#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2209860.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_2209860_Fobs loop_ _publ_author_name 'Wang, Chenyi' _publ_section_title ; Bis[2-(cyclohexyliminomethyl)-6-methoxyphenolato]nickel(II) ; _journal_coeditor_code HG2059 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1754 _journal_page_last m1755 _journal_volume 62 _journal_year 2006 _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 99.990 _cell_angle_gamma 90.000 _cell_length_a 11.0426 _cell_length_b 18.0414 _cell_length_c 6.4652 _exptl_crystal_F_000 556.00 _reflns_d_resolution_high 0.7697 _[local]_cod_data_source_file hg2059Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' B in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 146.15 _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 12324.77 12835.37 681.35 o 2 0 0 2271.56 2030.81 109.77 o 3 0 0 17766.64 18838.20 1001.18 o 4 0 0 5594.41 6137.67 329.13 o 5 0 0 5896.99 6448.11 345.83 o 6 0 0 3559.31 3835.73 208.05 o 7 0 0 715.65 763.34 46.94 o 8 0 0 2570.48 2821.03 193.90 o 9 0 0 1565.66 1604.03 167.20 o 10 0 0 2.16 4.73 15.83 o 11 0 0 48.60 78.80 23.38 o 12 0 0 284.24 341.45 61.89 o 13 0 0 29.45 44.66 41.32 o 1 1 0 943.74 1006.17 38.39 o 2 1 0 1880.27 1864.74 71.21 o 3 1 0 497.89 525.49 21.73 o 4 1 0 295.21 325.62 15.35 o 5 1 0 5.40 2.27 3.52 o 6 1 0 90.38 97.80 10.22 o 7 1 0 132.19 162.94 11.39 o 8 1 0 0.26 -3.47 7.03 o 9 1 0 300.05 300.60 24.36 o 10 1 0 366.68 421.58 31.25 o 11 1 0 3.63 28.00 18.82 o 12 1 0 2.55 41.35 21.25 o 13 1 0 10.34 50.74 27.34 o 0 2 0 11070.93 12516.58 665.08 o 1 2 0 2817.63 3314.62 125.27 o 2 2 0 47.13 86.62 5.30 o 3 2 0 745.80 782.79 34.23 o 4 2 0 1448.00 1649.79 64.33 o 5 2 0 1733.93 1834.09 71.71 o 6 2 0 1599.02 1678.06 66.55 o 7 2 0 531.78 550.27 25.75 o 8 2 0 269.14 323.27 21.09 o 9 2 0 267.42 283.94 23.56 o 10 2 0 122.49 137.21 17.64 o 11 2 0 178.18 175.07 38.81 o 12 2 0 205.12 230.74 29.81 o 13 2 0 48.93 26.34 26.69 o 1 3 0 0.06 -0.04 1.66 o 2 3 0 2589.28 2592.72 98.64 o 3 3 0 207.04 215.52 11.43 o 4 3 0 329.37 367.92 18.79 o 5 3 0 283.01 304.18 15.48 o 6 3 0 88.67 115.27 12.49 o 7 3 0 1.79 2.74 4.89 o 8 3 0 380.34 418.04 25.11 o 9 3 0 261.79 322.01 25.55 o 10 3 0 24.75 24.42 16.47 