#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:31:11 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181060 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/40/2214081.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_2214081_Fobs loop_ _publ_author_name 'Diao, Yun-Peng' 'Shu, Xiao-Hong' 'Zhang, Bao-Jing' 'Zhen, Yu-Hong' 'Kang, Ting-Guo' _publ_section_title ; catena-Poly[[{2,4-dichloro-6-[2-(ethylamino)ethyliminomethyl]phenolato}copper(II)]-\m-azido] ; _journal_coeditor_code BT2379 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1816 _journal_volume 63 _journal_year 2007 _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 96.448 _cell_angle_gamma 90.000 _cell_length_a 9.0767 _cell_length_b 22.8973 _cell_length_c 7.2953 _exptl_crystal_F_000 740.00 _reflns_d_resolution_high 0.7828 _cod_data_source_file bt2379Isup2.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 262.54 _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 9810.48 9888.83 270.03 o 2 0 0 409.74 384.16 17.53 o 3 0 0 160.92 168.93 9.09 o 4 0 0 8991.86 8802.13 204.73 o 5 0 0 9338.98 9037.87 212.43 o 6 0 0 1986.27 1963.84 71.65 o 7 0 0 397.56 400.22 31.73 o 8 0 0 610.50 664.98 41.45 o 9 0 0 269.85 338.69 34.42 o 10 0 0 378.28 403.40 40.04 o 11 0 0 200.58 169.97 32.73 o 1 1 0 18932.65 17013.08 294.28 o 2 1 0 3276.39 3641.16 60.53 o 3 1 0 15809.21 15609.30 250.45 o 4 1 0 3573.83 3853.42 66.66 o 5 1 0 10.09 15.52 4.09 o 6 1 0 639.57 581.02 23.10 o 7 1 0 3968.98 3939.96 95.89 o 8 1 0 1502.61 1490.73 45.78 o 9 1 0 871.76 814.95 61.02 o 10 1 0 4.51 15.02 11.02 o 11 1 0 1.15 3.30 11.66 o 0 2 0 19809.27 15940.24 358.31 o 1 2 0 10401.48 10712.58 171.15 o 2 2 0 742.18 763.77 15.41 o 3 2 0 1677.24 1475.86 27.71 o 4 2 0 1336.88 1316.68 26.44 o 5 2 0 1687.04 1614.94 32.58 o 6 2 0 1732.10 1783.70 41.61 o 7 2 0 294.60 286.13 19.39 o 8 2 0 44.67 70.39 11.70 o 9 2 0 172.44 147.31 16.93 o 10 2 0 371.28 380.11 27.37 o 11 2 0 99.51 90.40 16.22 o 1 3 0 311.54 350.07 8.92 o 2 3 0 32.36 45.97 3.29 o 3 3 0 8507.84 8646.70 141.37 o 4 3 0 1399.08 1396.15 27.91 o 5 3 0 458.06 451.60 20.45 o 6 3 0 405.52 421.93 18.01 o 7 3 0 52.45 45.95 9.41 o 8 3 0 1388.30 1378.31 43.64 o 9 3 0 724.38 743.94 35.57 o 10 3 0 1.37 9.90 10.40 o 11 3 0 21.74 25.81 12.41 o 0 4 0 8417.35 8336.63 190.65 o 1 4 0 4353.26 4633.36 76.49 o 2 4 0 1659.73 1744.76 31.75 o 3 4 0 1899.51 1990.82 36.82 o 4 4 0 9085.14 8932.56 147.67 o 5 4 0 4034.23 3906.86 77.59 o 6 4 0 944.29 938.84 41.06 o 7 4 0 97.31 135.97 13.96 o 8 4 0 2.99 13.15 8.46 o 9 4 0 677.30 619.64 32.54 o 10 4 0 424.10 373.62 27.32 o 11 4 0 173.19 181.49 21.11 o 1 5 0 7.90 12.09 2.52 o 2 5 0 12385.06 12128.75 215.13 o 3 5 0 12919.59 12586.67 204.36 o 4 5 0 1565.29 