#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/36/2203646.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_2203646_Fobs loop_ _publ_author_name 'Bian, He-Dong' 'Yang, Xiao-E' 'Yu, Qing' 'Liang, Hong' 'Wang, Hong-Gen' _publ_section_title ; {N,N'-Bis[(5-chloro-2-hydroxyphenyl)phenylmethylene]ethylendiaminato}nickel(II) ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m685 _journal_page_last m686 _journal_volume 60 _journal_year 2004 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 68.232 _cell_angle_beta 89.066 _cell_angle_gamma 85.532 _cell_length_a 10.1679 _cell_length_b 10.9447 _cell_length_c 11.4925 _exptl_crystal_F_000 560.00 _reflns_d_resolution_high 0.8406 _[local]_cod_data_source_file ng6023Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 040122F in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 270.77 _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 0 112.56 96.00 4.66 o 2 0 0 93.55 115.81 6.95 o 3 0 0 31.66 38.11 9.32 o 4 0 0 2661.43 3393.26 53.43 o 5 0 0 51.61 66.11 13.06 o 6 0 0 806.84 870.02 24.77 o 7 0 0 33.49 49.02 21.06 o 8 0 0 745.63 1054.98 56.59 o 9 0 0 76.52 131.63 35.33 o 10 0 0 607.16 763.76 51.35 o 11 0 0 6.47 -4.56 27.37 o 12 0 0 134.84 183.37 41.16 o -11 1 0 13.70 -0.87 30.58 o -10 1 0 238.10 203.66 36.21 o -9 1 0 0.57 27.28 31.35 o -8 1 0 21.07 -9.80 24.07 o -7 1 0 136.77 132.08 17.15 o -6 1 0 2085.26 2066.68 43.53 o -5 1 0 56.93 49.41 21.02 o -4 1 0 1742.20 1696.86 34.15 o -3 1 0 0.97 -14.05 9.37 o -2 1 0 2051.38 2010.36 41.64 o -1 1 0 1469.54 1389.59 34.56 o 1 1 0 114.45 110.56 6.02 o 2 1 0 1233.26 1250.29 31.55 o 3 1 0 809.65 783.76 28.15 o 4 1 0 1072.79 1050.80 35.63 o 5 1 0 428.04 403.33 26.79 o 6 1 0 1721.56 1646.15 55.43 o 7 1 0 224.33 227.63 29.32 o 8 1 0 895.61 942.57 53.58 o 9 1 0 202.53 238.21 34.17 o 10 1 0 553.31 461.09 44.56 o 11 1 0 291.11 318.88 42.81 o 12 1 0 199.14 224.53 44.36 o -11 2 0 22.78 21.16 32.71 o -10 2 0 153.48 154.05 34.46 o -9 2 0 63.07 61.54 32.32 o -8 2 0 185.04 146.29 38.63 o -7 2 0 29.90 26.99 16.63 o -6 2 0 600.99 601.18 24.15 o -5 2 0 150.76 150.00 15.34 o -4 2 0 643.35 628.98 21.17 o -3 2 0 245.67 218.85 13.78 o -2 2 0 181.19 160.67 11.41 o -1 2 0 5509.94 5639.69 119.69 o 0 2 0 31.21 36.22 9.71 o 1 2 0 5790.28 5829.65 84.32 o 2 2 0 2319.22 2318.02 30.79 o 3 2 0 100.96 90.37 14.66 o 4 2 0 173.84 217.05 19.32 o 5 2 0 462.41 468.08 28.05 o 6 2 0 211.16 225.89 25.34 o 7 2 0 191.53 199.19 36.30 o 8 2 0 69.48 24.85 28.15 o 9 2 0 241.88 233.56 33.68 o 10 2 0 77.73 71.15 33.98 o 11 2 0 429.99 498.95 50.38 o 12 2 0 99.99 82.03 38.93 o -11 3 0 44.68 17.67 33.98 o -10 3 0 230.89 273.06 37.28 o -9 3 0 15.04 5.63 29.22 