o 11 3 0 0.01 1.40 15.56 o 12 3 0 8.11 48.10 19.73 o 13 3 0 7.81 -8.54 26.54 o 0 4 0 835.44 862.44 47.69 o 1 4 0 1093.34 1298.30 54.60 o 2 4 0 1005.14 1089.18 42.57 o 3 4 0 303.70 337.75 15.49 o 4 4 0 1740.01 1842.27 71.63 o 5 4 0 1191.65 1313.76 58.01 o 6 4 0 1393.45 1436.66 57.53 o 7 4 0 373.64 442.19 25.21 o 8 4 0 39.23 36.22 9.39 o 9 4 0 137.28 170.68 29.53 o 10 4 0 579.42 667.18 50.55 o 11 4 0 326.13 355.19 35.75 o 12 4 0 253.46 297.17 33.43 o 13 4 0 104.96 151.46 28.41 o 1 5 0 210.22 232.19 11.10 o 2 5 0 0.12 -3.87 2.73 o 3 5 0 327.75 360.60 16.65 o 4 5 0 12.85 7.61 3.75 o 5 5 0 1127.03 1216.99 48.82 o 6 5 0 10.50 9.06 4.48 o 7 5 0 164.74 194.00 25.43 o 8 5 0 407.78 423.62 25.52 o 9 5 0 2.25 -0.91 8.23 o 10 5 0 287.23 326.30 49.45 o 11 5 0 0.00 33.16 66.37 o 12 5 0 0.02 16.67 18.46 o 13 5 0 7.65 13.96 33.67 o 0 6 0 11047.40 12723.14 677.73 o 1 6 0 1468.67 1655.15 64.17 o 2 6 0 907.36 987.55 39.35 o 3 6 0 2757.75 3005.86 115.44 o 4 6 0 596.30 594.20 25.53 o 5 6 0 1598.19 1669.04 66.14 o 6 6 0 2508.61 2748.27 116.50 o 7 6 0 646.60 615.31 32.24 o 8 6 0 169.59 210.14 26.64 o 9 6 0 393.20 484.36 33.34 o 10 6 0 478.99 579.06 46.19 o 11 6 0 316.94 414.73 40.05 o 12 6 0 224.91 272.53 31.98 o 13 6 0 87.98 56.17 35.13 o 1 7 0 53.17 60.53 5.64 o 2 7 0 27.56 30.50 7.32 o 3 7 0 33.14 34.17 5.13 o 4 7 0 75.26 98.63 8.17 o 5 7 0 88.58 141.79 10.26 o 6 7 0 44.62 41.27 8.94 o 7 7 0 20.21 22.34 10.34 o 8 7 0 1.61 0.87 7.59 o 9 7 0 0.19 6.34 10.84 o 10 7 0 16.39 21.54 16.09 o 11 7 0 19.50 32.42 19.16 o 12 7 0 8.21 5.32 25.69 o 13 7 0 15.20 25.52 25.49 o 0 8 0 347.03 405.41 26.77 o 1 8 0 847.21 971.35 39.02 o 2 8 0 1282.10 1363.38 54.09 o 3 8 0 38.42 33.77 5.45 o 4 8 0 3.98 10.48 4.83 o 5 8 0 631.19 721.77 31.55 o 6 8 0 1120.74 1157.20 48.03 o 7 8 0 838.24 811.86 45.94 o 8 8 0 227.08 237.30 29.73 o 9 8 0 108.77 113.89 17.97 o 10 8 0 292.32 296.96 32.22 o 11 8 0 208.21 227.85 28.06 o 12 8 0 129.99 128.04 41.67 o 13 8 0 83.95 62.05 31.56 o 1 9 0 315.34 416.89 19.76 o 2 9 0 19.83 15.88 5.78 o 3 9 0 163.87 235.94 13.68 o 4 9 0 79.38 93.28 10.05 o 5 9 0 122.12 154.42 14.77 o 6 9 0 114.99 121.15 13.26 o 7 9 0 26.69 29.83 10.76 o 8 9 0 30.28 43.85 12.17 o 9 9 0 0.45 -12.66 13.49 o 10 9 0 66.19 127.50 31.82 o 11 9 0 5.45 