#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/34/2203446.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_2203446_Fobs loop_ _publ_author_name 'Choi, Sung-Nak' 'Park, Shin-Ae' 'Kim, Wan Cheol' 'Kang, Sung Kwon' _publ_section_title ; [(--)-\a-Isosparteine]dinitratocopper(II) ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m416 _journal_page_last m418 _journal_volume 60 _journal_year 2004 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 8.4920 _cell_length_b 12.2410 _cell_length_c 16.9609 _exptl_crystal_F_000 884.00 _reflns_d_resolution_high 0.8107 _[local]_cod_data_source_file hg6025Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' cuox2 in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 185.37 _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, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -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 2 0 0 4629.55 4540.26 88.12 o 4 0 0 719.39 616.03 67.47 o 6 0 0 1662.58 2000.39 114.28 o 8 0 0 1199.76 936.03 120.07 o 10 0 0 21.09 2.48 39.93 o 1 1 0 14233.48 14435.46 188.13 o 2 1 0 2502.54 2657.70 95.15 o 3 1 0 4923.38 4713.94 139.07 o 4 1 0 2949.58 2549.37 76.83 o 5 1 0 3396.40 3316.46 89.76 o 6 1 0 642.23 529.48 65.23 o 7 1 0 7.58 7.85 38.16 o 8 1 0 271.49 218.59 51.76 o 9 1 0 462.98 812.45 118.69 o 10 1 0 20.31 26.78 42.89 o 0 2 0 18949.97 18266.24 133.84 o 1 2 0 526.82 466.59 30.01 o 2 2 0 12009.23 11607.17 145.40 o 3 2 0 343.51 466.23 55.63 o 4 2 0 2500.17 2557.49 102.72 o 5 2 0 1302.19 1417.68 89.50 o 6 2 0 1487.26 1663.32 110.15 o 7 2 0 788.98 873.79 96.66 o 8 2 0 346.27 473.11 122.55 o 9 2 0 38.36 33.87 55.35 o 10 2 0 0.93 4.68 47.92 o 1 3 0 2.38 -5.85 56.59 o 2 3 0 10009.81 9521.41 144.58 o 3 3 0 1095.15 1146.15 69.40 o 4 3 0 5286.43 5285.45 145.13 o 5 3 0 526.23 494.04 64.99 o 6 3 0 33.64 4.96 56.73 o 7 3 0 70.35 10.74 64.72 o 8 3 0 494.52 497.89 88.40 o 9 3 0 2.13 13.77 49.84 o 10 3 0 78.51 110.43 85.37 o 0 4 0 629.58 655.14 52.32 o 1 4 0 6371.05 6336.59 164.82 o 2 4 0 1022.90 1093.83 69.95 o 3 4 0 2215.54 2378.77 96.38 o 4 4 0 202.25 220.03 57.56 o 5 4 0 2559.42 2340.77 122.27 o 6 4 0 326.79 431.80 81.51 o 7 4 0 2019.17 2039.50 138.52 o 8 4 0 4.42 26.44 55.35 o 9 4 0 0.20 47.37 49.57 o 10 4 0 34.96 89.22 69.95 o 1 5 0 4547.57 4461.91 86.16 o 2 5 0 102.33 -11.84 47.92 o 3 5 0 5128.90 5001.80 141.27 o 4 5 0 2168.02 2284.59 115.94 o 5 5 0 292.64 381.68 98.59 o 6 5 0 294.15 355.80 77.93 o 7 5 0 25.66 26.99 54.53 o 8 5 0 381.30 416.66 101.89 o 9 5 0 262.28 275.38 97.76 o 