#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:17:47 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181028 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/08/2210861.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_2210861_Fobs loop_ _publ_author_name 'Miao, Jian-Ying' _publ_section_title ; Azido{2-bromo-4-chloro-6-[2-(diethylamino)ethyliminomethyl]phenolato-\k^3^N,N',O}copper(II) ; _journal_coeditor_code AT2132 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m3112 _journal_page_last m3114 _journal_volume 62 _journal_year 2006 _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 92.465 _cell_angle_gamma 90.000 _cell_length_a 17.5409 _cell_length_b 9.7214 _cell_length_c 9.8432 _exptl_crystal_F_000 876.00 _reflns_d_resolution_high 0.7829 _cod_data_source_file at2132Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' B in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 397.06 _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 4539.76 4485.53 202.69 o 2 0 0 27870.80 22311.58 688.17 o 3 0 0 2234.82 2541.12 61.15 o 4 0 0 4227.90 4020.88 65.98 o 5 0 0 3440.82 3126.36 56.04 o 6 0 0 22657.89 21867.12 521.34 o 7 0 0 15609.55 14841.06 222.31 o 8 0 0 437.86 496.76 24.42 o 9 0 0 851.92 851.86 38.21 o 10 0 0 2738.69 2957.43 64.82 o 11 0 0 578.91 646.09 35.07 o 12 0 0 5.35 -4.81 19.93 o 13 0 0 4497.03 4634.63 195.29 o 14 0 0 7203.37 7106.94 128.39 o 15 0 0 31.35 43.60 25.70 o 16 0 0 1502.88 1600.34 71.01 o 17 0 0 217.38 274.55 66.36 o 18 0 0 188.10 201.53 66.80 o 19 0 0 169.64 197.61 46.02 o 20 0 0 210.09 330.58 78.03 o 1 1 0 18696.25 17438.71 228.93 o 2 1 0 2334.84 2458.73 31.82 o 3 1 0 2992.92 3156.17 41.67 o 4 1 0 6395.70 6514.93 70.24 o 5 1 0 9095.10 8819.88 94.66 o 6 1 0 3829.54 3733.19 83.90 o 7 1 0 138.56 121.97 10.56 o 8 1 0 786.29 827.51 26.66 o 9 1 0 7970.96 7656.77 89.73 o 10 1 0 2953.06 2872.32 75.67 o 11 1 0 1954.95 1848.67 39.02 o 12 1 0 295.59 291.31 22.22 o 13 1 0 2476.98 2458.44 51.35 o 14 1 0 23.21 20.80 16.70 o 15 1 0 21.82 42.08 21.12 o 16 1 0 1909.15 1973.97 53.12 o 17 1 0 774.82 811.98 44.79 o 18 1 0 748.03 831.80 41.88 o 19 1 0 36.93 48.93 38.29 o 20 1 0 435.03 448.29 49.06 o 21 1 0 48.83 46.35 73.81 o 0 2 0 179.38 211.74 16.37 o 1 2 0 4676.28 5022.32 52.83 o 2 2 0 690.95 