#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2012337.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_2012337_Fobs loop_ _publ_author_name 'Yoshida, Takafumi' 'Suzuki, Takayoshi' 'Kaizaki, Sumio' _publ_section_title ; A nitronyl nitroxide complex of nickel(II) with nitrate as a ligand ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1274 _journal_page_last 1276 _journal_volume 57 _journal_year 2001 _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 102.305 _cell_angle_gamma 90.000 _cell_length_a 8.6307 _cell_length_b 26.6898 _cell_length_c 13.1192 _exptl_crystal_F_000 1444.00 _reflns_d_resolution_high 0.7108 _[local]_cod_data_source_file oa1122Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title '[Ni(NO3)(tmen)(NIT2-py)]PF6' _shelx_refln_list_code 4 _shelx_f_calc_maximum 251.35 _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 3863.60 4139.31 61.33 o 3 0 0 594.15 581.95 43.16 o 4 0 0 9532.05 8922.18 122.66 o 5 0 0 678.53 763.39 57.73 o 6 0 0 1572.57 1721.00 81.97 o 7 0 0 3028.09 2728.51 109.60 o 8 0 0 45.43 47.50 61.47 o 9 0 0 130.01 72.30 76.71 o 10 0 0 65.73 92.66 35.71 o 11 0 0 197.58 200.04 38.04 o 1 1 0 2.80 15.10 13.06 o 2 1 0 6591.61 6826.04 76.64 o 3 1 0 3703.10 3495.61 71.46 o 4 1 0 172.85 198.98 19.48 o 5 1 0 5316.49 5229.71 112.60 o 6 1 0 175.00 147.22 24.21 o 7 1 0 793.07 808.67 79.50 o 8 1 0 230.02 254.84 30.88 o 9 1 0 469.61 435.58 40.51 o 10 1 0 99.41 84.12 57.45 o 11 1 0 11.79 45.70 83.63 o 1 2 0 21858.83 21507.79 97.29 o 2 2 0 760.07 761.06 38.64 o 3 2 0 1832.50 1760.95 56.56 o 4 2 0 356.43 282.47 24.56 o 5 2 0 1168.18 1228.37 64.43 o 6 2 0 1735.49 1640.27 80.35 o 7 2 0 52.05 -3.03 63.41 o 8 2 0 16.98 75.09 57.55 o 9 2 0 308.05 310.31 36.31 o 10 2 0 23.79 31.79 80.45 o 11 2 0 1.51 -5.61 82.22 o 1 3 0 10209.26 10765.35 75.90 o 2 3 0 12713.80 12335.75 104.77 o 3 3 0 9489.48 9512.88 111.47 o 4 3 0 4811.52 4596.06 93.02 o 5 3 0 245.53 318.82 29.18 o 6 3 0 400.19 357.95 34.16 o 7 3 0 1703.83 1858.16 97.00 o 8 3 0 853.76 949.04 80.84 o 9 3 0 643.84 668.40 63.06 o 10 3 0 308.70 254.52 38.82 o 11 3 0 81.03 88.60 37.58 o 0 4 0 1410.47 1269.44 28.51 o 1 4 0 48155.27 44417.13 164.33 o 2 4 0 32444.58 33644.95 174.49 o 3 4 0 5385.07 5536.03 90.79 o 4 4 0 2.54 21.31 27.84 o 5 4 0 1826.81 1898.99 75.09 o 6 4 0 3908.40 4176.18 115.25 o 7 4 0 1.88 -23.99 61.08 o 8 4 0 67.88 38.85 70.26 o 9 4 0 120.78 84.86 34.48 o 10 4 0 274.62 258.40 38.25 o 11 4 0 35.76 52.89 47.85 o 1 5 0 34234.34 33393.42 154.73 o 2 5 0 17095.55 16593.23 129.96 o 3 5 0 1799.59 1930.85 60.27 o 4 5 0 588.46 547.37 52.86 o 5 5 0 1896.66 1811.09 78.41 o 6 5 0 141.81 139.31 25.09 o 7 5 0 116.68 125.73 28.05 o 8 5 0 2.42 -15.60 60.27 o 9 5 0 39.68 55.47 70.47 o 10 5 0 1.14 2.26 79.89 o 11 5 0 7.70 -91.85 91.85 o 0 6 0 6052.31 5852.48 69.62 o 1 6 0 6279.79 6594.91 78.94 o 2 6 0 11611.14 