#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2012760.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_2012760_Fobs loop_ _publ_author_name 'Kim, Bun-Joo' 'Lee, Yong-Min' 'Kim, Eun Hee' 'Kang, Sung Kwon' 'Choi, Sung-Nak' _publ_section_title ; (--)-\a-Isosparteine copper(II) diazide ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m361 _journal_page_last m362 _journal_volume 58 _journal_year 2002 _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 8.1517 _cell_length_b 13.4955 _cell_length_c 15.4857 _exptl_crystal_F_000 804.00 _reflns_d_resolution_high 0.7698 _[local]_cod_data_source_file gd1202Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Cu(\a-Sp)(N3)2 in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 186.59 _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 0 136.03 182.20 25.68 o 4 0 0 3299.92 3233.69 99.06 o 6 0 0 2098.82 2086.73 110.76 o 8 0 0 31.90 14.67 25.67 o 10 0 0 252.13 212.71 92.91 o 1 1 0 16757.03 16509.83 59.66 o 2 1 0 7953.30 8186.46 99.20 o 3 1 0 8019.20 8034.34 95.73 o 4 1 0 3381.82 3366.30 74.30 o 5 1 0 177.94 171.10 28.12 o 6 1 0 57.70 55.61 28.17 o 7 1 0 488.78 506.52 51.10 o 8 1 0 142.70 130.87 35.21 o 9 1 0 148.07 133.79 36.97 o 10 1 0 7.74 0.39 15.91 o 0 2 0 15169.00 14918.48 115.57 o 1 2 0 879.80 948.26 67.60 o 2 2 0 13080.36 12837.32 149.46 o 3 2 0 269.24 226.25 30.82 o 4 2 0 1011.72 1008.54 65.62 o 5 2 0 1115.16 1124.66 75.40 o 6 2 0 1449.51 1477.42 96.23 o 7 2 0 737.71 860.61 88.56 o 8 2 0 27.21 16.38 27.62 o 9 2 0 88.81 181.15 50.85 o 10 2 0 76.30 96.32 50.12 o 1 3 0 1253.61 1265.67 42.83 o 2 3 0 6350.99 6293.85 115.43 o 3 3 0 1626.93 1594.10 71.11 o 4 3 0 1239.50 1175.35 75.92 o 5 3 0 2.24 29.33 24.93 o 6 3 0 139.40 95.11 46.45 o 7 3 0 19.81 -11.00 24.93 o 8 3 0 681.24 742.35 96.37 o 9 3 0 64.00 55.25 44.98 o 10 3 0 13.27 34.96 29.82 o 0 4 0 311.59 370.66 32.54 o 1 4 0 12260.37 12382.30 109.63 o 2 4 0 156.36 172.89 29.59 o 3 4 0 9.16 19.56 21.76 o 4 4 0 1971.51 1978.08 90.95 o 5 4 0 3368.29 3401.04 129.11 o 6 4 0 266.40 108.32 67.24 o 7 4 0 1610.70 1777.17 113.35 o 8 4 0 41.30 -2.69 19.56 o 9 4 0 283.39 314.68 81.18 o 10 4 0 16.03 65.76 38.14 o 1 5 0 783.23 781.47 38.56 o 2 5 0 8056.56 8041.58 147.83 o 3 5 0 24.23 26.65 