0 6 0 4953.55 4906.52 133.01 o 1 6 0 4122.65 4115.98 174.32 o 2 6 0 985.75 961.92 72.98 o 3 6 0 100.36 60.31 61.41 o 4 6 0 1802.47 1739.33 105.20 o 5 6 0 294.68 276.76 79.04 o 6 6 0 1471.09 1531.41 121.17 o 7 6 0 196.02 157.80 58.38 o 8 6 0 185.72 111.53 76.28 o 9 6 0 1.73 39.66 61.69 o 1 7 0 2222.13 1983.46 221.55 o 2 7 0 579.05 459.34 68.85 o 3 7 0 8413.53 7884.53 202.13 o 4 7 0 15.60 -20.93 55.90 o 5 7 0 279.36 258.86 72.98 o 6 7 0 10.71 -16.52 44.06 o 7 7 0 266.39 349.19 109.33 o 8 7 0 5.33 3.58 54.80 o 9 7 0 281.88 203.51 104.92 o 0 8 0 1119.68 1122.19 83.44 o 1 8 0 887.35 892.69 70.42 o 2 8 0 1414.66 1641.29 107.12 o 3 8 0 69.41 79.31 61.96 o 4 8 0 452.34 497.34 85.64 o 5 8 0 136.31 190.02 80.69 o 6 8 0 940.35 965.22 118.14 o 7 8 0 18.31 153.11 67.47 o 8 8 0 103.75 67.47 73.25 o 1 9 0 1020.47 896.89 71.39 o 2 9 0 1768.29 1791.10 121.44 o 3 9 0 1733.00 1739.33 119.79 o 4 9 0 15.43 -16.80 49.84 o 5 9 0 22.61 71.88 64.72 o 6 9 0 117.63 18.45 58.38 o 7 9 0 0.24 33.87 53.15 o 8 9 0 219.97 279.79 116.49 o 0 10 0 88.11 -55.63 55.63 o 1 10 0 306.73 373.02 66.37 o 2 10 0 55.89 -6.61 65.27 o 3 10 0 2.03 -49.84 61.69 o 4 10 0 0.68 0.83 48.47 o 5 10 0 462.13 384.71 106.85 o 6 10 0 79.69 7.16 49.84 o 7 10 0 160.15 157.52 86.20 o 1 11 0 118.50 69.47 49.35 o 2 11 0 298.60 90.05 82.34 o 3 11 0 341.80 318.07 85.09 o 4 11 0 948.21 796.41 118.69 o 5 11 0 5.66 -5.23 46.26 o 6 11 0 0.94 57.00 46.82 o 7 11 0 4.67 3.58 61.41 o 0 12 0 396.80 299.62 80.96 o 1 12 0 252.87 229.07 61.53 o 2 12 0 237.90 166.06 72.70 o 3 12 0 5.98 0.83 46.26 o 4 12 0 149.66 212.60 83.44 o 5 12 0 74.27 -11.84 55.63 o 6 12 0 102.51 183.41 103.54 o 1 13 0 33.28 63.22 48.89 o 2 13 0 12.26 31.94 53.15 o 3 13 0 744.97 498.45 136.04 o 4 13 0 68.90 35.25 68.85 o 5 13 0 69.08 127.23 78.48 o 0 14 0 742.51 916.20 145.68 o 1 14 0 56.20 5.99 49.99 o 2 14 0 95.48 108.78 81.79 o 3 14 0 121.32 116.21 84.27 o 1 15 0 171.30 104.37 86.47 o 1 0 1 16524.40 16245.00 241.35 o 2 0 1 2326.12 2350.21 104.37 o 3 0 1 1.04 -28.10 33.05 o 4 0 1 2581.60 2432.25 67.46 o 5 0 1 2774.96 3158.98 111.12 o 6 0 1 414.33 454.87 53.26 o 7 0 1 6.18 33.20 40.89 o 8 0 1 1.39 -23.75 28.76 o 9 0 1 0.21 5.15 28.77 o 10 0 1 38.36 -18.94 46.13 o -10 1 1 45.11 -11.02 33.47 o -9 1 1 252.12 257.91 110.15 o -8 1 1 212.73 157.56 68.57 o -7 1 1 139.62 63.41 47.76 o -6 1 1 339.34 401.84 57.05 o -5 1 1 1095.25 1077.76 56.37 o -4 1 1 897.15 790.70 95.56 o -3 1 1 1760.61 1606.46 90.60 o -2 1 1 2696.32 2602.62 86.61 o -1 1 1 3206.83 3141.01 55.02 o 0 1 1 2745.71 