#------------------------------------------------------------------------------ #$Date: 2013-10-24 17:51:33 +0300 (Thu, 24 Oct 2013) $ #$Revision: 89414 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/83/2238398.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_2238398_Fobs loop_ _publ_author_name 'Datta, Amitabha' 'Clegg, Jack K.' 'Huang, Jui-Hsien' 'Sheu, Shiann-Cherng' _publ_section_title ; (Azido-\kN){(E)-2-[1-(pyridin-2-yl)ethylideneamino]phenolato-\k^3^N,N',O}copper(II) ; _journal_coeditor_code LR2111 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m468 _journal_volume 69 _journal_year 2013 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 92.810 _cell_angle_gamma 90.000 _cell_length_a 6.5881 _cell_length_b 10.1576 _cell_length_c 18.3884 _exptl_crystal_F_000 644.00 _reflns_d_resolution_high 0.8106 _[local]_cod_data_source_file lr2111Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' AD254A in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 277.03 _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+1/2' '-x, -y, -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 1 0 0 2110.90 1965.13 30.51 o 2 0 0 76745.71 70633.97 952.62 o 3 0 0 9433.58 9721.17 114.65 o 4 0 0 144.43 161.02 16.32 o 5 0 0 2029.81 1988.08 64.60 o 6 0 0 1317.95 1386.25 40.29 o 7 0 0 15.23 18.31 4.16 o 1 1 0 18307.65 18711.93 110.05 o 2 1 0 35138.35 35390.14 120.15 o 3 1 0 658.38 634.88 19.01 o 4 1 0 17464.96 18293.79 136.05 o 5 1 0 402.63 383.38 30.09 o 6 1 0 1317.09 1372.98 37.72 o 7 1 0 787.13 891.85 19.69 o 8 1 0 13.55 10.27 2.46 o 0 2 0 4490.50 4515.54 128.23 o 1 2 0 414.66 442.70 9.93 o 2 2 0 988.47 948.55 13.97 o 3 2 0 1702.23 1678.23 50.25 o 4 2 0 1665.67 1816.29 61.38 o 5 2 0 1405.45 1396.44 59.13 o 6 2 0 3744.74 3874.32 48.63 o 7 2 0 221.99 202.74 13.90 o 1 3 0 151.43 189.90 6.42 o 2 3 0 684.86 681.31 19.09 o 3 3 0 1043.25 1133.27 30.47 o 4 3 0 297.28 308.62 26.01 o 5 3 0 14.72 18.54 3.31 o 6 3 0 56.90 61.25 6.20 o 7 3 0 111.19 102.28 6.42 o 0 4 0 1383.46 1643.57 57.19 o 1 4 0 0.06 2.97 1.60 o 2 4 0 0.04 -0.15 4.05 o 3 4 0 98.78 107.75 10.53 o 4 4 0 69.38 69.26 12.44 o 5 4 0 95.42 94.17 6.52 o 6 4 0 6.50 8.36 2.58 o 7 4 0 322.18 327.15 33.12 o 1 5 0 1439.92 1531.58 47.17 o 2 5 0 96.64 77.08 7.36 o 3 5 0 138.99 127.52 11.08 o 4 5 0 33.22 23.96 7.81 o 5 5 0 287.16 282.64 11.11 o 6 5 0 0.46 1.87 2.74 o 7 5 0 351.84 352.10 24.22 o 0 6 0 366.16 287.83 20.77 o 1 6 0 761.52 803.22 37.85 o 2 6 0 772.50 690.44 20.44 o 3 6 0 1611.74 1616.11 40.93 o 4 6 0 0.03 -1.06 1.94 o 5 6 0 1283.58 1284.58 27.83 o 6 6 0 497.92 541.35 14.85 o 7 6 0 324.75 334.38 