12.62 28.29 o 12 9 0 44.17 80.35 24.46 o 13 9 0 4.88 14.86 33.87 o 0 10 0 308.13 321.92 27.59 o 1 10 0 891.04 938.67 38.93 o 2 10 0 110.42 136.81 10.03 o 3 10 0 28.42 26.32 5.83 o 4 10 0 660.94 708.14 37.34 o 5 10 0 404.50 437.89 22.56 o 6 10 0 508.99 579.36 31.53 o 7 10 0 454.99 460.28 42.76 o 8 10 0 116.31 75.07 21.84 o 9 10 0 225.63 219.19 27.97 o 10 10 0 176.23 193.77 23.88 o 11 10 0 93.79 98.78 22.67 o 12 10 0 202.40 301.48 36.80 o 1 11 0 7.11 10.32 5.45 o 2 11 0 31.96 37.78 6.83 o 3 11 0 4.12 1.56 9.65 o 4 11 0 118.85 150.01 14.16 o 5 11 0 130.99 132.16 11.53 o 6 11 0 10.15 19.98 9.73 o 7 11 0 50.15 82.56 14.52 o 8 11 0 19.62 21.73 12.41 o 9 11 0 9.95 14.05 15.73 o 10 11 0 60.04 42.91 16.27 o 11 11 0 6.16 -1.95 34.99 o 12 11 0 2.35 24.60 25.39 o 0 12 0 591.06 701.61 44.91 o 1 12 0 714.34 830.72 35.83 o 2 12 0 624.65 730.20 32.72 o 3 12 0 462.01 527.99 25.67 o 4 12 0 163.01 218.53 15.02 o 5 12 0 276.02 327.56 19.83 o 6 12 0 803.30 899.44 50.93 o 7 12 0 371.22 395.91 29.93 o 8 12 0 92.59 98.32 16.23 o 9 12 0 94.69 103.86 18.50 o 10 12 0 118.70 119.53 23.06 o 11 12 0 135.29 175.99 29.31 o 12 12 0 89.45 77.70 31.57 o 1 13 0 13.68 26.82 6.82 o 2 13 0 28.27 28.46 7.10 o 3 13 0 29.78 31.94 8.64 o 4 13 0 296.69 326.96 22.65 o 5 13 0 20.86 37.70 10.15 o 6 13 0 3.76 4.11 10.96 o 7 13 0 96.71 135.52 17.97 o 8 13 0 51.41 62.49 23.16 o 9 13 0 1.70 8.29 18.58 o 10 13 0 3.61 0.20 15.87 o 11 13 0 3.88 1.24 27.84 o 0 14 0 397.64 488.29 66.77 o 1 14 0 419.82 485.70 33.80 o 2 14 0 1269.65 1285.22 78.43 o 3 14 0 523.46 551.67 31.35 o 4 14 0 2.13 -10.42 8.07 o 5 14 0 450.10 481.93 39.29 o 6 14 0 768.00 834.93 58.42 o 7 14 0 169.09 207.24 46.51 o 8 14 0 55.54 56.98 22.00 o 9 14 0 30.30 83.65 24.44 o 10 14 0 86.04 89.14 32.49 o 11 14 0 124.10 138.53 39.31 o 1 15 0 0.29 -3.94 9.14 o 2 15 0 136.97 182.37 36.07 o 3 15 0 11.18 2.94 10.41 o 4 15 0 72.52 98.05 17.81 o 5 15 0 2.87 -1.67 13.43 o 6 15 0 14.83 13.72 20.38 o 7 15 0 9.38 -6.54 16.47 o 8 15 0 2.97 8.78 33.45 o 9 15 0 2.19 38.25 22.48 o 10 15 0 0.37 -18.39 48.53 o 0 16 0 690.46 688.09 61.19 o 1 16 0 224.23 244.96 31.12 o 2 16 0 113.94 113.77 25.89 o 3 16 0 379.99 452.60 33.48 o 4 16 0 319.61 363.58 33.71 o 5 16 0 291.05 347.21 68.32 o 6 16 0 218.11 282.08 38.81 o 7 