802.74 17.32 o 3 2 0 2685.53 2861.88 33.17 o 4 2 0 15676.71 15797.31 160.88 o 5 2 0 534.08 458.17 11.75 o 6 2 0 158.37 146.44 8.98 o 7 2 0 8438.78 8665.33 122.53 o 8 2 0 137.07 152.94 12.00 o 9 2 0 1445.39 1442.98 34.71 o 10 2 0 6604.76 6705.46 82.03 o 11 2 0 1731.24 1686.53 34.25 o 12 2 0 894.43 939.61 35.68 o 13 2 0 200.10 192.47 22.08 o 14 2 0 1079.41 1137.70 65.00 o 15 2 0 148.95 182.20 27.39 o 16 2 0 330.62 394.73 33.14 o 17 2 0 659.92 737.28 40.12 o 18 2 0 306.78 370.03 64.29 o 19 2 0 10.92 2.71 32.36 o 20 2 0 39.22 75.92 43.43 o 21 2 0 115.93 113.16 78.70 o 22 2 0 38.95 -0.78 71.03 o 1 3 0 15728.25 14916.13 150.94 o 2 3 0 1464.27 1461.91 28.56 o 3 3 0 1026.07 1104.93 29.99 o 4 3 0 262.01 253.73 15.07 o 5 3 0 6710.74 6777.70 74.54 o 6 3 0 10205.13 9801.43 105.25 o 7 3 0 55.21 75.22 9.27 o 8 3 0 13362.64 13394.73 143.90 o 9 3 0 338.50 304.02 15.15 o 10 3 0 1358.10 1377.78 31.74 o 11 3 0 260.82 313.79 24.52 o 12 3 0 1809.74 1756.40 55.95 o 13 3 0 1264.66 1232.28 119.18 o 14 3 0 94.61 88.66 24.52 o 15 3 0 1433.55 1477.75 48.67 o 16 3 0 5.51 7.85 26.70 o 17 3 0 654.26 604.24 39.32 o 18 3 0 346.62 334.84 37.31 o 19 3 0 312.06 451.30 52.61 o 20 3 0 64.94 69.06 40.80 o 21 3 0 170.30 107.17 49.87 o 0 4 0 6378.33 6874.49 105.63 o 1 4 0 694.40 705.19 16.53 o 2 4 0 335.77 418.76 14.78 o 3 4 0 14872.00 14711.99 151.86 o 4 4 0 6180.22 6020.20 69.40 o 5 4 0 421.24 433.76 12.60 o 6 4 0 1270.03 1284.49 22.11 o 7 4 0 682.52 712.80 17.30 o 8 4 0 406.87 350.54 14.29 o 9 4 0 315.64 317.50 22.68 o 10 4 0 4363.91 4126.93 88.85 o 11 4 0 886.79 743.49 32.88 o 12 4 0 240.68 248.92 27.53 o 13 4 0 1021.11 1022.36 65.75 o 14 4 0 74.22 72.45 25.18 o 15 4 0 7.13 23.49 27.04 o 16 4 0 167.03 206.56 33.26 o 17 4 0 566.56 638.26 42.35 o 18 4 0 36.41 42.00 33.54 o 19 4 0 123.89 132.95 37.48 o 20 4 0 52.45 56.46 42.29 o 21 4 0 3.95 -37.66 46.87 o 1 5 0 430.22 493.50 18.69 o 2 5 0 452.89 524.11 14.85 o 3 5 0 193.39 206.83 10.83 o 4 5 0 79.09 83.66 9.39 o 5 5 0 571.79 629.00 17.57 o 6 5 0 35.80 37.32 9.42 o 7 5 0 23.13 23.84 15.69 o 8 5 0 146.17 133.61 19.08 o 9 5 0 66.21 54.65 18.45 o 10 5 0 19.56 31.35 19.97 o 11 5 0 218.80 229.47 24.89 o 12 5 0 25.86 29.73 22.66 o 13 5 0 71.91 76.83 25.17 o 14 5 0 8.20 15.95 27.86 o 15 5 0 4.96 25.36 29.09 o 16 5 0 