#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/08/2230830.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_2230830_Fobs loop_ _publ_author_name 'Rowthu, Sankara Rao' 'Shin, Jong Won' 'Kim, Seung-Hui' 'Kim, Jong Jin' 'Min, Kil Sik' _publ_section_title ; Diazido{(S)-1-phenyl-N,N-bis[(2-pyridyl)methyl]ethanamine}copper(II) ; _journal_coeditor_code PK2326 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m873 _journal_page_last m874 _journal_volume 67 _journal_year 2011 _space_group_IT_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _cell_angle_alpha 90.000 _cell_angle_beta 98.413 _cell_angle_gamma 90.000 _cell_length_a 6.9972 _cell_length_b 14.5060 _cell_length_c 10.2828 _exptl_crystal_F_000 466.00 _reflns_d_resolution_high 0.7486 _[local]_cod_data_source_file pk2326Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' chiral-m in P2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 100.18 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, 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 1 -19 0 1.17 25.52 15.30 o 0 -18 0 7.67 19.70 18.78 o 1 -18 0 18.91 14.81 13.61 o 2 -18 0 34.42 21.00 14.21 o 3 -18 0 25.47 -7.19 12.79 o 1 -17 0 5.81 -4.91 21.79 o 2 -17 0 10.40 3.93 10.32 o 3 -17 0 7.06 11.75 11.55 o 4 -17 0 17.27 9.00 13.68 o 0 -16 0 100.86 155.41 56.90 o 1 -16 0 106.59 193.78 44.28 o 2 -16 0 64.80 61.19 29.83 o 3 -16 0 76.26 -0.86 15.05 o 4 -16 0 26.71 0.12 16.27 o 5 -16 0 10.93 -11.10 11.76 o 1 -15 0 36.59 38.22 27.55 o 2 -15 0 61.40 38.67 27.34 o 3 -15 0 73.85 84.67 29.34 o 4 -15 0 23.48 2.60 14.11 o 5 -15 0 24.99 -4.10 19.18 o 0 -14 0 468.58 636.64 88.87 o 1 -14 0 133.15 189.59 41.97 o 2 -14 0 147.55 184.41 37.14 o 3 -14 0 100.76 64.42 26.56 o 4 -14 0 66.32 92.58 28.11 o 5 -14 0 29.74 -2.17 8.92 o 6 -14 0 24.47 -4.23 9.59 o 1 -13 0 55.00 53.58 29.57 o 2 -13 0 21.82 61.29 27.07 o 3 -13 0 53.56 59.15 24.62 o 4 -13 0 69.92 101.23 29.07 o 5 -13 0 74.97 50.81 20.04 o 6 -13 0 21.81 -0.69 9.61 o 0 -12 0 275.29 331.13 66.05 o 1 -12 0 734.06 757.71 60.71 o 2 -12 0 199.09 196.83 35.02 o 3 -12 0 363.45 405.38 40.48 o 4 -12 0 160.53 132.35 28.55 o 5 -12 0 48.86 51.72 20.62 o 6 -12 0 32.08 -6.62 11.92 o 7 -12 0 14.22 -7.57 8.28 o 1 -11 0 170.49 119.57 31.36 o 2 -11 0 15.16 -13.87 30.62 o 3 -11 0 4.60 -12.61 14.02 o 4 -11 0 28.18 20.42 16.82 o 5 -11 0 83.14 126.80 25.93 o 6 -11 0 119.24 58.67 21.82 o 7 -11 0 54.34 -7.37 7.37 o 0 -10 0 1253.82 1202.20 98.57 o 1 -10 0 884.06 950.38 61.49 o 2 -10 0 637.01 692.38 36.78 o 3 -10 0 125.97 145.17 18.95 o 4 -10 0 389.49 424.92 37.72 o 5 -10 0 53.72 64.02 16.21 o 6 -10 0 48.72 48.89 15.66 o 7 -10 0 2.98 1.11 6.74 o 1 -9 0 345.06 349.68 39.07 o 2 -9 0 34.81 38.44 14.14 o 3 -9 0 50.32 24.10 12.07 o 4 -9 0 188.77 224.13 22.90 o 5 -9 0 114.40 134.73 19.67 o 6 -9 0 155.23 220.04 32.16 o 7 -9 0 109.36 5.31 8.47 o 8 -9 0 21.80 14.82 11.55 o 0 -8 0 652.76 642.93 66.55 o 1 -8 0 288.03 264.83 32.01 o 2 -8 0 1285.31 1323.21 47.52 o 3 -8 0 455.36 461.52 21.75 o 4 -8 0 375.56 372.96 35.87 o 5 -8 0 640.94 694.39 35.38 o 6 -8 0 60.86 63.77 24.60 o 7 -8 0 33.54 28.47 20.39 o 8 -8 0 12.18 -11.67 13.36 o 1 -7 0 317.22 312.17 35.45 o 2 -7 0 211.71 192.00 16.61 o 3 -7 0 458.94 446.23 19.93 o 4 -7 0 200.89 232.33 15.03 o 5 -7 0 6.00 10.14 14.92 o 6 -7 0 372.69 429.94 50.17 o 7 -7 0 84.73 131.20 35.07 o 8 -7 0 111.44 -1.81 12.27 o 0 -6 0 568.22 573.64 52.60 o 1 -6 0 2130.90 2092.58 77.82 o 2 -6 0 1494.10 1471.83 38.87 o 3 -6 0 681.31 625.05 22.33 o 4 -6 0 181.59 196.97 15.74 o 5 -6 0 497.69 543.90 52.47 o 6 -6 0 82.63 106.29 30.85 o 7 -6 0 84.74 113.96 32.07 o 8 -6 0 3.80 -4.98 10.87 o 1 -5 0 425.24 447.25 28.63 o 2 -5 0 614.70 610.57 20.43 o 3 -5 0 1333.83 1366.78 87.43 o 4 -5 0 698.48 737.51 33.68 o 5 -5 0 462.67 504.82 49.79 o 6 -5 0 5.02 -1.30 12.01 o 7 -5 0 248.10 334.75 46.68 o 8 -5 0 53.37 -2.02 10.97 o 0 -4 0 540.82 520.23 46.23 o 1 -4 0 1462.35 1439.35 53.54 o 2 -4 0 2123.79 2163.78 75.88 o 3 -4 0 2421.38 2420.31 101.32 o 4 -4 0 611.96 622.15 41.21 o 5 -4 0 225.59 231.90 18.47 o 6 -4 0 328.39 326.00 41.75 o 7 -4 0 52.51 58.69 23.04 o 8 -4 0 1.90 -5.73 12.16 o 9 -4 0 5.77 -11.18 14.16 o 1 -3 0 7445.66 7860.86 151.48 o 2 -3 0 976.58 969.50 44.60 o 3 -3 0 1158.75 1172.86 45.42 o 4 -3 0 1630.64 1654.68 46.85 o 5 -3 0 1196.79 1219.52 51.03 o 6 -3 0 385.09 379.83 44.79 o 7 -3 0 131.81 121.80 34.42 o 8 -3 0 68.66 -4.06 13.56 o 9 -3 0 15.18 24.62 18.19 o 0 -2 0 6065.50 6092.03 246.62 o 1 -2 0 9802.78 10201.04 294.21 o 2 -2 0 4659.38 4693.85 133.74 o 3 -2 0 1965.11 2006.15 53.48 o 4 -2 0 644.40 657.71 23.24 o 5 -2 0 208.18 225.62 32.69 o 6 -2 0 36.66 43.74 19.38 o 7 -2 0 31.28 52.20 22.38 o 8 -2 0 9.48 -0.86 13.79 o 9 -2 0 21.10 -13.04 13.04 o 1 -1 0 753.67 723.96 24.86 o 2 -1 0 5600.77 5952.57 143.04 o 3 -1 0 28.35 33.87 5.21 o 4 -1 0 425.54 380.35 17.06 o 5 -1 0 999.04 976.60 45.98 o 6 -1 0 658.90 638.48 36.35 o 7 -1 0 139.14 119.17 32.72 o 8 -1 0 90.31 19.10 19.44 o 9 -1 0 10.00 -10.51 13.23 o 1 0 0 6194.70 6318.33 147.76 o 2 0 0 2349.50 2392.01 60.63 o 3 0 0 4.23 3.90 3.68 o 4 0 0 78.42 100.41 