#------------------------------------------------------------------------------ #$Date: 2009-10-12 18:56:40 +0300 (Mon, 12 Oct 2009) $ #$Revision: 830 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2222984.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_2222984_Fobs loop_ _publ_author_name 'Lin, Yu-Ching' 'Hong, Fung-E' _publ_section_title ; {\m-2-[(Benzothiazol-2-yl-2\kN)hydrazonomethyl-2\kN]-6-methoxyphenolato-1:2\k^3^O^1^,O^6^:O^1^}{2-[(benzothiazol-2-yl-1\kN)hydrazonomethyl-1\kN]-6-methoxyphenolato-1\kO^1^}(methanol-2\kO)(nitrato-2\kO)dicopper(II) nitrate ; _journal_coeditor_code BT5014 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1077 _journal_volume 65 _journal_year 2009 _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 91.869 _cell_angle_gamma 90.000 _cell_length_a 11.6893 _cell_length_b 18.9172 _cell_length_c 16.8910 _exptl_crystal_F_000 1792.00 _reflns_d_resolution_high 0.8083 _[local]_cod_data_source_file bt5014Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' hong160m in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 387.85 _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 0 219.16 133.33 11.54 o 4 0 0 3953.54 4341.50 45.09 o 6 0 0 3253.80 2976.32 31.81 o 8 0 0 2578.68 2851.68 82.00 o 10 0 0 111.37 118.61 15.84 o 12 0 0 114.34 105.44 17.44 o 14 0 0 946.83 900.23 53.15 o 2 1 0 35099.27 39648.26 569.58 o 3 1 0 1376.01 1261.98 16.05 o 4 1 0 20607.69 22803.79 260.97 o 5 1 0 2442.61 2554.98 51.51 o 6 1 0 2763.39 2930.03 42.80 o 7 1 0 1062.53 1158.99 22.63 o 8 1 0 4206.27 4394.76 31.48 o 9 1 0 103.07 105.33 9.90 o 10 1 0 5059.79 5424.66 39.29 o 11 1 0 4.21 -9.63 9.63 o 12 1 0 176.48 141.14 13.51 o 13 1 0 127.11 110.66 15.79 o 14 1 0 13.65 9.57 17.72 o 0 2 0 14239.03 14794.14 129.77 o 1 2 0 4293.58 5568.59 46.17 o 2 2 0 73.76 75.32 25.68 o 3 2 0 66.49 51.15 4.54 o 4 2 0 2.43 15.49 5.20 o 5 2 0 342.62 340.78 13.98 o 6 2 0 8470.31 8475.26 53.84 o 7 2 0 80.48 66.41 8.45 o 8 2 0 1883.01 1999.60 23.05 o 9 2 0 537.97 498.26 17.67 o 10 2 0 226.47 199.67 22.85 o 11 2 0 141.95 130.76 11.95 o 12 2 0 9.36 3.34 12.41 o 13 2 0 1.23 -12.35 12.35 o 14 2 0 357.76 273.71 20.01 o 1 3 0 4053.44 4281.30 51.09 o 2 3 0 22346.54 24745.46 362.38 o 3 3 0 9.10 7.35 4.00 o 4 3 0 6587.72 7005.63 65.64 o 5 