22.00 o 4 5 0 3126.81 3099.42 113.66 o 5 5 0 58.21 33.00 29.09 o 6 5 0 462.52 327.97 83.64 o 7 5 0 44.24 51.34 28.36 o 8 5 0 306.22 337.68 75.80 o 9 5 0 5.00 37.89 30.80 o 10 5 0 9.36 17.36 34.96 o 0 6 0 6303.62 6467.24 134.02 o 1 6 0 4830.06 4923.43 85.59 o 2 6 0 1012.56 1046.02 64.64 o 3 6 0 1562.57 1596.41 86.97 o 4 6 0 16.79 11.98 23.22 o 5 6 0 1999.41 2053.54 119.56 o 6 6 0 1823.90 1886.66 120.00 o 7 6 0 389.92 333.06 81.19 o 8 6 0 5.75 -4.89 23.47 o 9 6 0 0.54 23.71 26.16 o 1 7 0 451.99 398.95 33.12 o 2 7 0 393.99 341.94 55.03 o 3 7 0 1822.48 1772.33 92.38 o 4 7 0 307.08 210.06 56.73 o 5 7 0 809.85 737.66 88.81 o 6 7 0 8.09 -10.02 26.40 o 7 7 0 365.22 332.07 79.23 o 8 7 0 62.21 117.59 52.56 o 9 7 0 141.03 114.42 55.01 o 0 8 0 2847.44 2857.92 109.21 o 1 8 0 1.49 10.95 13.56 o 2 8 0 513.18 493.39 61.40 o 3 8 0 103.44 105.13 48.16 o 4 8 0 454.81 370.04 83.16 o 5 8 0 58.51 76.76 39.36 o 6 8 0 536.70 586.00 91.47 o 7 8 0 22.87 37.16 33.98 o 8 8 0 12.39 -18.09 21.27 o 9 8 0 57.48 26.65 25.42 o 1 9 0 293.37 368.27 54.29 o 2 9 0 117.01 95.59 56.48 o 3 9 0 1742.37 1807.04 111.93 o 4 9 0 25.20 -14.67 26.16 o 5 9 0 119.49 58.68 44.98 o 6 9 0 37.55 55.98 32.76 o 7 9 0 259.29 217.12 96.82 o 8 9 0 271.68 149.88 71.88 o 9 9 0 106.35 86.79 58.67 o 0 10 0 903.70 882.65 78.79 o 1 10 0 1102.00 1186.39 65.18 o 2 10 0 129.59 115.64 44.01 o 3 10 0 69.20 57.94 40.83 o 4 10 0 20.76 77.25 32.27 o 5 10 0 149.96 130.80 54.77 o 6 10 0 551.56 582.31 102.47 o 7 10 0 98.09 124.44 57.70 o 8 10 0 5.97 22.98 28.36 o 1 11 0 1.16 -18.03 18.03 o 2 11 0 580.51 604.89 84.39 o 3 11 0 26.41 -23.71 23.71 o 4 11 0 306.67 305.90 85.34 o 5 11 0 28.38 20.53 35.69 o 6 11 0 98.54 135.93 59.90 o 7 11 0 1.10 -2.69 23.22 o 8 11 0 35.83 77.74 46.94 o 0 12 0 203.74 171.64 54.52 o 1 12 0 921.41 1062.37 217.63 o 2 12 0 499.91 415.52 89.51 o 3 12 0 0.53 -17.11 17.11 o 4 12 0 0.19 -2.69 25.18 o 5 12 0 498.17 463.92 95.86 o 6 12 0 0.08 3.18 22.25 o 7 12 0 103.22 154.26 60.14 o 1 13 0 474.60 464.03 56.63 o 2 13 0 621.98 681.42 86.09 o 3 13 0 133.93 192.16 61.12 o 4 13 0 33.82 -7.33 23.47 o 5 13 0 49.83 36.18 30.56 o 6 13 0 2.39 5.13 24.93 o 7 13 0 28.56 69.18 44.00 o 0 14 0 182.79 173.10 73.84 o 1 14 0 470.23 465.06 59.40 o 2 14 0 52.35 67.96 