#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2209862.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_2209862_Fobs loop_ _publ_author_name 'Zhu, Chuan-Gao' 'Wang, Feng-Wu' 'Wei, Yi-Jun' _publ_section_title ; {1-[2-(Methylamino)ethyliminomethyl]naphthalen-2-olato}thiocyanatonickel(II) ; _journal_coeditor_code HG2062 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1816 _journal_page_last m1817 _journal_volume 62 _journal_year 2006 _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 95.563 _cell_angle_gamma 90.000 _cell_length_a 10.0596 _cell_length_b 13.3871 _cell_length_c 22.3977 _exptl_crystal_F_000 1424.00 _reflns_d_resolution_high 0.7828 _[local]_cod_data_source_file hg2062Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' a in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 261.66 _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 43024.16 45905.19 1363.49 o 4 0 0 10.69 15.05 6.60 o 6 0 0 2885.02 2651.80 90.50 o 8 0 0 7.31 53.71 26.07 o 10 0 0 179.44 170.71 40.22 o 12 0 0 125.17 130.93 46.44 o 1 1 0 856.09 1027.47 23.50 o 2 1 0 1957.48 2195.46 56.77 o 3 1 0 7657.18 8865.37 189.69 o 4 1 0 9497.48 9978.38 214.47 o 5 1 0 158.14 166.83 10.25 o 6 1 0 6124.97 5910.41 132.08 o 7 1 0 105.11 133.65 17.51 o 8 1 0 716.30 715.28 41.56 o 9 1 0 205.01 186.92 38.61 o 10 1 0 192.13 265.12 33.01 o 11 1 0 56.29 45.41 25.41 o 12 1 0 159.81 91.83 40.15 o 0 2 0 41.18 79.57 13.71 o 1 2 0 196.13 293.85 10.64 o 2 2 0 9145.88 9839.75 209.43 o 3 2 0 5068.41 5422.80 118.06 o 4 2 0 5399.16 5574.49 122.48 o 5 2 0 639.50 595.71 19.78 o 6 2 0 965.88 996.17 29.48 o 7 2 0 1287.89 1286.07 37.04 o 8 2 0 4784.85 4497.57 123.32 o 9 2 0 83.02 79.62 22.25 o 10 2 0 792.23 824.17 51.91 o 11 2 0 39.08 10.25 24.74 o 12 2 0 1.86 -14.31 33.78 o 1 3 0 16165.06 17940.85 379.12 o 2 3 0 13686.08 13629.32 289.54 o 3 3 0 223.60 188.91 9.03 o 4 3 0 4732.09 4546.86 101.44 o 5 3 0 127.82 220.94 16.91 o 6 3 0 481.56 461.80 23.37 o 7 3 0 1229.88 1306.35 44.16 o 8 3 0 793.57 700.28 44.03 o 9 3 0 88.83 84.64 21.56 o 10 3 0 262.94 297.82 39.36 o 11 3 0 2.18 -40.79 27.19 o 12 3 0 151.87 141.05 48.39 o 0 4 0 40618.56 45282.95 1346.48 o 1 4 0 5533.80 5265.98 114.77 o 2 4 0 1187.75 1116.76 28.55 o 3 4 0 5859.30 5632.37 123.78 