#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/89/2228958.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_2228958_Fobs loop_ _publ_author_name 'Rusanova, Julia A.' 'Buvaylo, Elena A.' 'Rusanov, Eduard B.' _publ_section_title ; Bis[2-(hydroxyiminomethyl)phenolato]nickel(II): a second monoclinic polymorph ; _journal_coeditor_code BR2156 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m222 _journal_page_last m223 _journal_volume 67 _journal_year 2011 _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 90.653 _cell_angle_gamma 90.000 _cell_length_a 4.9912 _cell_length_b 7.4717 _cell_length_c 17.4152 _exptl_crystal_F_000 340.00 _reflns_d_resolution_high 0.7982 _[local]_cod_data_source_file br2156Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' j1 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 185.42 _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 1076.59 1052.86 13.49 o 2 0 0 823.69 800.91 15.59 o 3 0 0 400.05 401.04 9.61 o 4 0 0 546.62 541.28 13.12 o 5 0 0 271.96 318.62 14.99 o 6 0 0 75.36 83.51 9.77 o 1 1 0 1858.35 1886.07 15.30 o 2 1 0 308.79 311.92 4.18 o 3 1 0 137.89 129.61 3.51 o 4 1 0 3.33 2.30 2.75 o 5 1 0 24.33 29.69 6.00 o 6 1 0 0.12 5.56 3.47 o 0 2 0 4.95 5.20 0.68 o 1 2 0 426.38 418.66 4.91 o 2 2 0 2451.39 2641.60 28.03 o 3 2 0 1082.65 1044.94 14.80 o 4 2 0 400.73 387.87 10.63 o 5 2 0 9.27 13.93 4.11 o 6 2 0 124.44 116.74 7.53 o 1 3 0 1.19 4.22 1.66 o 2 3 0 19.66 50.97 8.21 o 3 3 0 2.43 11.94 3.63 o 4 3 0 20.90 24.35 3.66 o 5 3 0 0.21 0.05 3.08 o 0 4 0 108.35 106.96 3.98 o 1 4 0 193.33 170.78 4.71 o 2 4 0 866.12 887.01 15.68 o 3 4 0 383.24 348.27 8.28 o 4 4 0 293.48 283.65 9.44 o 5 4 0 42.98 48.47 4.59 o 1 5 0 59.06 56.06 2.57 o 2 5 0 77.27 81.67 5.26 o 3 5 0 29.02 25.12 2.82 o 4 5 0 5.69 5.18 3.04 o 5 5 0 11.42 13.51 3.81 o 0 6 0 4713.01 4746.42 85.29 o 1 6 0 345.62 335.31 12.37 o 2 6 0 235.22 219.06 10.40 o 3 6 0 135.28 131.27 5.01 o 4 6 0 143.51 141.46 5.77 o 1 7 0 27.75 31.93 4.28 o 2 7 0 7.97 8.34 3.29 o 3 7 0 4.06 1.46 2.93 o 4 7 0 2.57 4.20 3.27 o 0 8 0 33.65 35.65 7.76 o 1 8 0 109.74 112.00 9.78 o 2 8 0 235.47 243.18 9.87 o 3 8 0 140.40 