16 0 33.41 32.24 19.85 o 8 16 0 24.55 41.22 23.78 o 9 16 0 46.09 63.79 28.41 o 10 16 0 27.17 16.93 38.62 o 1 17 0 1.76 11.60 11.42 o 2 17 0 3.28 6.65 12.13 o 3 17 0 0.83 -2.39 13.67 o 4 17 0 12.11 34.61 20.12 o 5 17 0 0.23 42.55 26.50 o 6 17 0 31.74 73.96 22.11 o 7 17 0 22.90 28.16 20.54 o 8 17 0 8.96 21.80 23.33 o 9 17 0 10.91 18.40 26.05 o 0 18 0 95.10 85.33 22.12 o 1 18 0 146.78 187.32 21.33 o 2 18 0 29.08 25.65 13.94 o 3 18 0 18.05 15.34 15.08 o 4 18 0 177.47 227.00 35.77 o 5 18 0 64.98 65.07 22.66 o 6 18 0 24.58 48.30 23.26 o 7 18 0 73.48 61.47 56.39 o 8 18 0 21.11 28.25 26.32 o 9 18 0 2.20 62.02 40.28 o 1 19 0 112.51 141.15 21.32 o 2 19 0 1.98 2.76 17.29 o 3 19 0 14.38 14.19 16.93 o 4 19 0 43.16 92.28 26.23 o 5 19 0 0.56 1.18 31.32 o 6 19 0 26.43 43.94 36.30 o 7 19 0 2.91 -22.22 22.44 o 8 19 0 0.01 -25.26 31.19 o 0 20 0 178.98 250.79 74.18 o 1 20 0 168.67 186.62 30.06 o 2 20 0 45.01 97.01 22.41 o 3 20 0 0.47 -7.10 18.09 o 4 20 0 30.19 49.90 61.77 o 5 20 0 83.80 61.84 73.18 o 6 20 0 27.77 40.74 28.09 o 7 20 0 44.91 45.47 28.31 o 1 21 0 0.80 10.30 17.64 o 2 21 0 32.02 43.63 20.90 o 3 21 0 2.72 7.02 24.69 o 4 21 0 11.41 22.27 27.34 o 5 21 0 6.42 28.13 28.79 o 6 21 0 6.06 3.90 37.45 o 0 22 0 228.03 250.30 63.14 o 1 22 0 45.73 77.61 24.38 o 2 22 0 0.40 7.85 28.87 o 3 22 0 11.90 1.80 27.43 o 4 22 0 53.09 46.61 34.45 o 1 23 0 64.78 42.77 34.64 o 2 23 0 6.89 -13.55 25.74 o -14 1 1 55.96 81.34 36.69 o -13 1 1 117.83 133.59 33.40 o -12 1 1 316.95 301.93 41.99 o -11 1 1 425.11 406.67 46.49 o -10 1 1 2.90 15.11 13.84 o -9 1 1 20.64 24.67 7.68 o -8 1 1 586.88 580.26 28.10 o -7 1 1 750.25 667.80 29.75 o -6 1 1 330.56 313.60 16.71 o -5 1 1 3244.09 3022.29 116.34 o -4 1 1 373.59 312.39 14.86 o -3 1 1 2007.49 1628.09 62.92 o -2 1 1 4389.73 4072.40 154.10 o -1 1 1 3454.63 3521.60 133.16 o 0 1 1 165.35 236.26 10.06 o 1 1 1 3201.54 3105.77 117.53 o 2 1 1 126.46 146.09 7.49 o 3 1 1 4944.99 4701.37 217.38 o 4 1 1 7159.70 7007.03 265.20 o 5 1 1 459.87 441.50 20.14 o 6 1 1 446.36 415.57 24.80 o 7 1 1 949.43 817.61 45.54 o 8 1 1 574.47 560.55 36.04 o 9 1 1 564.83 564.60 37.39 o 10 1 1 381.98 381.69 30.22 o 11 1 1 434.33 418.27 51.38 o 12 1 1 305.19 334.15 43.05 o 13 1 1 22.98 59.16 25.36 o -14 2 1 0.64 52.09 32.68 o -13 