11311.76 113.76 o 3 6 0 140.48 202.93 19.73 o 4 6 0 3477.66 2761.86 81.69 o 5 6 0 2765.66 2688.35 90.48 o 6 6 0 927.04 980.97 76.47 o 7 6 0 283.76 219.73 29.68 o 8 6 0 4.65 -14.50 68.77 o 9 6 0 115.01 62.92 54.98 o 10 6 0 244.35 212.96 39.24 o 11 6 0 182.22 126.64 98.06 o 1 7 0 1101.36 1124.38 44.71 o 2 7 0 706.73 828.85 48.06 o 3 7 0 3453.52 3764.92 84.72 o 4 7 0 791.77 656.86 56.49 o 5 7 0 690.37 656.16 61.79 o 6 7 0 886.24 938.63 79.36 o 7 7 0 678.48 658.03 55.33 o 8 7 0 318.59 378.10 36.73 o 9 7 0 921.02 832.80 72.55 o 10 7 0 43.41 -53.81 86.49 o 11 7 0 6.44 21.07 84.34 o 0 8 0 7441.73 7772.96 92.84 o 1 8 0 4770.63 4789.01 78.34 o 2 8 0 688.54 744.37 49.44 o 3 8 0 6031.46 6057.88 103.53 o 4 8 0 437.36 664.41 55.51 o 5 8 0 1362.02 1272.97 72.90 o 6 8 0 197.19 228.45 26.64 o 7 8 0 4.35 -10.73 58.72 o 8 8 0 111.33 74.14 50.60 o 9 8 0 64.48 11.54 55.26 o 10 8 0 50.29 65.17 73.82 o 11 8 0 5.50 -2.05 46.40 o 1 9 0 16926.98 16746.38 144.53 o 2 9 0 3776.47 3882.00 81.41 o 3 9 0 2638.69 2241.17 73.71 o 4 9 0 1089.62 1272.05 66.90 o 5 9 0 8.69 13.55 54.73 o 6 9 0 182.41 178.34 26.36 o 7 9 0 6.17 39.77 34.69 o 8 9 0 1564.32 1662.18 110.20 o 9 9 0 544.91 473.94 41.07 o 10 9 0 66.63 48.84 81.37 o 11 9 0 13.37 -62.07 81.76 o 0 10 0 3535.60 3124.57 70.61 o 1 10 0 1129.40 1224.03 52.65 o 2 10 0 7748.59 7996.22 114.08 o 3 10 0 46.31 23.25 41.36 o 4 10 0 392.39 414.69 31.12 o 5 10 0 327.78 293.16 26.50 o 6 10 0 3274.78 3293.88 117.72 o 7 10 0 187.06 161.61 30.66 o 8 10 0 100.19 41.29 72.69 o 9 10 0 54.26 -73.71 73.71 o 10 10 0 113.02 95.10 38.96 o 11 10 0 55.69 -61.43 87.51 o 1 11 0 11364.96 11609.72 132.64 o 2 11 0 2665.13 2665.17 78.34 o 3 11 0 20.97 56.28 44.21 o 4 11 0 1704.23 1639.21 78.80 o 5 11 0 1012.39 846.21 73.61 o 6 11 0 12.84 29.57 56.56 o 7 11 0 4.26 21.74 61.82 o 8 11 0 3.99 -9.74 69.34 o 9 11 0 2.44 -78.58 78.58 o 10 11 0 0.46 51.70 76.43 o 11 11 0 1.32 -45.66 89.10 o 0 12 0 1090.64 1059.41 52.15 o 1 12 0 979.57 821.02 52.79 o 2 12 0 25.62 46.16 38.07 o 3 12 0 39.43 47.74 43.40 o 4 12 0 1644.99 1634.73 80.56 o 5 12 0 3965.87 4262.99 121.10 o 6 12 0 533.84 534.06 50.78 o 7 12 0 603.80 666.60 58.79 o 8 12 0 0.22 57.55 71.00 o 9 12 0 310.74 277.21 38.85 o 10 12 0 11.81 93.65 35.64 o 11 12 0 105.85 87.48 39.77 o 1 13 0 91.75 46.44 40.09 o 2 13 0 7181.32 7459.44 124.46 o 3 13 0 3711.69 3817.60 98.63 o 4 13 0 18.46 44.00 34.12 o 5 13 0 626.20 663.81 51.91 o 6 13 0 128.66 128.90 28.19 o 7 13 0 2022.51 2046.88 110.59 o 8 13 0 509.27 552.63 48.66 o 9 13 0 43.38 46.16 77.52 o 10 13 0 12.18 119.45 82.54 o 11 13 0 1.14 -90.05 90.05 o 0 14 0 2462.63 2924.81 82.39 o 1 14 0 5.95 -44.18 44.18 o 2 14 0 945.64 923.84 60.76 o 3 14 0 1445.82 1331.12 69.69 o 4 14 0 27.86 19.02 51.38 o 5 14 0 155.77 231.62 27.70 o 6 14 0 83.90 3.14 62.46 o 7 14 0 89.37 -0.71 72.20 o 8 14 0 0.12 103.60 72.27 o 9 14 0 39.30 -47.50 77.74 o 10 14 0 0.70 64.79 79.43 o 11 14 0 4.96 -1.09 89.91 o 1 15 0 1583.01 1484.30 72.30 o 2 15 0 4582.94 4420.79 106.50 o 3 15 0 222.77 263.87 24.03 o 4 15 0 1424.86 1432.89 82.64 o 5 15 0 23.26 74.28 57.66 o 6 15 0 193.36 207.77 30.31 o 7 15 0 58.30 61.96 76.04 o 8 15 0 494.84 509.29 50.11 o 9 15 0 24.81 65.88 72.37 o 10 15 0 29.67 13.87 71.84 o 0 16 0 1543.43 1131.65 66.02 o 1 16 0 349.07 348.53 30.63 o 2 16 0 94.51 72.83 22.23 o 3 16 0 2072.23 2072.07 87.86 o 4 16 0 143.59 93.12 63.37 o 5 16 0 212.06 228.87 30.03 o 6 16 0 786.97 924.27 59.81 o 7 16 0 329.25 377.57 34.65 o 8 16 0 6.21 43.54 69.62 o 9 16 0 35.25 82.04 55.89 o 10 16 0 50.36 92.98 37.05 o 1 17 0 1.19 -50.81 50.81 o 2 17 0 77.89 108.75 23.15 o 3 17 0 168.19 148.45 25.55 o 4 17 0 353.47 340.02 33.84 o 5 17 0 72.43 63.27 28.55 o 6 17 0 123.86 65.07 71.81 o 7 17 0 9.84 49.37 49.44 o 8 17 0 49.10 -66.20 82.08 o 9 17 0 0.40 82.78 81.34 o 10 17 0 31.72 107.06 73.29 o 0 18 0 2388.33 2466.51 90.48 o 1 18 0 3674.48 3870.50 104.91 o 2 18 0 146.86 204.56 24.28 o 3 18 0 97.57 61.19 26.50 o 4 18 0 115.50 115.67 27.81 o 5 18 0 1580.45 1517.61 97.32 o 6 18 0 164.60 203.11 31.26 o 7 18 0 120.74 134.27 33.28 o 8 18 0 213.78 206.50 36.63 o 9 18 0 1.41 58.61 34.55 o 10 18 0 36.52 6.70 92.03 o 1 19 0 205.75 70.54 59.74 o 2 19 0 1825.12 1912.86 88.96 o 3 19 0 1838.79 1960.39 89.88 o 4 19 0 270.26 284.13 30.66 o 5 19 0 22.17 0.78 57.94 o 6 19 0 40.75 68.00 45.63 o 7 19 0 168.35 170.96 34.55 o 8 19 0 234.51 248.88 38.85 o 9 19 0 225.97 191.36 41.57 o 10 19 0 66.55 -90.86 90.86 o 0 20 0 562.80 608.55 45.77 o 1 20 0 197.99 238.79 26.04 o 2 20 0 19.17 -15.56 54.06 o 3 20 0 43.26 -11.29 66.13 o 4 20 0 84.72 -9.60 64.08 o 5 20 0 10.11 10.02 59.99 o 6 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1107.90 101.63 o 9 1 1 189.69 216.66 33.95 o 10 1 1 18.53 -8.75 80.56 o 11 1 1 5.55 -88.32 88.32 o -11 2 1 117.87 81.12 87.58 o -10 2 1 32.97 27.63 74.95 o -9 2 1 44.67 68.42 70.19 o -8 2 1 352.73 380.81 36.35 o -7 2 1 1996.40 2105.21 100.21 o -6 2 1 3043.44 3161.76 99.19 o -5 2 1 6693.19 7038.64 127.28 o -4 2 1 118.64 41.74 40.51 o -3 2 1 289.15 415.85 41.29 o -2 2 1 1140.94 1139.23 41.43 o -1 2 1 56811.17 50389.03 152.47 o 1 2 1 1680.27 1656.99 34.48 o 2 2 1 224.19 259.29 24.03 o 3 2 1 92.03 117.50 16.62 o 4 2 1 137.69 154.10 18.60 o 5 2 1 2383.13 2198.12 81.51 o 6 2 1 94.83 44.43 56.28 o 7 2 1 125.76 117.61 27.81 o 8 2 1 10.97 41.53 28.76 o 9 2 1 504.82 460.67 43.68 o 10 2 1 222.40 217.15 36.87 o 11 2 1 206.96 173.40 41.21 o -11 3 1 4.67 74.49 76.82 o -10 3 1 9.87 34.72 81.72 o -9 3 1 12.11 64.57 47.39 o -8 3 1 13.04 -63.20 67.72 o -7 3 1 56.89 71.35 61.68 o -6 3 1 48.63 58.08 52.29 o -5 3 1 48.03 1.87 48.06 o -4 3 1 829.79 916.64 55.12 o -3 3 1 3357.27 3232.62 71.46 o -2 3 1 16.28 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