9.68 o 5 0 0 161.68 154.51 13.02 o 6 0 0 255.15 207.53 20.80 o 7 0 0 6.44 -1.85 9.91 o 8 0 0 16.41 38.72 18.89 o 9 0 0 1.73 0.52 13.26 o 1 1 0 766.14 752.87 20.89 o 2 1 0 5818.53 6101.53 144.60 o 3 1 0 36.00 36.11 6.18 o 4 1 0 442.18 421.08 19.22 o 5 1 0 1013.54 1038.94 36.90 o 6 1 0 618.13 583.02 36.54 o 7 1 0 138.85 130.87 19.52 o 8 1 0 100.90 62.89 22.79 o 9 1 0 8.35 -1.54 13.34 o 1 2 0 10035.76 10331.54 239.93 o 2 2 0 4249.74 4297.63 109.59 o 3 2 0 1993.45 2033.30 56.67 o 4 2 0 670.47 640.40 26.15 o 5 2 0 234.24 229.96 20.48 o 6 2 0 38.10 39.46 12.33 o 7 2 0 30.53 25.25 11.37 o 8 2 0 7.65 -10.95 10.95 o 9 2 0 20.59 -13.56 13.56 o 1 3 0 7579.07 7798.88 229.59 o 2 3 0 1063.45 1041.33 32.11 o 3 3 0 1264.78 1299.01 40.05 o 4 3 0 1666.21 1649.02 51.60 o 5 3 0 1194.27 1165.06 42.84 o 6 3 0 342.00 357.83 28.95 o 7 3 0 148.09 194.64 23.71 o 8 3 0 55.20 12.36 14.62 o 9 3 0 23.03 -1.31 13.25 o 2 4 0 2196.72 2173.26 60.05 o 3 4 0 2502.18 2420.28 68.12 o 4 4 0 663.30 656.70 31.30 o 5 4 0 186.13 171.86 21.26 o 6 4 0 287.63 268.94 26.09 o 7 4 0 40.80 26.37 18.51 o 8 4 0 1.29 8.04 11.61 o 9 4 0 6.13 -6.55 13.66 o 2 5 0 655.55 679.76 44.88 o 3 5 0 1351.96 1366.80 44.87 o 4 5 0 738.02 727.43 39.64 o 5 5 0 482.78 476.35 33.12 o 6 5 0 19.31 33.18 13.25 o 7 5 0 238.17 286.60 44.16 o 8 5 0 52.55 10.76 11.72 o 4 6 0 170.05 161.67 20.21 o 5 6 0 548.83 554.76 36.62 o 6 6 0 66.22 72.33 25.34 o 7 6 0 73.15 28.93 21.47 o 8 6 0 2.50 1.72 11.33 o 5 7 0 1.25 1.75 12.97 o 6 7 0 388.59 356.04 47.59 o 7 7 0 90.60 65.57 28.63 o 8 7 0 112.31 5.25 14.39 o 7 8 0 33.34 3.62 16.11 o 8 8 0 14.64 -12.33 12.33 o -1 -19 1 10.51 27.14 16.24 o 0 -19 1 2.76 47.36 16.95 o 1 -19 1 19.46 29.89 14.63 o -3 -18 1 2.38 -8.63 29.37 o -2 -18 1 21.21 4.35 38.06 o -1 -18 1 8.46 13.12 27.28 o 0 -18 1 31.58 -0.47 10.92 o 1 -18 1 35.36 24.95 12.97 o 2 -18 1 47.18 8.50 15.04 o 3 -18 1 39.87 -1.42 16.89 o -4 -17 1 30.79 15.98 16.67 o -3 -17 1 46.44 29.78 16.03 o -2 -17 1 7.53 13.14 18.13 o -1 -17 1 18.72 -7.87 28.41 o 0 -17 1 13.26 27.20 26.80 o 1 -17 1 6.67 17.39 23.26 o 2 -17 1 11.76 4.23 9.78 o 3 -17 1 2.52 -5.30 12.20 o 4 -17 1 12.56 -3.27 21.35 o -5 -16 1 7.51 -2.17 14.15 o -4 -16 1 4.16 10.10 13.63 o -3 -16 1 14.92 14.52 25.32 o -2 -16 1 11.35 36.37 25.94 o -1 -16 1 39.54 100.52 39.68 o 0 -16 1 59.69 60.39 33.85 o 1 -16 1 98.28 85.70 34.01 o 2 -16 1 123.44 143.92 37.24 o 3 -16 1 89.22 14.74 15.11 o 4 -16 1 48.43 -4.97 11.67 o 5 -16 1 11.96 -13.21 30.47 o -5 -15 1 37.44 28.83 64.36 o -4 -15 1 91.21 70.08 67.44 o -3 -15 1 