#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2013136.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_2013136_Fobs loop_ _publ_author_name 'Kim, Yong-Kyu' 'Kim, Bun-Joo' 'Kang, Sung Kwon' 'Choi, Sung-Nak' 'Lee, Yong-Min' _publ_section_title ; Bis(azido-\kN)[(6R,7S,8S,14S)-(--)-sparteine-\k^2^N,N']copper(II) ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m64 _journal_page_last m66 _journal_volume 59 _journal_year 2003 _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 8.2870 _cell_length_b 14.0613 _cell_length_c 14.9685 _exptl_crystal_F_000 804.00 _reflns_d_resolution_high 0.7689 _[local]_cod_data_source_file fg1677Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' cun3o in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 165.58 _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 0 174.07 111.55 15.03 o 4 0 0 2579.37 2530.86 63.70 o 6 0 0 2038.19 2155.04 79.54 o 8 0 0 163.86 247.76 49.19 o 10 0 0 193.06 187.18 58.64 o 1 1 0 17695.72 19144.01 74.85 o 2 1 0 5806.40 5891.79 123.62 o 3 1 0 6780.41 6587.94 94.16 o 4 1 0 2408.25 2513.15 45.73 o 5 1 0 59.48 27.13 14.56 o 6 1 0 35.50 14.53 15.08 o 7 1 0 733.55 837.38 118.55 o 8 1 0 237.19 246.56 54.59 o 9 1 0 79.09 90.41 31.30 o 10 1 0 0.37 -0.36 11.35 o 0 2 0 1068.31 1142.77 23.38 o 1 2 0 3764.80 3886.86 34.16 o 2 2 0 9792.11 10274.29 94.32 o 3 2 0 1901.14 1975.83 51.34 o 4 2 0 96.97 94.62 20.72 o 5 2 0 2631.72 2881.97 79.33 o 6 2 0 158.03 180.89 43.86 o 7 2 0 847.32 985.19 63.44 o 8 2 0 3.80 -7.87 14.05 o 9 2 0 149.82 187.05 54.15 o 10 2 0 28.16 37.07 26.04 o 1 3 0 2.00 17.91 8.34 o 2 3 0 8508.28 8723.64 93.79 o 3 3 0 1652.68 1824.02 51.40 o 4 3 0 266.75 225.69 26.30 o 5 3 0 20.49 -2.79 11.27 o 6 3 0 179.23 153.03 36.35 o 7 3 0 56.76 52.09 31.01 o 8 3 0 322.51 357.85 48.35 o 9 3 0 8.42 1.57 24.47 o 10 3 0 0.42 1.21 16.11 o 0 4 0 8419.62 7774.05 84.34 o 1 4 0 2528.06 2455.98 35.60 o 2 4 0 868.14 771.90 34.75 o 3 4 0 1254.36 1351.12 48.15 o 4 4 0 2295.16 2353.15 68.35 o 5 4 0 1027.16 1054.65 60.33 o 6 4 0 1993.11 2059.11 83.64 o 7 4 0 114.99 84.56 37.19 o 8 4 0 2.39 4.97 15.26 o 9 4 0 27.77 15.14 19.74 o 10 4 0 167.39 297.42 57.06 o 1 5 0 823.43 898.96 24.74 o 2 5 0 97.23 85.18 19.87 o 3 5 0 2512.17 2655.62 68.06 