o 4 4 0 345.10 458.34 16.49 o 5 4 0 7889.80 7698.24 168.89 o 6 4 0 778.83 802.06 26.41 o 7 4 0 0.61 0.19 8.35 o 8 4 0 104.73 89.34 29.93 o 9 4 0 101.79 86.41 22.76 o 10 4 0 46.20 27.86 33.18 o 11 4 0 8.47 7.42 32.88 o 12 4 0 17.35 48.84 38.65 o 1 5 0 1128.57 1247.12 31.69 o 2 5 0 2355.91 2563.99 59.85 o 3 5 0 91.19 79.96 7.36 o 4 5 0 354.70 328.35 19.80 o 5 5 0 642.11 521.65 19.65 o 6 5 0 9670.41 9838.87 215.81 o 7 5 0 1140.67 1154.45 53.36 o 8 5 0 4.46 18.26 12.19 o 9 5 0 6.78 22.73 25.73 o 10 5 0 180.69 137.75 39.25 o 11 5 0 249.44 351.90 57.38 o 12 5 0 50.68 57.90 42.40 o 0 6 0 7052.54 8062.84 248.09 o 1 6 0 29.55 19.24 4.91 o 2 6 0 422.31 486.40 21.17 o 3 6 0 2420.13 2415.97 58.17 o 4 6 0 227.59 197.72 12.21 o 5 6 0 184.22 186.47 13.41 o 6 6 0 43.29 50.11 9.69 o 7 6 0 136.22 159.16 14.50 o 8 6 0 199.23 208.37 20.56 o 9 6 0 643.21 637.51 41.73 o 10 6 0 164.31 125.62 39.25 o 11 6 0 0.52 7.79 35.80 o 1 7 0 1990.53 1767.42 59.35 o 2 7 0 8398.30 8542.68 187.11 o 3 7 0 6239.46 5629.40 126.65 o 4 7 0 1337.70 1410.39 45.55 o 5 7 0 65.85 73.40 12.69 o 6 7 0 0.53 -1.55 11.14 o 7 7 0 46.32 61.42 13.88 o 8 7 0 47.86 46.09 24.42 o 9 7 0 75.10 90.69 21.18 o 10 7 0 55.65 61.05 35.28 o 11 7 0 0.49 -41.05 33.03 o 0 8 0 2205.16 2119.66 75.34 o 1 8 0 2076.27 2073.40 52.39 o 2 8 0 236.77 281.07 21.75 o 3 8 0 219.45 235.92 19.48 o 4 8 0 2895.76 2896.78 71.05 o 5 8 0 1707.77 1573.58 44.18 o 6 8 0 1.26 1.38 8.70 o 7 8 0 653.67 705.78 110.00 o 8 8 0 736.87 829.83 48.85 o 9 8 0 189.88 177.16 26.98 o 10 8 0 83.39 37.60 36.40 o 11 8 0 92.81 121.50 49.81 o 1 9 0 582.23 595.92 47.13 o 2 9 0 260.90 239.07 16.55 o 3 9 0 508.72 485.46 21.36 o 4 9 0 119.17 125.31 13.60 o 5 9 0 147.62 88.07 13.18 o 6 9 0 51.89 83.79 12.80 o 7 9 0 955.48 968.52 70.00 o 8 9 0 3.49 4.81 19.63 o 9 9 0 154.36 166.69 28.96 o 10 9 0 17.38 -7.72 34.46 o 0 10 0 319.83 322.99 25.57 o 1 10 0 2727.05 2628.92 66.66 o 2 10 0 328.99 257.13 16.92 o 3 10 0 231.76 207.00 15.75 o 4 10 0 1690.92 1559.16 44.96 o 5 10 0 1.71 2.71 9.11 o 6 10 0 68.91 78.18 15.85 o 7 10 0 0.44 20.85 18.14 o 8 10 0 199.63 248.07 59.74 o 9 10 0 10.79 -3.37 20.52 o 10 10 0 15.93 20.97 43.15 o 1 11 0 270.03 247.78 17.29 o 2 11 0 591.10 598.82 25.60 o 3 11 0 1591.97 1682.78 48.30 o 4 11 0 