3 0 281.00 332.18 12.44 o 6 3 0 371.44 594.87 15.55 o 7 3 0 1069.20 1073.72 19.71 o 8 3 0 831.67 880.21 18.14 o 9 3 0 10.48 1.03 8.59 o 10 3 0 3.05 -8.25 8.25 o 11 3 0 246.38 235.78 23.38 o 12 3 0 10.96 -7.11 12.90 o 13 3 0 369.72 349.42 22.52 o 14 3 0 5.92 -9.77 14.13 o 0 4 0 7830.58 8017.12 61.51 o 1 4 0 2428.39 2596.56 218.74 o 2 4 0 7422.40 8590.30 157.54 o 3 4 0 2094.92 2237.85 24.88 o 4 4 0 1628.18 1798.92 17.71 o 5 4 0 3006.69 3847.73 28.84 o 6 4 0 6458.82 7222.05 41.47 o 7 4 0 2418.07 2967.79 28.20 o 8 4 0 2387.97 2719.88 34.59 o 9 4 0 50.84 29.48 8.63 o 10 4 0 536.77 540.55 21.78 o 11 4 0 89.98 102.15 13.75 o 12 4 0 54.76 50.64 13.73 o 13 4 0 92.94 76.12 15.20 o 14 4 0 3.35 -13.87 13.87 o 1 5 0 9.40 17.22 5.02 o 2 5 0 5733.48 5584.25 125.70 o 3 5 0 1561.89 1694.22 23.22 o 4 5 0 9297.69 9951.48 116.37 o 5 5 0 702.49 893.71 22.15 o 6 5 0 735.80 835.24 23.98 o 7 5 0 49.68 53.37 8.01 o 8 5 0 82.98 81.04 9.86 o 9 5 0 111.78 119.47 10.06 o 10 5 0 552.53 583.84 22.49 o 11 5 0 604.67 631.47 23.50 o 12 5 0 159.24 142.66 15.64 o 13 5 0 79.44 63.00 18.53 o 14 5 0 92.75 85.35 16.55 o 0 6 0 14456.81 14285.61 97.77 o 1 6 0 1445.33 1417.97 27.63 o 2 6 0 1868.43 2198.13 33.01 o 3 6 0 4411.27 5163.63 73.91 o 4 6 0 3692.97 4118.29 36.10 o 5 6 0 2769.06 2880.45 54.51 o 6 6 0 5295.95 5675.61 41.93 o 7 6 0 5881.65 6380.16 42.16 o 8 6 0 3915.66 3944.21 62.78 o 9 6 0 438.52 501.97 23.51 o 10 6 0 114.92 141.04 13.38 o 11 6 0 457.16 484.08 22.52 o 12 6 0 324.04 362.15 23.04 o 13 6 0 55.73 26.62 14.96 o 1 7 0 873.25 812.99 13.16 o 2 7 0 7889.12 8192.58 175.75 o 3 7 0 4319.65 4119.76 39.68 o 4 7 0 21124.20 24268.29 94.03 o 5 7 0 6069.11 6566.58 45.68 o 6 7 0 131.57 155.84 11.40 o 7 7 0 50.25 57.64 8.89 o 8 7 0 404.23 374.71 25.90 o 9 7 0 2657.96 2732.25 137.24 o 10 7 0 2681.65 2835.88 65.55 o 11 7 0 470.10 483.96 23.88 o 12 7 0 116.50 97.92 15.13 o 13 7 0 0.55 -3.55 13.81 o 0 8 0 379.57 373.11 20.30 o 1 8 0 5609.76 5605.32 94.55 o 2 8 0 171.10 148.65 7.73 o 3 8 0 68.15 67.17 6.43 o 4 8 0 1170.20 1434.08 19.32 o 5 8 0 3137.59 3425.82 28.08 o 6 8 0 7362.42 7480.95 176.26 o 7 8 0 1470.45 1483.36 32.68 o 8 8 0 4005.38 4219.57 84.37 o 9 8 0 807.20 886.37 30.51 o 10 8 0 878.13 922.03 25.24 o 11 8 0 350.40 279.80 20.04 o 12 8 0 694.10 751.56 26.13 