12.87 o 1 7 0 2431.13 2659.88 51.33 o 2 7 0 1792.40 1848.06 28.82 o 3 7 0 1208.72 1212.84 53.98 o 4 7 0 2024.56 2071.79 76.26 o 5 7 0 1.64 2.36 1.75 o 6 7 0 1031.92 1015.73 71.37 o 0 8 0 3361.18 3584.65 56.77 o 1 8 0 243.25 257.23 10.82 o 2 8 0 1671.96 1799.40 24.55 o 3 8 0 1282.57 1306.08 43.54 o 4 8 0 112.56 103.30 7.36 o 5 8 0 1115.93 1152.08 23.16 o 6 8 0 46.82 58.62 5.62 o 1 9 0 351.59 356.74 11.31 o 2 9 0 492.39 525.63 13.31 o 3 9 0 7.67 4.16 2.06 o 4 9 0 1032.45 1117.19 35.84 o 5 9 0 8.13 7.39 3.05 o 0 10 0 262.84 269.17 19.55 o 1 10 0 5.14 6.06 2.35 o 2 10 0 24.39 28.09 3.97 o 3 10 0 65.96 71.15 5.99 o 4 10 0 1.61 0.00 1.95 o 1 11 0 90.10 97.37 10.39 o 2 11 0 13.38 11.13 2.52 o 3 11 0 196.29 213.37 11.85 o 0 12 0 6.72 4.28 1.91 o 1 12 0 20.85 25.62 3.03 o 2 12 0 8.41 5.63 1.81 o -8 1 1 24.14 20.37 3.06 o -7 1 1 75.13 85.09 5.83 o -6 1 1 55.67 57.92 5.86 o -5 1 1 1284.19 1339.72 54.93 o -4 1 1 3534.18 3794.95 55.33 o -3 1 1 854.80 820.82 21.48 o -2 1 1 24404.62 25440.74 111.78 o -1 1 1 426.52 419.33 23.49 o 0 1 1 8696.87 8835.00 50.49 o 1 1 1 0.20 4.66 1.36 o 2 1 1 3709.42 3908.90 49.07 o 3 1 1 103.18 79.57 7.04 o 4 1 1 3494.40 3859.22 58.59 o 5 1 1 148.09 113.55 16.52 o 6 1 1 337.19 364.29 14.48 o 7 1 1 253.07 268.64 10.98 o 8 1 1 2.52 2.11 1.36 o -8 2 1 171.39 148.48 7.71 o -7 2 1 291.73 276.72 15.88 o -6 2 1 3743.76 3886.71 47.08 o -5 2 1 89.71 81.37 13.92 o -4 2 1 6308.90 6621.94 117.68 o -3 2 1 1805.71 1926.87 53.56 o -2 2 1 1948.07 1896.45 22.94 o -1 2 1 1658.50 1672.80 23.98 o 0 2 1 0.35 1.93 1.26 o 1 2 1 660.71 806.51 13.64 o 2 2 1 1146.31 1068.53 17.34 o 3 2 1 84.45 65.48 10.17 o 4 2 1 1531.52 1392.96 54.84 o 5 2 1 32.90 32.59 9.56 o 6 2 1 2229.00 2340.59 37.32 o 7 2 1 225.17 257.86 15.56 o -7 3 1 36.90 40.29 4.16 o -6 3 1 1007.55 1078.56 25.06 o -5 3 1 1178.97 1173.75 44.98 o -4 3 1 0.72 2.33 3.95 o -3 3 1 2324.30 2245.45 60.64 o -2 3 1 804.63 718.96 19.31 o -1 3 1 1202.59 1181.90 17.16 o 0 3 1 314.76 258.17 10.92 o 1 3 1 647.63 602.51 11.96 o 2 3 1 251.12 206.60 10.76 o 3 3 1 3069.47 2995.60 52.04 o 4 3 1 13.48 16.47 6.91 o 5 3 1 1218.71 1238.44 27.71 o 6 3 1 309.76 343.89 14.12 o 7 3 1 109.86 121.97 14.23 o -7 4 1 426.91 486.31 33.16 o -6 4 1 275.23 295.54 12.66 o -5 4 1 190.82 181.36 9.07 o -4 4 1 1767.95 1791.66 64.44 o -3 4 1 7.61 2.55 2.51 o -2 4 1 1806.97 1720.15 32.39 o -1 4 1 3624.89 3446.39 80.47 o 0 4 1 131.85 161.59 8.38 o 1 4 1 9751.21 10285.78 123.99 o 2 4 1 177.36 127.26 6.09 o 3 4 1 337.67 353.48 18.10 o 4 4 1 1480.35 1464.03 59.66 o 5 4 1 449.81 421.86 14.04 o 6 4 1 436.95 454.49 15.95 o 7 4 1 371.66 396.77 11.92 o -7 5 