14.98 26.33 15.04 o 5 11 0 36.00 23.29 13.23 o 6 11 0 561.75 571.16 33.49 o 7 11 0 8.21 45.18 20.28 o 8 11 0 0.51 -20.27 17.58 o 9 11 0 7.68 25.22 24.83 o 0 12 0 619.94 620.59 59.55 o 1 12 0 22.00 18.69 10.08 o 2 12 0 63.19 63.77 12.42 o 3 12 0 852.55 932.28 41.17 o 4 12 0 1.31 14.60 14.55 o 5 12 0 11.95 19.43 15.41 o 6 12 0 191.30 245.98 24.86 o 7 12 0 360.32 478.68 42.58 o 8 12 0 0.08 28.62 21.95 o 9 12 0 163.80 151.69 29.87 o 1 13 0 165.37 173.03 17.23 o 2 13 0 89.42 93.62 15.37 o 3 13 0 508.94 473.63 37.44 o 4 13 0 166.94 215.14 23.32 o 5 13 0 85.75 53.04 17.83 o 6 13 0 920.52 984.91 59.21 o 7 13 0 2.73 -17.91 20.03 o 8 13 0 16.12 20.29 44.12 o 0 14 0 407.35 410.71 80.67 o 1 14 0 870.10 899.36 35.44 o 2 14 0 104.45 99.21 19.08 o 3 14 0 3.25 14.34 15.84 o 4 14 0 328.01 360.12 42.71 o 5 14 0 43.16 52.57 18.30 o 6 14 0 0.26 31.21 23.39 o 7 14 0 11.42 -4.41 22.77 o 1 15 0 0.93 -3.83 14.20 o 2 15 0 345.99 326.40 28.61 o 3 15 0 9.06 -7.45 15.99 o 4 15 0 1.74 -12.50 16.25 o 5 15 0 33.70 25.62 18.00 o 6 15 0 16.85 25.87 26.88 o 0 16 0 71.96 34.76 21.94 o 1 16 0 1.48 -7.71 17.16 o 2 16 0 110.97 138.08 22.46 o 3 16 0 2.67 40.26 19.02 o 4 16 0 263.66 275.33 31.61 o 1 17 0 20.74 -26.57 17.92 o -11 0 1 0.33 -21.35 34.53 o -9 0 1 1082.22 1144.02 82.17 o -7 0 1 6981.02 6670.04 210.71 o -5 0 1 2612.33 2304.89 77.65 o -3 0 1 611.30 792.20 28.77 o -1 0 1 26136.06 27002.48 1143.27 o 1 0 1 5906.94 6139.47 184.36 o 3 0 1 4881.86 4227.63 131.38 o 5 0 1 2106.81 2474.76 83.19 o 7 0 1 439.23 384.57 35.47 o 9 0 1 2464.11 2670.65 144.19 o 11 0 1 657.80 744.10 73.93 o -12 1 1 4.50 21.12 25.83 o -11 1 1 138.78 201.47 33.20 o -10 1 1 35.39 94.49 25.32 o -9 1 1 1.22 -1.84 17.49 o -8 1 1 454.05 439.74 34.45 o -7 1 1 2062.23 1986.31 51.38 o -6 1 1 5157.21 5260.76 137.82 o -5 1 1 6052.24 6168.40 157.87 o -4 1 1 11185.23 11551.92 286.38 o -3 1 1 1543.97 1487.79 35.32 o -2 1 1 9080.05 9554.54 202.86 o -1 1 1 14201.60 15745.53 332.32 o 0 1 1 34138.52 36093.63 760.43 o 1 1 1 543.65 540.86 14.40 o 2 1 1 264.19 212.13 7.57 o 3 1 1 3182.70 3319.23 73.85 o 4 1 1 1676.55 1665.83 40.61 o 5 1 1 2714.80 2892.88 67.67 o 6 1 1 82.95 80.16 9.39 o 7 1 1 172.99 143.13 12.13 o 8 1 1 320.92 320.36 18.56 o 9 1 1 816.23 780.55 65.65 o 10 1 1 373.09 