73.30 41.92 30.35 o -2 -15 1 98.97 113.32 34.59 o -1 -15 1 73.50 112.53 37.87 o 0 -15 1 77.82 117.00 37.65 o 1 -15 1 23.30 34.10 31.41 o 2 -15 1 7.80 44.39 27.22 o 3 -15 1 7.52 19.77 21.84 o 4 -15 1 2.40 -8.79 12.79 o 5 -15 1 7.57 3.65 14.65 o -6 -14 1 2.62 12.64 12.49 o -5 -14 1 10.61 22.29 29.33 o -4 -14 1 5.11 5.40 26.19 o -3 -14 1 27.10 6.35 20.52 o -2 -14 1 47.88 36.93 16.28 o -1 -14 1 38.95 55.67 31.55 o 0 -14 1 224.64 260.77 45.20 o 1 -14 1 136.30 147.27 37.49 o 2 -14 1 251.65 277.46 44.87 o 3 -14 1 215.30 295.97 43.71 o 4 -14 1 69.67 99.35 26.67 o 6 -14 1 19.98 -1.64 11.34 o -6 -13 1 103.03 22.71 40.94 o -5 -13 1 70.70 95.40 26.04 o -4 -13 1 125.76 146.77 30.79 o -3 -13 1 144.87 174.10 35.12 o -2 -13 1 186.49 216.39 27.10 o -1 -13 1 199.71 264.83 45.26 o 0 -13 1 36.73 48.52 29.53 o 1 -13 1 244.72 313.39 46.82 o 2 -13 1 37.07 38.38 25.42 o 3 -13 1 12.82 -0.37 18.37 o 4 -13 1 54.81 89.07 25.71 o 5 -13 1 40.92 10.33 13.64 o 6 -13 1 5.15 7.89 17.24 o -7 -12 1 0.33 2.89 11.97 o -6 -12 1 14.36 19.73 15.74 o -5 -12 1 9.64 -8.87 13.57 o -4 -12 1 28.06 5.19 16.00 o -3 -12 1 14.09 25.89 14.26 o -2 -12 1 223.83 227.90 27.00 o -1 -12 1 343.16 322.89 45.64 o 0 -12 1 119.05 159.26 38.77 o 1 -12 1 172.40 138.67 36.12 o 2 -12 1 125.54 105.21 28.56 o 3 -12 1 222.73 188.87 32.76 o 4 -12 1 167.21 223.73 34.45 o 5 -12 1 62.79 125.99 28.03 o 6 -12 1 26.63 4.75 12.27 o 7 -12 1 44.42 -2.62 8.42 o -7 -11 1 55.18 34.59 21.79 o -6 -11 1 58.37 79.55 18.17 o -5 -11 1 102.65 174.88 30.26 o -4 -11 1 125.37 134.61 26.99 o -3 -11 1 250.25 276.71 26.09 o -2 -11 1 553.62 601.17 36.70 o -1 -11 1 823.74 811.09 69.89 o 0 -11 1 307.36 336.52 45.26 o 1 -11 1 200.26 176.59 38.79 o 2 -11 1 20.09 29.92 21.50 o 3 -11 1 182.10 207.92 45.06 o 4 -11 1 31.61 32.01 17.04 o 5 -11 1 42.26 38.83 14.78 o 6 -11 1 31.98 7.34 10.46 o 7 -11 1 9.86 4.74 7.98 o -7 -10 1 24.01 19.77 14.96 o -6 -10 1 20.97 18.62 13.40 o -5 -10 1 47.31 50.84 14.20 o -4 -10 1 3.18 17.36 14.66 o -3 -10 1 163.00 180.05 21.59 o -2 -10 1 331.80 352.45 29.07 o -1 -10 1 460.09 442.04 45.68 o 0 -10 1 1119.81 997.68 63.55 o 1 -10 1 566.79 499.23 46.51 o 2 -10 1 59.56 73.49 23.66 o 3 -10 1 289.70 312.09 35.04 o 4 -10 1 114.17 117.45 18.27 o 5 -10 1 181.91 214.91 26.58 o 6 -10 1 115.74 146.27 23.11 o -8 -9 1 37.56 33.47 34.32 o -7 -9 1 89.59 89.81 46.97 o -6 -9 1 83.88 132.08 20.54 o -5 -9 1 361.68 370.04 26.87 o -4 -9 1 355.60 409.72 27.36 o -3 -9 1 461.55 505.94 29.66 o -2 -9 1 807.83 920.30 41.60 o -1 -9 1 431.60 391.13 51.64 o 0 -9 1 670.35 634.54 