0.11 -3.24 30.24 o 17 5 0 55.83 40.79 34.30 o 18 5 0 1.38 -11.40 35.24 o 19 5 0 2.15 6.37 36.04 o 20 5 0 36.69 51.15 43.24 o 0 6 0 1051.22 1003.40 32.43 o 1 6 0 271.45 285.97 17.84 o 2 6 0 2.49 16.10 10.24 o 3 6 0 1736.61 1693.54 65.61 o 4 6 0 2816.57 2733.06 45.23 o 5 6 0 12.85 25.72 13.22 o 6 6 0 245.56 248.90 20.62 o 7 6 0 602.36 595.89 27.21 o 8 6 0 286.23 253.15 22.99 o 9 6 0 93.66 107.53 21.91 o 10 6 0 1576.79 1493.93 59.86 o 11 6 0 300.15 306.38 28.93 o 12 6 0 82.90 85.57 26.23 o 13 6 0 43.60 34.09 27.35 o 14 6 0 12.98 26.29 27.91 o 15 6 0 106.16 108.76 33.01 o 16 6 0 68.20 93.28 34.99 o 17 6 0 366.11 381.63 48.55 o 18 6 0 143.94 115.81 38.13 o 19 6 0 3.53 5.06 36.50 o 1 7 0 17104.88 17173.78 182.36 o 2 7 0 1611.19 1751.13 58.12 o 3 7 0 27.61 49.26 15.19 o 4 7 0 14.19 20.62 16.37 o 5 7 0 3595.15 3471.21 116.46 o 6 7 0 1783.92 1756.10 45.43 o 7 7 0 262.00 316.04 34.03 o 8 7 0 2026.38 2132.48 59.11 o 9 7 0 804.48 734.06 34.62 o 10 7 0 141.82 181.21 26.80 o 11 7 0 451.99 475.58 34.30 o 12 7 0 796.09 699.62 41.87 o 13 7 0 454.04 489.78 38.75 o 14 7 0 298.62 348.55 39.38 o 15 7 0 914.94 825.82 47.79 o 16 7 0 8.81 -11.24 32.55 o 17 7 0 195.36 156.90 37.79 o 18 7 0 8.23 -2.24 37.08 o 0 8 0 4856.30 5073.36 122.62 o 1 8 0 80.42 149.87 37.66 o 2 8 0 859.89 939.25 41.96 o 3 8 0 3381.52 3296.47 124.31 o 4 8 0 1216.50 1230.69 39.53 o 5 8 0 678.97 763.63 53.76 o 6 8 0 160.75 167.65 24.18 o 7 8 0 5.45 -5.99 21.47 o 8 8 0 156.65 168.87 26.97 o 9 8 0 20.44 24.27 23.95 o 10 8 0 963.27 953.91 46.65 o 11 8 0 562.86 549.35 44.63 o 12 8 0 166.13 220.33 34.38 o 13 8 0 39.94 37.18 33.81 o 14 8 0 124.83 101.39 36.88 o 15 8 0 19.42 35.45 34.58 o 16 8 0 6.65 -9.51 33.75 o 17 8 0 451.13 409.04 53.25 o 1 9 0 389.44 415.05 35.80 o 2 9 0 12.59 20.13 27.72 o 3 9 0 279.19 289.77 27.31 o 4 9 0 333.88 351.57 29.87 o 5 9 0 455.97 545.85 44.51 o 6 9 0 884.20 920.06 39.65 o 7 9 0 27.37 -4.59 23.83 o 8 9 0 608.08 632.89 70.67 o 9 9 0 1026.43 995.16 59.87 o 10 9 0 643.55 639.75 40.12 o 11 9 0 284.32 357.89 44.13 o 12 9 0 21.04 12.22 33.45 o 13 9 0 335.57 320.57 40.14 o 14 9 0 55.19 43.39 34.99 o 15 9 0 38.56 46.48 35.67 o 0 10 0 3372.14 3588.88 144.50 o 1 10 0 485.39 479.89 95.15 o 2 10 0 384.10 428.80 58.23 o 3 10 0 29.70 17.77 32.12 o 4 10 0 11.79 -1.69 