o 13 8 0 76.87 69.90 15.52 o 1 9 0 3967.32 4220.02 109.47 o 2 9 0 1538.16 1525.62 32.14 o 3 9 0 387.51 372.68 12.98 o 4 9 0 2289.20 2588.68 44.41 o 5 9 0 620.63 553.45 16.52 o 6 9 0 3187.89 3504.43 42.24 o 7 9 0 156.43 145.21 14.93 o 8 9 0 55.88 42.48 14.25 o 9 9 0 225.71 261.74 24.13 o 10 9 0 178.02 204.33 14.84 o 11 9 0 350.16 343.81 21.42 o 12 9 0 0.56 -17.73 17.73 o 13 9 0 59.30 33.29 19.11 o 0 10 0 242.16 317.83 18.96 o 1 10 0 743.86 893.35 37.45 o 2 10 0 3008.49 3514.79 88.18 o 3 10 0 604.31 488.08 13.98 o 4 10 0 836.75 823.24 20.07 o 5 10 0 676.34 687.78 25.91 o 6 10 0 117.94 134.70 15.01 o 7 10 0 184.42 170.07 16.98 o 8 10 0 401.24 375.25 25.71 o 9 10 0 1067.84 1030.61 56.90 o 10 10 0 14.16 11.62 15.45 o 11 10 0 0.36 -10.63 15.58 o 12 10 0 214.11 185.00 24.60 o 13 10 0 0.57 -6.21 18.40 o 1 11 0 274.53 336.90 18.38 o 2 11 0 161.82 197.95 9.43 o 3 11 0 2749.58 2927.90 59.54 o 4 11 0 137.33 148.76 8.92 o 5 11 0 354.95 495.57 33.66 o 6 11 0 644.37 721.05 28.32 o 7 11 0 319.69 283.31 24.31 o 8 11 0 299.05 272.39 21.87 o 9 11 0 183.91 163.84 18.17 o 10 11 0 1.63 -10.40 15.31 o 11 11 0 269.09 255.79 22.40 o 12 11 0 294.43 292.71 24.84 o 0 12 0 5968.33 6246.64 64.38 o 1 12 0 2527.56 2668.43 162.84 o 2 12 0 114.83 159.04 9.47 o 3 12 0 667.85 704.65 35.60 o 4 12 0 696.17 684.68 18.50 o 5 12 0 1726.76 1722.37 59.07 o 6 12 0 422.64 454.08 26.58 o 7 12 0 1945.43 2294.53 66.20 o 8 12 0 6.47 -13.16 13.97 o 9 12 0 28.48 21.52 16.39 o 10 12 0 24.06 9.42 17.02 o 11 12 0 98.85 110.20 20.61 o 12 12 0 0.31 -18.21 18.21 o 1 13 0 398.81 412.80 31.96 o 2 13 0 485.88 586.02 38.31 o 3 13 0 5155.29 5616.89 204.47 o 4 13 0 39.32 46.27 12.62 o 5 13 0 2878.52 2758.84 55.74 o 6 13 0 253.66 286.96 21.34 o 7 13 0 116.03 155.48 18.02 o 8 13 0 211.10 260.34 20.71 o 9 13 0 1710.17 1765.49 128.30 o 10 13 0 60.72 47.40 18.02 o 11 13 0 428.19 432.43 29.78 o 12 13 0 10.53 -9.55 17.53 o 0 14 0 1046.58 1133.97 35.64 o 1 14 0 10452.44 11587.47 134.96 o 2 14 0 4.29 7.43 10.43 o 3 14 0 541.18 404.02 30.76 o 4 14 0 1002.74 1011.82 29.09 o 5 14 0 947.24 1010.56 31.39 o 6 14 0 40.20 32.47 12.74 o 7 14 0 2124.04 2200.15 40.13 o 8 14 0 150.48 133.98 19.01 o 9 14 0 299.59 301.96 22.78 o 10 14 0 108.50 121.87 25.60 o 11 14 0 144.38 124.63 21.17 o 1 15 0 983.55 