49.22 o 1 -9 1 77.41 79.72 23.76 o 2 -9 1 46.41 34.19 18.66 o 3 -9 1 50.57 30.55 27.64 o 4 -9 1 70.01 72.21 15.80 o 5 -9 1 40.52 38.88 21.61 o 6 -9 1 26.11 12.94 12.00 o 7 -9 1 2.42 -5.73 5.73 o 8 -9 1 14.49 -6.89 8.16 o -8 -8 1 12.38 -11.32 12.63 o -7 -8 1 33.88 21.28 16.38 o -6 -8 1 6.01 15.08 10.73 o -5 -8 1 106.83 101.12 18.82 o -4 -8 1 17.56 11.86 7.74 o -3 -8 1 304.74 304.43 18.22 o -2 -8 1 428.56 392.16 30.84 o -1 -8 1 418.45 353.37 35.11 o 0 -8 1 947.96 961.26 54.51 o 1 -8 1 1258.68 1324.43 101.22 o 2 -8 1 431.75 391.16 33.58 o 3 -8 1 279.93 301.15 16.45 o 4 -8 1 919.91 965.57 40.67 o 5 -8 1 370.86 354.08 44.08 o 6 -8 1 325.54 333.72 46.32 o 7 -8 1 47.54 0.81 12.87 o 8 -8 1 15.91 15.07 16.93 o -8 -7 1 15.30 -3.20 12.27 o -7 -7 1 138.50 164.76 39.06 o -6 -7 1 261.84 277.06 40.86 o -5 -7 1 411.81 414.90 47.12 o -4 -7 1 726.44 763.44 27.76 o -3 -7 1 481.47 496.17 21.28 o -2 -7 1 68.62 51.53 12.10 o -1 -7 1 391.75 331.43 54.06 o 0 -7 1 657.68 594.61 48.85 o 1 -7 1 163.62 141.86 35.29 o 2 -7 1 3.75 6.64 8.01 o 3 -7 1 4.33 -1.84 5.26 o 4 -7 1 35.35 33.49 11.83 o 5 -7 1 32.78 42.45 20.85 o 6 -7 1 77.57 94.43 31.80 o 7 -7 1 11.16 1.75 11.91 o 8 -7 1 19.91 22.21 14.05 o -8 -6 1 16.63 15.90 11.49 o -7 -6 1 65.92 73.30 27.71 o -6 -6 1 16.63 50.13 22.16 o -5 -6 1 39.42 57.38 21.91 o -4 -6 1 19.14 19.54 9.51 o -3 -6 1 937.59 919.22 29.22 o -2 -6 1 1904.70 1929.40 47.38 o -1 -6 1 100.49 102.86 18.40 o 0 -6 1 1081.07 1010.22 49.69 o 1 -6 1 2173.25 2237.28 79.91 o 2 -6 1 2097.21 2006.05 51.72 o 3 -6 1 973.18 974.22 28.56 o 4 -6 1 548.26 529.99 51.35 o 5 -6 1 183.73 248.29 35.83 o 6 -6 1 282.98 257.00 39.48 o 7 -6 1 128.55 138.43 35.67 o -7 -5 1 25.64 27.11 18.76 o -6 -5 1 56.57 95.90 26.58 o -5 -5 1 443.06 440.41 26.82 o -4 -5 1 1489.93 1444.51 62.85 o -3 -5 1 1002.47 1025.78 42.88 o -2 -5 1 723.67 701.20 35.96 o -1 -5 1 1125.05 1141.57 49.75 o 0 -5 1 1271.77 1140.96 64.66 o 1 -5 1 3390.90 3482.28 112.32 o 2 -5 1 286.00 297.93 16.91 o 3 -5 1 47.46 50.94 6.06 o 4 -5 1 127.68 120.69 12.69 o 5 -5 1 106.62 151.48 33.11 o 6 -5 1 23.39 38.31 20.82 o 7 -5 1 12.75 6.46 15.52 o 8 -5 1 20.14 23.51 13.49 o -9 -4 1 15.63 -5.22 14.08 o -8 -4 1 24.50 -5.89 12.02 o -7 -4 1 7.37 32.18 18.41 o -6 -4 1 16.34 13.56 14.55 o -5 -4 1 53.62 56.38 11.84 o -4 -4 1 94.41 88.13 12.67 o -3 -4 1 342.45 382.34 22.26 o -2 -4 1 1983.01 1990.13 46.02 o -1 -4 1 1113.92 1011.35 34.25 o 0 -4 1 1129.59 1076.65 47.20 o 1 -4 1 2739.88 2644.26 63.90 o 2 -4 1 2456.50 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