#------------------------------------------------------------------------------ #$Date: 2010-04-11 15:29:29 +0300 (Sun, 11 Apr 2010) $ #$Revision: 1088 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2225290.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_2225290_Fobs loop_ _publ_author_name 'Kalibabchuk, Valentina A.' 'Dudarenko, Nikolay M.' 'Iskenderov, Turganbay S.' 'Malysheva, Maria L.' 'Gumienna-Kontecka, El\.zbieta' _publ_section_title ; Diaquabis[3-(hydroxyimino)butanoato]nickel(II): a triclinic polymorph ; _journal_coeditor_code HY2284 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m316 _journal_page_last m317 _journal_volume 66 _journal_year 2010 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 90.714 _cell_angle_beta 92.290 _cell_angle_gamma 112.176 _cell_length_a 5.5621 _cell_length_b 7.3401 _cell_length_c 8.2979 _exptl_crystal_F_000 170.00 _reflns_d_resolution_high 0.8107 _[local]_cod_data_source_file hy2284Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 2 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 90.74 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -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 1407.79 1511.64 26.70 o 2 0 0 398.86 448.97 14.45 o 3 0 0 257.61 257.19 4.11 o 4 0 0 84.02 71.54 2.52 o 5 0 0 38.12 39.06 6.44 o 6 0 0 141.02 111.47 12.24 o -6 1 0 99.90 84.95 12.95 o -5 1 0 119.73 131.71 8.71 o -4 1 0 241.86 235.21 4.14 o -3 1 0 200.46 190.68 4.87 o -2 1 0 6.94 7.25 1.30 o -1 1 0 1071.43 1147.13 23.80 o 1 1 0 183.90 199.37 6.67 o 2 1 0 396.15 390.22 9.39 o 3 1 0 53.08 51.09 2.67 o 4 1 0 2.28 3.00 2.79 o 5 1 0 81.58 73.47 16.51 o 6 1 0 33.68 33.52 9.22 o -6 2 0 1.09 0.62 9.24 o -5 2 0 26.48 26.61 4.49 o -4 2 0 248.43 238.79 11.69 o -3 2 0 227.03 234.90 3.09 o -2 2 0 624.07 623.20 51.18 o -1 2 0 966.11 902.66 109.24 o 0 2 0 4.58 3.95 1.07 o 1 2 0 46.30 39.00 2.70 o 2 2 0 314.26 334.22 5.35 o 3 2 0 228.39 228.32 9.97 o 4 2 0 132.90 130.55 6.52 o 5 2 0 57.08 43.75 7.25 o -6 3 0 80.93 75.65 8.12 o -5 3 0 18.48 20.87 5.31 o -4 3 0 13.32 15.60 4.52 o -3 3 0 1194.99 1344.90 10.03 o -2 3 0 3222.22 3516.57 258.34 o -1 3 0 5.51 6.04 1.67 o 0 3 0 432.44 378.62 29.91 o 1 3 0 1110.70 