128.06 7.50 o 1 9 0 1.42 5.59 5.02 o -6 1 1 65.62 79.16 4.82 o -5 1 1 249.52 246.65 6.22 o -4 1 1 133.72 134.87 7.03 o -3 1 1 750.84 750.88 15.94 o -2 1 1 390.71 406.84 11.68 o -1 1 1 470.64 506.98 5.42 o 0 1 1 8072.78 8169.50 139.20 o 1 1 1 609.80 635.16 5.45 o 2 1 1 803.56 810.39 10.16 o 3 1 1 310.82 289.94 5.48 o 4 1 1 677.22 655.27 10.72 o 5 1 1 54.85 54.07 5.00 o 6 1 1 122.18 119.15 7.88 o -6 2 1 2.97 4.67 3.66 o -5 2 1 74.84 76.90 4.73 o -4 2 1 27.76 26.10 3.71 o -3 2 1 16.74 21.41 2.73 o -2 2 1 213.26 246.51 5.89 o -1 2 1 0.92 -0.15 0.75 o 0 2 1 0.12 -0.40 0.40 o 1 2 1 862.07 935.47 15.50 o 2 2 1 1.02 0.47 0.93 o 3 2 1 0.63 3.87 1.36 o 4 2 1 10.83 17.38 2.24 o 5 2 1 209.24 193.05 8.18 o 6 2 1 2.91 9.01 3.68 o -5 3 1 70.06 68.46 4.72 o -4 3 1 440.29 432.40 7.89 o -3 3 1 1104.58 1075.04 14.65 o -2 3 1 6078.74 6274.84 92.78 o -1 3 1 217.36 203.73 4.69 o 0 3 1 960.51 975.99 13.21 o 1 3 1 4126.47 4172.69 46.56 o 2 3 1 1892.64 1941.02 20.81 o 3 3 1 839.33 851.76 12.57 o 4 3 1 650.23 666.06 12.35 o 5 3 1 44.72 49.21 5.20 o -5 4 1 45.00 52.01 4.72 o -4 4 1 8.58 14.39 3.09 o -3 4 1 0.22 -0.22 1.75 o -2 4 1 129.10 155.64 4.26 o -1 4 1 4.82 3.80 0.79 o 0 4 1 21.45 22.34 1.65 o 1 4 1 355.76 372.72 7.27 o 2 4 1 11.86 19.25 1.03 o 3 4 1 3.39 5.27 1.29 o 4 4 1 10.96 22.17 3.84 o 5 4 1 140.63 128.06 12.29 o -5 5 1 115.01 110.19 6.25 o -4 5 1 43.37 53.35 4.38 o -3 5 1 190.82 190.25 5.52 o -2 5 1 309.24 297.54 6.56 o -1 5 1 895.06 866.99 11.11 o 0 5 1 1843.59 1830.87 24.42 o 1 5 1 394.45 364.63 6.60 o 2 5 1 295.22 300.26 5.64 o 3 5 1 107.99 117.14 5.02 o 4 5 1 299.82 308.62 10.55 o 5 5 1 14.79 17.31 4.02 o -4 6 1 10.49 17.41 3.41 o -3 6 1 22.64 24.41 3.23 o -2 6 1 18.76 20.62 3.91 o -1 6 1 15.67 12.91 2.87 o 0 6 1 2.68 27.33 5.64 o 1 6 1 2.07 -0.20 3.31 o 2 6 1 20.61 20.52 3.40 o 3 6 1 0.01 0.36 2.43 o 4 6 1 9.78 11.24 3.17 o -4 7 1 44.07 37.94 4.33 o -3 7 1 117.94 125.25 5.58 o -2 7 1 66.25 65.38 4.37 o -1 7 1 40.11 49.29 3.99 o 0 7 1 512.31 503.51 9.07 o 1 7 1 79.61 88.90 4.71 o 2 7 1 199.42 197.01 6.89 o 3 7 1 72.60 76.12 4.71 o 4 7 1 72.22 79.33 5.19 o -3 8 1 1.42 0.82 3.35 o -2 8 1 6.49 11.88 3.34 