1 95.50 103.99 7.13 o -6 5 1 487.24 520.79 16.05 o -5 5 1 764.49 752.89 25.26 o -4 5 1 2.95 3.47 2.86 o -3 5 1 4457.05 4568.09 67.25 o -2 5 1 605.21 514.66 16.88 o -1 5 1 1897.46 2128.00 55.07 o 0 5 1 6314.82 6715.06 91.38 o 1 5 1 115.36 78.24 10.95 o 2 5 1 3415.65 3398.84 47.79 o 3 5 1 2345.64 2330.33 60.96 o 4 5 1 34.06 31.67 9.57 o 5 5 1 1352.17 1341.29 24.81 o 6 5 1 37.63 39.91 4.60 o 7 5 1 4.04 6.47 2.51 o -7 6 1 298.97 340.83 13.13 o -6 6 1 1014.57 1062.23 34.53 o -5 6 1 398.56 399.18 15.14 o -4 6 1 1645.52 1566.18 33.23 o -3 6 1 27.41 16.43 3.94 o -2 6 1 578.36 561.63 18.10 o -1 6 1 3520.60 3911.73 83.55 o 0 6 1 128.20 135.04 9.89 o 1 6 1 6790.45 7272.24 72.93 o 2 6 1 771.15 771.93 21.83 o 3 6 1 1398.45 1531.01 40.93 o 4 6 1 695.79 663.26 22.09 o 5 6 1 1.23 -3.28 3.79 o 6 6 1 143.35 149.20 12.26 o 7 6 1 68.12 76.90 6.14 o -6 7 1 2.24 2.17 3.03 o -5 7 1 15.54 19.08 5.02 o -4 7 1 514.94 512.95 27.56 o -3 7 1 151.29 155.97 14.21 o -2 7 1 2475.22 2653.23 74.31 o -1 7 1 196.22 196.50 14.98 o 0 7 1 1190.69 1257.89 25.52 o 1 7 1 95.64 113.25 9.29 o 2 7 1 285.38 323.70 17.31 o 3 7 1 317.58 300.10 27.43 o 4 7 1 72.25 82.95 9.26 o 5 7 1 68.52 72.62 6.47 o 6 7 1 19.18 13.99 3.40 o -6 8 1 8.03 5.93 1.74 o -5 8 1 179.13 184.89 13.59 o -4 8 1 79.04 71.92 9.69 o -3 8 1 89.29 89.62 11.40 o -2 8 1 377.74 388.15 11.19 o -1 8 1 66.99 62.93 4.16 o 0 8 1 284.18 302.35 16.36 o 1 8 1 287.41 300.26 11.44 o 2 8 1 247.22 231.25 9.28 o 3 8 1 0.67 -0.31 1.78 o 4 8 1 3.02 1.59 1.46 o 5 8 1 5.39 6.23 2.12 o 6 8 1 36.70 36.63 4.34 o -5 9 1 122.05 124.42 5.20 o -4 9 1 5.18 7.92 3.62 o -3 9 1 179.88 182.45 15.12 o -2 9 1 326.43 341.87 10.75 o -1 9 1 11.01 11.09 2.00 o 0 9 1 1290.36 1398.85 23.08 o 1 9 1 222.54 227.99 9.02 o 2 9 1 675.57 690.25 13.75 o 3 9 1 250.95 257.45 12.88 o 4 9 1 16.24 14.72 4.53 o 5 9 1 89.01 84.87 8.12 o -4 10 1 130.71 133.83 7.60 o -3 10 1 86.93 81.96 6.32 o -2 10 1 36.56 41.17 4.19 o -1 10 1 1061.99 1088.62 27.46 o 0 10 1 197.31 198.59 11.89 o 1 10 1 670.90 689.13 21.86 o 2 10 1 1150.90 1247.26 27.33 o 3 10 1 56.41 60.18 5.74 o 4 10 1 741.65 764.61 25.55 o -3 11 1 673.22 724.24 23.47 o -2 11 1 614.75 606.48 16.39 o -1 11 1 213.49 232.03 10.76 o 0 11 1 874.11 916.25 24.36 o 1 11 1 366.66 382.86 14.25 o 2 11 1 383.42 406.19 20.10 o 3 11 1 1043.59 1008.18 26.97 o -1 12 1 1387.67 1448.60 22.28 o 0 12 1 42.17 47.76 4.25 o 1 12 1 1231.67 1334.74 21.76 o 2 12 1 261.20 243.70 11.88 o -7 0 2 690.02 729.90 24.52 o -6 0 2 271.13 271.37 16.90 o -5 0 2 976.50 854.42 39.14 o -4 0 2 22.23 11.95 4.38 o -3 0 2 860.03 779.29 29.57 o -2 0 2 789.94 746.60 19.98 o -1 0 2 