.31 5.47 o -6 1 1 113.58 101.85 7.82 o -5 1 1 0.01 6.24 3.62 o -4 1 1 3332.85 3283.90 54.21 o -3 1 1 245.69 265.94 5.68 o -2 1 1 1584.32 1572.48 10.55 o -1 1 1 1141.54 1066.11 17.03 o 0 1 1 1059.61 1032.52 22.53 o 1 1 1 324.24 305.03 5.78 o 2 1 1 3485.27 3813.29 42.08 o 3 1 1 2171.89 2387.50 36.74 o 4 1 1 3435.17 3621.20 55.99 o 5 1 1 1.27 4.22 3.18 o 6 1 1 120.79 133.93 4.81 o 7 1 1 0.62 9.98 7.34 o 8 1 1 779.24 795.45 30.04 o 9 1 1 5.10 4.69 14.06 o 10 1 1 450.59 453.92 25.78 o 11 1 1 49.05 48.20 23.10 o -11 2 1 245.56 217.92 24.52 o -10 2 1 69.70 73.64 15.48 o -9 2 1 286.70 313.20 10.37 o -8 2 1 19.69 18.80 7.56 o -7 2 1 1062.10 1038.12 24.30 o -6 2 1 33.46 35.58 4.79 o -5 2 1 547.81 526.91 5.31 o -4 2 1 1866.18 1945.65 14.62 o -3 2 1 450.46 410.99 6.27 o -2 2 1 321.95 296.53 3.86 o -1 2 1 3350.25 3352.31 53.57 o 0 2 1 2.56 4.58 1.64 o 1 2 1 212.40 197.10 3.01 o 2 2 1 247.75 244.62 5.40 o 3 2 1 389.62 373.08 6.33 o 4 2 1 319.99 318.86 7.28 o 5 2 1 3352.79 3560.95 41.44 o 6 2 1 7.17 9.14 6.20 o 7 2 1 1336.76 1362.58 25.94 o 8 2 1 16.69 22.18 13.98 o 9 2 1 143.64 109.29 16.15 o 10 2 1 0.46 17.83 20.42 o 11 2 1 57.45 69.79 21.17 o -11 3 1 33.24 48.29 25.61 o -10 3 1 271.05 294.74 26.78 o -9 3 1 5.91 14.59 10.75 o -8 3 1 850.44 901.99 17.28 o -7 3 1 50.13 50.10 6.53 o -6 3 1 871.44 898.71 16.46 o -5 3 1 4.60 8.99 4.68 o -4 3 1 1851.78 1714.33 9.21 o -3 3 1 0.00 7.91 3.62 o -2 3 1 248.76 202.01 4.93 o -1 3 1 25.29 29.46 2.70 o 0 3 1 171.86 154.02 4.90 o 1 3 1 390.97 427.60 7.68 o 2 3 1 4066.50 4139.09 65.08 o 3 3 1 4.65 7.96 2.96 o 4 3 1 292.37 277.40 6.31 o 5 3 1 337.68 357.45 19.34 o 6 3 1 659.22 694.74 15.68 o 7 3 1 240.67 234.56 12.05 o 8 3 1 551.65 525.80 15.44 o 9 3 1 591.44 549.89 15.84 o 10 3 1 53.87 61.84 22.09 o -10 4 1 1.44 8.37 21.01 o -9 4 1 236.84 237.50 16.30 o -8 4 1 11.10 16.48 10.07 o -7 4 1 1088.78 1095.96 14.62 o -6 4 1 97.18 106.81 6.36 o -5 4 1 226.83 213.53 6.06 o -4 4 1 62.05 65.31 5.39 o -3 4 1 2556.74 2673.68 35.94 o -2 4 1 1.10 12.75 4.27 o -1 4 1 1598.99 1543.85 40.65 o 0 4 1 79.77 91.61 3.05 o 1 4 1 672.42 672.59 15.76 o 2 4 1 97.24 93.97 3.79 o 3 4 1 913.05 946.65 23.44 o 4 4 1 9.71 12.18 4.84 o 5 4 1 72.38 84.52 6.86 o 6 4 1 224.81 213.58 10.88 o 7 4 1 29.27 26.44 7.76 o 8 4 1 32.20 