#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/39/2203914.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_2203914_Fobs loop_ _publ_author_name 'Li, Su-Yue' 'You, Zhong-Lu' 'Chen, Bo' 'Lin, Yong-Shan' 'Xiong, Zhong-Duo' 'Zhu, Hai-Liang' _publ_section_title ; trans-Bis{1-[3-(cyclohexylamino)propyliminomethyl]-2-naphtholato-\k^3^O,N,N'}cobalt(III) perchlorate ; _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m999 _journal_page_last m1001 _journal_volume 60 _journal_year 2004 _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 107.640 _cell_angle_gamma 90.000 _cell_length_a 12.1670 _cell_length_b 17.1950 _cell_length_c 19.1280 _exptl_crystal_F_000 1640.00 _reflns_d_resolution_high 0.7965 _[local]_cod_data_source_file lh6230Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' I P2(1)/n R = 0.11' _shelx_refln_list_code 4 _shelx_f_calc_maximum 263.20 _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 4 0 0 1624.66 1571.26 65.37 o 6 0 0 1716.94 1691.99 74.51 o 8 0 0 7514.49 6226.19 173.93 o 10 0 0 394.80 494.24 72.86 o 12 0 0 918.25 705.15 171.50 o 14 0 0 27.60 64.68 64.65 o 4 1 0 4459.29 3852.71 79.33 o 5 1 0 36.78 29.67 9.60 o 6 1 0 6053.81 6997.75 120.40 o 7 1 0 7571.49 7512.20 120.45 o 8 1 0 13.57 13.59 21.43 o 9 1 0 4312.79 3770.08 93.68 o 10 1 0 7.85 59.01 27.38 o 11 1 0 1653.82 1500.79 92.92 o 12 1 0 3.54 25.56 33.85 o 13 1 0 461.23 549.28 69.35 o 0 2 0 40624.38 46892.42 831.88 o 4 2 0 10599.69 11455.05 143.46 o 5 2 0 198.09 231.78 18.15 o 6 2 0 420.10 325.89 22.14 o 7 2 0 666.11 856.64 34.26 o 8 2 0 5230.94 4675.62 112.32 o 9 2 0 270.73 314.01 38.69 o 10 2 0 737.40 628.61 53.31 o 11 2 0 0.85 6.37 40.92 o 12 2 0 1067.82 893.49 79.08 o 13 2 0 3.08 85.24 39.86 o 14 2 0 221.30 253.67 50.18 o 2 3 0 12817.02 14515.83 169.52 o 3 3 0 14294.25 17227.34 329.76 o 4 3 0 106.21 125.50 14.84 o 6 3 0 2460.72 2351.18 50.29 o 7 3 0 1529.72 1571.04 45.11 o 8 3 0 175.33 198.36 28.60 o 9 3 0 1810.40 1702.19 76.07 o 10 3 0 236.33 166.54 52.19 o 11 3 0 233.21 162.65 49.77 o 12 3 0 13.17 45.06 35.80 o 13 3 0 334.49 395.73 60.02 o 14 3 0 0.07 64.67 39.14 o 0 4 0 1507.17 1477.52 38.61 o 2 4 0 8296.14 9239.28 115.35 o 3 4 0 1126.44 1482.50 32.80 o 4 4 0 302.14 311.70 21.21 o 5 4 0 30.43 22.39 12.48 