32.92 o 5 10 0 626.94 642.18 48.01 o 6 10 0 330.84 346.19 34.38 o 7 10 0 3888.57 4056.07 97.48 o 8 10 0 0.68 -5.16 30.01 o 9 10 0 1239.45 1260.12 66.84 o 10 10 0 4.14 44.74 31.86 o 11 10 0 18.81 10.47 32.03 o 12 10 0 69.16 69.40 34.65 o 13 10 0 220.38 207.40 39.01 o 1 11 0 2.41 10.35 41.97 o 2 11 0 1704.10 1828.79 79.37 o 3 11 0 549.32 535.62 56.23 o 4 11 0 1658.28 1732.75 73.79 o 5 11 0 576.71 618.72 72.76 o 6 11 0 183.93 165.21 41.38 o 7 11 0 9.92 30.61 38.80 o 8 11 0 4.88 5.94 40.06 o 9 11 0 550.06 534.75 43.38 o 10 11 0 160.82 129.68 35.86 o 0 12 0 240.44 318.35 73.36 o 1 12 0 8.81 -1.86 41.27 o 2 12 0 85.15 116.35 70.86 o 3 12 0 77.55 140.07 64.19 o 4 12 0 29.35 52.13 47.94 o 5 12 0 106.49 119.33 46.68 o -21 1 1 5.10 20.79 72.14 o -20 1 1 61.14 17.01 72.81 o -19 1 1 28.41 1.87 40.98 o -18 1 1 376.58 418.19 34.88 o -17 1 1 364.87 408.60 29.45 o -16 1 1 24.03 20.81 19.15 o -15 1 1 47.33 45.22 18.67 o -14 1 1 902.57 960.13 38.77 o -13 1 1 2756.77 2799.57 64.54 o -12 1 1 640.42 646.31 47.25 o -11 1 1 1909.89 1926.42 36.20 o -10 1 1 80.34 87.35 13.27 o -9 1 1 1158.16 1323.67 27.46 o -8 1 1 1509.15 1451.22 31.15 o -7 1 1 4261.60 4256.62 68.59 o -6 1 1 1303.39 1227.95 22.02 o -5 1 1 5514.41 5625.66 62.83 o -4 1 1 20555.50 19814.67 347.87 o -3 1 1 7076.85 7245.73 75.70 o -2 1 1 6790.91 6580.01 74.13 o -1 1 1 610.44 693.38 19.11 o 0 1 1 4320.14 4598.10 56.10 o 1 1 1 9755.12 9510.76 104.78 o 2 1 1 3413.98 3483.38 50.13 o 3 1 1 6534.60 6831.51 111.26 o 4 1 1 11494.45 11584.41 130.58 o 5 1 1 6069.76 6330.57 79.35 o 6 1 1 1936.43 1889.64 30.73 o 7 1 1 403.35 440.33 23.02 o 8 1 1 176.21 151.80 13.11 o 9 1 1 1075.89 1007.22 40.51 o 10 1 1 8513.88 8036.61 178.31 o 11 1 1 649.91 652.67 24.75 o 12 1 1 562.20 592.51 24.93 o 13 1 1 8.97 1.09 15.39 o 14 1 1 729.72 733.90 31.03 o 15 1 1 2.40 -0.01 20.73 o 16 1 1 862.60 918.83 40.83 o 17 1 1 351.01 378.19 33.29 o 18 1 1 130.51 134.32 37.32 o 19 1 1 43.61 98.25 40.00 o 20 1 1 1.41 -23.74 40.14 o 21 1 1 7.87 30.89 53.02 o 22 1 1 37.46 46.13 82.14 o -22 2 1 307.10 369.26 90.26 o -21 2 1 0.00 -32.24 67.58 o -20 2 1 203.86 289.17 51.65 o -19 2 1 122.67 86.74 46.10 o -18 2 1 292.56 269.79 39.49 o -17 2 1 506.33 484.45 35.13 o -16 2 1 77.26 83.99 27.33 o -15 2 1 837.02 919.80 35.05 o -14 2 1 