44.49 o 3 14 0 132.51 67.97 48.41 o 4 14 0 103.96 140.08 66.50 o 5 14 0 126.50 155.49 59.41 o 6 14 0 85.62 104.63 65.52 o 1 15 0 1.46 -0.87 15.98 o 2 15 0 24.14 -28.36 28.36 o 3 15 0 124.44 127.86 70.90 o 4 15 0 91.20 56.23 45.23 o 5 15 0 10.31 12.22 31.78 o 0 16 0 367.03 619.86 99.28 o 1 16 0 0.40 -2.44 18.34 o 2 16 0 6.40 25.18 31.78 o 3 16 0 34.06 73.09 43.76 o 4 16 0 79.03 53.29 53.54 o 1 17 0 12.67 -16.70 26.28 o 2 17 0 9.75 22.25 33.98 o 1 0 1 5988.42 6004.88 35.17 o 2 0 1 316.35 356.57 42.95 o 3 0 1 27.07 25.98 16.73 o 4 0 1 100.89 73.24 22.74 o 5 0 1 2286.83 2384.98 71.08 o 6 0 1 8.20 19.78 20.48 o 7 0 1 263.73 283.47 51.52 o 8 0 1 7.69 -12.28 13.74 o 9 0 1 135.19 171.35 74.44 o 10 0 1 8.21 24.41 22.87 o -10 1 1 24.78 -5.72 21.48 o -9 1 1 46.19 50.78 23.51 o -8 1 1 119.51 284.96 78.48 o -7 1 1 76.99 51.50 46.69 o -6 1 1 86.60 91.31 35.07 o -5 1 1 665.47 689.99 42.10 o -4 1 1 2585.30 2697.28 80.15 o -3 1 1 2344.15 2377.77 86.60 o -2 1 1 539.33 569.63 28.61 o -1 1 1 2302.51 2271.54 24.16 o 0 1 1 2821.89 2788.59 20.75 o 1 1 1 2162.99 2091.61 23.24 o 2 1 1 890.48 889.40 32.93 o 3 1 1 2216.92 2232.98 52.53 o 4 1 1 2816.17 2875.47 132.98 o 5 1 1 619.70 603.73 42.57 o 6 1 1 73.11 47.99 30.14 o 7 1 1 49.04 27.47 23.02 o 8 1 1 132.03 147.40 38.18 o 9 1 1 48.65 81.22 30.57 o 10 1 1 30.91 60.90 33.17 o -10 2 1 57.95 36.67 42.29 o -9 2 1 253.96 352.82 88.27 o -8 2 1 107.86 143.26 46.94 o -7 2 1 622.02 709.59 84.88 o -6 2 1 604.36 579.26 67.76 o -5 2 1 981.15 1024.35 82.24 o -4 2 1 3238.01 3280.44 105.90 o -3 2 1 2490.68 2582.39 82.80 o -2 2 1 4584.65 4611.88 92.82 o -1 2 1 3237.18 3260.32 88.26 o 0 2 1 16798.30 17090.02 335.35 o 1 2 1 3262.09 3160.03 53.98 o 2 2 1 4570.44 4491.91 94.80 o 3 2 1 2482.03 2399.07 81.57 o 4 2 1 2897.13 3038.26 101.18 o 5 2 1 984.98 884.84 72.94 o 6 2 1 581.82 614.47 80.72 o 7 2 1 648.49 645.28 79.50 o 8 2 1 85.24 44.49 37.40 o 9 2 1 257.86 238.88 82.15 o 10 2 1 48.28 53.29 38.38 o -10 3 1 61.00 109.77 52.07 o -9 3 1 83.57 48.89 33.74 o -8 3 1 22.90 47.91 28.60 o -7 3 1 115.90 64.79 39.12 o -6 3 1 693.84 717.04 85.38 o -5 3 1 324.99 324.77 61.38 o -4 3 1 1951.14 1944.98 87.28 o -3 3 1 5036.94 4980.22 118.69 o -2 3 1 2598.46 2524.47 75.76 o -1 3 1 774.73 777.61 32.59 