#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2203735.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_2203735_Fobs loop_ _publ_author_name 'Ma, Ji-Long' 'You, Zhong-Lu' 'Liu, Zhao-Di' 'Zhu, Hai-Liang' _publ_section_title ; [N,N'-Bis(2-hydroxynaphthylmethenylimino)-1,2-ethanediaminato]cobalt(II) ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m817 _journal_page_last m818 _journal_volume 60 _journal_year 2004 _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 99.210 _cell_angle_gamma 90.000 _cell_length_a 17.6670 _cell_length_b 8.1400 _cell_length_c 12.9920 _exptl_crystal_F_000 876.00 _reflns_d_resolution_high 0.8107 _[local]_cod_data_source_file ci6385Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' E in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 221.04 _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 0 796.11 870.00 20.69 o 3 0 0 12678.00 13986.85 102.23 o 4 0 0 404.51 412.23 22.54 o 5 0 0 3119.16 3257.51 61.84 o 6 0 0 303.05 289.13 22.25 o 7 0 0 3171.13 3332.00 73.74 o 8 0 0 221.23 293.82 28.55 o 9 0 0 105.57 166.96 24.62 o 10 0 0 12.91 23.98 15.89 o 11 0 0 38.44 35.02 16.93 o 12 0 0 255.00 208.63 32.02 o 13 0 0 597.49 548.04 64.84 o 14 0 0 566.59 547.00 73.97 o 15 0 0 1883.32 1677.76 118.13 o 16 0 0 1397.79 1243.69 107.20 o 17 0 0 46.69 21.50 32.31 o 18 0 0 90.27 107.55 48.83 o 19 0 0 163.81 145.64 52.07 o 20 0 0 133.73 190.43 59.41 o 21 0 0 209.85 201.98 57.45 o 1 1 0 721.80 800.89 11.77 o 2 1 0 359.88 377.27 13.00 o 3 1 0 2498.31 2780.58 29.67 o 4 1 0 7.60 13.50 5.10 o 5 1 0 1666.29 1753.51 72.82 o 6 1 0 477.85 481.64 42.91 o 7 1 0 5745.26 5972.56 82.99 o 8 1 0 177.81 305.44 23.62 o 9 1 0 201.32 382.16 26.04 o 10 1 0 2444.36 2459.65 63.98 o 11 1 0 502.27 494.90 24.68 o 12 1 0 2420.47 2525.95 71.66 o 13 1 0 2800.62 2797.18 78.70 o 14 1 0 1024.96 971.88 49.05 o 15 1 0 1212.39 1125.45 55.02 o 16 1 0 568.05 553.88 67.21 o 17 1 0 8.04 11.19 14.40 o 18 1 0 30.68 68.37 38.55 o 19 1 0 7.84 22.74 18.62 o 20 1 0 3.04 46.33 20.60 o 21 1 0 0.41 69.36 21.42 o 0 2 0 17149.31 19299.88 159.22 o 1 2 0 797.82 823.50 21.65 o 2 2 0 8832.73 9881.69 77.51 o 3 2 0 3260.20 3416.40 34.95 o 4 2 0 139.83 137.59 10.47 o 5 2 0 1004.42 980.06 23.73 o 6 2 0 732.96 720.51 21.35 o 