2463.34 45.15 o 1 1 1 3278.04 3282.23 71.15 o 2 1 1 2160.60 2058.57 57.14 o 3 1 1 1838.03 1772.73 58.24 o 4 1 1 1057.94 1097.12 48.49 o 5 1 1 1083.00 1102.76 58.93 o 6 1 1 286.02 348.49 52.65 o 7 1 1 198.83 120.93 50.57 o 8 1 1 245.93 196.25 69.41 o 9 1 1 262.68 243.22 56.44 o 10 1 1 35.04 -28.70 51.22 o -10 2 1 20.09 58.11 57.56 o -9 2 1 116.75 36.08 60.31 o -8 2 1 393.58 243.99 103.27 o -7 2 1 1099.24 1226.29 116.49 o -6 2 1 1701.32 1735.20 116.49 o -5 2 1 1404.66 1222.43 88.67 o -4 2 1 882.33 866.63 69.12 o -3 2 1 1725.34 1860.77 80.41 o -2 2 1 8810.46 8991.85 132.46 o -1 2 1 6036.53 5702.64 265.06 o 0 2 1 13924.99 13970.89 311.60 o 1 2 1 6007.14 5903.62 68.04 o 2 2 1 8751.82 8691.68 131.36 o 3 2 1 1453.02 1498.64 71.05 o 4 2 1 1076.69 1027.73 72.43 o 5 2 1 1401.66 1347.46 86.20 o 6 2 1 1780.20 1850.58 114.28 o 7 2 1 1036.17 1026.08 106.30 o 8 2 1 348.54 253.90 104.37 o 9 2 1 117.19 104.65 78.48 o 10 2 1 23.68 27.54 77.66 o -10 3 1 35.76 33.60 59.76 o -9 3 1 180.76 126.13 92.25 o -8 3 1 135.71 125.30 105.75 o -7 3 1 341.16 346.98 92.53 o -6 3 1 1071.37 1212.79 108.78 o -5 3 1 1613.11 1672.13 100.52 o -4 3 1 280.69 244.54 52.87 o -3 3 1 8521.35 8282.46 158.62 o -2 3 1 268.92 229.40 41.58 o -1 3 1 2831.27 2678.07 222.24 o 0 3 1 3774.38 3779.73 58.02 o 1 3 1 3247.35 3000.48 150.50 o 2 3 1 311.61 327.71 58.11 o 3 3 1 8403.11 8666.62 156.14 o 4 3 1 212.74 209.02 57.83 o 5 3 1 1556.00 1564.73 98.59 o 6 3 1 1059.17 1052.52 100.79 o 7 3 1 333.85 370.12 106.57 o 8 3 1 141.22 117.04 68.30 o 9 3 1 216.76 134.39 87.57 o 10 3 1 31.08 -36.90 47.64 o -10 4 1 44.57 36.63 60.86 o -9 4 1 143.59 152.56 91.98 o -8 4 1 174.69 91.70 78.76 o -7 4 1 39.99 33.87 70.22 o -6 4 1 2464.09 2590.54 147.88 o -5 4 1 189.19 289.43 58.38 o -4 4 1 713.90 682.13 76.83 o -3 4 1 1685.51 1692.51 84.27 o -2 4 1 1702.48 1745.11 82.62 o -1 4 1 142.77 156.27 33.60 o 0 4 1 10373.34 9994.06 224.71 o 1 4 1 218.00 202.34 34.89 o 2 4 1 1913.71 2096.23 83.44 o 3 4 1 1701.82 1786.69 86.47 o 4 4 1 806.68 830.01 73.53 o 5 4 1 186.18 212.32 62.79 o 6 4 1 2479.37 2811.67 138.52 o 7 4 1 48.84 192.22 61.14 o 8 4 1 203.12 235.45 76.83 o 9 4 1 136.49 134.39 63.61 o 10 4 1 47.32 67.19 81.79 o -9 5 1 232.22 375.35 87.30 o -8 5 1 6.91 -4.41 53.15 o -7 5 1 50.77 46.82 62.79 o -6 5 1 276.90 267.40 90.60 o -5 5 1 957.34 855.62 91.15 o -4 5 1 3053.66 3112.67 131.36 o -3 5 1 1723.95 1549.04 88.12 o -2 5 1 5553.81 5375.78 140.17 o -1 5 1 780.28 775.75 47.71 o 0 5 1 20.04 32.33 25.09 o 1 5 1 754.80 743.26 51.86 o 2 5 1 5561.93 