o -8 3 0 199.48 173.36 23.66 o -7 3 0 15.81 -20.06 17.23 o -6 3 0 958.16 839.24 39.85 o -5 3 0 500.58 544.90 23.11 o -4 3 0 1647.16 1663.92 43.10 o -3 3 0 742.78 786.78 26.21 o -2 3 0 124.90 97.00 10.49 o -1 3 0 1612.81 1634.11 35.91 o 0 3 0 879.97 853.60 24.47 o 1 3 0 1960.09 2073.19 40.20 o 2 3 0 811.94 782.51 16.36 o 3 3 0 72.55 78.06 9.50 o 4 3 0 218.90 203.08 12.15 o 5 3 0 156.96 156.77 25.53 o 6 3 0 20.43 45.92 26.69 o 7 3 0 87.99 89.31 30.87 o 8 3 0 47.30 65.91 31.65 o 9 3 0 121.67 140.46 35.24 o 10 3 0 52.31 107.75 36.01 o 11 3 0 1.58 7.86 36.98 o -11 4 0 115.33 135.03 37.37 o -10 4 0 142.20 197.64 35.72 o -9 4 0 118.24 149.88 33.68 o -8 4 0 292.90 286.12 26.53 o -7 4 0 184.21 166.09 23.40 o -6 4 0 467.52 434.02 25.01 o -5 4 0 767.57 771.56 28.73 o -4 4 0 865.52 932.77 28.23 o -3 4 0 234.33 235.02 17.72 o -2 4 0 2.60 10.01 9.12 o -1 4 0 289.55 284.14 19.45 o 0 4 0 29.70 22.70 15.23 o 1 4 0 21.97 13.40 14.37 o 2 4 0 2033.45 2059.96 57.80 o 3 4 0 5347.81 5530.33 68.41 o 4 4 0 18.24 32.18 12.94 o 5 4 0 610.14 553.92 16.28 o 6 4 0 41.67 56.00 19.30 o 7 4 0 456.31 447.99 36.98 o 8 4 0 119.27 122.12 33.10 o 9 4 0 393.32 352.47 41.74 o 10 4 0 181.51 179.00 38.63 o 11 4 0 126.11 165.99 39.99 o -10 5 0 26.94 29.61 34.17 o -9 5 0 185.27 193.56 36.98 o -8 5 0 76.46 99.62 25.09 o -7 5 0 75.25 82.29 26.79 o -6 5 0 92.15 108.43 23.83 o -5 5 0 3497.84 3372.90 65.63 o -4 5 0 548.01 591.28 24.17 o -3 5 0 687.61 660.53 22.59 o -2 5 0 104.48 109.57 11.18 o -1 5 0 1931.28 1802.87 44.65 o 0 5 0 483.95 526.87 45.48 o 1 5 0 6480.02 6805.94 138.23 o 2 5 0 83.67 85.69 10.37 o 3 5 0 2458.19 2265.95 36.09 o 4 5 0 77.14 79.69 12.72 o 5 5 0 3002.91 2970.64 58.65 o 6 5 0 1.72 6.78 18.27 o 7 5 0 2113.87 2000.01 51.25 o 8 5 0 39.96 63.61 22.53 o 9 5 0 29.87 37.19 38.15 o 10 5 0 28.47 21.57 38.73 o 11 5 0 134.99 159.98 30.47 o -9 6 0 70.76 113.87 37.96 o -8 6 0 0.52 49.70 38.73 o -7 6 0 328.03 355.28 42.71 o -6 6 0 9.65 -27.76 30.29 o -5 6 0 1368.75 1279.99 65.52 o -4 6 0 0.37 -18.25 29.70 o -3 6 0 432.01 400.03 41.06 o -2 6 0 84.10 74.07 29.70 o -1 6 0 837.48 822.29 34.15 o 0 6 0 631.32 628.94 30.29 o 1 6 0 1470.45 1482.20 42.65 o 2 6 0 195.86 196.49 17.62 o 3 6 0 2066.36 1915.90 33.52 o 4 6 0 431.43 421.79 25.74 o 5 6 0 1365.71 1278.56 37.08 o 6 6 0 553.61 502.84 28.09 o 7 6 0 1913.93 1907.24 51.09 o 8 6 0 32.81 41.84 20.97 o 9 6 0 9.65 7.74 23.66 o 10 6 0 232.47 240.08 30.07 o -9 7 0 47.49 -12.13 45.14 o -8 7 0 0.20 -19.03 41.55 o -7 7 0 119.31 106.97 40.28 o -6 7 0 262.58 277.04 42.03 o -5 7 0 153.55 177.64 38.63 o -4 7 0 26.42 -4.56 33.88 o -3 7 0 1153.13 1180.69 65.04 o -2 7 0 1.42 -43.10 31.06 o -1 7 0 814.96 797.75 