7 2 0 989.77 941.98 33.95 o 8 2 0 36.40 26.35 11.08 o 9 2 0 149.32 149.50 20.61 o 10 2 0 17.86 23.50 10.04 o 11 2 0 7.16 8.43 9.03 o 12 2 0 24.05 29.98 14.12 o 13 2 0 91.36 77.41 20.14 o 14 2 0 74.73 90.78 22.54 o 15 2 0 36.48 46.69 17.26 o 16 2 0 139.87 167.85 28.97 o 17 2 0 45.07 74.84 20.37 o 18 2 0 140.83 163.26 29.38 o 19 2 0 71.04 101.82 23.20 o 20 2 0 28.72 76.45 24.21 o 21 2 0 77.03 90.27 27.88 o 1 3 0 7.65 14.39 4.88 o 2 3 0 184.18 184.34 9.79 o 3 3 0 159.02 167.38 9.88 o 4 3 0 152.62 158.19 10.40 o 5 3 0 1.12 4.17 4.70 o 6 3 0 54.15 46.54 8.70 o 7 3 0 13.33 21.82 7.14 o 8 3 0 78.65 76.90 10.45 o 9 3 0 10.91 7.70 7.60 o 10 3 0 71.21 76.97 14.70 o 11 3 0 0.99 2.27 8.45 o 12 3 0 3.29 0.86 9.07 o 13 3 0 213.97 197.81 27.94 o 14 3 0 16.29 24.06 14.09 o 15 3 0 1.22 4.46 12.85 o 16 3 0 0.01 18.91 24.13 o 17 3 0 23.40 19.12 14.88 o 18 3 0 0.00 32.72 14.48 o 19 3 0 9.41 48.21 17.61 o 20 3 0 0.27 43.66 19.54 o 0 4 0 95.49 106.56 13.34 o 1 4 0 423.48 407.79 14.74 o 2 4 0 2974.10 3028.72 75.17 o 3 4 0 1547.64 1577.22 27.86 o 4 4 0 338.26 350.69 15.01 o 5 4 0 1073.55 1126.28 25.71 o 6 4 0 188.41 184.01 13.34 o 7 4 0 149.00 169.04 13.24 o 8 4 0 27.21 32.52 8.32 o 9 4 0 14.18 16.52 9.43 o 10 4 0 0.86 4.44 8.71 o 11 4 0 96.65 109.83 19.22 o 12 4 0 87.97 82.25 17.45 o 13 4 0 159.20 161.73 23.38 o 14 4 0 38.05 53.39 17.90 o 15 4 0 27.46 39.90 15.90 o 16 4 0 50.84 65.88 17.94 o 17 4 0 122.76 131.78 25.49 o 18 4 0 138.86 180.70 35.20 o 19 4 0 54.95 76.14 20.06 o 1 5 0 111.56 138.04 11.75 o 2 5 0 9.44 5.06 5.86 o 3 5 0 953.51 878.23 23.65 o 4 5 0 3886.19 3939.86 75.37 o 5 5 0 2361.73 2314.77 39.80 o 6 5 0 2714.06 2541.10 57.71 o 7 5 0 2040.43 1940.97 38.62 o 8 5 0 2091.67 2036.15 66.46 o 9 5 0 1771.17 1696.89 50.78 o 10 5 0 1579.99 1447.24 48.32 o 11 5 0 2324.65 2283.67 61.86 o 12 5 0 306.82 321.97 29.19 o 13 5 0 271.07 277.05 28.91 o 14 5 0 2.66 27.73 12.92 o 15 5 0 128.61 185.87 29.00 o 16 5 0 95.75 130.72 24.79 o 17 5 0 190.67 241.93 32.82 o 18 5 0 51.07 93.74 18.72 o 0 6 0 414.94 428.76 41.96 o 1 6 0 532.56 515.37 28.42 o 2 6 0 209.61 217.49 22.43 o 3 6 0 675.19 694.10 32.65 o 4 6 0 4870.00 5129.88 124.11 o 5 6 0 3281.60 3090.47 81.32 o 6 6 0 365.17 340.02 34.81 o 7 6 0 461.89 443.39 37.73 o 8 6 0 135.05 