5518.70 140.17 o 3 5 1 1509.55 1550.41 85.09 o 4 5 1 3005.76 3139.93 128.05 o 5 5 1 917.17 1048.39 96.38 o 6 5 1 293.96 443.09 83.17 o 7 5 1 45.47 25.06 52.32 o 8 5 1 18.53 26.44 52.32 o 9 5 1 236.56 206.81 105.47 o -9 6 1 30.48 -1.38 51.77 o -8 6 1 77.26 88.95 82.06 o -7 6 1 93.59 24.23 67.47 o -6 6 1 60.28 87.85 75.18 o -5 6 1 1198.06 1211.97 109.33 o -4 6 1 238.14 131.08 78.21 o -3 6 1 307.53 349.74 62.79 o -2 6 1 3527.05 3391.63 125.58 o -1 6 1 1108.81 1019.04 93.91 o 0 6 1 1814.34 1633.71 61.13 o 1 6 1 868.00 890.56 54.42 o 2 6 1 3819.36 3596.79 125.58 o 3 6 1 280.99 325.50 57.28 o 4 6 1 160.65 114.01 66.09 o 5 6 1 1189.00 1043.43 108.23 o 6 6 1 54.13 -9.09 63.89 o 7 6 1 108.62 137.42 84.27 o 8 6 1 73.76 12.94 61.96 o 9 6 1 33.21 -4.68 50.12 o -9 7 1 17.27 34.97 50.67 o -8 7 1 262.57 212.60 90.05 o -7 7 1 156.49 191.39 86.47 o -6 7 1 1.59 -6.33 55.63 o -5 7 1 140.78 191.67 78.21 o -4 7 1 379.72 262.17 73.80 o -3 7 1 677.50 837.99 82.34 o -2 7 1 4038.25 3665.36 136.32 o -1 7 1 1653.08 1924.25 239.03 o 0 7 1 327.68 275.53 35.12 o 1 7 1 1808.71 2094.33 79.10 o 2 7 1 4286.41 4293.24 143.48 o 3 7 1 713.40 776.31 91.98 o 4 7 1 447.58 440.89 77.93 o 5 7 1 101.88 105.75 65.82 o 6 7 1 2.92 -6.88 49.02 o 7 7 1 140.02 47.92 57.00 o 8 7 1 285.95 397.10 111.53 o 9 7 1 18.85 14.87 49.02 o -8 8 1 49.04 -14.60 41.31 o -7 8 1 227.22 251.43 109.05 o -6 8 1 211.68 199.93 76.56 o -5 8 1 155.78 63.06 69.95 o -4 8 1 146.40 129.43 88.95 o -3 8 1 895.26 650.18 111.81 o -2 8 1 3774.19 4082.57 157.24 o -1 8 1 685.30 653.05 65.69 o 0 8 1 826.94 764.22 53.23 o 1 8 1 772.43 756.18 66.74 o 2 8 1 3650.72 3759.55 152.84 o 3 8 1 835.63 894.45 96.66 o 4 8 1 220.24 195.52 72.70 o 5 8 1 215.27 241.79 81.51 o 6 8 1 216.21 284.47 97.76 o 7 8 1 236.51 188.64 91.43 o 8 8 1 46.88 -34.70 34.70 o -8 9 1 3.48 -32.77 58.66 o -7 9 1 23.43 -39.93 39.93 o -6 9 1 250.47 271.80 114.01 o -5 9 1 600.76 617.14 93.63 o -4 9 1 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387.95 86.24 o 0 11 1 367.86 379.07 58.51 o 1 11 1 560.76 524.71 94.46 o 2 11 1 260.50 298.24 74.90 o 3 11 1 633.90 711.87 94.18 o 4 11 1 52.83 -12.12 46.82 o 5 11 1 349.44 139.34 109.60 o 6 11 1 125.90 179.55 88.12 o 7 11 1 93.22 105.47 80.96 o -6 12 1 97.92 1.10 70.22 o -5 12 1 262.46 123.65 97.21 o -4 12 1 113.23 147.06 65.54 o -3 12 1 32.59 12.94 51.77 o -2 12 1 220.91 388.02 79.86 o -1 12 1 306.00 359.66 125.85 o 0 12 1 288.76 270.61 80.96 o 1 12 1 272.18 243.05 65.12 o 2 12 1 194.56 218.38 91.15 o 3 12 1 27.92 66.92 73.80 o 4 12 1 