37.31 o 0 7 0 60.26 72.08 23.56 o 1 7 0 726.98 696.69 33.98 o 2 7 0 8.77 3.67 19.80 o 3 7 0 187.90 185.52 40.82 o 4 7 0 1.90 -6.90 18.56 o 5 7 0 262.57 264.62 40.28 o 6 7 0 635.44 653.48 30.19 o 7 7 0 497.84 491.86 29.36 o 8 7 0 333.40 325.37 30.00 o 9 7 0 176.86 198.10 27.89 o 10 7 0 248.11 319.03 32.59 o -8 8 0 0.01 -1.75 44.56 o -7 8 0 32.35 62.03 41.64 o -6 8 0 26.86 25.43 38.54 o -5 8 0 86.44 134.15 38.05 o -4 8 0 233.72 269.57 45.43 o -3 8 0 2857.08 2623.95 102.70 o -2 8 0 360.97 476.82 46.50 o -1 8 0 1676.83 1711.47 60.28 o 0 8 0 33.65 98.74 26.73 o 1 8 0 613.41 598.45 34.47 o 2 8 0 77.82 173.49 52.76 o 3 8 0 198.31 184.91 25.63 o 4 8 0 26.65 55.59 28.15 o 5 8 0 23.59 21.65 34.17 o 6 8 0 1.37 -25.43 32.62 o 7 8 0 207.95 150.27 39.51 o 8 8 0 93.36 93.67 36.50 o 9 8 0 143.80 141.53 41.35 o -7 9 0 104.60 79.70 48.73 o -6 9 0 0.26 18.83 43.59 o -5 9 0 103.07 92.32 44.17 o -4 9 0 8.00 -2.14 36.60 o -3 9 0 1943.04 2015.02 92.70 o -1 9 0 3.86 46.90 27.22 o 0 9 0 18.04 77.77 56.20 o 1 9 0 107.80 105.91 25.49 o 2 9 0 289.65 219.42 27.19 o 3 9 0 211.86 272.63 29.16 o 4 9 0 143.73 234.91 42.23 o 5 9 0 371.94 342.08 46.21 o 6 9 0 174.08 261.03 40.96 o 7 9 0 56.49 118.43 39.22 o 8 9 0 41.37 111.83 40.09 o -6 10 0 7.86 106.00 50.67 o -5 10 0 24.59 -9.03 44.46 o -4 10 0 139.32 154.15 48.44 o -3 10 0 29.65 36.50 36.01 o -2 10 0 57.17 120.37 41.35 o -1 10 0 136.86 138.23 39.22 o 0 10 0 312.42 287.71 33.98 o 1 10 0 2.30 2.43 26.05 o 2 10 0 547.33 468.15 35.35 o 3 10 0 1.65 25.36 26.79 o 5 10 0 40.58 30.67 36.60 o 6 10 0 271.37 256.17 46.01 o 7 10 0 27.34 86.49 43.49 o -4 11 0 64.78 62.61 48.24 o -3 11 0 0.88 86.78 47.95 o -2 11 0 56.73 89.11 46.98 o -1 11 0 2.43 14.85 42.71 o 0 11 0 104.67 122.05 33.54 o 1 11 0 10.85 -9.61 32.62 o 2 11 0 225.55 264.74 34.45 o 3 11 0 118.96 92.70 40.09 o 4 11 0 148.70 106.68 43.39 o 5 11 0 7.18 2.33 39.22 o 0 12 0 253.96 335.89 65.18 o 1 12 0 16.10 3.87 47.32 o 2 12 0 352.15 327.35 37.82 o -4 -11 1 56.53 60.48 42.71 o -3 -11 1 55.36 16.99 41.84 o -2 -11 1 311.66 322.41 40.87 o -1 -11 1 166.59 191.71 35.29 o 0 -11 1 177.34 177.97 34.96 o 1 -11 1 171.28 229.28 52.03 o 3 -11 1 0.30 -46.50 44.65 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1 588.05 590.74 57.81 o -1 -8 1 954.61 904.76 41.94 o 0 -8 1 96.70 127.48 31.16 o 1 -8 1 48.85 63.22 60.28 o 2 -8 1 315.37 292.19 45.82 o 3 -8 1 1324.68 1451.32 78.43 o 4 -8 1 1061.64 1127.20 72.03 o 5 -8 1 1.29 4.27 39.61 o 6 -8 1 9.28 19.80 40.67 o 7 -8 1 44.14 70.77 42.71 o 8 -8 1 3.24 42.23 46.89 o -10 -7 1 25.99 35.81 26.60 o -9 -7 1 97.04 136.89 33.59 o -8 -7 1 220.24 198.12 38.25 o -7 -7 1 204.49 153.76 36.89 o -6 -7 1 1.81 23.39 28.44 o -5 -7 1 345.30 374.60 44.56 o -4 -7 1 22.44 -6.32 19.07 o -3 -7 1 525.57 481.01 30.25 o -2 -7 1 8.84 2.86 24.07 o -1 -7 1 50.75 59.86 23.22 o 0 -7 1 52.78 45.07 24.69 o 1 -7 1 649.44 657.44 35.06 o 2 -7 1 43.55 48.83 36.11 o 3 -7 1 971.85 886.56 57.47 o 4 -7 1 7.64 -22.23 35.63 o 5 -7 1 322.76 308.40 46.21 o 6 -7 1 28.06 18.35 38.25 o 7 -7 1 130.73 130.76 41.55 o 8 -7 1 0.03 77.85 40.96 o -10 -6 1 6.21 1.33 24.16 o -9 -6 1 3.55 -32.72 28.93 o -8 -6 1 0.14 -13.15 20.59 o -7 -6 1 3.41 11.14 55.57 o -6 -6 1 354.93 328.86 25.29 o -5 -6 1 355.56 307.51 22.64 o -4 -6 1 184.22 210.13 15.95 o -3 -6 1 327.02 289.96 16.41 o -2 -6 1 44.07 27.64 12.77 o -1 -6 1 508.96 541.18 29.62 o 0 -6 1 1296.21 1416.52 44.10 o 1 -6 1 28.92 29.49 20.97 o 2 -6 1 190.34 175.51 37.37 o 3 -6 1 352.88 376.54 43.29 o 4 -6 1 358.69 286.85 41.64 o 5 -6 1 566.92 508.95 49.51 o 6 -6 1 22.03 -45.14 33.10 o 7 -6 1 207.95 217.34 42.52 o 8 -6 1 77.96 93.09 39.90 o 9 -6 1 112.58 187.35 45.92 o -11 -5 1 92.30 117.36 29.31 o -10 -5 1 72.66 48.60 26.69 o -9 -5 1 2.26 37.50 22.42 o -8 -5 1 17.59 11.78 44.02 o -7 -5 1 348.72 384.00 47.47 o -6 -5 1 54.29 69.80 19.40 o -5 -5 1 145.75 129.74 19.75 o -4 -5 1 168.93 170.77 14.49 o -3 -5 1 762.83 675.78 19.80 o -2 -5 1 1.41 -19.96 18.82 o -1 -5 1 3943.76 4174.95 154.78 o 0 -5 1 258.70 243.80 29.27 o 1 -5 1 104.67 93.06 18.04 o 2 -5 1 0.97 -9.49 10.62 o 3 -5 1 60.18 58.02 12.70 o 4 -5 1 165.79 154.79 17.93 o 5 -5 1 27.50 20.69 17.58 o 6 -5 1 665.43 602.39 28.85 o 7 -5 1 132.11 117.79 22.43 o 8 -5 1 377.58 412.84 27.84 o 9 -5 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77.52 o -1 -3 1 11733.36 11603.68 128.35 o 0 -3 1 2344.85 2181.87 86.78 o 1 -3 1 1161.83 1127.84 23.81 o 2 -3 1 220.85 196.42 14.17 o 3 -3 1 3160.09 3045.54 66.45 o 4 -3 1 1232.03 1187.49 31.34 o 5 -3 1 843.31 783.14 27.28 o 6 -3 1 711.72 698.11 28.44 o 7 -3 1 747.55 739.39 30.65 o 8 -3 1 334.32 355.14 24.99 o 9 -3 1 145.66 162.79 29.90 o 10 -3 1 40.77 98.04 36.79 o 11 -3 1 81.82 96.30 34.65 o -11 -2 1 48.35 52.32 35.33 o -10 -2 1 24.81 47.66 33.20 o -9 -2 1 68.67 30.58 30.38 o -8 -2 1 208.55 248.41 36.21 o -7 -2 1 593.86 629.61 42.23 o -6 -2 1 370.68 361.50 29.41 o -5 -2 1 1560.31 1496.56 49.99 o -4 -2 1 4400.97 4207.75 78.34 o -3 -2 1 3493.68 3390.36 59.29 o -2 -2 1 50.37 35.44 9.46 o -1 -2 1 432.40 412.66 12.64 o 0 -2 1 67.53 24.93 25.04 o 1 -2 1 1279.57 1246.79 44.36 o 2 -2 1 3492.61 3590.73 56.03 o 3 -2 1 2.41 -7.89 9.72 o 4 -2 1 3372.43 3306.06 57.58 o 5 -2 1 644.07 660.83 48.10 o 6 -2 1 1484.84 1349.37 36.44 o 7 -2 1 349.93 316.52 22.05 o 8 -2 1 573.49 559.74 27.83 o 9 -2 1 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