1512.81 30.65 o 5 5 0 893.92 805.83 23.54 o 6 5 0 555.40 573.34 20.34 o 7 5 0 1427.33 1435.12 42.81 o 8 5 0 1759.23 1782.06 52.30 o 9 5 0 1183.13 1114.27 43.46 o 10 5 0 51.91 57.42 13.71 o 11 5 0 48.43 69.87 16.79 o 0 6 0 13128.75 12619.62 287.66 o 1 6 0 10759.21 10886.83 176.36 o 2 6 0 2661.87 2627.39 46.99 o 3 6 0 65.49 55.65 4.94 o 4 6 0 22.07 47.59 5.02 o 5 6 0 4464.48 4557.50 89.70 o 6 6 0 1471.25 1433.11 36.76 o 7 6 0 35.49 37.60 9.34 o 8 6 0 5.35 11.81 8.78 o 9 6 0 356.39 367.78 25.54 o 10 6 0 505.25 453.70 33.46 o 11 6 0 127.17 135.40 20.91 o 1 7 0 303.41 282.39 9.11 o 2 7 0 229.46 238.10 9.29 o 3 7 0 16.35 29.01 4.14 o 4 7 0 2664.18 2719.76 50.94 o 5 7 0 31.62 47.38 7.46 o 6 7 0 264.92 263.01 15.68 o 7 7 0 455.08 391.57 22.61 o 8 7 0 1537.77 1503.59 47.00 o 9 7 0 559.69 533.33 30.58 o 10 7 0 2.85 24.70 13.20 o 11 7 0 1.33 19.12 13.35 o 0 8 0 9778.67 9781.19 226.82 o 1 8 0 5970.01 6072.65 101.99 o 2 8 0 610.41 686.51 16.86 o 3 8 0 176.30 182.90 14.39 o 4 8 0 67.57 66.49 6.43 o 5 8 0 833.98 944.14 27.05 o 6 8 0 718.98 770.85 25.07 o 7 8 0 66.01 53.75 11.37 o 8 8 0 22.25 31.38 10.35 o 9 8 0 255.79 295.87 26.82 o 10 8 0 216.46 170.09 22.65 o 11 8 0 159.10 166.49 25.59 o 1 9 0 1243.15 1334.28 27.85 o 2 9 0 8542.54 8408.87 140.13 o 3 9 0 4657.48 4556.56 80.28 o 4 9 0 1915.48 2015.26 40.78 o 5 9 0 754.99 756.15 24.10 o 6 9 0 780.76 770.79 28.00 o 7 9 0 2219.80 2291.78 55.08 o 8 9 0 902.70 952.94 35.81 o 9 9 0 604.23 525.53 37.58 o 10 9 0 15.03 26.54 21.87 o 0 10 0 39046.98 36445.06 822.60 o 1 10 0 5897.48 5823.76 99.69 o 2 10 0 1349.83 1347.55 28.85 o 3 10 0 1.55 5.07 5.02 o 4 10 0 4854.54 5033.36 89.37 o 5 10 0 5124.16 4947.35 98.39 o 6 10 0 1593.19 1578.12 48.50 o 7 10 0 494.70 465.33 22.87 o 8 10 0 15.86 30.95 11.86 o 9 10 0 358.53 424.02 40.93 o 10 10 0 340.29 330.27 35.91 o 1 11 0 8919.50 9267.60 154.56 o 2 11 0 2269.54 2205.85 43.35 o 3 11 0 7654.39 7805.35 132.74 o 4 11 0 2141.49 2217.10 45.14 o 5 11 0 47.03 56.72 8.78 o 6 11 0 79.05 92.42 11.01 o 7 11 0 1136.31 1109.24 41.73 o 8 11 0 690.58 712.75 40.00 o 9 11 0 98.80 104.39 18.33 o 10 11 0 48.50 22.02 20.54 o 0 12 0 1401.64 1704.73 50.23 o 1 12 0 967.60 916.61 22.68 o 2 12 0 1134.14 1100.67 26.11 o 3 12 0 418.31 417.89 14.97 o 4 12 0 802.04 782.07 21.76 o 5 12 0 267.21 297.57 17.02 o 6 12 0 692.65 704.61 25.74 o 7 12 0 1.15 0.38 8.76 o 8 12 0 147.32 124.07 18.31 o 9 12 0 22.71 29.45 22.82 o 10 12 0 141.02 138.56 22.96 o 1 13 0 618.45 613.77 23.66 o 2 13 0 1514.72 1538.18 33.75 o 3 13 0 1070.77 1166.24 27.89 o 4 13 0 24.76 18.61 5.91 o 5 13 0 85.69 100.13 12.81 o 6 13 0 504.83 497.47 27.00 o 7 13 0 234.83 256.19 21.10 o 8 13 0 95.45 97.87 18.10 o 9 13 0 115.86 113.22 20.31 o 10 13 0 5.91 10.90 12.83 o 0 