o -1 8 1 0.06 1.64 3.10 o 0 8 1 10.38 6.82 4.13 o 1 8 1 1.77 8.35 3.32 o 2 8 1 0.11 5.49 3.56 o 3 8 1 0.25 1.51 3.32 o -1 9 1 32.63 40.43 6.32 o 0 9 1 37.59 51.96 10.68 o 1 9 1 159.17 189.56 9.88 o -6 0 2 9.70 12.60 4.69 o -5 0 2 238.52 238.62 8.76 o -4 0 2 463.01 452.36 11.48 o -3 0 2 1594.22 1563.13 29.61 o -2 0 2 2538.56 2492.14 44.72 o -1 0 2 5337.74 5437.60 77.35 o 0 0 2 8213.93 7826.32 182.02 o 1 0 2 3158.01 3201.44 39.73 o 2 0 2 2604.15 2614.43 38.04 o 3 0 2 107.11 87.93 4.29 o 4 0 2 432.89 440.23 16.58 o 5 0 2 214.64 212.75 8.49 o 6 0 2 28.12 22.62 6.90 o -6 1 2 53.50 48.43 4.25 o -5 1 2 9.40 15.84 2.74 o -4 1 2 175.62 159.07 5.05 o -3 1 2 5.63 5.61 1.92 o -2 1 2 23.17 23.09 1.47 o -1 1 2 3514.23 3732.98 33.47 o 0 1 2 473.56 519.81 5.26 o 1 1 2 66.54 66.23 1.13 o 2 1 2 124.85 129.61 2.54 o 3 1 2 833.44 844.91 25.26 o 4 1 2 1.32 5.12 1.94 o 5 1 2 87.56 79.40 3.89 o 6 1 2 11.57 11.22 3.68 o -6 2 2 36.79 40.74 5.08 o -5 2 2 317.20 337.30 9.12 o -4 2 2 119.68 119.73 4.02 o -3 2 2 525.23 522.83 8.37 o -2 2 2 1701.79 1690.22 18.13 o -1 2 2 947.89 953.78 13.14 o 0 2 2 118.71 124.34 1.92 o 1 2 2 3336.99 3532.05 33.26 o 2 2 2 1401.31 1437.82 15.59 o 3 2 2 518.37 527.69 8.49 o 4 2 2 690.40 698.11 11.29 o 5 2 2 51.96 55.92 3.63 o 6 2 2 66.37 67.00 6.44 o -5 3 2 0.13 1.98 3.24 o -4 3 2 0.95 7.43 2.71 o -3 3 2 1.35 3.58 2.10 o -2 3 2 23.11 37.89 2.22 o -1 3 2 0.01 -0.94 1.08 o 0 3 2 8.03 9.57 0.93 o 1 3 2 36.35 57.84 5.45 o 2 3 2 0.14 2.38 0.84 o 3 3 2 3.51 4.86 1.49 o 4 3 2 0.43 3.22 1.88 o 5 3 2 8.49 10.90 3.96 o -5 4 2 181.73 171.29 7.65 o -4 4 2 68.12 63.14 4.29 o -3 4 2 206.88 178.81 5.06 o -2 4 2 759.17 763.77 12.04 o -1 4 2 333.63 315.70 4.60 o 0 4 2 176.79 170.12 4.46 o 1 4 2 1709.10 1770.48 23.45 o 2 4 2 535.69 512.64 6.63 o 3 4 2 333.46 306.44 7.28 o 4 4 2 417.33 407.78 11.59 o 5 4 2 67.37 66.49 5.73 o -5 5 2 2.75 13.13 3.92 o -4 5 2 37.16 34.59 4.03 o -3 5 2 0.65 3.16 2.23 o -2 5 2 1.20 1.79 1.95 o -1 5 2 248.28 234.33 6.25 o 0 5 2 24.47 30.45 2.09 o 1 5 2 26.91 28.44 2.49 o 2 5 2 37.72 40.39 2.17 o 3 5 2 149.65 130.52 5.25 o 4 5 2 4.45 9.90 3.86 o 5 5 2 40.33 35.24 6.57 o -4 6 2 106.41 