2 1 1.85 16.23 26.34 o -12 2 1 4.39 8.12 21.61 o -11 2 1 369.14 401.91 78.34 o -10 2 1 310.16 294.09 29.53 o -9 2 1 121.90 117.26 13.04 o -8 2 1 5.19 0.80 5.64 o -7 2 1 141.13 155.45 11.14 o -6 2 1 2.83 -0.79 4.22 o -5 2 1 195.74 182.32 12.38 o -4 2 1 31.21 24.20 5.21 o -3 2 1 1876.13 1623.53 62.89 o -2 2 1 11793.76 10859.67 444.64 o -1 2 1 4668.37 4607.95 174.04 o 0 2 1 4092.58 4192.66 158.35 o 1 2 1 853.79 766.21 30.05 o 2 2 1 0.05 2.31 2.76 o 3 2 1 5.41 5.68 3.56 o 4 2 1 0.02 8.56 4.58 o 5 2 1 154.87 157.62 11.41 o 6 2 1 34.10 30.33 6.71 o 7 2 1 64.39 81.14 9.98 o 8 2 1 93.16 105.55 14.61 o 9 2 1 48.77 37.41 11.68 o 10 2 1 1.47 -0.82 10.64 o 11 2 1 14.05 80.80 17.50 o 12 2 1 6.58 19.44 15.28 o 13 2 1 10.88 -16.54 32.01 o -14 3 1 17.86 87.39 47.25 o -13 3 1 112.57 146.04 46.58 o -12 3 1 70.82 97.65 28.01 o -11 3 1 168.69 200.41 26.32 o -10 3 1 349.42 329.76 26.90 o -9 3 1 162.27 173.57 17.99 o -8 3 1 633.98 628.52 39.34 o -7 3 1 1541.66 1408.98 57.16 o -6 3 1 837.63 821.61 34.62 o -5 3 1 391.11 393.30 18.70 o -4 3 1 2009.86 1776.47 69.20 o -3 3 1 1264.32 1285.05 50.36 o -2 3 1 1154.69 1144.43 48.81 o -1 3 1 21360.02 21327.86 800.93 o 0 3 1 14319.00 14311.92 667.27 o 1 3 1 1120.66 1142.13 44.33 o 2 3 1 2516.14 2454.81 94.02 o 3 3 1 909.87 802.30 35.93 o 4 3 1 6952.45 6414.34 267.52 o 5 3 1 7090.59 6847.47 320.65 o 6 3 1 610.40 622.11 31.56 o 7 3 1 1777.01 1552.77 69.32 o 8 3 1 2183.59 2038.11 101.95 o 9 3 1 187.89 217.34 21.54 o 10 3 1 316.89 317.07 27.63 o 11 3 1 479.33 495.54 63.77 o 12 3 1 115.03 140.51 38.41 o 13 3 1 88.94 134.16 37.31 o -14 4 1 0.01 -19.78 38.75 o -13 4 1 32.11 48.74 28.62 o -12 4 1 100.73 107.93 31.46 o -11 4 1 100.64 118.71 22.01 o -10 4 1 258.28 291.39 25.13 o -9 4 1 80.21 65.83 12.74 o -8 4 1 6.18 6.17 7.92 o -7 4 1 16.90 13.09 5.15 o -6 4 1 81.14 86.43 8.99 o -5 4 1 1502.66 1552.17 61.40 o -4 4 1 706.28 690.83 28.74 o -3 4 1 580.66 563.48 25.74 o -2 4 1 5183.84 4874.27 184.59 o -1 4 1 13734.14 13315.37 501.21 o 0 4 1 281.73 280.55 14.18 o 1 4 1 477.81 491.43 20.36 o 2 4 1 963.70 852.67 34.05 o 3 4 1 103.64 124.53 7.89 o 4 4 1 913.21 839.37 38.24 o 5 4 1 155.41 139.56 11.17 o 6 4 1 214.88 224.04 16.37 o 7 4 1 86.65 111.06 12.58 o 8 4 1 105.24 101.51 16.49 o 9 4 1 122.29 