o 4 5 0 4.69 4.84 12.84 o 5 5 0 263.91 202.39 33.57 o 6 5 0 5.26 -8.84 17.93 o 7 5 0 441.10 462.90 51.03 o 8 5 0 3.74 10.30 15.87 o 9 5 0 104.67 108.66 46.52 o 10 5 0 4.11 29.31 28.10 o 0 6 0 2519.34 2056.34 53.25 o 1 6 0 4270.20 4187.53 202.56 o 2 6 0 130.71 102.87 18.90 o 3 6 0 4.76 -1.82 8.60 o 4 6 0 196.68 195.22 27.99 o 5 6 0 1466.32 1495.80 70.58 o 6 6 0 817.31 962.61 62.71 o 7 6 0 38.79 6.78 22.65 o 8 6 0 3.64 10.54 16.11 o 9 6 0 167.72 160.89 47.13 o 10 6 0 35.02 47.60 34.89 o 1 7 0 0.49 1.13 7.88 o 2 7 0 2366.52 2601.49 71.53 o 3 7 0 39.69 60.20 20.96 o 4 7 0 1360.72 1397.59 66.08 o 5 7 0 158.27 67.97 37.20 o 6 7 0 396.72 395.97 49.33 o 7 7 0 201.43 187.68 41.80 o 8 7 0 327.20 510.28 66.53 o 9 7 0 0.25 -2.30 14.66 o 0 8 0 682.10 727.14 39.43 o 1 8 0 2108.14 2032.78 45.43 o 2 8 0 555.41 636.48 40.99 o 3 8 0 2.97 -4.72 13.57 o 4 8 0 527.16 659.95 48.01 o 5 8 0 345.42 346.14 48.96 o 6 8 0 17.92 12.48 16.59 o 7 8 0 31.38 18.53 18.90 o 8 8 0 1.10 -1.70 19.50 o 9 8 0 34.28 19.02 25.19 o 1 9 0 305.94 267.60 22.83 o 2 9 0 1.58 8.72 15.38 o 3 9 0 2713.49 2630.96 88.53 o 4 9 0 21.61 13.20 21.80 o 5 9 0 18.20 3.03 20.11 o 6 9 0 9.22 -0.85 14.17 o 7 9 0 128.16 106.97 42.16 o 8 9 0 7.34 24.83 18.77 o 9 9 0 28.16 67.59 34.16 o 0 10 0 2058.03 2113.19 77.72 o 1 10 0 8.20 7.91 12.51 o 2 10 0 454.01 468.19 48.61 o 3 10 0 265.96 280.66 37.69 o 4 10 0 798.39 917.31 63.80 o 5 10 0 238.97 228.53 38.53 o 6 10 0 296.16 341.72 59.26 o 7 10 0 18.68 3.15 17.56 o 8 10 0 12.16 11.63 20.11 o 9 10 0 0.43 -15.14 15.14 o 1 11 0 97.15 98.74 19.09 o 2 11 0 754.45 766.41 61.37 o 3 11 0 622.00 617.41 56.75 o 4 11 0 239.48 258.46 51.13 o 5 11 0 16.63 19.86 19.86 o 6 11 0 40.68 66.86 34.40 o 7 11 0 51.48 95.94 42.64 o 8 11 0 36.45 21.92 20.35 o 0 12 0 8.60 -2.06 14.29 o 1 12 0 258.25 260.90 32.60 o 2 12 0 1.15 3.75 9.93 o 3 12 0 16.58 10.66 15.38 o 4 12 0 10.38 -4.12 14.41 o 5 12 0 471.83 597.42 57.21 o 6 12 0 18.36 21.68 13.93 o 7 12 0 23.56 -4.00 24.71 o 8 12 0 12.38 -0.73 14.66 o 1 13 0 106.48 149.81 30.95 o 2 13 0 343.12 421.49 57.44 o 3 13 0 403.27 370.62 45.33 o 4 13 0 36.35 2.79 18.41 o 5 13 0 10.72 7.15 16.11 o 6 13 0 28.56 -16.11 16.59 o 7 13 0 32.47 37.91 21.92 o 0 14 0 112.81 161.36 40.46 o 1 14 0 193.71 