148.08 35.86 o 9 6 0 72.10 113.04 33.94 o 10 6 0 6.05 9.30 22.76 o 11 6 0 143.19 149.27 38.03 o 12 6 0 57.34 64.96 29.31 o 13 6 0 59.46 82.17 33.20 o 14 6 0 6.74 43.19 24.04 o 15 6 0 49.13 48.83 36.87 o 16 6 0 233.77 268.68 67.33 o 17 6 0 207.85 281.33 69.41 o 1 7 0 35.22 52.21 23.32 o 2 7 0 14.65 10.18 22.08 o 3 7 0 56.89 83.46 22.60 o 4 7 0 739.16 738.61 45.11 o 5 7 0 512.80 590.34 97.96 o 6 7 0 241.34 270.18 34.05 o 7 7 0 339.45 425.47 53.79 o 8 7 0 498.43 524.05 67.01 o 9 7 0 443.63 481.31 58.79 o 10 7 0 455.34 521.44 62.03 o 11 7 0 1188.21 1123.23 78.54 o 12 7 0 70.97 105.73 35.19 o 13 7 0 121.73 134.90 34.77 o 14 7 0 85.83 109.82 42.39 o 15 7 0 70.34 88.83 37.10 o 0 8 0 56.26 46.12 33.23 o 1 8 0 74.31 96.52 29.26 o 2 8 0 112.62 101.52 41.61 o 3 8 0 115.85 106.56 29.79 o 4 8 0 133.07 131.55 26.94 o 5 8 0 54.75 98.05 23.34 o 6 8 0 27.32 30.70 25.15 o 7 8 0 51.26 49.47 25.83 o 8 8 0 27.68 52.62 28.10 o 9 8 0 17.07 31.52 22.26 o 10 8 0 15.98 45.74 22.47 o 11 8 0 0.01 44.37 23.43 o 12 8 0 11.30 39.61 22.11 o 13 8 0 6.16 49.67 45.08 o 1 9 0 2.23 32.43 20.19 o 2 9 0 28.11 56.14 23.55 o 3 9 0 28.52 51.96 23.17 o 4 9 0 20.97 50.84 20.88 o 5 9 0 26.86 74.81 24.45 o 6 9 0 15.30 16.30 27.86 o 7 9 0 1.00 25.26 25.26 o 8 9 0 36.57 75.79 28.41 o 9 9 0 65.60 80.09 30.73 o 0 10 0 35.25 86.98 42.82 o 1 10 0 290.30 284.23 49.69 o -21 1 1 38.31 79.27 30.41 o -20 1 1 23.32 27.58 38.55 o -19 1 1 38.86 48.88 18.70 o -18 1 1 55.57 74.73 20.90 o -17 1 1 66.00 87.78 23.06 o -16 1 1 4.75 24.06 16.69 o -15 1 1 0.50 4.89 13.26 o -14 1 1 17.91 23.42 17.51 o -13 1 1 10.31 5.55 12.93 o -12 1 1 50.23 34.74 15.06 o -11 1 1 635.17 681.76 27.32 o -10 1 1 225.63 229.17 17.61 o -9 1 1 1708.11 2264.25 60.16 o -8 1 1 59.24 38.65 9.17 o -7 1 1 2005.07 2154.70 39.60 o -6 1 1 259.68 253.03 14.52 o -5 1 1 1769.11 1783.76 31.56 o -4 1 1 710.51 720.55 19.30 o -3 1 1 897.04 903.80 25.50 o -2 1 1 22.81 21.98 4.67 o -1 1 1 8058.64 9637.05 116.46 o 0 1 1 20472.71 23568.51 387.39 o 1 1 1 572.66 627.45 24.29 o 2 1 1 346.93 362.63 11.74 o 3 1 1 143.62 153.73 16.45 o 4 1 1 86.32 104.66 11.87 o 5 1 1 357.56 334.98 18.82 o 6 1 1 190.45 194.95 17.72 o 7 1 1 7.29 5.40 7.97 o 8 1 1 2159.84 2692.93 61.53 o 9 1 1 645.52 723.73 35.11 o 10 1 1 558.99 