#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/28/2012886.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_2012886_Fobs loop_ _publ_author_name 'Lee, Yong-Min' 'Kang, Sung Kwon' 'Kim, Young-Inn' 'Choi, Sung-Nak' _publ_section_title ; Dibromo[(--)-sparteine-\k^2^N,N']zinc(II) ; _journal_issue 8 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m453 _journal_page_last m454 _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 11.1770 _cell_length_b 12.0378 _cell_length_c 12.7533 _exptl_crystal_F_000 920.00 _reflns_d_resolution_high 0.7704 _[local]_cod_data_source_file ln1140Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' spznbr2 in P 21 21 21' _shelx_refln_list_code 4 _shelx_f_calc_maximum 277.57 _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+1/2, -y+1/2, -z' '-x, 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 57958.40 60315.75 502.40 o 4 0 0 2323.00 2274.04 33.37 o 6 0 0 8999.92 8417.92 75.61 o 8 0 0 11524.33 10720.75 114.93 o 10 0 0 3329.40 3129.36 108.56 o 12 0 0 256.34 182.70 124.91 o 14 0 0 1.32 62.08 100.21 o 1 1 0 168.23 143.11 17.65 o 2 1 0 10632.97 10806.96 61.42 o 3 1 0 666.70 604.86 20.68 o 4 1 0 19558.48 17584.99 275.78 o 5 1 0 2698.44 2463.29 92.42 o 6 1 0 7554.76 6773.61 69.66 o 7 1 0 2324.67 2152.29 55.91 o 8 1 0 695.02 740.17 100.22 o 9 1 0 84.89 37.14 48.72 o 10 1 0 27.10 -27.36 61.16 o 11 1 0 448.84 407.32 65.54 o 12 1 0 78.67 53.78 80.08 o 13 1 0 126.07 75.29 92.60 o 14 1 0 142.48 81.92 98.24 o 0 2 0 42525.56 35667.51 247.64 o 1 2 0 2239.68 2088.86 17.52 o 2 2 0 13.33 11.09 18.36 o 3 2 0 98.59 81.20 17.82 o 4 2 0 1373.72 1399.62 30.30 o 5 2 0 235.71 253.51 23.58 o 6 2 0 120.15 84.31 27.28 o 7 2 0 6497.61 6000.43 82.32 o 8 2 0 2799.43 2546.48 129.92 o 9 2 0 737.59 780.10 54.54 o 10 2 0 934.92 900.32 65.09 o 11 2 0 354.28 353.81 65.91 o 12 2 0 226.16 211.39 71.30 o 13 2 0 69.80 166.27 78.18 o 14 2 0 2.18 -71.84 109.38 o 1 3 0 6013.14 5682.67 63.56 o 2 3 0 4816.23 4462.88 40.28 o 3 3 0 1935.71 1924.70 41.02 o 4 3 0 3608.54 3925.51 70.39 o 5 3 0 58.67 109.31 24.31 o 6 3 0 845.43 912.64 54.45 o 7 3 0 1.04 27.40 53.16 o 8 3 0 30.26 51.95 42.90 o 9 3 0 500.80 418.18 53.37 o 10 3 0 8.25 -2.90 59.03 o 11 3 0 54.92 102.88 66.77 o 12 3 0 47.83 65.26 72.39 o 13 3 0 5.31 -64.72 97.58 o 14 3 0 219.84 273.68 94.87 o 0 4 0 1608.40 1613.17 28.15 o 1 4 0 1846.80 1756.88 31.52 o 2 4 0 327.26 317.72 