442.12 39.37 o 11 1 1 0.22 -9.58 49.32 o 12 1 1 96.69 94.53 44.12 o -12 2 1 5.96 -46.89 32.81 o -11 2 1 167.70 209.86 49.21 o -10 2 1 683.39 791.89 61.61 o -9 2 1 141.52 121.31 24.38 o -8 2 1 6.70 12.66 11.44 o -7 2 1 5.07 14.41 8.26 o -6 2 1 231.33 192.65 11.98 o -5 2 1 930.73 865.15 25.10 o -4 2 1 179.49 147.86 8.45 o -3 2 1 7810.19 7888.09 169.66 o -2 2 1 4293.21 4702.88 101.82 o -1 2 1 3449.58 3377.76 73.40 o 0 2 1 18.82 35.56 3.24 o 1 2 1 52649.25 56507.44 1366.86 o 2 2 1 7215.84 7783.86 166.45 o 3 2 1 7386.77 7009.89 151.47 o 4 2 1 31.94 62.59 8.92 o 5 2 1 10.92 24.55 7.53 o 6 2 1 1910.84 1851.74 55.40 o 7 2 1 990.93 958.83 30.62 o 8 2 1 72.61 78.88 14.47 o 9 2 1 10.02 -18.22 17.29 o 10 2 1 14.09 25.77 21.63 o 11 2 1 94.06 119.92 39.32 o 12 2 1 12.75 13.71 35.43 o -12 3 1 55.70 93.71 44.34 o -11 3 1 446.16 509.97 51.68 o -10 3 1 1.82 4.56 49.06 o -9 3 1 924.97 955.37 51.50 o -8 3 1 77.00 96.62 15.25 o -7 3 1 25.61 58.00 9.67 o -6 3 1 391.58 471.58 18.85 o -5 3 1 11992.33 11984.26 257.99 o -4 3 1 1413.60 1398.12 35.31 o -3 3 1 4136.46 3669.59 81.89 o -2 3 1 2127.27 2203.89 50.36 o -1 3 1 4918.72 5125.49 110.86 o 0 3 1 921.77 1005.49 24.52 o 1 3 1 1012.60 947.25 23.54 o 2 3 1 1962.00 2267.30 51.84 o 3 3 1 30.20 11.23 4.13 o 4 3 1 11607.87 12139.24 260.39 o 5 3 1 1930.92 2205.20 53.82 o 6 3 1 2025.10 1968.14 50.28 o 7 3 1 4428.05 4279.48 100.07 o 8 3 1 97.47 138.98 17.15 o 9 3 1 165.13 136.32 24.84 o 10 3 1 62.46 105.62 36.48 o 11 3 1 46.66 20.00 32.43 o 12 3 1 7.03 55.43 40.60 o -12 4 1 7.80 -13.18 37.90 o -11 4 1 73.02 96.63 39.77 o -10 4 1 250.63 222.93 31.69 o -9 4 1 229.08 255.50 31.24 o -8 4 1 150.17 164.72 22.48 o -7 4 1 2518.25 2394.58 92.27 o -6 4 1 4680.12 4660.21 106.72 o -5 4 1 519.05 540.25 26.79 o -4 4 1 0.80 10.26 6.14 o -3 4 1 447.03 381.50 13.76 o -2 4 1 4584.92 4528.21 99.92 o -1 4 1 11093.90 12587.41 268.00 o 0 4 1 79.54 36.81 4.61 o 1 4 1 4095.29 4045.60 89.37 o 2 4 1 987.75 1015.43 26.47 o 3 4 1 241.49 257.38 15.16 o 4 4 1 294.28 355.15 14.42 o 5 4 1 202.39 264.41 19.14 o 6 4 1 492.77 520.32 20.85 o 7 4 1 2125.50 2080.65 104.42 o 8 4 1 87.66 109.91 16.30 o 9 4 1 511.97 556.18 30.93 o 10 4 1 860.01 787.32 74.08 o 11 4 1 13.24 0.52 29.36 o 12 4 1 3.00 38.13 37.08 o -12 5 1 61.26 