987.22 86.30 o 2 3 0 15.27 14.80 2.76 o 3 3 0 42.05 43.57 2.87 o 4 3 0 160.71 150.88 6.93 o 5 3 0 15.96 13.13 6.87 o -6 4 0 171.63 173.13 13.66 o -5 4 0 138.63 140.49 13.86 o -4 4 0 9.20 6.68 4.29 o -3 4 0 334.50 325.67 19.07 o -2 4 0 459.14 475.49 22.54 o -1 4 0 119.43 129.89 8.60 o 0 4 0 408.85 437.53 20.88 o 1 4 0 72.50 79.83 2.86 o 2 4 0 18.75 22.05 4.04 o 3 4 0 90.22 83.05 11.27 o 4 4 0 15.93 14.43 6.18 o -6 5 0 77.12 82.91 9.70 o -5 5 0 1.65 5.35 4.95 o -4 5 0 42.53 53.30 8.13 o -3 5 0 261.56 205.13 114.81 o -2 5 0 38.15 31.63 11.32 o -1 5 0 240.38 235.41 32.24 o 0 5 0 405.90 428.55 19.43 o 1 5 0 11.51 12.83 2.35 o 2 5 0 4.41 5.80 4.84 o 3 5 0 54.85 57.64 6.90 o -6 6 0 38.87 30.81 9.06 o -5 6 0 116.24 105.59 10.92 o -4 6 0 21.97 21.26 7.73 o -3 6 0 15.67 12.89 3.89 o -2 6 0 493.10 527.75 33.70 o -1 6 0 407.09 411.20 56.80 o 0 6 0 34.63 32.37 10.84 o 1 6 0 58.16 51.01 3.41 o 2 6 0 41.36 42.25 10.39 o 3 6 0 0.43 -1.50 10.56 o -6 7 0 7.28 4.91 9.19 o -5 7 0 123.33 105.33 12.91 o -4 7 0 93.35 101.70 10.70 o -3 7 0 70.37 64.31 3.97 o -2 7 0 147.59 145.69 75.69 o -1 7 0 14.40 15.59 3.69 o 0 7 0 4.14 7.96 3.89 o 1 7 0 43.47 39.67 4.64 o 2 7 0 21.03 24.07 7.63 o -5 8 0 12.18 16.88 11.09 o -4 8 0 8.97 8.80 8.04 o -3 8 0 234.51 241.86 6.45 o -2 8 0 137.19 128.60 32.71 o -1 8 0 15.67 12.44 3.78 o 0 8 0 0.48 2.04 3.76 o -3 9 0 47.05 56.84 6.63 o -2 9 0 36.23 34.66 6.78 o 0 -8 1 18.97 14.21 4.45 o 1 -8 1 14.57 16.40 3.92 o 2 -8 1 29.33 24.11 8.44 o 3 -8 1 122.48 125.17 6.36 o 4 -8 1 62.92 68.29 13.66 o 5 -8 1 2.50 -1.86 10.74 o -2 -7 1 4.89 12.38 10.03 o -1 -7 1 38.27 32.65 4.44 o 0 -7 1 118.53 118.01 13.81 o 1 -7 1 188.67 189.74 25.66 o 2 -7 1 72.65 54.95 30.94 o 3 -7 1 3.60 6.90 7.47 o 4 -7 1 79.81 99.63 12.24 o 5 -7 1 135.51 136.31 13.79 o -3 -6 1 0.15 0.31 7.23 o -2 -6 1 13.92 22.75 6.36 o -1 -6 1 125.71 133.61 3.88 o 0 -6 1 62.10 67.66 10.41 o 1 -6 1 151.52 162.27 11.12 o 2 -6 1 197.10 202.62 7.47 o 3 -6 1 1.48 4.60 5.30 o 4 -6 1 19.56 30.81 8.88 o 5 -6 1 122.31 125.88 11.45 o 6 -6 1 39.06 29.08 10.96 o -3 -5 1 28.09 29.79 6.36 o -2 -5 1 62.43 55.85 3.46 o -1 -5 1 22.34 24.34 1.99 o 0 -5 1 119.97 102.82 5.11 o 1 -5 1 468.93 507.18 11.26 o 2 -5 1 