o 0 3 1 312.60 305.41 20.48 o 1 3 1 557.52 579.81 26.58 o 2 3 1 2549.28 2429.24 76.49 o 3 3 1 4989.11 4881.58 119.91 o 4 3 1 1992.18 1910.03 88.51 o 5 3 1 280.92 248.70 49.15 o 6 3 1 776.67 759.43 77.80 o 7 3 1 88.61 51.58 35.94 o 8 3 1 36.17 106.10 43.51 o 9 3 1 67.92 75.54 50.85 o 10 3 1 72.39 93.63 55.98 o -10 4 1 138.65 111.24 71.88 o -9 4 1 73.97 24.45 39.12 o -8 4 1 6.62 -15.89 20.53 o -7 4 1 240.33 132.52 67.48 o -6 4 1 1089.75 1251.82 97.89 o -5 4 1 35.16 62.83 33.98 o -4 4 1 803.31 783.64 69.02 o -3 4 1 932.31 940.21 63.17 o -2 4 1 2482.72 2418.34 81.33 o -1 4 1 4790.20 4717.65 100.91 o 0 4 1 17199.21 16974.46 123.73 o 1 4 1 4756.26 4715.86 69.76 o 2 4 1 2243.26 2304.42 79.57 o 3 4 1 993.65 899.66 61.22 o 4 4 1 939.77 949.51 68.05 o 5 4 1 27.37 -19.07 22.98 o 6 4 1 952.37 913.47 86.13 o 7 4 1 297.15 269.22 62.84 o 8 4 1 6.41 -3.42 19.07 o 9 4 1 65.69 39.11 40.58 o 10 4 1 129.33 118.82 67.72 o -10 5 1 35.38 47.91 36.67 o -9 5 1 123.15 92.41 55.99 o -8 5 1 46.61 46.20 36.91 o -7 5 1 172.12 166.50 67.48 o -6 5 1 322.79 256.76 70.43 o -5 5 1 422.13 428.98 57.96 o -4 5 1 818.16 739.06 67.54 o -3 5 1 2316.43 2463.66 95.44 o -2 5 1 816.11 847.80 52.39 o -1 5 1 236.58 236.66 22.89 o 0 5 1 651.47 616.27 43.33 o 1 5 1 275.80 267.70 24.97 o 2 5 1 710.34 698.82 50.42 o 3 5 1 1995.86 1964.65 90.48 o 4 5 1 932.68 1063.23 74.65 o 5 5 1 440.71 443.67 72.64 o 6 5 1 299.59 280.23 60.89 o 7 5 1 128.66 131.78 60.39 o 8 5 1 52.13 84.34 42.29 o 9 5 1 145.88 150.85 62.83 o 10 5 1 43.49 5.38 26.40 o -9 6 1 117.85 76.52 45.23 o -8 6 1 167.98 153.54 65.03 o -7 6 1 417.89 314.24 84.61 o -6 6 1 392.53 323.54 69.45 o -5 6 1 1387.12 1522.09 100.38 o -4 6 1 975.48 1020.37 88.36 o -3 6 1 15.79 13.93 25.67 o -2 6 1 831.53 894.43 65.11 o -1 6 1 2817.39 2892.26 73.08 o 0 6 1 1472.98 1384.30 75.37 o 1 6 1 2973.89 2972.95 66.80 o 2 6 1 707.54 635.32 54.58 o 3 6 1 22.25 1.71 21.51 o 4 6 1 873.92 1025.63 77.09 o 5 6 1 1384.81 1458.43 110.91 o 6 6 1 389.52 398.86 77.03 o 7 6 1 411.65 374.15 76.79 o 8 6 1 163.44 75.06 46.70 o 9 6 1 103.96 99.50 50.12 o -9 7 1 57.85 79.70 45.23 o -8 7 1 233.74 191.69 59.17 o -7 7 1 68.63 8.07 38.87 o -6 7 1 278.56 275.33 69.69 o -5 7 1 294.02 222.77 64.56 o -4 7 1 1310.05 1477.77 97.20 