o 6 4 0 929.32 867.11 36.97 o 7 4 0 216.47 231.03 22.47 o 8 4 0 2529.02 2391.86 63.12 o 9 4 0 1338.11 1103.98 81.95 o 10 4 0 525.46 496.76 49.92 o 11 4 0 25.04 -0.48 37.42 o 12 4 0 661.67 639.85 68.65 o 13 4 0 11.20 25.36 38.00 o 14 4 0 341.25 360.49 68.40 o 1 5 0 5695.56 6269.10 83.25 o 2 5 0 372.07 326.50 18.12 o 3 5 0 17905.50 17422.90 208.83 o 4 5 0 2551.18 3102.51 59.74 o 5 5 0 3815.41 4367.08 78.44 o 6 5 0 542.69 634.49 30.83 o 7 5 0 1635.89 1446.43 46.69 o 8 5 0 1068.70 897.45 43.92 o 9 5 0 13.22 7.14 25.49 o 10 5 0 176.08 179.50 34.87 o 11 5 0 180.14 261.75 41.57 o 12 5 0 48.90 66.22 32.69 o 13 5 0 121.04 272.73 61.43 o 14 5 0 6.25 94.12 51.95 o 0 6 0 1423.62 1994.16 53.07 o 2 6 0 1938.10 1442.15 38.40 o 3 6 0 1912.90 1558.74 35.78 o 4 6 0 2815.66 2895.72 55.15 o 5 6 0 1644.51 1716.31 46.41 o 6 6 0 3511.64 3456.32 68.38 o 7 6 0 226.14 363.86 29.87 o 8 6 0 2090.48 2012.83 69.55 o 9 6 0 184.85 196.65 41.12 o 10 6 0 575.76 687.33 57.38 o 11 6 0 28.52 50.13 34.37 o 12 6 0 120.30 229.94 44.95 o 1 7 0 510.56 581.91 21.70 o 2 7 0 1434.01 1341.52 33.61 o 3 7 0 2190.46 2564.76 52.61 o 4 7 0 196.62 280.38 20.75 o 5 7 0 577.34 498.33 28.28 o 6 7 0 398.79 336.80 25.40 o 7 7 0 5799.40 5052.50 96.01 o 8 7 0 60.62 93.75 24.78 o 9 7 0 1385.40 1217.50 93.41 o 10 7 0 13.81 72.47 43.44 o 11 7 0 519.56 566.51 65.71 o 12 7 0 61.57 108.61 37.63 o 13 7 0 341.32 339.94 60.83 o 1 8 0 1190.01 1312.30 32.60 o 2 8 0 7417.76 7572.10 128.11 o 3 8 0 47.19 20.63 10.67 o 4 8 0 8525.70 7968.16 116.17 o 5 8 0 232.51 290.82 24.07 o 6 8 0 10470.23 9485.52 150.43 o 7 8 0 3.54 43.35 21.68 o 8 8 0 531.65 564.25 50.37 o 9 8 0 4.80 20.67 29.98 o 10 8 0 465.80 545.19 92.92 o 11 8 0 64.31 51.84 40.44 o 12 8 0 131.06 165.85 44.77 o 13 8 0 47.58 102.91 61.20 o 2 9 0 561.93 570.30 25.07 o 3 9 0 1004.18 1203.24 35.38 o 4 9 0 706.15 863.34 40.10 o 5 9 0 3485.36 3257.96 84.79 o 6 9 0 204.13 171.77 27.17 o 7 9 0 3598.39 3710.82 104.35 o 8 9 0 82.18 65.92 28.60 o 9 9 0 575.29 522.31 59.30 o 10 9 0 180.72 249.54 46.86 o 11 9 0 788.51 673.06 71.38 o 12 9 0 47.99 87.91 37.25 o 13 9 0 391.10 289.64 55.31 o 0 10 0 9936.13 10509.78 201.54 o 1 10 0 564.44 484.62 23.71 o 2 10 0 2947.64 2391.35 74.67 o 3 10 0 25.94 40.60 17.52 o 4 10 0 1970.12 1782.08 