20.86 o 3 4 0 2583.88 2449.93 38.69 o 4 4 0 817.99 830.18 30.73 o 5 4 0 24.56 16.93 29.33 o 6 4 0 2648.77 2930.49 62.57 o 7 4 0 373.60 302.57 45.73 o 8 4 0 2534.11 2644.88 80.96 o 9 4 0 1566.92 1618.85 67.37 o 10 4 0 66.03 68.85 58.00 o 11 4 0 1.18 -4.95 111.55 o 12 4 0 32.13 44.63 71.68 o 13 4 0 46.01 52.79 89.71 o 14 4 0 35.49 104.78 100.97 o 1 5 0 8342.10 7608.59 43.43 o 2 5 0 9825.41 8798.44 157.73 o 3 5 0 2496.18 2227.95 40.80 o 4 5 0 8635.06 7953.43 116.77 o 5 5 0 633.76 570.03 34.09 o 6 5 0 1599.22 1634.64 55.52 o 7 5 0 195.64 213.83 86.25 o 8 5 0 210.08 233.77 72.35 o 9 5 0 615.37 607.29 61.83 o 10 5 0 1632.85 1806.68 80.13 o 11 5 0 407.20 509.83 80.49 o 12 5 0 196.77 259.67 78.73 o 13 5 0 137.90 50.24 105.25 o 0 6 0 20075.57 19441.80 170.68 o 1 6 0 1804.94 1693.87 26.90 o 2 6 0 10052.15 9343.16 78.16 o 3 6 0 17177.68 15178.96 246.08 o 4 6 0 140.42 161.54 28.99 o 5 6 0 10405.82 9784.36 106.62 o 6 6 0 2386.51 2335.94 128.43 o 7 6 0 2338.70 2502.94 72.25 o 8 6 0 1364.65 1227.82 106.26 o 9 6 0 274.15 222.00 71.20 o 10 6 0 358.42 367.60 70.91 o 11 6 0 233.12 188.78 76.62 o 12 6 0 153.17 155.08 81.97 o 13 6 0 37.01 -113.82 113.82 o 1 7 0 13890.95 12960.98 68.79 o 2 7 0 4355.65 4175.36 104.77 o 3 7 0 2373.38 2347.88 57.35 o 4 7 0 3911.18 3648.48 106.39 o 5 7 0 940.74 831.98 93.31 o 6 7 0 4930.46 4946.79 91.79 o 7 7 0 2360.00 2274.05 141.25 o 8 7 0 2073.89 2202.51 77.43 o 9 7 0 1794.15 1756.78 83.72 o 10 7 0 26.90 -5.44 73.28 o 11 7 0 15.61 27.23 199.09 o 12 7 0 6.11 15.32 105.04 o 0 8 0 982.37 955.68 46.75 o 1 8 0 37.70 66.00 31.68 o 2 8 0 1088.74 983.37 48.42 o 3 8 0 141.84 101.12 52.55 o 4 8 0 2783.88 2576.26 67.22 o 5 8 0 6.09 -23.53 53.46 o 6 8 0 840.14 748.07 64.01 o 7 8 0 82.48 176.96 51.72 o 8 8 0 53.94 77.01 59.02 o 9 8 0 1.40 70.50 90.39 o 10 8 0 388.52 457.12 81.63 o 11 8 0 199.34 309.50 83.55 o 12 8 0 169.89 159.25 98.65 o 1 9 0 2458.69 2520.03 47.72 o 2 9 0 2299.68 2179.51 67.48 o 3 9 0 30.34 29.19 60.55 o 4 9 0 821.13 762.39 117.51 o 5 9 0 51.28 34.21 52.98 o 6 9 0 928.31 827.12 62.86 o 7 9 0 33.30 -29.73 68.52 o 8 9 0 239.54 116.56 68.23 o 9 9 0 174.08 186.55 70.23 o 10 9 0 18.19 52.77 83.61 o 11 9 0 3.62 -52.84 106.40 o 0 10 0 915.12 938.89 57.33 o 1 10 0 311.67 368.42 47.74 o 2 10 0 78.13 68.01 74.12 o 3 10 0 366.52 336.62 54.79 o 4 10 0 352.99 374.29 137.65 o 5 10 0 7.84 -27.47 63.01 o 6 10 0 776.89 774.86 67.54 o 