o -3 7 1 508.61 451.81 57.48 o -2 7 1 1811.40 1790.10 87.99 o -1 7 1 983.86 942.17 44.40 o 0 7 1 11.08 13.90 16.32 o 1 7 1 894.30 860.29 42.58 o 2 7 1 1762.08 1782.13 84.55 o 3 7 1 421.17 481.59 61.39 o 4 7 1 1352.26 1392.89 96.71 o 5 7 1 243.65 322.76 57.95 o 6 7 1 291.82 524.01 70.18 o 7 7 1 85.68 29.83 40.58 o 8 7 1 215.87 110.76 53.54 o 9 7 1 66.98 88.99 53.29 o -9 8 1 45.19 37.89 38.63 o -8 8 1 371.79 487.09 88.03 o -7 8 1 138.19 226.15 60.88 o -6 8 1 41.75 22.98 29.58 o -5 8 1 654.29 700.33 78.77 o -4 8 1 564.20 606.86 74.60 o -3 8 1 112.70 54.28 44.50 o -2 8 1 1375.36 1443.11 89.87 o -1 8 1 2549.37 2626.20 81.93 o 0 8 1 16.64 5.03 15.52 o 1 8 1 2609.60 2664.71 76.06 o 2 8 1 1280.99 1216.45 85.70 o 3 8 1 103.29 100.48 49.39 o 4 8 1 548.57 594.62 81.70 o 5 8 1 698.69 752.71 85.86 o 6 8 1 30.22 44.74 28.85 o 7 8 1 126.98 17.60 31.05 o 8 8 1 388.20 462.65 92.43 o 9 8 1 37.76 57.94 39.11 o -9 9 1 55.76 1.96 32.27 o -8 9 1 75.40 68.94 42.78 o -7 9 1 36.50 65.27 41.07 o -6 9 1 28.12 27.14 29.58 o -5 9 1 31.45 5.62 23.47 o -4 9 1 461.90 625.85 86.33 o -3 9 1 205.15 238.64 55.75 o -2 9 1 870.92 1022.13 95.43 o -1 9 1 150.19 121.36 43.03 o 0 9 1 67.49 60.14 24.61 o 1 9 1 180.87 183.22 38.94 o 2 9 1 848.31 896.08 81.24 o 3 9 1 228.45 253.07 57.46 o 4 9 1 504.74 417.74 72.64 o 5 9 1 12.81 -17.11 17.11 o 6 9 1 40.01 23.47 31.54 o 7 9 1 33.95 19.31 38.62 o 8 9 1 61.78 84.10 51.83 o 9 9 1 55.27 51.58 43.27 o -8 10 1 59.00 77.74 41.80 o -7 10 1 145.03 135.20 61.12 o -6 10 1 238.00 135.21 69.19 o -5 10 1 195.47 127.14 54.77 o -4 10 1 183.39 141.56 76.28 o -3 10 1 217.62 116.63 73.35 o -2 10 1 227.99 128.37 79.96 o -1 10 1 663.69 801.12 55.70 o 0 10 1 944.26 1059.74 57.97 o 1 10 1 669.45 679.16 54.66 o 2 10 1 213.23 97.07 67.97 o 3 10 1 204.17 218.83 67.73 o 4 10 1 170.65 177.26 55.99 o 5 10 1 187.79 123.71 66.01 o 6 10 1 223.41 138.14 72.62 o 7 10 1 141.27 125.91 61.12 o 8 10 1 60.52 6.60 33.49 o -8 11 1 5.44 9.53 34.71 o -7 11 1 83.67 -29.83 29.83 o -6 11 1 159.76 228.59 86.55 o -5 11 1 21.45 -15.40 15.40 o -4 11 1 28.24 13.93 26.89 o -3 11 1 570.59 530.26 79.00 o -2 11 1 82.60 57.94 49.63 o -1 11 1 278.13 237.26 55.14 o 0 11 1 515.73 537.56 55.04 o 1 11 1 295.78 287.73 50.70 o 2 11 1 84.75 117.35 