60.00 o 5 10 0 151.91 181.19 26.91 o 6 10 0 8841.06 7499.51 137.25 o 7 10 0 2938.62 2401.15 76.87 o 8 10 0 1102.97 965.90 64.35 o 9 10 0 32.76 60.53 32.67 o 10 10 0 616.73 633.12 67.32 o 11 10 0 2.98 9.45 35.39 o 12 10 0 176.68 263.03 65.12 o 1 11 0 4112.17 4056.02 82.34 o 2 11 0 100.41 145.10 24.74 o 3 11 0 5487.49 4834.71 122.68 o 4 11 0 201.87 247.42 29.57 o 5 11 0 4418.17 3977.77 89.88 o 6 11 0 51.28 52.54 26.18 o 7 11 0 2614.37 2254.19 77.25 o 8 11 0 19.21 79.94 38.18 o 9 11 0 173.20 224.65 44.95 o 10 11 0 0.37 43.66 37.40 o 11 11 0 57.16 161.41 46.56 o 12 11 0 77.85 140.47 46.44 o 0 12 0 293.47 267.78 101.35 o 1 12 0 474.02 673.33 45.05 o 2 12 0 1466.83 1582.09 64.03 o 3 12 0 128.46 171.86 35.96 o 4 12 0 1799.24 1801.42 61.48 o 5 12 0 346.30 317.18 39.06 o 6 12 0 1106.22 1132.14 61.51 o 7 12 0 73.43 40.59 25.21 o 8 12 0 332.17 328.57 43.19 o 9 12 0 50.03 110.65 38.23 o 10 12 0 439.16 520.29 63.65 o 11 12 0 19.20 81.09 39.46 o 12 12 0 48.87 159.66 48.99 o 1 13 0 3821.84 3137.56 86.39 o 2 13 0 909.53 829.39 51.86 o 3 13 0 3285.58 3267.88 137.01 o 4 13 0 24.32 78.90 24.19 o 5 13 0 1426.13 1487.95 68.47 o 6 13 0 119.97 105.01 28.80 o 7 13 0 502.60 563.72 49.88 o 8 13 0 0.26 76.93 41.30 o 9 13 0 185.45 174.58 55.63 o 10 13 0 0.49 31.63 48.14 o 11 13 0 132.06 134.84 46.38 o 0 14 0 471.54 335.31 77.85 o 1 14 0 237.50 319.28 38.26 o 2 14 0 209.54 332.58 39.34 o 3 14 0 99.45 61.81 27.33 o 4 14 0 723.56 867.02 60.19 o 5 14 0 460.20 500.34 66.56 o 6 14 0 289.14 317.51 42.23 o 7 14 0 53.83 87.39 29.52 o 8 14 0 302.50 325.50 45.23 o 9 14 0 67.00 32.76 35.65 o 10 14 0 180.39 241.54 49.65 o 11 14 0 0.37 128.82 54.96 o 1 15 0 8.52 48.27 27.30 o 2 15 0 981.67 864.37 57.68 o 3 15 0 143.58 163.23 48.76 o 4 15 0 125.09 120.03 30.05 o 5 15 0 8.07 22.38 35.23 o 6 15 0 86.39 63.10 34.12 o 7 15 0 350.82 310.65 46.28 o 8 15 0 69.71 112.81 37.44 o 9 15 0 152.62 160.83 77.91 o 10 15 0 0.63 58.67 48.13 o 0 16 0 1656.36 1692.62 109.19 o 1 16 0 317.04 323.03 40.85 o 2 16 0 1466.32 1299.18 68.92 o 3 16 0 125.79 120.34 38.99 o 4 16 0 369.38 456.33 52.64 o 5 16 0 4.90 87.48 35.63 o 6 16 0 223.27 400.08 54.33 o 7 16 0 105.20 118.82 42.74 o 8 16 0 120.76 115.35 53.85 o 1 17 0 174.68 179.20 36.81 o 2 17 0 34.94 89.37 31.56 o 3 17 0 