190.64 31.21 o 2 14 0 306.43 292.16 53.20 o 3 14 0 49.52 22.05 25.56 o 4 14 0 126.39 106.85 50.88 o 5 14 0 21.87 -6.42 17.32 o 6 14 0 61.85 33.31 26.16 o 1 15 0 0.90 0.19 13.14 o 2 15 0 18.61 11.14 15.99 o 3 15 0 143.48 153.74 41.55 o 4 15 0 0.49 4.72 16.23 o 5 15 0 0.87 15.50 27.86 o 6 15 0 0.14 4.00 19.99 o 0 16 0 63.16 34.64 26.53 o 1 16 0 23.59 14.07 14.12 o 2 16 0 7.16 23.50 19.26 o 3 16 0 7.81 4.97 17.08 o 4 16 0 9.88 -11.26 11.26 o 5 16 0 19.35 12.72 19.86 o 1 17 0 6.14 3.60 9.34 o 2 17 0 19.52 19.26 21.68 o 3 17 0 3.61 -9.33 23.26 o 0 18 0 20.80 13.81 16.72 o 1 18 0 14.36 29.06 19.61 o 1 0 1 5136.32 5647.39 56.84 o 2 0 1 7.31 17.21 8.98 o 3 0 1 194.01 178.66 36.67 o 4 0 1 167.16 161.73 37.51 o 5 0 1 3257.24 3472.64 120.77 o 6 0 1 130.16 145.38 23.04 o 7 0 1 190.99 117.75 26.34 o 8 0 1 17.06 3.24 22.95 o 9 0 1 158.25 265.54 53.91 o 10 0 1 0.59 13.61 13.69 o -10 1 1 17.45 -6.11 13.87 o -9 1 1 53.15 23.24 17.14 o -8 1 1 158.19 237.34 30.84 o -7 1 1 225.62 200.58 29.96 o -6 1 1 312.79 251.22 28.91 o -5 1 1 114.70 88.50 32.83 o -4 1 1 1372.87 1372.07 35.97 o -3 1 1 3033.64 3054.83 42.31 o -2 1 1 677.36 614.71 18.86 o -1 1 1 3352.83 3181.04 29.89 o 0 1 1 3269.93 2988.81 19.40 o 1 1 1 3192.83 2980.75 20.14 o 2 1 1 1023.83 926.94 26.00 o 3 1 1 2992.32 2975.28 126.03 o 4 1 1 1507.62 1616.46 37.72 o 5 1 1 101.03 77.37 16.82 o 6 1 1 309.09 370.98 51.27 o 7 1 1 180.42 91.46 27.59 o 8 1 1 160.74 198.84 29.43 o 9 1 1 50.22 12.34 16.92 o 10 1 1 21.93 34.78 16.62 o -10 2 1 139.95 167.91 54.27 o -9 2 1 51.91 42.52 29.07 o -8 2 1 2.33 -3.88 20.11 o -7 2 1 232.85 172.79 39.38 o -6 2 1 901.54 951.16 54.84 o -5 2 1 57.59 36.83 20.59 o -4 2 1 8390.87 8877.84 122.45 o -3 2 1 1759.53 1745.39 48.63 o -2 2 1 8001.22 7912.44 85.65 o -1 2 1 542.97 551.77 39.64 o 0 2 1 26771.34 29022.85 1289.60 o 1 2 1 537.07 534.82 16.84 o 2 2 1 7933.59 8108.30 85.25 o 3 2 1 1839.56 1905.11 51.33 o 4 2 1 8008.56 8704.94 118.86 o 5 2 1 75.77 83.71 19.87 o 6 2 1 921.19 885.55 57.15 o 7 2 1 259.68 226.48 46.29 o 8 2 1 3.95 44.09 21.68 o 9 2 1 48.49 65.05 31.74 o 10 2 1 135.86 328.91 65.54 o -10 3 1 26.91 37.67 28.22 o -9 3 1 145.28 89.04 46.04 o -8 3 1 239.17 244.15 54.53 o -7 3 1 324.88 411.44 46.90 o -6 3 1 302.25 285.17 