7 10 0 51.86 115.83 94.59 o 8 10 0 194.19 121.40 78.78 o 9 10 0 0.45 -84.85 86.28 o 10 10 0 14.54 -101.02 101.02 o 11 10 0 96.93 118.99 95.95 o 1 11 0 2946.35 3229.21 61.44 o 2 11 0 1450.24 1444.74 84.69 o 3 11 0 910.23 851.23 66.84 o 4 11 0 668.73 754.95 141.93 o 5 11 0 805.25 937.10 71.10 o 6 11 0 36.20 174.15 63.06 o 7 11 0 598.90 624.48 77.62 o 8 11 0 565.81 686.62 83.14 o 9 11 0 484.76 371.66 164.03 o 10 11 0 213.40 439.12 91.11 o 0 12 0 151.45 131.52 78.18 o 1 12 0 780.31 890.37 91.79 o 2 12 0 238.50 252.65 66.66 o 3 12 0 3768.29 4317.06 109.93 o 4 12 0 252.26 142.09 68.66 o 5 12 0 2760.20 2988.30 103.16 o 6 12 0 78.73 71.38 69.95 o 7 12 0 278.68 503.10 125.24 o 8 12 0 8.73 92.29 81.09 o 9 12 0 0.73 24.93 189.12 o 1 13 0 2646.31 3080.63 82.57 o 2 13 0 199.15 365.27 126.94 o 3 13 0 1021.40 1106.17 82.07 o 4 13 0 4.66 38.03 74.97 o 5 13 0 59.68 113.19 77.03 o 6 13 0 163.22 130.31 138.33 o 7 13 0 225.27 315.52 87.26 o 8 13 0 10.07 -33.10 106.17 o 0 14 0 118.23 89.49 81.30 o 1 14 0 41.97 -5.29 61.46 o 2 14 0 117.98 248.94 76.18 o 3 14 0 61.57 -84.14 131.28 o 4 14 0 194.10 235.96 86.26 o 5 14 0 145.61 244.48 87.92 o 6 14 0 52.12 118.94 115.89 o 1 15 0 1.78 -14.43 66.73 o 2 15 0 163.86 122.87 187.63 o 3 15 0 41.85 26.35 97.45 o 4 15 0 477.37 561.56 101.17 o 1 0 1 8412.05 8599.51 29.55 o 2 0 1 24250.70 22779.11 103.95 o 3 0 1 14775.10 13561.40 82.47 o 4 0 1 47296.18 41611.96 380.41 o 5 0 1 3587.30 3202.76 44.78 o 6 0 1 13965.01 12433.85 90.86 o 7 0 1 2297.13 2107.59 98.80 o 8 0 1 2158.05 1930.81 60.22 o 9 0 1 452.73 407.16 51.35 o 10 0 1 129.09 177.46 51.08 o 11 0 1 68.12 113.83 58.54 o 12 0 1 262.81 306.89 83.07 o 13 0 1 313.60 448.83 81.27 o 14 0 1 99.74 54.90 95.13 o -14 1 1 12.61 0.00 145.11 o -13 1 1 12.04 0.00 127.08 o -12 1 1 187.89 363.05 96.29 o -11 1 1 932.18 819.28 99.14 o -10 1 1 915.59 829.72 87.75 o -9 1 1 2534.16 2399.65 97.92 o -8 1 1 3036.42 2863.33 97.37 o -7 1 1 3683.66 3182.31 91.41 o -6 1 1 912.52 846.54 46.79 o -5 1 1 67.50 66.05 31.60 o -4 1 1 5866.25 5585.48 70.52 o -3 1 1 1992.60 2028.46 40.41 o -2 1 1 11934.87 12688.54 97.10 o -1 1 1 26000.67 25303.38 2060.53 o 0 1 1 19859.49 19369.16 94.66 o 1 1 1 27156.31 26784.24 2031.58 o 2 1 1 12272.56 13206.06 99.41 o 3 1 1 1809.31 1806.04 39.19 o 4 1 1 5743.98 5542.22 71.20 o 5 1 1 90.43 185.93 30.51 o 6 1 1 1013.66 953.40 48.55 o 7 1 1 4100.52 3903.94 97.65 o 8 1 1 