14 0 5370.11 5240.68 131.87 o 1 14 0 2991.77 2866.49 55.56 o 2 14 0 687.03 746.14 25.21 o 3 14 0 133.96 136.52 10.16 o 4 14 0 4034.61 3990.57 74.99 o 5 14 0 510.14 508.67 27.04 o 6 14 0 75.98 92.36 13.64 o 7 14 0 100.35 114.93 18.77 o 8 14 0 4.86 33.14 14.01 o 9 14 0 251.47 249.08 27.15 o 10 14 0 91.28 109.80 21.07 o 1 15 0 821.50 855.85 23.31 o 2 15 0 2345.15 2243.80 46.43 o 3 15 0 4604.98 4414.82 81.60 o 4 15 0 181.85 201.34 12.84 o 5 15 0 39.28 33.02 9.75 o 6 15 0 61.36 85.19 13.61 o 7 15 0 884.56 900.16 36.63 o 8 15 0 528.09 595.21 39.25 o 9 15 0 73.05 76.73 18.41 o 0 16 0 771.57 794.87 32.18 o 1 16 0 2117.15 2217.01 46.44 o 2 16 0 784.75 873.72 27.32 o 3 16 0 681.00 712.72 27.29 o 4 16 0 44.69 47.48 9.11 o 5 16 0 284.48 317.66 24.63 o 6 16 0 506.29 487.87 28.54 o 7 16 0 55.86 46.75 12.53 o 8 16 0 1.73 14.14 13.93 o 9 16 0 8.48 29.53 15.91 o 1 17 0 76.26 101.11 9.45 o 2 17 0 481.97 549.39 20.08 o 3 17 0 67.74 71.65 11.79 o 4 17 0 221.73 219.78 18.12 o 5 17 0 81.37 83.83 15.92 o 6 17 0 132.77 135.59 21.44 o 7 17 0 94.19 104.08 16.01 o 8 17 0 78.49 87.16 18.46 o 9 17 0 38.59 63.35 18.95 o 0 18 0 117.01 142.17 16.02 o 1 18 0 54.55 71.36 9.23 o 2 18 0 0.40 3.20 8.38 o 3 18 0 73.43 63.07 11.21 o 4 18 0 27.96 19.84 9.97 o 5 18 0 348.53 338.38 24.03 o 6 18 0 124.31 139.49 16.94 o 7 18 0 157.89 202.51 29.34 o 8 18 0 48.34 101.10 19.93 o 9 18 0 62.26 63.66 19.07 o 1 19 0 164.90 205.27 13.85 o 2 19 0 2268.75 2223.80 54.29 o 3 19 0 543.64 583.93 28.81 o 4 19 0 337.63 372.22 33.53 o 5 19 0 144.78 166.95 17.84 o 6 19 0 90.33 117.41 16.25 o 7 19 0 512.38 527.79 32.93 o 8 19 0 90.75 122.64 19.17 o 0 20 0 320.95 345.24 25.37 o 1 20 0 1622.12 1593.78 53.94 o 2 20 0 398.33 438.04 31.80 o 3 20 0 1.46 11.10 8.96 o 4 20 0 219.04 244.96 20.25 o 5 20 0 790.10 814.78 34.45 o 6 20 0 662.23 709.65 36.21 o 7 20 0 68.80 46.97 15.10 o 8 20 0 9.97 37.01 19.48 o 1 21 0 39.15 89.89 13.95 o 2 21 0 337.45 328.45 19.90 o 3 21 0 549.77 550.03 45.31 o 4 21 0 213.33 240.39 24.30 o 5 21 0 3.16 0.53 12.25 o 6 21 0 23.66 19.18 15.64 o 7 21 0 11.23 -1.82 15.21 o 8 21 0 228.34 297.83 42.45 o 0 22 0 80.98 46.84 22.83 o 1 22 0 67.41 44.78 22.52 o 2 22 0 170.56 169.35 20.81 o 3 22 0 1.19 6.35 10.86 o 4 22 0 11.00 8.63 15.82 o 5 22 0 3.49 -5.56 19.37 o 6 22 0 7.55 -3.68 18.37 o 7 22 0 53.61 59.97 26.76 o 1 23 0 7.69 6.23 13.16 o 2 23 0 94.21 112.64 17.99 o 3 23 0 1.13 8.26 13.72 o 4 23 0 24.63 61.57 21.71 o 5 23 0 1.46 -4.50 17.91 o 6 23 0 17.77 9.01 21.08 o 7 23 0 45.17 27.30 33.18 o 0 24 0 389.44 374.18 57.64 o 1 24 0 83.21 106.90 24.58 o 2 24 0 0.25 5.79 14.38 o 3 24 0 31.66 29.87 14.37 o 4 24 0 106.53 115.49 38.10 o 5 24 0 92.76 111.48 28.50 o 6 24 0 23.86 53.62 25.59 o 1 25 0 270.37 336.37 39.27 o 2 