41.69 o -5 3 1 142.27 137.03 30.29 o -4 3 1 2857.58 3022.51 73.23 o -3 3 1 6433.42 6660.82 95.24 o -2 3 1 111.39 66.77 16.72 o -1 3 1 1945.34 1978.43 31.28 o 0 3 1 40.14 54.45 8.90 o 1 3 1 1765.01 1711.74 33.94 o 2 3 1 184.06 192.01 19.76 o 3 3 1 6189.77 6288.94 93.93 o 4 3 1 2864.84 3081.27 76.04 o 5 3 1 147.01 127.71 28.59 o 6 3 1 360.35 366.05 48.85 o 7 3 1 301.56 392.15 46.90 o 8 3 1 235.56 214.22 42.65 o 9 3 1 147.13 60.33 44.95 o 10 3 1 25.82 25.44 29.68 o -10 4 1 28.04 28.95 24.71 o -9 4 1 179.16 235.04 57.91 o -8 4 1 86.16 67.60 40.34 o -7 4 1 343.37 336.31 52.48 o -6 4 1 862.23 976.49 62.36 o -5 4 1 2966.49 3156.92 87.64 o -4 4 1 314.79 337.36 35.88 o -3 4 1 203.07 228.58 29.45 o -2 4 1 30.94 9.69 14.17 o -1 4 1 10432.74 10241.71 285.87 o 0 4 1 6408.39 6297.25 200.44 o 1 4 1 9913.31 9553.42 69.75 o 2 4 1 11.91 -0.97 9.69 o 3 4 1 274.00 208.39 28.85 o 4 4 1 239.10 229.06 30.42 o 5 4 1 2934.07 3106.37 89.95 o 6 4 1 789.88 926.26 63.80 o 7 4 1 352.88 275.84 43.87 o 8 4 1 77.97 9.81 19.62 o 9 4 1 180.73 228.25 55.97 o 10 4 1 26.24 11.14 23.98 o -10 5 1 10.91 14.90 24.47 o -9 5 1 54.89 23.98 25.07 o -8 5 1 237.80 413.30 56.58 o -7 5 1 19.32 21.68 21.80 o -6 5 1 395.54 358.30 48.48 o -5 5 1 165.19 132.68 31.75 o -4 5 1 1910.51 2048.59 67.04 o -3 5 1 598.17 588.30 36.15 o -2 5 1 5406.28 5501.73 88.12 o -1 5 1 1080.05 1138.28 27.94 o 0 5 1 0.32 1.26 7.45 o 1 5 1 912.99 936.18 53.47 o 2 5 1 5120.48 5107.70 85.57 o 3 5 1 622.18 654.35 39.31 o 4 5 1 2012.34 2260.48 72.41 o 5 5 1 161.95 143.82 33.20 o 6 5 1 381.33 497.07 48.60 o 7 5 1 25.34 8.84 16.96 o 8 5 1 237.87 169.15 50.89 o 9 5 1 53.21 18.65 22.17 o 10 5 1 11.64 -2.06 16.11 o -10 6 1 57.24 66.86 40.70 o -9 6 1 46.20 69.29 34.28 o -8 6 1 132.86 92.80 42.40 o -7 6 1 194.46 212.52 37.80 o -6 6 1 845.74 905.03 64.65 o -5 6 1 527.24 490.69 44.74 o -4 6 1 257.90 240.20 34.06 o -3 6 1 965.79 1000.74 45.41 o -2 6 1 816.25 865.39 38.36 o -1 6 1 3493.42 3126.43 139.29 o 0 6 1 5302.63 5190.68 62.22 o 1 6 1 3493.26 3260.97 49.38 o 2 6 1 734.03 725.60 37.26 o 3 6 1 969.87 992.01 46.50 o 4 6 1 316.19 288.72 30.91 o 5 6 1 562.45 600.46 51.05 o 6 6 1 893.00 926.94 67.57 o 7 6 1 187.43 172.17 44.95 o 8 6 1 133.64 169.97 41.92 o 9 6 1 39.68 48.57 31.86 