188.97 165.79 22.84 o -13 2 1 2228.18 2303.44 45.42 o -12 2 1 117.17 127.93 16.71 o -11 2 1 1404.51 1387.77 31.08 o -10 2 1 788.78 823.76 23.47 o -9 2 1 5962.02 5843.30 71.38 o -8 2 1 7389.16 7365.25 84.74 o -7 2 1 5292.53 5144.87 74.91 o -6 2 1 8924.37 9009.48 101.62 o -5 2 1 3382.50 3608.10 43.71 o -4 2 1 9574.84 9961.82 104.57 o -3 2 1 1307.31 1282.43 30.27 o -2 2 1 1530.41 1383.57 19.70 o -1 2 1 5129.34 4898.75 90.87 o 0 2 1 14970.47 14434.01 257.80 o 1 2 1 13736.28 14110.57 155.52 o 2 2 1 8660.61 9099.12 105.50 o 3 2 1 1861.78 1945.04 31.19 o 4 2 1 1020.56 959.67 40.26 o 5 2 1 16765.54 16316.74 166.64 o 6 2 1 1721.09 1618.66 31.66 o 7 2 1 15993.89 15665.22 230.22 o 8 2 1 3930.49 3745.41 86.48 o 9 2 1 3.25 -9.64 10.68 o 10 2 1 74.48 81.39 13.55 o 11 2 1 140.41 145.98 15.67 o 12 2 1 4635.80 4095.70 208.14 o 13 2 1 260.40 273.62 23.84 o 14 2 1 3881.12 3800.63 75.46 o 15 2 1 657.15 759.72 38.04 o 16 2 1 48.27 51.11 27.33 o 17 2 1 1.02 -35.62 27.56 o 18 2 1 243.46 203.34 34.53 o 19 2 1 722.42 738.48 54.74 o 20 2 1 8.44 -16.14 43.01 o 21 2 1 316.22 259.79 49.98 o -21 3 1 44.62 28.30 47.87 o -20 3 1 58.10 207.20 53.25 o -19 3 1 21.07 23.23 46.33 o -18 3 1 114.04 128.76 37.18 o -17 3 1 7.90 -0.12 28.75 o -16 3 1 198.98 216.03 31.03 o -15 3 1 57.45 93.25 26.58 o -14 3 1 15.58 0.50 22.51 o -13 3 1 2188.90 2240.18 84.77 o -12 3 1 253.75 265.96 19.04 o -11 3 1 3886.31 3708.77 61.90 o -10 3 1 36.21 23.88 12.57 o -9 3 1 1169.67 1120.98 25.14 o -8 3 1 3179.22 3468.19 62.34 o -7 3 1 1119.94 1224.34 34.42 o -6 3 1 8154.74 8013.84 96.91 o -5 3 1 2.32 -0.91 6.77 o -4 3 1 8032.44 7845.02 85.35 o -3 3 1 838.93 965.40 17.14 o -2 3 1 43.16 25.35 5.74 o -1 3 1 137.10 158.05 8.24 o 0 3 1 12.33 14.43 5.22 o 1 3 1 1209.11 1013.90 16.21 o 2 3 1 8897.37 8920.52 93.51 o 3 3 1 18831.23 17870.29 311.27 o 4 3 1 455.26 449.47 17.99 o 5 3 1 9473.84 9803.41 129.71 o 6 3 1 4676.43 4647.57 60.65 o 7 3 1 5.27 11.76 6.72 o 8 3 1 2435.08 2249.40 33.05 o 9 3 1 4455.70 4528.09 66.28 o 10 3 1 6084.39 5905.74 98.29 o 11 3 1 20.88 -4.15 19.07 o 12 3 1 114.63 101.89 22.05 o 13 3 1 443.71 439.12 31.19 o 14 3 1 309.61 309.74 30.46 o 15 3 1 145.32 113.56 28.44 o 16 3 1 302.14 367.81 43.32 o 17 3 1 384.74 425.41 38.43 o 18 3 1 211.45 218.48 35.96 o 19 3 1 46.72 37.24 