40.08 29.05 9.90 o 3 -5 1 3.53 4.55 4.82 o 4 -5 1 308.18 292.60 9.72 o 5 -5 1 171.96 168.91 7.24 o 6 -5 1 38.03 43.72 7.97 o -4 -4 1 8.28 12.29 5.96 o -3 -4 1 38.77 38.53 3.76 o -2 -4 1 161.40 166.46 9.66 o -1 -4 1 122.00 110.67 5.72 o 0 -4 1 168.66 169.50 3.79 o 1 -4 1 1137.87 1237.08 76.33 o 2 -4 1 1166.77 1209.45 104.07 o 3 -4 1 56.88 52.03 4.26 o 4 -4 1 10.25 9.46 4.62 o 5 -4 1 140.90 167.45 15.27 o 6 -4 1 118.97 113.92 8.10 o -5 -3 1 25.51 17.26 6.90 o -4 -3 1 126.45 117.69 4.85 o -3 -3 1 92.71 103.94 4.56 o -2 -3 1 0.92 4.52 2.43 o -1 -3 1 254.67 236.85 12.80 o 0 -3 1 481.31 523.88 22.12 o 1 -3 1 268.32 248.85 19.80 o 2 -3 1 913.89 958.78 77.90 o 3 -3 1 356.15 352.01 5.60 o 4 -3 1 1.54 2.79 3.56 o 5 -3 1 8.09 11.65 4.36 o 6 -3 1 44.23 44.44 6.96 o -5 -2 1 21.92 24.47 4.93 o -4 -2 1 25.42 34.50 5.01 o -3 -2 1 18.88 20.92 2.45 o -2 -2 1 455.29 446.23 10.41 o -1 -2 1 1161.03 1076.67 6.90 o 0 -2 1 2.73 4.99 1.57 o 1 -2 1 29.13 41.20 4.18 o 2 -2 1 623.30 623.72 19.45 o 3 -2 1 30.80 31.38 6.41 o 4 -2 1 300.80 310.81 9.66 o 5 -2 1 426.40 448.24 21.17 o 6 -2 1 34.01 29.53 9.55 o -6 -1 1 23.14 19.85 7.54 o -5 -1 1 42.38 37.37 3.59 o -4 -1 1 4.77 6.33 2.20 o -3 -1 1 46.08 42.58 2.25 o -2 -1 1 1063.66 1076.57 46.58 o -1 -1 1 8233.29 8512.04 92.86 o 0 -1 1 2121.51 2157.74 123.54 o 1 -1 1 1.20 2.60 1.39 o 2 -1 1 170.38 165.90 11.80 o 3 -1 1 122.90 126.05 8.84 o 4 -1 1 255.09 268.41 23.96 o 5 -1 1 343.59 320.58 10.48 o 6 -1 1 104.93 77.00 12.64 o -6 0 1 81.09 70.03 8.59 o -5 0 1 47.39 52.15 5.83 o -4 0 1 30.95 37.53 4.49 o -3 0 1 222.51 212.44 10.21 o -2 0 1 319.85 305.95 6.48 o -1 0 1 1142.33 1118.72 35.40 o 1 0 1 408.10 444.33 11.20 o 2 0 1 3.08 9.92 1.77 o 3 0 1 56.91 57.25 4.13 o 4 0 1 155.65 153.78 5.14 o 5 0 1 71.34 62.76 8.00 o 6 0 1 19.19 12.60 8.22 o -6 1 1 4.32 4.02 5.31 o -5 1 1 43.54 32.39 4.90 o -4 1 1 332.55 320.04 9.95 o -3 1 1 377.47 372.71 11.50 o -2 1 1 99.04 107.38 4.48 o -1 1 1 325.25 346.35 15.34 o 0 1 1 20.63 23.40 1.56 o 1 1 1 4.30 7.44 1.93 o 2 1 1 1347.13 1385.01 57.51 o 3 1 1 536.14 552.98 34.74 o 4 1 1 36.10 32.73 8.31 o 5 1 1 42.48 42.93 6.72 o -6 2 1 0.64 3.71 7.51 o -5 2 1 0.48 0.70 1.88 o -4 2 1 626.91 680.90 13.98 o -3 2 