7.38 12.69 3.70 o 0 0 2 32172.87 30288.73 212.06 o 1 0 2 922.88 998.85 31.55 o 2 0 2 40935.22 43631.98 236.69 o 3 0 2 2137.90 1919.13 50.27 o 4 0 2 970.41 1175.00 46.62 o 5 0 2 1712.10 1718.70 63.08 o 6 0 2 488.76 489.76 24.56 o 7 0 2 15.25 19.49 5.04 o -7 1 2 420.79 465.26 13.44 o -6 1 2 231.87 240.75 11.07 o -5 1 2 13.70 6.71 3.29 o -4 1 2 2124.30 2086.42 39.94 o -3 1 2 554.34 483.50 16.11 o -2 1 2 8978.34 9430.80 54.83 o -1 1 2 272.78 233.28 8.85 o 0 1 2 1998.54 2278.94 49.29 o 1 1 2 2979.54 2853.08 63.97 o 2 1 2 3864.12 3759.76 27.83 o 3 1 2 487.91 469.14 17.27 o 4 1 2 6465.90 6474.14 78.88 o 5 1 2 164.27 154.86 19.79 o 6 1 2 1088.18 1156.96 26.49 o 7 1 2 215.07 273.92 11.45 o -7 2 2 0.57 -0.50 1.61 o -6 2 2 1249.54 1331.30 26.64 o -5 2 2 454.83 419.71 31.04 o -4 2 2 2222.20 2425.57 69.64 o -3 2 2 489.47 425.21 24.98 o -2 2 2 8.06 2.05 1.77 o -1 2 2 83.51 84.43 5.29 o 0 2 2 3920.40 4152.14 165.46 o 1 2 2 450.72 410.67 9.72 o 2 2 2 1125.27 1080.65 17.89 o 3 2 2 350.64 282.77 11.02 o 4 2 2 40.55 37.74 9.07 o 5 2 2 84.54 76.83 7.74 o 6 2 2 1041.04 1089.72 32.48 o 7 2 2 65.45 61.32 7.88 o -7 3 2 23.19 28.52 3.62 o -6 3 2 112.10 108.47 7.60 o -5 3 2 163.97 157.51 8.96 o -4 3 2 658.85 641.89 36.93 o -3 3 2 18.57 11.05 4.13 o -2 3 2 1888.61 1846.48 31.47 o -1 3 2 1487.43 1358.97 33.72 o 0 3 2 2495.54 2902.13 46.04 o 1 3 2 794.73 928.34 15.15 o 2 3 2 373.62 364.91 10.36 o 3 3 2 24.35 31.02 5.47 o 4 3 2 712.06 718.70 41.25 o 5 3 2 176.94 184.13 9.25 o 6 3 2 171.12 173.31 10.04 o 7 3 2 28.35 17.96 4.04 o -7 4 2 32.77 31.15 3.52 o -6 4 2 3.62 4.01 1.75 o -5 4 2 78.51 78.38 5.99 o -4 4 2 26.32 24.71 8.18 o -3 4 2 345.97 400.85 26.22 o -2 4 2 199.21 222.95 7.83 o -1 4 2 1802.67 1997.95 54.33 o 0 4 2 435.77 505.98 15.11 o 1 4 2 2659.84 2967.88 27.83 o 2 4 2 33.83 32.86 4.05 o 3 4 2 510.01 593.19 23.79 o 4 4 2 75.56 74.95 13.92 o 5 4 2 81.57 85.23 6.45 o 6 4 2 14.62 11.64 2.88 o 7 4 2 54.00 56.39 11.61 o -7 5 2 62.02 59.29 5.75 o -6 5 2 6.76 11.70 2.59 o -5 5 2 5.71 4.90 1.57 o -4 5 2 157.40 132.54 17.14 o -3 5 2 426.33 392.14 26.35 o -2 5 2 16.65 37.23 3.59 o -1 5 2 1511.39 1484.71 53.23 o 0 5 2 625.93 695.55 17.11 o 1 5 2 123.52 109.97 7.46 o 2 5 2 559.12 541.29 14.46 o 3 5 2 45.48 43.16 6.95 o 4 5 2 27.88 20.58 6.83 o 5 5 2 57.49 57.63 5.69 o 6 5 2 2.91 3.91 3.01 o 7 5 2 37.43 40.40 3.45 o -7 6 2 285.78 343.89 13.08 o -6 6 2 744.71 772.43 21.70 o -5 6 2 1927.77 2037.52 29.09 o -4 6 2 136.26 127.45 7.46 o -3 6 2 1398.67 1360.08 48.66 o -2 6 2 1374.51 1380.57 28.16 o -1 6 2 85.71 100.30 9.78 o 0 6 2 1372.67 1254.92 30.12 o 1 6 2 234.93 222.18 11.99 o 2 6 2 4.79 