117.36 6.47 o -3 6 2 314.27 314.99 7.83 o -2 6 2 380.54 369.49 8.03 o -1 6 2 949.23 941.59 14.07 o 0 6 2 1182.95 1176.64 16.95 o 1 6 2 381.30 365.64 7.07 o 2 6 2 307.36 292.51 9.90 o 3 6 2 56.62 73.52 5.88 o 4 6 2 132.60 125.63 9.52 o -4 7 2 17.84 13.94 3.79 o -3 7 2 6.92 9.03 3.20 o -2 7 2 2.22 -0.12 2.56 o -1 7 2 179.41 160.98 6.12 o 0 7 2 43.20 43.22 3.93 o 1 7 2 10.46 12.07 2.88 o 2 7 2 6.58 9.27 3.22 o 3 7 2 57.04 54.04 4.14 o 4 7 2 1.49 4.89 3.90 o -3 8 2 118.53 111.21 5.92 o -2 8 2 122.44 140.62 5.94 o -1 8 2 154.22 152.67 6.43 o 0 8 2 55.08 51.66 10.48 o 1 8 2 190.43 212.09 7.42 o 2 8 2 197.03 199.90 7.58 o 3 8 2 61.35 68.66 4.99 o -1 9 2 0.16 -3.23 4.56 o 0 9 2 7.53 7.38 4.92 o 1 9 2 1.23 6.86 8.66 o -6 1 3 2.37 5.95 3.24 o -5 1 3 250.49 247.41 7.21 o -4 1 3 177.01 180.39 4.78 o -3 1 3 616.07 599.92 9.36 o -2 1 3 190.21 162.20 2.73 o -1 1 3 9943.88 10050.15 120.26 o 0 1 3 428.00 463.92 4.84 o 1 1 3 556.85 611.14 6.22 o 2 1 3 1546.90 1551.80 15.32 o 3 1 3 392.07 378.55 5.90 o 4 1 3 813.06 806.17 12.54 o 5 1 3 285.44 296.57 6.98 o 6 1 3 31.54 21.29 6.73 o -6 2 3 36.49 30.41 4.66 o -5 2 3 16.07 17.28 3.56 o -4 2 3 23.71 25.24 2.47 o -3 2 3 154.29 162.97 4.26 o -2 2 3 75.96 71.66 2.79 o -1 2 3 13.49 17.57 0.75 o 0 2 3 9.88 11.79 0.75 o 1 2 3 552.98 579.96 6.19 o 2 2 3 202.09 210.45 3.60 o 3 2 3 16.68 14.16 1.45 o 4 2 3 97.95 97.13 3.76 o 5 2 3 1.20 1.05 2.29 o 6 2 3 9.70 -1.46 3.48 o -5 3 3 207.14 217.22 9.09 o -4 3 3 383.96 374.44 9.09 o -3 3 3 749.02 741.76 9.02 o -2 3 3 2142.77 2104.11 28.38 o -1 3 3 364.22 358.42 6.66 o 0 3 3 93.09 79.76 2.00 o 1 3 3 7729.50 8475.76 104.54 o 2 3 3 1632.36 1574.63 19.02 o 3 3 3 877.79 890.58 13.14 o 4 3 3 14.47 11.74 2.47 o 5 3 3 94.41 110.56 7.78 o -5 4 3 4.44 7.40 3.74 o -4 4 3 15.68 16.80 3.30 o -3 4 3 77.27 81.88 4.27 o -2 4 3 0.85 -0.12 1.57 o -1 4 3 1.68 0.95 0.69 o 0 4 3 15.07 14.95 1.51 o 1 4 3 77.55 74.77 3.60 o 2 4 3 53.99 72.98 3.19 o 3 4 3 19.61 25.73 1.94 o 4 4 3 44.76 54.91 4.04 o 5 4 3 5.76 9.81 4.02 o -5 5 3 148.26 138.40 6.88 o -4 5 3 69.96 72.83 4.91 o -3 5 3 298.47 294.08 7.09 o -2 5 3 167.67 163.47 4.87 o -1 5 3 2133.96 2102.15 