591.43 33.88 o 11 1 1 654.36 610.38 36.15 o 12 1 1 678.16 731.58 41.12 o 13 1 1 495.56 458.26 36.28 o 14 1 1 717.91 700.58 43.35 o 15 1 1 1337.98 1243.88 72.06 o 16 1 1 330.57 326.56 46.52 o 17 1 1 1.11 9.97 18.96 o 18 1 1 67.58 103.89 28.12 o 19 1 1 44.90 46.62 21.23 o 20 1 1 42.02 54.90 40.89 o 21 1 1 35.53 42.58 23.80 o -21 2 1 26.15 106.18 20.35 o -20 2 1 22.29 64.13 18.52 o -19 2 1 102.50 123.41 25.70 o -18 2 1 32.76 65.91 22.51 o -17 2 1 113.04 168.18 30.13 o -16 2 1 1274.30 1242.91 59.38 o -15 2 1 1380.59 1332.95 59.35 o -14 2 1 2038.90 1961.09 100.79 o -13 2 1 1852.08 1778.27 63.63 o -12 2 1 2887.24 2851.90 102.70 o -11 2 1 3169.84 3174.11 183.22 o -10 2 1 1835.07 1884.40 46.96 o -9 2 1 1187.60 1187.61 35.93 o -8 2 1 1196.87 1119.65 33.10 o -7 2 1 2104.09 2099.41 32.52 o -6 2 1 784.05 826.58 24.45 o -5 2 1 589.66 605.66 17.44 o -4 2 1 338.06 365.28 13.21 o -3 2 1 3999.47 4608.90 104.95 o -2 2 1 328.87 328.24 10.61 o -1 2 1 12384.72 14544.17 112.40 o 0 2 1 32199.93 37560.74 183.33 o 1 2 1 356.24 365.73 12.64 o 2 2 1 4662.70 5134.60 52.50 o 3 2 1 787.85 831.91 18.55 o 4 2 1 1447.72 1536.22 29.52 o 5 2 1 1548.59 1570.61 41.19 o 6 2 1 2302.15 2403.71 40.62 o 7 2 1 4263.29 4169.50 90.62 o 8 2 1 287.62 237.49 22.91 o 9 2 1 1508.76 1392.64 58.16 o 10 2 1 2468.88 2416.24 65.65 o 11 2 1 2949.56 2854.08 74.18 o 12 2 1 1262.54 1192.42 70.13 o 13 2 1 354.38 378.65 35.34 o 14 2 1 623.93 567.01 40.75 o 15 2 1 151.22 161.95 41.80 o 16 2 1 105.25 102.23 23.47 o 17 2 1 46.37 61.86 20.03 o 18 2 1 0.12 25.22 16.34 o 19 2 1 0.85 27.99 15.94 o 20 2 1 35.05 71.58 22.40 o -20 3 1 59.82 135.52 23.58 o -19 3 1 187.88 262.17 36.39 o -18 3 1 150.98 158.74 28.10 o -17 3 1 142.26 144.87 27.84 o -16 3 1 183.24 224.06 31.88 o -15 3 1 241.32 231.36 31.16 o -14 3 1 32.50 44.88 16.34 o -13 3 1 76.64 77.97 20.33 o -12 3 1 8.97 6.39 9.70 o -11 3 1 14.24 8.67 8.85 o -10 3 1 521.08 494.99 26.43 o -9 3 1 1197.55 1190.68 38.16 o -8 3 1 2054.63 2085.55 38.00 o -7 3 1 4526.76 4720.02 55.52 o -6 3 1 3345.14 3288.12 45.40 o -5 3 1 6791.37 7039.95 91.74 o -4 3 1 5639.54 6017.44 48.56 o -3 3 1 3549.35 3584.67 35.77 o -2 3 1 3026.18 3078.91 38.95 o -1 3 1 5126.30 5648.45 43.95 o 0 3 1 5419.97 6211.00 101.74 o 1 3 1 1131.55 1220.43 21.64 