225.18 240.22 38.24 o 4 17 0 26.93 66.62 37.00 o 5 17 0 318.62 411.88 108.36 o 6 17 0 92.05 91.99 44.03 o 7 17 0 502.19 537.18 104.69 o 8 17 0 151.14 258.19 77.22 o 0 18 0 159.21 229.67 56.00 o 1 18 0 200.29 127.10 37.83 o 2 18 0 562.51 458.65 56.66 o 3 18 0 84.34 98.69 40.91 o 4 18 0 261.26 309.23 55.81 o 5 18 0 7.44 81.07 41.36 o 6 18 0 786.74 712.32 76.59 o 7 18 0 43.56 75.68 53.54 o 8 18 0 37.47 114.73 57.58 o 1 19 0 758.84 714.01 75.09 o 2 19 0 7.61 32.20 61.45 o 3 19 0 599.80 642.52 88.93 o 4 19 0 107.15 109.30 59.87 o 5 19 0 523.65 517.31 67.71 o 6 19 0 21.56 106.94 47.83 o 0 20 0 50.59 103.89 64.59 o 1 20 0 0.85 37.34 42.58 o 2 20 0 282.09 199.55 59.60 o 3 20 0 9.19 67.85 53.02 o 4 20 0 250.10 355.92 70.03 o 5 20 0 0.03 94.70 57.56 o 1 21 0 314.21 345.54 65.38 o 2 21 0 0.36 21.40 69.67 o 3 21 0 239.42 278.39 66.35 o -13 0 1 236.32 301.02 72.04 o -11 0 1 123.10 135.17 56.33 o -9 0 1 89.94 38.42 33.33 o -7 0 1 555.13 681.44 46.69 o -5 0 1 6652.62 5659.76 245.11 o -3 0 1 69275.86 79373.48 1216.84 o 1 0 1 23393.42 21242.36 384.87 o 3 0 1 9370.85 12266.40 208.90 o 5 0 1 18.53 29.57 22.66 o 7 0 1 870.25 947.51 52.35 o 9 0 1 519.52 563.28 67.78 o 11 0 1 210.47 235.72 60.20 o 13 0 1 8.89 135.86 56.70 o -14 1 1 62.02 127.56 46.46 o -13 1 1 19.08 62.54 52.91 o -12 1 1 57.18 55.26 35.79 o -11 1 1 36.68 52.53 27.08 o -10 1 1 84.46 76.76 24.60 o -9 1 1 398.04 492.64 45.59 o -8 1 1 439.88 468.46 36.27 o -7 1 1 406.09 369.42 28.00 o -6 1 1 4275.92 4696.70 80.42 o -5 1 1 1706.21 2156.83 50.41 o -4 1 1 2683.56 3049.83 59.02 o -1 1 1 1159.59 797.91 33.35 o 1 1 1 6218.38 6965.10 232.48 o 2 1 1 2280.53 2293.62 74.19 o 4 1 1 169.70 233.01 21.89 o 5 1 1 22.18 -1.14 10.62 o 6 1 1 226.10 218.13 19.83 o 8 1 1 63.38 117.33 22.74 o 9 1 1 2.62 48.04 23.25 o 10 1 1 0.44 53.94 31.90 o 11 1 1 8.93 61.73 34.31 o 12 1 1 192.95 205.55 45.40 o 13 1 1 0.88 116.91 41.87 o 14 1 1 6.39 116.76 44.51 o -14 2 1 2.90 48.65 38.59 o -13 2 1 48.69 54.35 35.58 o -12 2 1 25.36 -22.82 33.99 o -11 2 1 301.34 374.22 53.51 o -10 2 1 4.13 25.37 23.16 o -9 2 1 0.57 3.20 21.81 o -8 2 1 40.86 40.20 22.02 o -7 2 1 1560.59 1603.18 42.02 o -6 2 1 3613.62 4270.32 71.47 o -5 2 1 68.44 55.98 12.34 o -3 2 1 2647.15 2788.21 47.61 o -2 2 1 14560.67 18983.13 