1179.67 25.79 o 2 15 0 645.03 539.60 31.61 o 3 15 0 2653.25 2711.94 55.94 o 4 15 0 582.49 539.68 33.31 o 5 15 0 916.98 893.77 31.67 o 6 15 0 515.81 533.13 42.92 o 7 15 0 17.84 -2.20 13.28 o 8 15 0 1.25 -2.61 15.28 o 9 15 0 986.38 1037.65 50.55 o 10 15 0 43.58 22.22 19.25 o 11 15 0 310.30 273.92 25.23 o 0 16 0 3243.11 3744.81 56.56 o 1 16 0 593.32 625.75 32.38 o 2 16 0 160.78 133.72 19.76 o 3 16 0 2111.01 1987.02 47.34 o 4 16 0 481.51 491.57 32.38 o 5 16 0 536.80 642.64 36.72 o 6 16 0 106.08 101.78 18.47 o 7 16 0 429.87 437.26 29.43 o 8 16 0 19.06 7.33 18.59 o 9 16 0 74.82 25.72 26.73 o 10 16 0 65.86 66.93 19.99 o 1 17 0 0.91 -14.49 14.49 o 2 17 0 11.48 12.55 16.66 o 3 17 0 40.12 36.72 18.05 o 4 17 0 63.71 50.20 19.68 o 5 17 0 566.30 550.75 35.02 o 6 17 0 29.39 37.11 20.76 o 7 17 0 46.73 35.46 18.53 o 8 17 0 248.40 241.26 23.57 o 9 17 0 20.70 27.28 19.03 o 1 18 0 314.92 317.25 31.30 o 2 18 0 34.46 28.82 16.97 o 3 18 0 16.56 1.47 17.28 o 4 18 0 35.72 24.40 18.28 o 5 18 0 70.56 47.41 21.31 o 6 18 0 41.47 2.87 19.52 o 7 18 0 409.87 427.93 28.83 o 8 18 0 0.38 -8.76 18.56 o 9 18 0 18.68 3.12 19.21 o 2 19 0 185.80 154.56 21.61 o 3 19 0 1315.35 1323.62 44.93 o 4 19 0 8.96 3.87 18.21 o 5 19 0 271.41 242.80 26.88 o 6 19 0 13.26 21.69 21.38 o 7 19 0 119.39 114.50 26.88 o 8 19 0 58.87 29.75 24.33 o 3 20 0 11.93 13.02 18.05 o 4 20 0 32.16 42.61 20.22 o 5 20 0 235.04 249.93 28.74 o 6 20 0 99.02 74.99 22.78 o 7 20 0 673.66 658.52 42.38 o 4 21 0 99.42 84.14 22.62 o 5 21 0 211.74 157.27 26.26 o 6 21 0 154.50 127.06 26.11 o -13 0 1 27.76 -4.42 24.09 o -11 0 1 4224.16 4541.08 120.94 o -9 0 1 1742.47 1976.16 35.09 o -7 0 1 70.23 80.16 20.92 o -5 0 1 17766.92 18287.58 89.22 o -3 0 1 60155.23 67741.50 278.02 o -1 0 1 1435.30 1602.06 18.98 o 1 0 1 55043.95 56696.27 403.40 o 3 0 1 43792.73 47493.11 281.77 o 5 0 1 8701.67 9111.58 76.78 o 7 0 1 8829.44 10639.74 96.92 o 9 0 1 2167.36 2193.00 50.28 o 11 0 1 2962.65 2727.73 81.31 o 13 0 1 7.92 40.08 19.41 o -14 1 1 0.21 -18.46 18.46 o -13 1 1 239.99 241.18 18.20 o -12 1 1 149.24 121.21 16.24 o -11 1 1 111.60 123.79 11.67 o -10 1 1 896.67 896.39 21.28 o -9 1 1 1048.65 1118.30 20.63 o -8 1 1 44.91 40.70 8.44 o -7 1 1 13992.15 15819.76 100.18 o -6 1 1 482.51 632.56 13.42 o -5 1 1 280.50 459.22 11.30 o -4 1 