o 10 6 1 55.95 38.52 34.76 o -9 7 1 76.42 62.51 36.83 o -8 7 1 33.96 11.27 20.96 o -7 7 1 290.84 360.14 45.44 o -6 7 1 147.61 158.71 42.65 o -5 7 1 51.10 21.93 22.41 o -4 7 1 349.09 317.33 35.39 o -3 7 1 2466.51 2584.89 74.55 o -2 7 1 12.12 5.81 12.11 o -1 7 1 578.88 595.73 26.26 o 0 7 1 394.67 404.84 21.59 o 1 7 1 530.30 509.91 24.75 o 2 7 1 5.21 16.11 11.99 o 3 7 1 2430.08 2480.66 74.18 o 4 7 1 335.64 345.44 37.09 o 5 7 1 56.50 63.96 25.56 o 6 7 1 140.27 125.27 34.41 o 7 7 1 309.49 396.87 49.08 o 8 7 1 32.68 18.17 21.32 o 9 7 1 75.60 78.74 49.06 o -9 8 1 49.80 31.86 24.83 o -8 8 1 2.16 4.12 18.17 o -7 8 1 174.70 166.59 46.16 o -6 8 1 287.01 439.88 53.20 o -5 8 1 512.85 556.94 54.19 o -4 8 1 647.26 761.37 56.51 o -3 8 1 268.14 334.98 40.60 o -2 8 1 471.23 469.74 37.95 o -1 8 1 885.69 842.42 32.58 o 0 8 1 3482.07 3117.04 74.46 o 1 8 1 858.89 836.99 32.05 o 2 8 1 429.91 408.71 35.28 o 3 8 1 272.02 278.02 33.09 o 4 8 1 642.31 612.80 50.21 o 5 8 1 544.23 546.79 53.10 o 6 8 1 302.21 301.99 39.75 o 7 8 1 162.52 162.10 41.31 o 8 8 1 0.46 21.44 23.98 o 9 8 1 52.04 42.15 31.13 o -9 9 1 3.51 3.51 17.32 o -8 9 1 231.65 233.36 60.46 o -7 9 1 99.69 69.29 34.53 o -6 9 1 81.12 104.66 42.64 o -5 9 1 61.22 62.63 29.56 o -4 9 1 569.30 660.44 52.26 o -3 9 1 395.19 395.90 42.30 o -2 9 1 1255.51 1253.16 60.60 o -1 9 1 294.32 332.79 22.97 o 0 9 1 13.17 -7.11 7.11 o 1 9 1 253.61 277.61 40.78 o 2 9 1 1307.99 1454.43 64.49 o 3 9 1 405.16 454.33 41.94 o 4 9 1 623.90 694.46 50.57 o 5 9 1 44.58 23.50 22.29 o 6 9 1 91.77 96.43 33.43 o 7 9 1 111.35 80.56 35.62 o 8 9 1 225.39 261.58 70.39 o 9 9 1 3.04 6.42 19.02 o -8 10 1 28.46 18.65 22.41 o -7 10 1 100.13 156.15 54.88 o -6 10 1 37.16 24.47 22.17 o -5 10 1 255.17 205.27 44.59 o -4 10 1 103.00 57.91 36.71 o -3 10 1 279.99 207.59 43.63 o -2 10 1 683.00 805.08 51.42 o -1 10 1 1359.27 1505.85 67.04 o 0 10 1 135.57 154.44 22.66 o 1 10 1 1334.72 1421.85 46.05 o 2 10 1 640.93 667.00 46.69 o 3 10 1 293.47 381.14 42.78 o 4 10 1 85.70 23.86 26.17 o 5 10 1 279.98 327.42 54.05 o 6 10 1 25.90 48.33 23.62 o 7 10 1 99.46 170.44 40.58 o 8 10 1 25.95 26.41 24.47 o -8 11 1 4.37 3.88 23.62 o -7 11 1 123.83 271.36 56.57 o -6 11 1 51.62 14.41 23.98 o -5 11 1 26.91 -4.36 17.56 o -4 11 1 