25.45 o 0 5 3 876.73 846.70 14.72 o 1 5 3 256.62 254.60 5.40 o 2 5 3 237.23 226.48 4.63 o 3 5 3 92.59 95.79 4.09 o 4 5 3 354.18 323.95 26.12 o 5 5 3 117.96 146.08 12.57 o -4 6 3 0.60 1.11 2.87 o -3 6 3 5.65 11.18 2.87 o -2 6 3 0.09 -2.08 2.15 o -1 6 3 1.44 16.15 3.02 o 0 6 3 11.49 5.97 2.39 o 1 6 3 22.45 25.08 2.86 o 2 6 3 13.93 16.49 3.85 o 3 6 3 4.58 4.05 2.97 o 4 6 3 2.41 7.31 4.47 o -4 7 3 43.99 40.41 4.59 o -3 7 3 107.72 101.56 5.28 o -2 7 3 58.51 56.86 4.47 o -1 7 3 468.68 466.68 10.79 o 0 7 3 51.36 51.06 3.13 o 1 7 3 173.04 169.07 6.02 o 2 7 3 272.39 262.96 15.20 o 3 7 3 115.32 111.43 5.38 o 4 7 3 112.30 119.54 13.80 o -3 8 3 10.54 13.52 3.83 o -2 8 3 25.08 20.76 3.66 o -1 8 3 9.91 7.57 3.97 o 0 8 3 2.82 1.20 2.99 o 1 8 3 28.81 31.07 3.85 o 2 8 3 17.84 22.74 4.29 o 3 8 3 0.64 1.51 3.21 o -1 9 3 26.84 29.88 4.55 o 0 9 3 27.83 35.09 6.01 o 1 9 3 265.54 290.50 11.83 o -6 0 4 72.82 78.79 6.80 o -5 0 4 150.08 141.67 7.21 o -4 0 4 361.35 364.34 8.53 o -3 0 4 569.23 526.43 12.00 o -2 0 4 1179.67 1095.85 20.98 o -1 0 4 34381.88 32052.62 503.19 o 0 0 4 6.72 6.68 0.48 o 1 0 4 109.72 104.55 2.07 o 2 0 4 40.69 63.58 2.09 o 3 0 4 909.98 941.78 18.92 o 4 0 4 496.83 520.28 10.24 o 5 0 4 205.19 207.69 8.32 o 6 0 4 27.92 30.87 7.73 o -6 1 4 23.76 27.26 3.91 o -5 1 4 0.35 0.67 2.47 o -4 1 4 5.46 3.46 2.04 o -3 1 4 114.50 115.07 3.43 o -2 1 4 112.86 121.00 2.94 o -1 1 4 6214.30 6284.36 57.56 o 0 1 4 1172.32 1163.51 11.33 o 1 1 4 285.00 282.02 3.45 o 2 1 4 55.96 57.65 1.40 o 3 1 4 13.47 16.80 1.46 o 4 1 4 9.60 15.92 2.14 o 5 1 4 10.09 15.06 3.55 o 6 1 4 19.33 24.53 5.22 o -6 2 4 15.66 18.27 4.46 o -5 2 4 144.08 160.66 7.79 o -4 2 4 378.42 357.41 7.13 o -3 2 4 1223.10 1230.29 17.20 o -2 2 4 158.31 142.26 2.98 o -1 2 4 414.63 422.97 5.20 o 0 2 4 1883.84 1855.62 24.53 o 1 2 4 3123.58 3264.12 40.86 o 2 2 4 2341.64 2384.35 30.47 o 3 2 4 966.50 965.87 12.50 o 4 2 4 14.46 21.65 2.33 o 5 2 4 269.31 277.55 6.76 o -5 3 4 5.85 11.56 3.75 o -4 3 4 0.78 7.40 2.77 o -3 3 4 0.00 0.86 2.24 o -2 3 4 1.16 2.28 1.46 o -1 3 4 0.32 -0.62 0.62 o 0 3 4 22.21 26.78 1.52 o 1 3 4 31.45 42.44 3.54 o 2 3 4 8.17 11.76 1.34 o 3 3 4 12.79 