3275.89 3038.28 98.19 o 9 1 1 2658.65 2494.72 105.24 o 10 1 1 766.37 824.70 85.30 o 11 1 1 1022.08 1062.03 101.31 o 12 1 1 179.07 170.07 99.27 o 13 1 1 13.66 -63.47 130.33 o 14 1 1 14.87 -130.33 150.54 o -14 2 1 113.72 -32.96 144.71 o -13 2 1 412.71 406.86 115.82 o -12 2 1 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81.78 o 6 5 1 4156.04 4248.00 107.82 o 7 5 1 3682.48 3638.80 114.46 o 8 5 1 2127.49 2125.02 102.26 o 9 5 1 1635.07 1814.99 107.00 o 10 5 1 300.76 219.43 91.00 o 11 5 1 135.83 274.90 98.05 o 12 5 1 39.92 -100.63 112.43 o 13 5 1 29.82 84.90 143.21 o -13 6 1 66.86 -142.81 159.62 o -12 6 1 122.25 164.51 115.95 o -11 6 1 215.81 58.59 124.63 o -10 6 1 969.50 1112.21 108.63 o -9 6 1 835.94 766.79 97.78 o -8 6 1 528.02 592.39 83.00 o -7 6 1 2010.09 1960.78 97.65 o -6 6 1 3302.80 3445.68 105.78 o -5 6 1 1538.67 1519.89 76.22 o -4 6 1 8761.16 8146.11 116.36 o -3 6 1 7136.06 6445.17 99.68 o -2 6 1 8411.05 7713.08 102.39 o -1 6 1 24723.74 21957.59 146.91 o 0 6 1 3112.89 2771.20 71.61 o 1 6 1 25410.24 22698.43 281.68 o 2 6 1 8184.26 7725.15 102.39 o 3 6 1 7157.31 6654.43 99.95 o 4 6 1 8833.88 8274.81 118.53 o 5 6 1 1543.53 1359.85 73.37 o 6 6 1 3309.24 3414.08 104.56 o 7 6 1 2252.44 2379.58 101.44 o 8 6 1 531.61 653.14 82.86 o 9 6 1 738.46 915.29 95.48 o 10 6 1 876.52 824.43 108.36 o 11 6 1 222.01 257.13 105.65 o 12 6 1 125.49 175.76 119.34 o 13 6 1 77.83 -137.38 150.40 o -12 7 1 286.94 136.84 133.99 o -11 7 1 114.28 28.48 127.75 o -10 7 1 980.13 1002.09 118.26 o -9 7 1 143.12 -19.12 111.21 o -8 7 1 420.40 391.26 83.54 o -7 7 1 192.80 203.43 70.12 o -6 7 1 201.48 416.08 65.23 o -5 7 1 3377.43 3285.65 102.53 o -4 7 1 3231.66 2868.48 95.75 o -3 7 1 6388.65 5762.33 115.01 o -2 7 1 5102.11 4591.53 89.64 o -1 7 1 3774.20 3550.73 55.42 o 0 7 1 5968.25 5667.86 67.42 o 1 7 1 4172.62 3948.99 72.56 o 2 7 1 5291.85 4821.00 93.03 o 3 7 1 6421.32 5812.91 117.18 o 4 7 1 3223.84 3039.36 93.71 o 5 7 1 3361.85 3252.01 101.58 o 6 7 1 241.79 236.25 66.32 o 7 7 1 182.19 279.24 72.83 o 8 7 1 412.81 359.93 85.98 o 9 7 1 168.45 100.63 93.17 o 10 7 1 1001.55 976.73 118.94 o 11 7 1 114.33 56.96 129.38 o 12 7 1 303.58 527.97 136.03 o -12 8 1 3.78 16.41 153.25 o -11 8 1 2.96 -140.23 142.67 o -10 8 1 581.37 586.28 120.97 o -9 8 1 2.87 -115.28 115.28 o -8 8 1 1627.89 1726.98 117.04 o -7 8 1 688.48 507.22 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