59.44 60.69 27.62 o -3 11 1 361.22 366.87 43.63 o -2 11 1 509.61 579.86 48.86 o -1 11 1 228.53 261.26 28.65 o 0 11 1 39.59 36.09 17.32 o 1 11 1 199.37 224.71 24.20 o 2 11 1 560.06 591.55 48.01 o 3 11 1 340.39 350.37 47.39 o 4 11 1 75.39 37.07 23.50 o 5 11 1 27.91 17.68 19.38 o 6 11 1 55.51 11.14 26.29 o 7 11 1 118.33 72.93 43.85 o 8 11 1 7.37 0.12 19.02 o -8 12 1 11.82 -7.39 24.23 o -7 12 1 34.27 35.49 26.89 o -6 12 1 181.15 261.45 48.46 o -5 12 1 10.49 23.86 24.95 o -4 12 1 102.13 187.53 41.43 o -3 12 1 35.47 16.84 20.47 o -2 12 1 19.30 36.22 23.01 o -1 12 1 259.92 230.00 31.48 o 0 12 1 617.68 721.37 40.38 o 1 12 1 254.16 257.99 54.41 o 2 12 1 17.26 6.66 15.02 o 3 12 1 39.97 19.26 16.84 o 4 12 1 84.80 46.03 29.68 o 5 12 1 10.68 1.33 15.75 o 6 12 1 178.58 177.85 51.49 o 7 12 1 33.17 50.63 33.55 o 8 12 1 11.38 16.72 28.71 o -7 13 1 32.41 54.02 28.83 o -6 13 1 9.93 -11.63 15.26 o -5 13 1 0.96 22.65 20.59 o -4 13 1 88.25 94.73 27.14 o -3 13 1 122.80 182.57 48.94 o -2 13 1 184.65 146.60 42.89 o -1 13 1 162.70 164.34 32.29 o 0 13 1 50.07 18.16 15.14 o 1 13 1 158.46 133.84 47.13 o 2 13 1 181.26 145.27 33.80 o 3 13 1 93.44 123.32 36.83 o 4 13 1 83.25 60.57 30.04 o 5 13 1 1.62 -3.03 13.93 o 6 13 1 8.73 14.05 16.72 o 7 13 1 34.10 31.25 30.28 o -6 14 1 5.68 7.27 18.65 o -5 14 1 65.04 46.15 27.26 o -4 14 1 9.35 3.51 12.96 o -3 14 1 20.99 12.23 18.29 o -2 14 1 31.95 44.33 30.65 o -1 14 1 154.64 208.75 33.62 o 0 14 1 77.23 59.48 20.38 o 1 14 1 158.85 135.10 35.11 o 2 14 1 34.88 5.81 15.63 o 3 14 1 25.63 22.17 25.19 o 4 14 1 10.31 2.54 16.47 o 5 14 1 57.69 68.68 36.70 o 6 14 1 4.18 28.71 22.17 o -6 15 1 18.94 24.10 22.65 o -5 15 1 4.71 20.47 22.04 o -4 15 1 20.09 12.23 12.60 o -3 15 1 39.20 -0.24 19.14 o -2 15 1 82.53 110.60 32.59 o -1 15 1 35.33 30.79 21.32 o 0 15 1 0.62 -7.57 7.57 o 1 15 1 32.26 27.00 15.54 o 2 15 1 83.35 155.78 35.13 o 3 15 1 42.05 9.45 19.87 o 4 15 1 19.66 22.17 16.96 o 5 15 1 8.20 17.44 23.50 o 6 15 1 14.99 2.79 20.11 o -5 16 1 14.76 -8.96 21.80 o -4 16 1 16.35 -3.27 21.20 o -3 16 1 23.86 19.74 20.59 o -2 16 1 8.45 7.87 18.65 o -1 16 1 38.51 34.89 17.39 o 0 16 1 73.54 115.10 29.16 o 1 16 1 34.68 31.94 16.70 o 2 16 1 11.56 13.93 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