1 3.21 4.73 3.91 o -3 1 1 4391.01 5341.36 88.02 o -2 1 1 17651.08 19085.39 93.52 o -1 1 1 150430.58 123382.20 848.56 o 1 1 1 14279.13 16976.51 430.59 o 2 1 1 16001.02 17825.35 159.28 o 3 1 1 2859.33 3125.64 49.00 o 4 1 1 342.96 308.85 13.34 o 5 1 1 15769.84 17051.76 96.26 o 6 1 1 503.87 523.94 23.24 o 7 1 1 7219.00 7708.07 175.24 o 8 1 1 254.44 273.65 14.35 o 9 1 1 2.04 -3.24 8.65 o 10 1 1 697.98 714.33 38.06 o 11 1 1 1592.93 1647.51 26.66 o 12 1 1 70.67 71.26 12.05 o 13 1 1 1536.41 1465.95 31.12 o 14 1 1 52.70 43.23 14.74 o -14 2 1 279.17 245.85 24.05 o -13 2 1 0.68 -12.57 18.68 o -12 2 1 346.74 335.39 21.18 o -11 2 1 1520.44 1495.63 25.10 o -10 2 1 429.94 459.72 23.72 o -9 2 1 1520.35 1678.49 25.20 o -8 2 1 2022.69 2192.54 23.53 o -7 2 1 1632.01 2109.50 35.67 o -6 2 1 7488.10 8230.49 425.28 o -5 2 1 15370.54 17525.79 124.46 o -4 2 1 475.90 522.61 14.18 o -3 2 1 1463.83 1464.22 32.09 o -2 2 1 6391.22 6981.44 147.31 o -1 2 1 26006.27 23802.76 159.13 o 0 2 1 18373.59 20184.94 145.03 o 1 2 1 3161.92 3910.68 161.14 o 2 2 1 3.58 11.72 3.99 o 3 2 1 4222.20 4076.47 117.53 o 4 2 1 219.57 242.32 13.24 o 5 2 1 6346.23 7298.40 47.67 o 6 2 1 2168.92 2477.21 29.15 o 7 2 1 544.84 597.49 17.83 o 8 2 1 325.93 370.61 17.96 o 9 2 1 1811.46 2003.70 28.48 o 10 2 1 582.04 571.14 18.87 o 11 2 1 531.32 529.28 32.66 o 12 2 1 152.91 116.33 12.39 o 13 2 1 24.46 42.59 13.64 o 14 2 1 1.64 -8.60 14.23 o -14 3 1 21.84 20.84 14.98 o -13 3 1 2.91 -13.19 13.19 o -12 3 1 562.85 537.77 24.32 o -11 3 1 242.34 284.26 16.59 o -10 3 1 800.25 845.57 19.71 o -9 3 1 745.65 771.51 27.74 o -8 3 1 457.82 522.26 16.55 o -7 3 1 2043.17 2247.32 27.33 o -6 3 1 139.73 189.03 15.43 o -5 3 1 1890.18 2061.67 20.92 o -4 3 1 1112.67 1193.30 25.22 o -3 3 1 1000.91 1141.01 15.32 o -2 3 1 405.60 488.35 133.40 o -1 3 1 2263.04 1709.13 24.87 o 0 3 1 319.10 425.41 16.19 o 1 3 1 530.25 676.31 13.87 o 2 3 1 115.79 151.97 11.04 o 3 3 1 9146.10 9852.31 67.09 o 4 3 1 4761.06 5338.78 43.89 o 5 3 1 94.25 109.73 8.52 o 6 3 1 634.58 616.98 15.99 o 7 3 1 319.58 323.29 18.83 o 8 3 1 1.21 -4.20 8.08 o 9 3 1 749.67 797.38 26.65 o 10 3 1 1.24 2.29 9.07 o 11 3 1 20.57 10.37 12.76 o 12 3 1 6.58 -11.54 11.54 o 13 3 1 75.64 82.39 15.06 o 14 3 1 13.54 -4.24 14.17 o -14 4 1 571.35 553.35 27.54 o -13 4 