2.03 1.25 o 3 6 2 522.82 481.16 23.15 o 4 6 2 23.13 26.94 4.61 o 5 6 2 27.18 27.92 5.28 o 6 6 2 7.52 1.29 2.61 o -6 7 2 1188.19 1258.24 30.53 o -5 7 2 0.18 -0.14 1.30 o -4 7 2 3237.26 3320.77 94.46 o -3 7 2 1135.31 1162.40 47.29 o -2 7 2 1729.21 1726.90 44.58 o -1 7 2 3460.14 3704.23 68.35 o 0 7 2 262.00 275.85 14.41 o 1 7 2 652.91 663.42 23.00 o 2 7 2 253.09 239.39 13.31 o 3 7 2 91.47 72.69 5.66 o 4 7 2 151.20 151.44 12.65 o 5 7 2 6.23 3.45 1.66 o 6 7 2 4.17 5.12 2.96 o -6 8 2 5.01 4.26 1.62 o -5 8 2 580.09 605.55 16.11 o -4 8 2 593.65 622.85 28.40 o -3 8 2 621.19 626.48 29.25 o -2 8 2 2136.25 2136.09 23.94 o -1 8 2 44.28 47.43 3.22 o 0 8 2 1896.45 1930.51 42.10 o 1 8 2 134.98 144.18 8.98 o 2 8 2 265.22 279.95 10.34 o 3 8 2 478.56 502.40 25.80 o 4 8 2 146.50 146.01 9.63 o 5 8 2 623.09 652.97 17.37 o 6 8 2 402.87 449.74 15.03 o -5 9 2 0.28 -0.42 1.16 o -4 9 2 146.32 146.28 12.55 o -3 9 2 176.07 177.64 14.84 o -2 9 2 27.10 33.32 3.30 o -1 9 2 86.40 86.06 4.79 o 0 9 2 755.03 728.63 15.58 o 1 9 2 240.69 234.53 9.28 o 2 9 2 1648.50 1670.92 21.13 o 3 9 2 12.59 9.34 2.89 o 4 9 2 1484.45 1563.73 42.67 o 5 9 2 98.82 101.08 8.89 o -4 10 2 45.08 47.06 6.22 o -3 10 2 121.37 114.19 10.96 o -2 10 2 270.50 255.46 12.38 o -1 10 2 8.16 10.75 4.12 o 0 10 2 650.33 677.83 22.03 o 1 10 2 23.52 24.77 3.97 o 2 10 2 292.74 297.33 12.96 o 3 10 2 9.66 12.91 2.79 o 4 10 2 91.39 84.38 8.28 o -3 11 2 3.13 6.21 2.69 o -2 11 2 192.12 202.44 9.36 o -1 11 2 29.89 31.95 4.02 o 0 11 2 10.33 18.45 5.31 o 1 11 2 71.84 76.48 6.47 o 2 11 2 42.63 40.92 6.88 o 3 11 2 68.96 61.72 6.40 o -1 12 2 36.59 34.26 3.28 o 0 12 2 4.58 3.25 1.62 o 1 12 2 0.58 1.09 3.48 o 2 12 2 3.21 4.32 2.34 o -7 1 3 46.51 43.01 6.34 o -6 1 3 3.10 2.55 1.69 o -5 1 3 78.14 62.06 11.48 o -4 1 3 33.00 35.75 5.24 o -3 1 3 837.19 824.65 23.08 o -2 1 3 604.30 518.35 17.22 o -1 1 3 586.93 563.10 16.10 o 0 1 3 3353.37 3621.53 72.86 o 1 1 3 93.78 89.51 4.57 o 2 1 3 84.70 84.63 5.53 o 3 1 3 1794.70 1791.89 36.03 o 4 1 3 33.43 29.34 5.21 o 5 1 3 206.23 176.41 21.86 o 6 1 3 0.48 -2.55 2.55 o 7 1 3 1.02 1.39 1.56 o -7 2 3 13.52 12.77 2.37 o -6 2 3 24.85 34.64 4.61 o -5 2 3 24.61 26.26 7.99 o -4 2 3 1506.27 1474.07 53.11 o -3 2 3 38.90 26.84 6.41 o -2 2 3 791.21 750.96 18.48 o -1 2 3 8387.59 7274.21 301.30 o 0 2 3 458.18 522.99 38.91 o 1 2 3 4358.12 4485.98 44.42 o 2 2 3 28.50 13.46 2.66 o 3 2 3 251.29 270.14 11.30 o 4 2 3 412.45 349.25 28.49 o 5 2 3 933.15 887.70 27.23 o 6 2 3 0.42 0.97 1.69 o 7 2 3 1035.97 1183.32 34.06 o -7 3 3 6.01 1.69 3.70 o -6 3 3 145.70 156.05 9.17 o -5 3 3 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