28.14 11.40 o 9 4 1 214.92 209.55 23.35 o 10 4 1 0.14 10.38 23.68 o -10 5 1 290.46 294.99 26.61 o -9 5 1 99.23 116.46 14.02 o -8 5 1 417.45 455.70 16.03 o -7 5 1 0.20 9.50 8.95 o -6 5 1 336.17 356.03 10.68 o -5 5 1 58.81 52.85 5.75 o -4 5 1 1225.44 1228.92 21.57 o -3 5 1 6.42 10.53 5.42 o -2 5 1 1403.98 1440.26 28.70 o -1 5 1 1.97 6.51 5.35 o 0 5 1 792.95 766.40 11.99 o 1 5 1 38.94 34.12 4.86 o 2 5 1 786.52 780.21 20.84 o 3 5 1 133.85 127.26 6.10 o 4 5 1 61.34 61.81 7.09 o 5 5 1 239.02 243.59 7.35 o 6 5 1 442.23 458.02 9.26 o 7 5 1 113.91 116.85 10.04 o 8 5 1 635.05 634.01 25.27 o 9 5 1 66.00 50.13 23.60 o -9 6 1 263.67 273.11 26.36 o -8 6 1 0.55 13.10 10.64 o -7 6 1 882.94 878.20 78.47 o -6 6 1 0.39 5.79 8.91 o -5 6 1 666.51 670.78 23.62 o -4 6 1 85.04 86.97 7.37 o -3 6 1 625.40 635.36 10.87 o -2 6 1 280.60 288.53 17.81 o -1 6 1 350.94 357.46 9.18 o 0 6 1 529.58 562.01 12.39 o 1 6 1 89.21 91.83 8.58 o 2 6 1 598.23 596.71 14.31 o 3 6 1 399.26 391.25 19.80 o 4 6 1 199.07 200.91 8.56 o 5 6 1 803.68 850.77 11.50 o 6 6 1 0.35 16.03 7.66 o 7 6 1 271.80 277.61 16.55 o 8 6 1 0.20 16.90 21.84 o -8 7 1 199.06 216.58 16.10 o -7 7 1 10.84 17.67 11.55 o -6 7 1 455.83 450.12 13.89 o -5 7 1 0.17 10.88 14.47 o -4 7 1 714.60 726.00 13.14 o -3 7 1 491.11 484.30 13.91 o -2 7 1 138.73 125.93 8.59 o -1 7 1 191.39 185.90 9.58 o 0 7 1 156.81 167.17 10.48 o 1 7 1 42.91 38.56 9.13 o 2 7 1 539.85 582.56 27.96 o 3 7 1 72.24 60.91 10.06 o 4 7 1 682.32 674.48 14.45 o 5 7 1 144.17 149.79 9.66 o 6 7 1 94.38 85.41 10.00 o 7 7 1 15.40 16.19 13.02 o -6 8 1 73.63 72.97 20.92 o -5 8 1 217.43 244.64 22.14 o -4 8 1 163.38 181.28 19.54 o -3 8 1 18.50 23.26 10.80 o -2 8 1 0.18 10.27 9.62 o -1 8 1 1386.97 1437.85 19.87 o 0 8 1 67.99 65.57 17.45 o 1 8 1 681.27 652.54 16.96 o 2 8 1 26.34 17.48 10.37 o 3 8 1 18.56 22.90 10.79 o 4 8 1 45.43 46.84 12.37 o 5 8 1 306.03 348.31 24.36 o 6 8 1 6.76 20.00 23.10 o -2 9 1 298.80 295.59 17.89 o -1 9 1 13.11 9.46 15.19 o 0 9 1 219.41 222.98 16.63 o 1 9 1 4.83 6.24 13.93 o 2 9 1 331.07 320.21 19.94 o 3 9 1 196.67 193.82 28.87 o -12 0 2 70.79 67.62 21.42 o -10 0 2 251.29 240.59 12.57 o -8 0 2 47.82 47.54 9.54 o -6 0 2 953.64 944.33 12.16 o -4 0 2 170.34 168.01 7.66 o -2 0 2 2714.42 2636.70 123.90 o 0 0 2 822.62 791.58 8.87 