84.79 43.59 o -11 5 1 7.93 10.49 32.88 o -10 5 1 219.28 218.65 44.72 o -9 5 1 274.76 337.52 33.55 o -8 5 1 591.72 530.43 56.35 o -7 5 1 10.72 35.21 12.96 o -6 5 1 1614.66 1635.33 44.00 o -5 5 1 316.05 300.37 14.73 o -4 5 1 1743.14 1638.52 41.75 o -3 5 1 87.00 113.87 10.31 o -2 5 1 9672.28 9596.46 206.94 o -1 5 1 11294.81 12058.21 257.97 o 0 5 1 1986.85 1872.88 44.73 o 1 5 1 1981.43 1913.64 45.65 o 2 5 1 58.51 71.32 6.67 o 3 5 1 3947.81 4069.82 91.96 o 4 5 1 2934.65 2640.63 62.96 o 5 5 1 3790.93 3835.36 89.10 o 6 5 1 406.48 424.20 19.29 o 7 5 1 1246.94 1261.09 39.41 o 8 5 1 0.18 -6.48 11.29 o 9 5 1 291.42 224.62 40.49 o 10 5 1 23.24 33.48 30.19 o 11 5 1 29.22 41.57 34.53 o 12 5 1 0.31 0.37 39.10 o -12 6 1 16.10 19.63 44.04 o -11 6 1 2.47 -25.69 31.76 o -10 6 1 300.13 307.86 52.58 o -9 6 1 0.65 8.01 18.27 o -8 6 1 27.41 37.41 13.37 o -7 6 1 1302.12 1305.40 46.99 o -6 6 1 1168.48 1184.75 35.04 o -5 6 1 90.46 86.34 9.59 o -4 6 1 57.61 56.76 7.85 o -3 6 1 351.09 313.38 18.52 o -2 6 1 2740.52 2919.24 68.18 o -1 6 1 1945.70 2035.05 49.31 o 0 6 1 2185.05 2413.94 57.14 o 1 6 1 3.44 5.58 4.33 o 2 6 1 2070.93 1985.38 48.60 o 3 6 1 793.45 917.53 26.53 o 4 6 1 43.60 56.53 10.10 o 5 6 1 719.29 692.21 24.06 o 6 6 1 1504.63 1531.83 51.45 o 7 6 1 57.41 59.09 11.36 o 8 6 1 28.33 32.66 16.63 o 9 6 1 67.04 67.68 21.01 o 10 6 1 1.37 -22.70 28.61 o 11 6 1 121.83 132.13 43.97 o -11 7 1 3.67 35.13 38.73 o -10 7 1 48.21 42.32 33.48 o -9 7 1 93.58 121.20 36.93 o -8 7 1 85.15 101.62 17.61 o -7 7 1 79.47 69.06 14.26 o -6 7 1 223.79 235.81 17.20 o -5 7 1 1270.04 1343.72 47.21 o -4 7 1 3249.36 3076.08 73.83 o -3 7 1 1015.70 836.16 26.09 o -2 7 1 483.48 577.46 20.11 o -1 7 1 780.73 847.87 25.55 o 0 7 1 11267.80 12498.45 269.47 o 1 7 1 1087.70 1005.13 28.88 o 2 7 1 347.25 323.89 15.17 o 3 7 1 106.64 131.97 14.53 o 4 7 1 15.13 19.23 8.65 o 5 7 1 344.40 328.59 17.14 o 6 7 1 1051.82 1054.67 49.05 o 7 7 1 504.38 450.60 29.58 o 8 7 1 1763.72 1769.24 74.57 o 9 7 1 72.54 70.30 20.97 o 10 7 1 27.24 71.38 34.83 o 11 7 1 12.46 12.73 34.98 o -11 8 1 8.68 -19.48 37.38 o -10 8 1 91.00 101.05 39.85 o -9 8 1 169.59 231.83 44.79 o -8 8 1 701.58 857.82 49.18 o -7 8 1 195.84 248.56 26.42 o -6 8 1 410.27 460.42 21.73 o -5 8 1 57.20 75.65 10.63 o -4 