16.17 1.90 o 4 3 4 11.21 7.59 2.06 o 5 3 4 0.53 1.64 2.83 o -5 4 4 66.54 80.83 9.10 o -4 4 4 142.91 137.47 5.87 o -3 4 4 448.53 449.13 8.77 o -2 4 4 157.88 137.99 4.14 o -1 4 4 429.00 413.29 6.73 o 0 4 4 711.66 675.10 10.15 o 1 4 4 1516.80 1571.03 21.14 o 2 4 4 1041.15 994.84 13.16 o 3 4 4 981.73 938.69 12.71 o 4 4 4 51.43 51.31 4.53 o 5 4 4 162.05 159.24 8.75 o -5 5 4 0.00 -2.69 3.87 o -4 5 4 0.58 -0.23 3.00 o -3 5 4 17.37 17.62 2.74 o -2 5 4 0.47 -1.93 1.93 o -1 5 4 700.24 703.24 12.91 o 0 5 4 121.20 115.12 3.56 o 1 5 4 77.18 81.48 4.49 o 2 5 4 49.42 50.31 2.72 o 3 5 4 7.97 10.64 2.38 o 4 5 4 17.70 19.59 3.63 o 5 5 4 3.08 11.71 7.13 o -4 6 4 92.14 88.73 5.84 o -3 6 4 161.40 154.89 5.59 o -2 6 4 201.76 197.88 5.82 o -1 6 4 2442.34 2414.04 37.76 o 0 6 4 115.51 110.25 4.83 o 1 6 4 124.39 122.52 4.87 o 2 6 4 34.09 44.73 8.69 o 3 6 4 165.26 173.55 6.49 o 4 6 4 127.76 124.97 9.67 o -4 7 4 2.21 1.16 4.00 o -3 7 4 12.51 15.08 3.59 o -2 7 4 5.95 9.30 3.00 o -1 7 4 144.79 167.76 6.61 o 0 7 4 19.58 18.55 2.49 o 1 7 4 0.35 4.06 2.24 o 2 7 4 0.56 -2.70 3.34 o 3 7 4 7.74 5.40 5.48 o -3 8 4 143.69 158.86 10.58 o -2 8 4 57.39 60.17 4.67 o -1 8 4 61.20 68.83 5.01 o 0 8 4 153.11 157.14 8.34 o 1 8 4 267.22 287.03 8.48 o 2 8 4 191.44 205.26 14.57 o 3 8 4 50.09 57.86 5.32 o -1 9 4 1.43 -3.64 3.64 o 0 9 4 5.34 -0.93 4.74 o 1 9 4 2.33 14.62 5.34 o -6 1 5 70.50 67.47 5.57 o -5 1 5 74.34 71.39 4.05 o -4 1 5 314.84 312.87 6.65 o -3 1 5 619.18 610.58 11.59 o -2 1 5 614.12 600.78 9.39 o -1 1 5 2947.22 3084.39 31.26 o 0 1 5 3040.94 3085.21 33.08 o 1 1 5 2129.88 2198.47 22.78 o 2 1 5 538.73 508.05 5.56 o 3 1 5 1332.66 1358.01 16.73 o 4 1 5 430.65 423.68 7.85 o 5 1 5 250.11 253.29 6.45 o 6 1 5 65.14 69.04 6.79 o -5 2 5 40.28 32.20 4.13 o -4 2 5 0.33 -1.58 1.93 o -3 2 5 435.24 436.95 7.57 o -2 2 5 45.98 48.66 2.82 o -1 2 5 16.44 15.46 0.95 o 0 2 5 1690.43 1782.69 20.45 o 1 2 5 191.37 185.18 6.18 o 2 2 5 0.41 1.01 0.95 o 3 2 5 23.88 24.30 2.18 o 4 2 5 244.85 245.46 5.69 o 5 2 5 0.11 6.19 2.99 o -5 3 5 66.62 81.59 5.37 o -4 3 5 267.62 260.15 7.67 o -3 3 5 1161.41 1151.24 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