1 963.02 1025.63 23.55 o -2 2 1 213.27 209.03 5.73 o -1 2 1 1390.42 1200.91 739.39 o 0 2 1 928.27 821.30 8.97 o 1 2 1 30.06 29.75 2.75 o 2 2 1 455.16 423.08 5.80 o 3 2 1 443.44 414.41 12.22 o 4 2 1 84.25 68.71 9.68 o 5 2 1 16.58 16.27 6.21 o -6 3 1 69.03 64.28 6.66 o -5 3 1 86.39 86.74 6.09 o -4 3 1 92.81 93.12 3.56 o -3 3 1 390.80 348.59 22.36 o -2 3 1 881.58 977.31 84.80 o -1 3 1 356.73 328.02 182.54 o 0 3 1 53.33 65.01 5.32 o 1 3 1 215.79 197.08 17.48 o 2 3 1 171.59 161.53 4.37 o 3 3 1 39.27 39.55 5.31 o 4 3 1 23.42 28.90 6.91 o 5 3 1 14.42 15.17 6.19 o -6 4 1 28.36 37.34 6.62 o -5 4 1 30.46 32.43 5.43 o -4 4 1 113.65 117.81 5.36 o -3 4 1 193.35 177.79 14.32 o -2 4 1 91.44 85.54 25.70 o -1 4 1 409.72 426.35 28.77 o 0 4 1 317.15 289.90 16.71 o 1 4 1 0.64 2.76 1.87 o 2 4 1 33.54 30.11 6.90 o 3 4 1 168.85 158.29 12.80 o 4 4 1 53.76 55.08 10.03 o -6 5 1 64.46 81.65 7.75 o -5 5 1 0.67 5.70 8.27 o -4 5 1 57.25 54.32 7.87 o -3 5 1 670.08 692.44 34.21 o -2 5 1 242.59 252.87 137.64 o -1 5 1 169.50 190.97 8.77 o 0 5 1 376.06 344.50 55.20 o 1 5 1 56.27 49.03 2.79 o 2 5 1 10.79 9.97 4.59 o 3 5 1 48.72 50.41 5.91 o -6 6 1 30.37 18.08 9.59 o -5 6 1 102.68 78.63 11.27 o -4 6 1 248.64 259.36 11.71 o -3 6 1 119.84 124.19 5.73 o -2 6 1 26.88 30.96 3.58 o -1 6 1 97.41 106.71 10.08 o 0 6 1 62.04 64.11 14.27 o 1 6 1 44.80 29.48 5.15 o 2 6 1 65.21 60.06 8.86 o -6 7 1 4.74 8.97 9.41 o -5 7 1 34.45 26.48 11.98 o -4 7 1 221.45 235.23 13.39 o -3 7 1 199.57 175.25 8.40 o -2 7 1 0.82 1.81 2.87 o -1 7 1 15.99 10.23 3.12 o 0 7 1 25.78 21.48 2.94 o 1 7 1 81.63 68.10 22.06 o -5 8 1 38.89 36.64 11.76 o -4 8 1 23.24 22.53 3.92 o -3 8 1 127.45 135.07 9.86 o -2 8 1 102.69 112.05 6.30 o -1 8 1 5.00 8.86 3.64 o 0 8 1 9.46 13.13 3.67 o 0 -8 2 117.37 114.02 33.79 o 1 -8 2 13.92 11.93 4.30 o 2 -8 2 1.06 2.93 4.27 o 3 -8 2 107.55 114.96 8.00 o 4 -8 2 89.07 97.33 12.99 o -1 -7 2 74.42 82.34 5.97 o 0 -7 2 69.60 74.90 8.02 o 1 -7 2 31.89 35.03 4.60 o 2 -7 2 42.44 41.05 26.39 o 3 -7 2 23.82 30.06 9.28 o 4 -7 2 31.35 33.15 10.39 o 5 -7 2 87.87 85.04 13.22 o -2 -6 2 21.67 21.10 4.31 o -1 -6 2 66.01 75.06 3.25 o 0 -6 2 46.12 43.62 5.78 o 1 -6 2 46.09 43.41 3.21 o 2 -6 2 35.21 33.66 9.04 o 