8 1 242.79 259.16 15.66 o -3 8 1 1692.78 1618.02 43.62 o -2 8 1 1113.00 940.91 28.81 o -1 8 1 332.16 352.38 16.57 o 0 8 1 2771.45 2869.44 69.10 o 1 8 1 5209.49 5168.56 117.31 o 2 8 1 2962.92 2803.25 68.05 o 3 8 1 787.42 841.56 27.23 o 4 8 1 35.45 78.70 12.09 o 5 8 1 25.27 32.15 9.18 o 6 8 1 838.53 928.00 31.37 o 7 8 1 65.46 53.83 14.15 o 8 8 1 501.11 548.82 112.47 o 9 8 1 71.25 78.06 22.07 o 10 8 1 176.35 225.61 47.49 o 11 8 1 60.17 69.66 44.04 o -10 9 1 1.55 28.76 34.91 o -9 9 1 0.25 -24.99 18.52 o -8 9 1 359.84 419.48 42.55 o -7 9 1 246.58 255.05 29.74 o -6 9 1 424.92 381.63 21.10 o -5 9 1 535.87 575.56 40.20 o -4 9 1 0.29 1.50 7.93 o -3 9 1 123.92 109.69 13.16 o -2 9 1 2137.04 1941.18 51.09 o -1 9 1 1097.99 1179.32 47.46 o 0 9 1 3254.06 2942.19 71.85 o 1 9 1 48.71 48.61 13.68 o 2 9 1 1106.28 944.95 44.43 o 3 9 1 1593.58 1419.29 40.69 o 4 9 1 8048.43 7447.65 193.07 o 5 9 1 110.79 97.62 15.00 o 6 9 1 285.98 264.29 21.73 o 7 9 1 255.38 240.02 28.62 o 8 9 1 115.77 117.73 24.32 o 9 9 1 59.94 37.56 21.47 o 10 9 1 25.65 -8.39 34.98 o -10 10 1 0.49 37.00 41.57 o -9 10 1 84.27 68.00 25.35 o -8 10 1 533.27 560.35 62.96 o -7 10 1 179.44 191.59 30.07 o -6 10 1 671.11 612.14 32.15 o -5 10 1 141.69 123.85 16.72 o -4 10 1 35.87 25.81 10.24 o -3 10 1 47.04 62.17 20.81 o -2 10 1 3005.60 2860.12 71.54 o -1 10 1 133.38 112.44 11.82 o 0 10 1 985.68 903.64 43.04 o 1 10 1 2255.58 2151.11 56.51 o 2 10 1 323.82 300.16 22.88 o 3 10 1 602.64 575.87 38.62 o 4 10 1 1023.44 996.18 33.51 o 5 10 1 1.92 16.28 11.89 o 6 10 1 0.87 22.10 14.94 o 7 10 1 156.04 163.04 26.70 o 8 10 1 88.58 75.01 22.83 o 9 10 1 86.43 90.10 25.22 o 10 10 1 382.18 550.85 75.05 o -9 11 1 29.51 15.27 21.70 o -8 11 1 38.36 33.30 19.92 o -7 11 1 6.03 -5.76 29.14 o -6 11 1 1265.11 1437.50 97.00 o -5 11 1 430.04 427.56 36.57 o -4 11 1 3012.98 3059.56 78.01 o -3 11 1 511.61 593.81 26.35 o -2 11 1 279.90 322.55 19.48 o -1 11 1 2.42 12.48 8.92 o 0 11 1 164.65 154.75 14.11 o 1 11 1 17.61 26.92 9.99 o 2 11 1 107.12 156.72 29.25 o 3 11 1 648.40 597.24 26.19 o 4 11 1 264.02 260.69 22.84 o 5 11 1 331.44 333.00 25.29 o 6 11 1 20.22 47.32 15.90 o 7 11 1 133.39 138.41 39.10 o 8 11 1 115.77 149.32 48.65 o 9 11 1 19.45 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