35.72 o 20 3 1 289.21 326.81 41.49 o 21 3 1 19.64 -5.77 46.24 o -21 4 1 86.91 88.17 47.88 o -20 4 1 70.10 110.62 50.40 o -19 4 1 13.59 24.98 47.32 o -18 4 1 87.64 60.64 38.29 o -17 4 1 804.37 747.11 43.54 o -16 4 1 17.68 23.82 28.46 o -15 4 1 19.71 2.45 27.04 o -14 4 1 1301.10 1336.13 50.76 o -13 4 1 85.61 82.36 24.06 o -12 4 1 1744.47 1698.56 135.65 o -11 4 1 217.76 230.93 24.31 o -10 4 1 4593.01 4264.14 62.02 o -9 4 1 415.26 408.86 18.59 o -8 4 1 2.15 -11.69 10.14 o -7 4 1 8495.60 8892.80 104.98 o -6 4 1 3089.49 3472.04 45.47 o -5 4 1 3242.50 3009.78 40.20 o -4 4 1 309.08 336.09 11.97 o -3 4 1 7679.44 7265.51 87.85 o -2 4 1 1466.37 1660.70 27.74 o -1 4 1 155.34 184.85 12.58 o 0 4 1 1397.06 1248.62 20.70 o 1 4 1 15.02 4.71 6.22 o 2 4 1 4695.24 4127.10 48.35 o 3 4 1 9172.66 9920.18 104.92 o 4 4 1 29961.95 28510.93 407.07 o 5 4 1 795.80 905.86 40.89 o 6 4 1 1307.79 1483.91 33.80 o 7 4 1 4488.60 4284.42 164.72 o 8 4 1 519.62 532.97 25.11 o 9 4 1 3897.85 3606.72 67.25 o 10 4 1 1588.07 1528.40 70.91 o 11 4 1 2409.02 2278.43 59.85 o 12 4 1 42.56 38.69 22.04 o 13 4 1 435.96 468.43 56.52 o 14 4 1 84.02 105.30 28.13 o 15 4 1 151.11 128.55 30.28 o 16 4 1 74.07 29.90 29.68 o 17 4 1 541.46 530.50 40.86 o 18 4 1 272.23 323.00 58.76 o 19 4 1 240.35 280.54 40.39 o 20 4 1 2.00 -20.68 37.97 o 21 4 1 166.15 243.46 43.05 o -20 5 1 0.01 -24.87 44.34 o -19 5 1 4.35 15.58 48.14 o -18 5 1 12.26 15.82 48.53 o -17 5 1 732.34 722.87 50.35 o -16 5 1 1312.04 1345.49 68.60 o -15 5 1 382.59 437.88 37.32 o -14 5 1 1430.25 1464.62 58.54 o -13 5 1 52.81 48.17 24.84 o -12 5 1 571.18 575.40 33.35 o -11 5 1 66.87 56.00 20.97 o -10 5 1 2995.55 2760.27 65.28 o -9 5 1 2910.59 3026.22 60.67 o -8 5 1 9225.84 8829.37 165.79 o -7 5 1 10696.15 10545.75 117.02 o -6 5 1 480.98 477.09 25.77 o -5 5 1 863.40 930.25 39.31 o -4 5 1 81.57 112.79 10.63 o -3 5 1 7145.38 7023.21 79.86 o -2 5 1 346.85 363.51 13.21 o -1 5 1 14942.48 14343.60 150.31 o 0 5 1 11721.12 11442.40 122.02 o 1 5 1 188.43 131.99 9.83 o 2 5 1 21.28 14.48 8.02 o 3 5 1 14.86 21.39 8.13 o 4 5 1 9483.37 9602.53 104.24 o 5 5 1 24.08 24.07 11.74 o 6 5 1 15028.56 14265.87 188.72 o 7 5 1 5756.50 5702.64 88.96 o 8 5 1 1424.82 1302.50 69.43 o 9 5 1 110.35 107.91 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