o 2 3 1 294.12 292.14 13.69 o 3 3 1 195.30 195.54 14.73 o 4 3 1 3048.02 3334.63 57.23 o 5 3 1 567.27 591.99 19.38 o 6 3 1 73.88 72.27 10.99 o 7 3 1 45.67 43.19 9.55 o 8 3 1 15.13 10.90 7.24 o 9 3 1 381.12 378.00 28.56 o 10 3 1 100.54 110.30 19.91 o 11 3 1 336.12 344.53 31.81 o 12 3 1 691.73 631.64 39.27 o 13 3 1 489.64 503.56 40.73 o 14 3 1 636.60 607.02 40.73 o 15 3 1 336.02 350.38 37.50 o 16 3 1 558.69 520.67 44.84 o 17 3 1 368.27 381.83 40.92 o 18 3 1 488.14 556.47 49.74 o 19 3 1 203.85 202.58 41.05 o 20 3 1 127.13 166.78 34.02 o -19 4 1 180.35 250.43 44.80 o -18 4 1 253.75 264.32 36.11 o -17 4 1 473.27 470.82 51.45 o -16 4 1 390.60 399.82 40.94 o -15 4 1 386.62 417.50 44.74 o -14 4 1 240.48 241.98 31.35 o -13 4 1 351.05 350.98 29.61 o -12 4 1 1499.85 1399.50 58.65 o -11 4 1 2855.08 2723.97 64.68 o -10 4 1 728.38 719.23 38.16 o -9 4 1 1212.21 1282.04 47.08 o -8 4 1 835.45 809.66 23.81 o -7 4 1 832.78 808.28 22.80 o -6 4 1 188.02 185.39 12.95 o -5 4 1 76.06 79.61 9.35 o -4 4 1 38.85 43.13 7.46 o -3 4 1 88.98 92.51 9.00 o -2 4 1 64.77 59.62 7.70 o -1 4 1 163.62 159.98 10.52 o 0 4 1 7.98 11.29 5.85 o 1 4 1 53.55 53.19 7.52 o 2 4 1 64.39 49.03 7.86 o 3 4 1 350.17 320.13 15.21 o 4 4 1 10255.43 11493.23 84.99 o 5 4 1 4623.75 4738.06 56.79 o 6 4 1 3090.90 2870.58 46.00 o 7 4 1 3535.11 3425.89 52.04 o 8 4 1 2171.78 2043.49 40.98 o 9 4 1 2244.89 2179.25 62.59 o 10 4 1 1034.32 941.65 43.93 o 11 4 1 3053.63 2975.15 139.25 o 12 4 1 280.03 296.61 27.71 o 13 4 1 6.97 18.47 11.29 o 14 4 1 469.21 475.95 49.92 o 15 4 1 160.94 171.58 31.38 o 16 4 1 44.69 55.05 15.94 o 17 4 1 0.08 32.27 13.15 o 18 4 1 8.65 45.94 15.42 o 19 4 1 4.25 49.68 14.23 o -18 5 1 24.59 95.22 51.64 o -17 5 1 26.00 77.51 25.09 o -16 5 1 9.73 34.40 22.28 o -15 5 1 0.06 10.35 17.76 o -14 5 1 25.53 39.43 20.84 o -13 5 1 596.23 575.21 43.59 o -12 5 1 32.91 51.63 18.97 o -11 5 1 442.30 459.07 39.78 o -10 5 1 0.26 14.10 14.21 o -9 5 1 48.60 49.47 18.77 o -8 5 1 84.56 86.07 20.34 o -7 5 1 235.34 246.47 22.94 o -6 5 1 13.25 8.65 9.90 o -5 5 1 2212.31 2340.09 44.90 o -4 5 1 2427.04 2501.32 49.55 o -3 5 1 153.46 168.92 15.14 o -2 5 1 125.50 121.16 13.61 o -1 5 1 170.35 176.74 15.33 o 0 5 1 4.32 4.40 7.31 o 1 5 1 371.84 349.95 19.52 o 2 5 1 67.35 69.13 