123.87 42.68 70.22 o 5 12 1 230.35 121.17 96.38 o 6 12 1 99.21 212.60 104.10 o -5 13 1 33.39 81.24 61.41 o -4 13 1 271.92 101.07 94.73 o -3 13 1 16.39 -4.68 48.74 o -2 13 1 345.49 148.43 84.82 o -1 13 1 298.30 249.89 89.96 o 0 13 1 20.77 -9.45 31.48 o 1 13 1 294.96 281.75 85.19 o 2 13 1 325.07 416.38 95.28 o 3 13 1 14.85 -18.18 41.03 o 4 13 1 223.89 202.13 78.76 o 5 13 1 43.67 29.19 57.00 o -3 14 1 6.03 -27.54 48.19 o -2 14 1 125.02 159.17 81.24 o -1 14 1 380.25 262.20 77.95 o 0 14 1 66.56 34.40 39.58 o 1 14 1 394.48 423.65 121.86 o 2 14 1 119.33 110.98 75.18 o 3 14 1 4.66 -7.44 57.56 o -1 15 1 67.37 37.18 77.11 o 0 15 1 122.79 107.15 50.80 o 1 15 1 66.10 84.09 65.27 o 0 0 2 5159.16 4922.22 61.69 o 1 0 2 10043.98 10453.17 350.98 o 2 0 2 5515.18 5224.87 98.86 o 3 0 2 6214.52 5534.67 120.89 o 4 0 2 31.78 44.34 52.05 o 5 0 2 1405.96 1332.03 84.82 o 6 0 2 2068.64 2087.41 132.46 o 7 0 2 100.77 146.23 56.18 o 8 0 2 221.55 198.55 71.32 o 9 0 2 624.58 798.89 106.85 o 10 0 2 1.02 -44.61 44.61 o -10 1 2 23.85 11.84 44.06 o -9 1 2 92.49 80.14 66.64 o -8 1 2 342.04 229.12 70.22 o -7 1 2 492.55 666.15 98.86 o -6 1 2 1182.54 1407.21 104.10 o -5 1 2 408.19 542.23 64.16 o -4 1 2 895.20 870.49 66.09 o -3 1 2 1237.66 1066.29 64.99 o -2 1 2 1705.49 1693.61 62.51 o -1 1 2 1390.76 1338.19 35.86 o 0 1 2 34362.62 32477.80 557.79 o 1 1 2 1659.81 1692.85 58.52 o 2 1 2 1436.19 1591.72 60.58 o 3 1 2 1241.84 1337.54 69.67 o 4 1 2 1036.36 1037.10 72.15 o 5 1 2 405.40 497.07 68.30 o 6 1 2 1223.16 1237.85 100.79 o 7 1 2 428.51 590.70 90.60 o 8 1 2 336.48 249.77 104.37 o 9 1 2 98.80 28.92 49.57 o 10 1 2 21.09 -1.10 44.34 o -1 2 2 10914.03 10511.69 130.53 o 0 2 2 1586.09 1514.06 51.77 o 1 2 2 11087.79 10557.41 130.26 o 2 2 2 1505.41 1526.45 63.61 o 3 2 2 6114.26 6558.28 133.29 o 4 2 2 3190.77 3085.13 107.68 o 5 2 2 389.76 352.77 61.41 o 6 2 2 1016.08 1031.04 102.99 o 7 2 2 56.05 10.19 64.72 o 8 2 2 411.74 375.35 79.86 o 9 2 2 91.28 141.00 73.53 o 10 2 2 78.13 41.86 67.74 o -1 3 2 2120.42 2056.57 79.31 o 0 3 2 5031.77 4939.29 95.83 o 1 3 2 2801.40 2662.42 81.51 o 2 3 2 1950.72 1993.23 75.18 o 3 3 2 992.73 1020.85 70.50 o 4 3 2 120.86 140.17 48.74 o 5 3 2 960.47 1033.79 95.01 o 6 3 2 882.70 809.63 86.47 o 7 3 2 1351.29 1299.26 117.31 o 8 3 2 51.53 45.44 50.95 o 9 3 2 2.84 31.12 41.86 o 10 3 2 26.93 -40.21 57.83 o -1 4 2 2919.00 2845.55 97.21 o 0 4 2 2925.33 2735.12 82.34 o 1 4 2 2911.53 2787.71 95.01 o 2 4 2 4065.34 3964.98 108.78 o 3 4 2 378.23 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