1 176.28 135.70 17.98 o -12 4 1 12.45 1.77 12.73 o -11 4 1 54.65 44.64 12.60 o -10 4 1 74.65 100.02 12.38 o -9 4 1 0.22 -1.51 8.16 o -8 4 1 980.32 935.14 18.52 o -7 4 1 121.19 143.10 8.46 o -6 4 1 1374.49 1264.98 16.65 o -5 4 1 1454.95 1583.14 18.21 o -4 4 1 11.35 33.66 8.54 o -3 4 1 383.18 417.02 10.97 o -2 4 1 1566.29 1730.48 22.65 o -1 4 1 16236.20 15982.16 457.59 o 0 4 1 712.62 653.45 12.15 o 1 4 1 9556.62 10678.36 220.34 o 2 4 1 62.52 96.43 10.48 o 3 4 1 2642.08 2941.39 324.75 o 4 4 1 2510.13 3037.73 25.30 o 5 4 1 583.43 665.20 14.99 o 6 4 1 644.26 696.19 22.01 o 7 4 1 152.65 153.34 9.89 o 8 4 1 277.49 319.39 17.55 o 9 4 1 411.01 418.53 39.34 o 10 4 1 671.30 684.58 18.70 o 11 4 1 150.50 151.12 13.83 o 12 4 1 201.72 181.16 16.23 o 13 4 1 97.89 74.19 14.92 o 14 4 1 11.88 -5.00 14.16 o -14 5 1 75.36 69.00 15.66 o -13 5 1 47.38 39.81 14.73 o -12 5 1 420.67 400.20 23.41 o -11 5 1 24.10 29.41 12.47 o -10 5 1 214.70 175.77 14.20 o -9 5 1 2053.84 2333.16 37.05 o -8 5 1 1422.80 1473.97 20.81 o -7 5 1 2301.65 2405.82 36.03 o -6 5 1 730.19 797.00 17.18 o -5 5 1 1139.40 1343.39 26.28 o -4 5 1 4362.94 4766.37 29.65 o -3 5 1 1762.75 2156.26 97.67 o -2 5 1 0.44 10.58 8.96 o -1 5 1 11848.75 11884.58 807.69 o 0 5 1 21154.66 21235.50 331.47 o 1 5 1 655.52 703.31 17.71 o 2 5 1 1716.50 1789.07 50.89 o 3 5 1 4023.86 4311.85 44.69 o 4 5 1 925.37 1015.95 40.82 o 5 5 1 18421.89 21592.28 118.99 o 6 5 1 8163.34 8549.56 65.64 o 7 5 1 3875.07 3997.01 38.59 o 8 5 1 52.68 45.12 9.45 o 9 5 1 12.32 3.34 9.43 o 10 5 1 2.00 -10.29 12.93 o 11 5 1 41.42 14.96 11.94 o 12 5 1 57.39 52.75 13.50 o 13 5 1 537.98 538.70 24.87 o 14 5 1 63.87 47.08 15.65 o -13 6 1 2.07 -13.40 13.40 o -12 6 1 20.44 23.87 13.16 o -11 6 1 994.48 1041.85 26.84 o -10 6 1 772.58 794.80 24.24 o -9 6 1 57.88 77.30 11.76 o -8 6 1 130.24 156.69 12.42 o -7 6 1 251.55 251.95 12.81 o -6 6 1 226.41 221.20 12.24 o -5 6 1 12062.26 13591.90 93.74 o -4 6 1 8914.01 10708.15 176.25 o -3 6 1 6623.82 6655.33 142.38 o -2 6 1 6307.61 6149.22 32.16 o -1 6 1 6376.40 6392.14 244.63 o 0 6 1 2470.90 2605.73 42.84 o 1 6 1 7560.66 7507.83 294.71 o 2 6 1 1402.99 1434.83 40.49 o 3 6 1 44894.84 50436.00 173.66 o 4 6 1 11124.93 12417.90 209.04 o 5 6 1 2921.09 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