127.02 21.74 o 10 4 1 27.48 31.68 13.21 o 11 4 1 8.74 14.77 13.70 o 12 4 1 33.58 7.62 28.01 o 13 4 1 0.14 33.83 31.35 o -13 5 1 51.46 89.81 29.92 o -12 5 1 125.76 105.85 22.99 o -11 5 1 534.04 534.71 45.30 o -10 5 1 419.88 421.66 39.35 o -9 5 1 200.58 185.18 19.12 o -8 5 1 676.78 607.62 32.41 o -7 5 1 1394.91 1215.28 50.12 o -6 5 1 1518.34 1454.68 58.52 o -5 5 1 808.96 778.21 35.74 o -4 5 1 64.79 52.63 5.54 o -3 5 1 880.25 779.90 31.59 o -2 5 1 11842.79 11333.78 426.89 o -1 5 1 6540.25 6472.79 244.19 o 0 5 1 57.77 56.05 5.69 o 1 5 1 1090.53 1054.22 41.65 o 2 5 1 2553.78 2291.01 88.24 o 3 5 1 59.34 70.72 6.09 o 4 5 1 559.74 540.01 23.80 o 5 5 1 2036.72 1896.64 82.39 o 6 5 1 1200.16 1097.51 55.73 o 7 5 1 612.79 542.10 35.28 o 8 5 1 71.22 68.15 10.46 o 9 5 1 7.18 16.51 11.03 o 10 5 1 349.67 385.42 31.16 o 11 5 1 307.29 301.40 33.75 o 12 5 1 43.31 26.92 21.08 o 13 5 1 48.80 85.95 27.65 o -13 6 1 3.84 22.94 30.98 o -12 6 1 11.66 8.62 18.46 o -11 6 1 15.27 23.87 17.41 o -10 6 1 54.42 37.26 13.24 o -9 6 1 0.26 -7.00 9.60 o -8 6 1 18.07 9.15 10.31 o -7 6 1 16.22 36.28 7.56 o -6 6 1 57.19 67.66 7.55 o -5 6 1 213.91 224.37 14.93 o -4 6 1 226.06 261.88 19.49 o -3 6 1 0.98 0.98 3.06 o -2 6 1 1506.70 1399.32 54.72 o -1 6 1 119.25 139.87 7.99 o 0 6 1 433.85 380.43 17.04 o 1 6 1 135.40 157.58 9.19 o 2 6 1 0.00 -4.72 3.15 o 3 6 1 74.70 72.51 6.39 o 4 6 1 14.98 15.43 4.43 o 5 6 1 57.38 85.31 9.00 o 6 6 1 24.25 15.74 6.70 o 7 6 1 184.32 143.07 20.40 o 8 6 1 297.12 271.58 20.23 o 9 6 1 19.22 24.57 14.00 o 10 6 1 9.96 14.83 13.29 o 11 6 1 38.90 66.10 19.85 o 12 6 1 49.60 30.48 30.13 o 13 6 1 1.30 -12.75 23.92 o -13 7 1 128.79 211.17 33.77 o -12 7 1 255.44 249.04 35.00 o -11 7 1 271.18 327.23 42.32 o -10 7 1 252.86 247.61 23.97 o -9 7 1 362.08 344.80 31.30 o -8 7 1 265.07 289.93 23.41 o -7 7 1 629.26 574.61 30.81 o -6 7 1 1573.54 1354.38 54.76 o -5 7 1 1553.44 1478.39 59.23 o -4 7 1 619.73 561.79 25.09 o -3 7 1 211.31 205.28 11.38 o -2 7 1 1001.45 998.98 39.96 o -1 7 1 1579.85 1491.94 58.56 o 0 7 1 143.06 168.27 10.65 o 1 7 1 24.28 30.27 5.72 o 2 7 1 20.90 15.59 5.32 o 3 7 1 242.20 254.43 13.79 o 4 7 1 329.49 337.36 17.45 o 5 7 1 468.64 451.55 25.21 o 6 7 1 376.70 386.92 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