247.27 o 0 2 1 2196.05 1763.62 34.02 o 2 2 1 4171.65 3887.84 58.39 o 4 2 1 548.52 854.43 32.13 o 5 2 1 81.29 121.98 19.47 o 6 2 1 3.34 -0.42 11.57 o 7 2 1 249.68 224.14 20.91 o 8 2 1 103.23 78.16 20.93 o 9 2 1 81.15 78.46 29.69 o 10 2 1 544.22 544.92 51.10 o 11 2 1 156.36 114.27 36.18 o 12 2 1 106.03 86.11 38.32 o 13 2 1 0.37 48.84 36.62 o 14 2 1 29.73 80.31 41.99 o -14 3 1 155.74 155.92 46.60 o -13 3 1 16.01 53.90 37.87 o -12 3 1 137.45 112.07 34.28 o -11 3 1 168.99 230.67 38.59 o -10 3 1 198.86 270.74 39.38 o -9 3 1 487.77 478.93 41.45 o -8 3 1 117.48 126.96 25.95 o -7 3 1 334.57 455.57 26.70 o -6 3 1 413.49 315.79 22.08 o -5 3 1 1476.58 1453.94 35.38 o -4 3 1 3935.67 3811.86 60.96 o -3 3 1 4072.93 4438.93 69.14 o -2 3 1 15511.04 15651.99 208.45 o -1 3 1 33711.11 39463.20 501.61 o 0 3 1 18.56 11.64 6.13 o 1 3 1 6174.92 6852.08 125.28 o 2 3 1 371.09 446.69 25.83 o 3 3 1 3757.00 4484.90 76.60 o 5 3 1 1190.88 1436.21 42.36 o 6 3 1 431.92 300.57 22.64 o 7 3 1 283.38 303.22 30.66 o 8 3 1 2714.56 2515.79 69.64 o 9 3 1 25.50 47.93 24.22 o 10 3 1 28.00 19.63 37.80 o 11 3 1 115.34 161.11 39.68 o 12 3 1 21.32 68.07 47.27 o 13 3 1 5.20 71.46 53.07 o 14 3 1 3.87 36.51 41.95 o -14 4 1 5.82 116.57 53.07 o -13 4 1 134.42 107.87 41.36 o -12 4 1 39.31 127.82 35.96 o -11 4 1 388.43 369.01 48.53 o -10 4 1 64.02 48.04 28.98 o -9 4 1 1.78 5.11 23.56 o -8 4 1 5.82 17.26 20.06 o -7 4 1 781.71 737.42 33.52 o -6 4 1 2666.36 2425.53 64.12 o -5 4 1 7012.39 6894.94 100.11 o -4 4 1 466.41 533.92 23.09 o -3 4 1 4299.73 4740.53 90.27 o -1 4 1 5437.28 6720.74 101.67 o 1 4 1 1785.96 2001.78 34.78 o 3 4 1 1063.49 1113.39 35.85 o 4 4 1 30.52 7.82 8.61 o 5 4 1 1268.72 1371.06 39.40 o 6 4 1 1782.20 1796.62 45.13 o 7 4 1 713.89 722.62 34.50 o 8 4 1 259.59 217.17 30.04 o 9 4 1 25.70 42.66 28.43 o 10 4 1 13.05 -3.61 23.29 o 11 4 1 48.62 87.14 28.54 o 12 4 1 48.91 136.78 41.52 o 13 4 1 233.63 318.44 68.50 o 14 4 1 23.91 84.74 51.78 o -14 5 1 4.50 91.91 51.68 o -13 5 1 2.87 128.72 61.59 o -12 5 1 561.60 519.13 55.33 o -11 5 1 67.36 64.10 29.99 o -10 5 1 466.03 373.23 45.58 o -9 5 1 400.30 393.36 43.76 o -8 5 1 756.15 798.48 41.76 o -7 5 1 15.57 35.60 18.19 o -6 5 1 1527.77 1782.15 47.00 o -5 5 1 382.11 421.91 24.35 o -3 5 1 9.68 23.23 10.10 o -1 5 1 102.79 128.51 14.66 o 0 5 1 6330.60 6584.79 86.31 o 1 5 1 222.35 247.74 14.90 o 2 5 1 802.24 864.73 33.80 o 3 5 1 2684.83 2220.85 43.31 o 4 5 1 3410.68 2857.52 53.62 o 5 5 1 376.86 455.48 27.17 o 6 5 1 126.37 184.93 21.06 o 7 5 1 20.92 33.63 17.29 o 8 5 1 292.91 332.93 35.30 o 9 5 1 1.25 48.65 27.78 o 10 5 1 42.65 35.71 28.55 o 11 5 1 317.72 381.12 45.98 o 12 5 1 538.84 555.06 65.12 o 13 5 1 7.38 88.09 47.25 o -14 6 1 17.66 130.69 68.80 o -13 6 1 57.55 105.19 48.59 o -12 6 1 61.58 54.93 36.19 o -11 6 1 50.61 58.49 35.06 o -10 6 1 10.59 -18.50 25.96 o -9 6 1 265.73 284.57 44.16 o -8 6 1 1087.88 1305.18 54.29 o -7 6 1 85.36 79.54 18.65 o -6 6 1 1883.48 1796.02 46.17 o -5 6 1 29.68 20.82 17.67 o -4 6 1 213.27 316.27 21.01 o -3 6 1 12.22 34.02 9.99 o -1 6 1 652.75 958.04 30.12 o 0 6 1 501.60 606.21 21.25 o 3 6 1 0.05 8.04 11.11 o 4 6 1 274.57 273.05 20.95 o 5 6 1 156.58 196.78 19.95 o 6 6 1 538.13 550.75 40.67 o 7 6 1 13.57 12.44 19.40 o 8 6 1 302.11 240.32 43.88 o 9 6 1 541.07 363.35 43.12 o 10 6 1 2.66 8.07 25.66 o 11 6 1 72.02 94.36 38.32 o 12 6 1 162.49 169.44 51.56 o 13 6 1 303.81 317.47 141.17 o -13 7 1 168.67 205.08 47.37 o -12 7 1 70.69 126.90 48.28 o -11 7 1 28.31 60.49 38.12 o -10 7 1 124.01 143.70 40.28 o -9 7 1 2.60 29.50 30.69 o -8 7 1 804.34 822.23 60.78 o -7 7 1 106.56 130.08 21.73 o -6 7 1 247.29 277.92 24.54 o -5 7 1 1161.76 1091.08 39.74 o -4 7 1 676.54 672.21 28.41 o -3 7 1 44.89 40.60 10.14 o -2 7 1 974.35 1152.38 35.96 o -1 7 1 159.54 138.85 16.88 o 0 7 1 89.60 137.04 13.97 o 1 7 1 2280.73 2398.84 48.07 o 2 7 1 884.14 955.99 28.63 o 3 7 1 1376.29 1629.93 41.33 o 4 7 1 75.15 41.26 14.02 o 5 7 1 26.55 -13.28 13.28 o 6 7 1 803.49 876.32 40.25 o 7 7 1 733.27 712.71 40.91 o 8 7 1 39.24 51.96 29.40 o 9 7 1 10.54 -1.86 37.68 o 10 7 1 0.84 37.56 36.90 o 11 7 1 33.13 90.16 43.85 o 12 7 1 125.19 128.01 70.61 o 13 7 1 1.33 85.03 50.03 o -13 8 1 8.81 107.15 42.61 o -12 8 1 110.27 125.99 43.05 o -11 8 1 33.83 119.07 39.59 o -10 8 1 90.98 92.33 40.75 o -9 8 1 2.46 -13.53 30.69 o -8 8 1 481.67 497.21 48.70 o -7 8 1 610.34 751.19 58.18 o -6 8 1 1189.81 1277.38 61.71 o -5 8 1 26.84 24.56 14.73 o -4 8 1 242.24 179.57 18.30 o -3 8 1 183.10 140.63 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