o 2 0 2 2397.50 2566.43 85.82 o 4 0 2 1931.89 2000.19 29.21 o 6 0 2 984.71 1023.91 53.52 o 8 0 2 666.55 662.13 17.99 o -12 1 2 53.49 67.12 19.50 o -11 1 2 469.59 488.56 25.94 o -10 1 2 13.36 12.71 7.83 o -9 1 2 199.43 198.30 9.42 o -8 1 2 15.50 14.91 6.07 o -7 1 2 127.43 116.87 6.21 o -6 1 2 99.28 102.63 5.12 o -5 1 2 1564.65 1540.74 22.44 o -4 1 2 278.23 257.71 5.30 o -3 1 2 185.31 183.56 4.43 o -2 1 2 1456.43 1506.74 13.96 o -1 1 2 86.74 83.79 2.45 o 0 1 2 1.03 6.28 1.85 o 1 1 2 605.80 691.46 10.01 o 2 1 2 192.04 204.37 5.93 o 3 1 2 1864.94 1911.59 22.08 o 4 1 2 530.64 555.00 8.90 o 5 1 2 478.38 479.35 5.63 o 6 1 2 321.77 318.97 6.37 o 7 1 2 365.67 359.72 8.47 o 8 1 2 170.95 152.31 30.92 o 9 1 2 791.16 856.61 25.86 o 10 1 2 8.85 22.93 18.83 o 11 1 2 125.67 118.25 23.18 o -12 2 2 173.21 132.64 27.20 o -11 2 2 88.98 107.03 26.28 o -10 2 2 500.68 523.62 13.87 o -9 2 2 58.89 58.21 9.90 o -8 2 2 1197.02 1222.82 22.71 o -7 2 2 356.08 355.51 17.37 o -6 2 2 168.99 154.16 4.68 o -5 2 2 16.26 22.69 3.54 o -4 2 2 129.46 155.21 3.41 o -3 2 2 0.52 3.69 2.42 o -2 2 2 410.82 426.03 3.21 o -1 2 2 7.93 14.07 1.93 o 0 2 2 779.88 768.02 6.99 o 1 2 2 2668.40 2822.20 50.71 o 2 2 2 1047.44 1024.40 21.78 o 3 2 2 2.85 4.93 2.42 o 4 2 2 1813.17 1867.31 22.21 o 5 2 2 3.16 4.22 4.24 o 6 2 2 451.89 432.32 16.90 o 7 2 2 2.51 15.65 14.81 o 8 2 2 189.78 213.40 16.90 o 9 2 2 102.88 103.17 13.75 o 10 2 2 303.94 290.73 25.94 o 11 2 2 92.29 64.35 25.11 o -11 3 2 266.94 232.90 22.60 o -10 3 2 4.62 14.47 10.24 o -9 3 2 254.28 268.25 11.68 o -8 3 2 226.45 225.57 12.29 o -7 3 2 211.66 242.23 9.83 o -6 3 2 406.21 432.96 19.59 o -5 3 2 795.14 864.13 8.04 o -4 3 2 0.13 5.30 3.55 o -3 3 2 1314.16 1304.79 15.87 o -2 3 2 110.71 130.94 3.60 o -1 3 2 97.84 85.85 3.15 o 0 3 2 2126.11 2264.47 15.11 o 1 3 2 2286.30 2480.03 49.71 o 2 3 2 27.38 37.34 4.36 o 3 3 2 127.83 115.74 4.16 o 4 3 2 112.91 120.19 4.55 o 5 3 2 294.95 288.79 17.63 o 6 3 2 187.54 191.13 10.32 o 7 3 2 1309.69 1307.79 27.11 o 8 3 2 270.81 236.62 14.33 o 9 3 2 7.23 15.80 11.74 o 10 3 2 10.50 11.55 13.28 o -10 4 2 62.93 45.51 12.87 o -9 4 2 0.86 10.64 10.32 o -8 4 2 661.53 705.43 31.76 o -7 4 2 75.44 65.91 8.34 o -6 4 2 374.64 383.13 12.37 o -5 4 2 0.11 7.48 5.08 o -4 4 2 1822.48 1912.31 12.05 o -3 4 2 59.47 50.93 4.99 o -2 4 2 2847.04 2985.43 35.48 o -1 4 2 7.03 10.40 3.06 o 0 4 2 26.67 18.92 2.58 o 1 4 2 182.85 186.49 4.60 o 2 4 2 887.89 870.53 12.81 o 3 4 2 459.07 451.80 10.34 o 4 4 2 518.60 544.25 16.37 o 5 4 2 0.00 6.31 7.16 o 6 4 2 54.28 48.97 11.36 o 7 4 2 31.00 29.75 10.58 o 8 4 2 2.92 1.17 10.79 o 9 4 2 0.91 13.66 12.79 o -10 5 2 4.17 12.40 12.62 o -9 5 2 120.77 128.14 22.55 o -8 5 2 104.92 92.65 11.06 o -7 5 2 278.37 269.39 11.04 o -6 5 2 198.92 203.06 10.82 o -5 5 2 836.45 842.58 11.82 o -4 5 2 134.23 110.58 6.36 o -3 5 2 1231.07 1209.15 25.16 o -2 5 2 2.82 8.11 4.61 o -1 5 2 569.20 588.79 13.11 o 0 5 2 6.51 7.32 4.62 o 1 5 2 2392.23 2415.93 19.45 o 2 5 2 12.84 14.90 4.43 o 3 5 2 12.49 16.48 5.96 o 4 5 2 33.57 31.73 6.50 o 5 5 2 3.54 10.57 8.38 o 6 5 2 1.01 7.24 10.39 o 7 5 2 637.11 622.28 26.99 o 8 5 2 99.44 86.37 13.26 o -9 6 2 0.08 11.56 13.59 o -8 6 2 387.49 411.22 13.79 o -7 6 2 70.23 57.33 12.08 o -6 6 2 78.43 79.05 10.12 o -5 6 2 0.33 6.52 7.05 o -4 6 2 280.47 289.47 9.25 o -3 6 2 153.22 154.10 7.78 o -2 6 2 1324.95 1315.00 38.20 o -1 6 2 0.21 2.13 6.34 o 0 6 2 458.49 465.21 14.10 o 1 6 2 573.83 591.56 8.35 o 2 6 2 237.69 249.63 10.20 o 3 6 2 32.24 29.84 7.13 o 4 6 2 507.03 495.64 12.62 o 5 6 2 2.72 10.95 8.41 o 6 6 2 187.08 173.41 13.48 o 7 6 2 24.15 26.44 12.34 o 8 6 2 76.00 69.46 21.01 o -8 7 2 0.29 1.18 12.54 o -7 7 2 202.53 207.89 13.47 o -6 7 2 99.33 105.23 16.68 o -5 7 2 604.73 641.48 36.82 o -4 7 2 0.65 9.29 11.10 o -3 7 2 86.81 102.07 9.36 o -2 7 2 19.71 15.89 8.31 o -1 7 2 179.45 181.51 9.99 o 0 7 2 24.35 17.25 7.88 o 1 7 2 469.84 453.87 14.42 o 2 7 2 2.71 3.65 6.61 o 3 7 2 693.28 737.27 18.70 o 4 7 2 26.51 29.40 8.72 o 5 7 2 243.80 249.83 14.93 o 6 7 2 6.41 4.53 11.54 o 7 7 2 49.70 47.57 14.21 o -6 8 2 431.05 436.26 17.60 o -5 8 2 16.22 25.70 13.77 o -4 8 2 95.77 114.88 16.66 o -3 8 2 14.23 14.33 12.68 o -2 8 2 214.62 216.99 12.19 o -1 8 2 11.64 15.16 8.58 o 0 8 2 491.57 490.15 13.75 o 1 8 2 0.36 5.87 14.11 o 2 8 2 47.22 46.58 13.19 o 3 8 2 2.32 15.30 11.07 o 4 8 2 335.96 337.47 15.99 o 5 8 2 65.56 64.83 15.93 o -2 9 2 16.76 49.88 25.78 o -1 9 2 295.59 277.80 14.31 o 0 9 2 30.80 23.46 15.15 o 1 9 2 31.48 28.75 15.18 o 2 9 2 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