11.55 o 3 5 1 104.05 93.13 12.80 o 4 5 1 219.95 227.21 17.97 o 5 5 1 12.10 24.19 11.18 o 6 5 1 9.83 13.60 8.55 o 7 5 1 7.23 7.97 7.63 o 8 5 1 2.19 11.85 8.58 o 9 5 1 36.07 32.69 11.74 o 10 5 1 142.06 140.75 21.39 o 11 5 1 1615.60 1525.20 80.80 o 12 5 1 6.90 24.06 11.06 o 13 5 1 988.30 940.30 43.37 o 14 5 1 127.28 142.03 26.21 o 15 5 1 19.21 29.81 15.32 o 16 5 1 26.13 44.53 19.32 o 17 5 1 39.19 69.05 25.39 o 18 5 1 56.77 74.00 21.77 o -17 6 1 5.67 16.93 24.85 o -16 6 1 0.04 58.72 34.27 o -15 6 1 30.69 50.80 35.66 o -14 6 1 27.89 30.29 21.39 o -13 6 1 198.16 205.76 43.39 o -12 6 1 73.46 58.48 30.07 o -11 6 1 11.81 7.78 21.02 o -10 6 1 164.36 161.73 36.43 o -9 6 1 15.27 11.52 21.64 o -8 6 1 11.74 34.97 23.41 o -7 6 1 9.59 13.81 15.39 o -6 6 1 8.32 9.63 14.53 o -5 6 1 153.40 174.09 27.16 o -4 6 1 139.14 124.56 23.49 o -3 6 1 125.44 152.21 24.50 o -2 6 1 30.50 36.00 15.64 o -1 6 1 59.13 70.21 15.38 o 0 6 1 11.07 21.31 11.05 o 1 6 1 0.36 22.35 10.02 o 2 6 1 4.08 9.84 9.83 o 3 6 1 159.61 178.82 21.12 o 4 6 1 56.11 64.95 15.93 o 5 6 1 28.54 49.55 14.32 o 6 6 1 19.69 28.85 14.79 o 7 6 1 0.48 -4.31 13.47 o 8 6 1 0.14 6.45 19.41 o 9 6 1 24.83 38.23 23.81 o 10 6 1 5.40 20.10 22.99 o 11 6 1 119.32 95.28 34.42 o 12 6 1 278.63 364.35 54.60 o 13 6 1 4.15 11.53 24.91 o 14 6 1 19.33 30.16 24.64 o 15 6 1 3.04 39.59 34.39 o 16 6 1 11.16 21.50 25.66 o -15 7 1 0.99 35.54 32.31 o -14 7 1 175.63 214.36 43.54 o -13 7 1 117.82 177.80 40.57 o -12 7 1 316.40 303.18 51.20 o -11 7 1 238.58 241.08 46.57 o -10 7 1 238.56 227.51 45.62 o -9 7 1 230.15 209.88 43.82 o -8 7 1 410.73 388.94 53.84 o -7 7 1 417.27 425.47 54.34 o -6 7 1 973.64 893.84 60.25 o -5 7 1 1432.26 1323.50 149.31 o -4 7 1 1064.12 1028.88 52.07 o -3 7 1 423.58 365.62 42.39 o -2 7 1 44.30 44.35 31.27 o -1 7 1 182.35 236.41 31.39 o 0 7 1 191.27 188.50 28.70 o 1 7 1 38.24 44.31 16.95 o 2 7 1 276.01 306.72 44.47 o 3 7 1 28.50 63.50 19.16 o 4 7 1 2.78 12.42 14.41 o 5 7 1 107.79 128.15 46.70 o 6 7 1 7.30 23.47 14.77 o 7 7 1 9.08 15.95 22.08 o 8 7 1 11.94 41.42 24.48 o 9 7 1 0.24 3.76 18.85 o 10 7 1 176.29 196.95 44.34 o 11 7 1 79.50 82.50 31.90 o 12 7 1 126.61 165.00 41.15 o 13 7 1 42.53 73.51 29.07 o 14 7 1 11.17 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