3 -6 2 77.64 94.10 8.84 o 4 -6 2 190.38 185.42 9.90 o 5 -6 2 83.30 77.53 8.93 o 6 -6 2 39.29 42.48 10.12 o -3 -5 2 35.32 29.73 4.18 o -2 -5 2 104.26 104.83 5.14 o -1 -5 2 11.01 10.73 2.06 o 0 -5 2 273.37 279.62 17.28 o 1 -5 2 1021.04 974.44 21.13 o 2 -5 2 3.82 3.05 2.29 o 3 -5 2 5.32 5.16 3.38 o 4 -5 2 455.36 448.29 7.44 o 5 -5 2 131.07 129.24 7.95 o 6 -5 2 43.18 48.43 7.75 o -4 -4 2 12.51 7.96 3.38 o -3 -4 2 30.60 32.08 3.86 o -2 -4 2 38.03 49.77 4.69 o -1 -4 2 69.90 74.20 2.09 o 0 -4 2 618.40 597.62 31.45 o 1 -4 2 545.52 507.12 8.55 o 2 -4 2 90.18 95.78 7.89 o 3 -4 2 168.97 163.07 8.14 o 4 -4 2 23.94 29.83 4.78 o 5 -4 2 3.62 7.84 5.19 o 6 -4 2 117.46 125.23 7.81 o -5 -3 2 1.33 2.91 3.91 o -4 -3 2 36.47 41.28 4.45 o -3 -3 2 144.72 146.01 9.94 o -2 -3 2 75.97 80.57 3.30 o -1 -3 2 109.80 113.33 6.53 o 0 -3 2 313.68 337.69 20.09 o 1 -3 2 11.26 10.50 2.47 o 2 -3 2 44.82 28.35 6.98 o 3 -3 2 541.51 557.19 14.01 o 4 -3 2 479.40 484.45 20.69 o 5 -3 2 83.50 70.71 5.76 o 6 -3 2 16.27 16.43 5.20 o -5 -2 2 2.08 4.83 3.92 o -4 -2 2 1.39 3.80 2.69 o -3 -2 2 61.61 54.70 4.15 o -2 -2 2 1806.39 1833.96 41.82 o -1 -2 2 1973.21 2002.22 60.27 o 0 -2 2 202.80 175.71 8.91 o 1 -2 2 112.01 112.73 4.45 o 2 -2 2 715.24 794.86 25.08 o 3 -2 2 160.40 163.75 5.68 o 4 -2 2 736.69 774.39 62.19 o 5 -2 2 532.22 527.48 31.20 o 6 -2 2 4.87 -1.46 7.78 o -5 -1 2 33.22 32.05 4.44 o -4 -1 2 20.97 21.33 2.80 o -3 -1 2 77.25 77.58 2.23 o -2 -1 2 1238.11 1384.84 6.57 o -1 -1 2 913.05 982.35 30.48 o 0 -1 2 207.71 208.15 13.48 o 1 -1 2 850.17 800.24 49.46 o 2 -1 2 5.85 7.60 1.97 o 3 -1 2 39.02 39.06 4.01 o 4 -1 2 489.95 525.97 35.25 o 5 -1 2 66.47 53.22 8.49 o 6 -1 2 1.92 -3.98 9.81 o -6 0 2 33.32 33.63 4.75 o -5 0 2 85.68 87.82 12.43 o -4 0 2 61.39 59.89 2.37 o -3 0 2 457.66 479.09 10.46 o -2 0 2 414.05 389.90 11.57 o -1 0 2 906.85 896.22 69.60 o 0 0 2 106.23 110.00 3.40 o 1 0 2 2504.32 2606.47 36.87 o 2 0 2 363.62 368.77 5.44 o 3 0 2 113.96 115.65 5.37 o 4 0 2 193.71 186.87 8.22 o 5 0 2 16.38 13.57 6.94 o 6 0 2 9.12 1.33 10.52 o -6 1 2 0.66 1.45 3.19 o -5 1 2 60.18 67.51 4.26 o -4 1 2 523.53 545.20 17.91 o -3 1 2 375.83 388.86 5.20 o -2 1 2 47.50 56.04 3.76 o -1 1 2 1054.59 950.36 42.28 