67.96 o 3 11 1 629.10 738.94 92.95 o 4 11 1 26.49 -18.33 18.33 o 5 11 1 16.53 37.40 26.89 o 6 11 1 144.62 155.00 81.17 o 7 11 1 90.93 71.14 44.25 o 8 11 1 7.01 27.38 24.93 o -7 12 1 40.25 46.45 40.58 o -6 12 1 200.88 137.40 70.41 o -5 12 1 2.16 17.36 28.85 o -4 12 1 223.26 198.05 76.28 o -3 12 1 44.48 37.65 36.67 o -2 12 1 113.79 150.84 50.85 o -1 12 1 359.59 286.49 45.11 o 0 12 1 717.60 888.01 94.06 o 1 12 1 328.06 227.93 101.11 o 2 12 1 124.22 96.82 47.19 o 3 12 1 47.68 37.16 36.43 o 4 12 1 229.82 249.64 64.79 o 5 12 1 3.07 24.20 30.31 o 6 12 1 208.41 198.53 76.28 o 7 12 1 36.19 -7.82 28.36 o -7 13 1 46.49 -5.38 30.80 o -6 13 1 51.20 154.50 60.87 o -5 13 1 13.08 -25.42 25.42 o -4 13 1 33.10 10.02 23.96 o -3 13 1 108.34 134.95 60.87 o -2 13 1 51.87 39.11 34.71 o -1 13 1 6.32 29.92 19.87 o 0 13 1 14.33 44.98 25.37 o 1 13 1 17.36 8.64 25.55 o 2 13 1 33.26 41.56 40.34 o 3 13 1 121.42 179.69 54.03 o 4 13 1 28.17 78.96 41.31 o 5 13 1 11.59 -17.60 17.60 o 6 13 1 48.72 26.65 41.56 o 7 13 1 46.48 42.05 49.63 o -6 14 1 38.48 77.49 50.85 o -5 14 1 21.38 12.22 30.56 o -4 14 1 23.16 89.72 47.43 o -3 14 1 36.09 29.82 34.47 o -2 14 1 187.77 134.72 61.86 o -1 14 1 105.13 129.89 56.11 o 0 14 1 135.70 125.22 46.82 o 1 14 1 106.82 152.93 70.78 o 2 14 1 204.60 180.19 78.97 o 3 14 1 22.44 51.58 31.29 o 4 14 1 27.99 12.47 27.38 o 5 14 1 26.73 64.78 47.18 o 6 14 1 36.20 -28.11 28.11 o -5 15 1 57.29 16.62 33.98 o -4 15 1 31.43 45.96 36.67 o -3 15 1 16.57 52.56 38.62 o -2 15 1 87.96 170.89 54.27 o -1 15 1 127.32 81.79 37.06 o 0 15 1 13.14 39.47 20.12 o 1 15 1 127.33 77.66 57.21 o 2 15 1 61.19 89.47 48.65 o 3 15 1 23.55 48.89 35.69 o 4 15 1 33.14 50.11 38.87 o 5 15 1 55.22 52.07 44.25 o -4 16 1 9.82 8.07 32.76 o -3 16 1 15.16 -24.93 24.93 o -2 16 1 52.78 87.52 51.34 o -1 16 1 88.09 82.34 35.57 o 0 16 1 14.24 5.80 29.95 o 1 16 1 88.28 27.53 26.95 o 2 16 1 43.89 29.82 33.98 o 3 16 1 17.62 -19.56 26.40 o 4 16 1 10.77 -24.20 24.20 o -2 17 1 34.53 10.02 34.71 o -1 17 1 19.32 -4.10 19.25 o 0 17 1 34.24 80.07 31.01 o 1 17 1 18.17 15.70 18.13 o 2 17 1 38.86 40.58 38.38 o 0 0 2 113.87 111.06 13.21 o 1 0 2 19341.60 19271.60 101.00 o 2 0 2 1270.98 1339.42 53.24 o 3 0 2 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