o 0 1 2 413.50 394.85 34.50 o 1 1 2 151.92 150.83 3.01 o 2 1 2 1665.70 1732.37 34.65 o 3 1 2 638.12 589.35 11.14 o 4 1 2 8.06 10.25 5.57 o 5 1 2 21.26 23.03 9.64 o -6 2 2 15.89 10.42 5.67 o -5 2 2 38.28 37.70 4.42 o -4 2 2 366.37 372.34 7.63 o -3 2 2 311.82 304.47 9.47 o -2 2 2 464.35 435.16 12.55 o -1 2 2 1112.01 1059.04 43.78 o 0 2 2 1.00 3.94 1.66 o 1 2 2 254.52 258.81 10.07 o 2 2 2 577.79 565.84 25.11 o 3 2 2 33.47 33.64 3.73 o 4 2 2 13.33 21.35 9.46 o 5 2 2 40.56 37.97 10.08 o -6 3 2 13.01 19.02 6.65 o -5 3 2 195.03 199.75 7.32 o -4 3 2 78.91 72.39 4.85 o -3 3 2 2.68 1.50 2.85 o -2 3 2 1253.30 941.99 473.42 o -1 3 2 452.69 477.04 23.56 o 0 3 2 287.71 352.94 6.05 o 1 3 2 217.75 199.76 8.67 o 2 3 2 522.41 563.03 12.33 o 3 3 2 42.59 38.08 5.76 o 4 3 2 47.86 44.24 6.39 o -6 4 2 8.11 11.71 6.42 o -5 4 2 40.71 41.75 6.56 o -4 4 2 148.99 159.79 5.25 o -3 4 2 354.65 368.73 17.88 o -2 4 2 413.23 412.47 30.65 o -1 4 2 228.89 206.39 39.62 o 0 4 2 284.64 248.80 28.20 o 1 4 2 105.69 92.24 9.69 o 2 4 2 43.81 41.03 3.80 o 3 4 2 169.10 166.25 16.90 o 4 4 2 96.62 93.26 12.93 o -6 5 2 91.27 101.48 14.50 o -5 5 2 105.44 94.76 10.52 o -4 5 2 145.07 138.80 16.93 o -3 5 2 181.88 159.65 29.66 o -2 5 2 45.92 45.33 7.34 o -1 5 2 152.22 146.67 16.60 o 0 5 2 273.48 296.50 18.56 o 1 5 2 103.71 100.49 5.34 o 2 5 2 36.90 33.72 6.92 o 3 5 2 14.16 11.63 6.73 o -6 6 2 12.07 9.86 8.84 o -5 6 2 149.44 133.97 13.48 o -4 6 2 450.15 442.21 46.01 o -3 6 2 5.43 1.64 4.14 o -2 6 2 113.18 103.74 24.13 o -1 6 2 157.27 167.32 15.18 o 0 6 2 140.97 117.87 5.96 o 1 6 2 53.28 51.28 7.60 o 2 6 2 109.22 90.91 8.44 o -5 7 2 55.24 64.40 13.08 o -4 7 2 155.30 143.34 12.20 o -3 7 2 52.35 40.58 9.35 o -2 7 2 35.52 21.78 14.06 o -1 7 2 35.46 20.42 6.67 o 0 7 2 28.05 26.16 5.61 o 1 7 2 82.82 78.82 8.52 o -5 8 2 33.58 42.12 13.70 o -4 8 2 10.57 11.49 10.74 o -3 8 2 27.95 39.82 11.01 o -2 8 2 128.20 121.15 8.42 o -1 8 2 67.83 55.92 7.83 o 0 8 2 12.09 9.52 7.61 o 0 -8 3 36.63 42.43 5.83 o 1 -8 3 24.04 16.46 12.91 o 2 -8 3 0.54 3.23 4.15 o 3 -8 3 39.30 33.99 5.70 o 4 -8 3 91.05 113.19 13.08 o -1 -7 3 21.67 23.25 4.47 o 0 -7 3 31.88 35.58 5.08 o 1 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