25 0 197.24 216.47 54.18 o 3 25 0 342.61 368.55 62.03 o 4 25 0 61.89 86.69 25.96 o 5 25 0 13.17 47.82 25.14 o 0 26 0 6.76 48.30 25.81 o 1 26 0 13.52 14.19 18.02 o 2 26 0 4.18 24.58 16.10 o 3 26 0 29.92 119.89 36.95 o 4 26 0 33.06 62.76 42.79 o 5 26 0 0.48 -3.29 21.60 o 1 27 0 8.17 40.74 17.28 o 2 27 0 21.78 44.75 17.80 o 3 27 0 2.40 1.52 20.81 o 4 27 0 16.10 49.94 37.40 o 0 28 0 8.33 -7.20 19.91 o 1 28 0 1.39 5.49 15.65 o 2 28 0 0.46 -0.76 25.02 o 3 28 0 4.60 -1.46 23.62 o 1 29 0 16.46 36.61 26.60 o -11 1 1 2.32 16.93 12.98 o -10 1 1 13.70 20.12 11.95 o -9 1 1 2.02 3.42 8.66 o -8 1 1 183.00 186.73 16.62 o -7 1 1 286.10 274.62 18.48 o -6 1 1 148.52 155.01 11.00 o -5 1 1 1257.96 1257.70 26.93 o -4 1 1 13.27 12.60 3.15 o -3 1 1 1473.48 1407.85 27.09 o -2 1 1 4372.75 4541.18 75.30 o -1 1 1 244.58 211.81 5.74 o 0 1 1 1715.08 1665.25 28.57 o 1 1 1 1112.72 1168.63 21.24 o 2 1 1 5207.46 5262.21 86.90 o 3 1 1 62.06 80.89 6.88 o 4 1 1 885.69 937.81 32.89 o 5 1 1 19.69 11.85 4.14 o 6 1 1 109.35 110.36 11.53 o 7 1 1 253.08 314.26 20.36 o 8 1 1 211.83 210.24 18.58 o 9 1 1 10.25 -6.19 8.40 o 10 1 1 0.16 -0.67 9.57 o 11 1 1 0.12 -10.56 9.03 o -11 2 1 28.56 36.36 13.53 o -10 2 1 4.53 -13.21 9.26 o -9 2 1 12.21 1.70 8.71 o -8 2 1 256.45 217.54 18.19 o -7 2 1 21.05 20.47 8.33 o -6 2 1 17.53 28.58 5.15 o -5 2 1 239.31 254.82 10.59 o -4 2 1 325.26 326.20 11.62 o -3 2 1 61.92 55.66 4.46 o -2 2 1 826.13 784.32 15.97 o -1 2 1 2823.50 2808.34 47.02 o 0 2 1 1975.89 2175.56 45.43 o 1 2 1 13840.74 13531.68 235.98 o 2 2 1 95.70 56.72 4.87 o 3 2 1 1038.93 1020.96 34.15 o 4 2 1 68.80 75.52 6.32 o 5 2 1 200.83 213.52 11.40 o 6 2 1 69.90 54.36 8.38 o 7 2 1 111.62 131.30 13.76 o 8 2 1 13.85 17.42 8.64 o 9 2 1 108.23 109.04 14.91 o 10 2 1 0.92 -0.49 9.91 o 11 2 1 4.51 31.31 11.82 o -11 3 1 3.76 -4.82 12.26 o -10 3 1 69.46 84.71 15.29 o -9 3 1 119.37 132.17 21.42 o -8 3 1 390.64 380.18 38.89 o -7 3 1 58.24 63.21 12.02 o -6 3 1 1.81 -1.44 4.58 o -5 3 1 1304.70 1210.38 29.53 o -4 3 1 373.46 402.31 12.11 o -3 3 1 601.38 584.66 14.00 o -2 3 1 888.10 924.10 20.34 o -1 3 1 1124.33 1103.03 22.83 o 0 3 1 823.25 796.52 17.04 o 1 3 1 362.42 361.48 10.39 o 2 3 1 1941.09 1970.38 35.35 o 3 3 1 2204.04 2149.58 45.96 o 4 3 1 955.52 1002.62 24.92 o 5 3 1 47.58 46.42 6.38 o 6 3 1 323.31 297.44 18.40 o 7 3 1 193.36 184.78 16.37 o 8 3 1 346.50 304.84 23.15 o 9 3 1 4.61 3.40 9.10 o 10 3 1 1.81 2.13 9.84 o 11 3 1 42.77 73.91 14.05 o -11 4 1 54.78 61.15 16.31 o -10 4 1 18.61 12.40 10.28 o -9 4 1 5.54 20.09 9.23 o -8 4 1 372.16 362.71 22.83 o -7 4 1 1357.32 1323.66 39.89 o -6 4 1 1.18 3.27 4.88 o -5 4 1 1975.42 2046.36 40.20 o -4 4 1 22.65 5.30 3.08 o -3 4 1 3902.08 3929.28 67.56 o -2 4 1 0.86 0.55 1.81 o -1 4 1 4.73 8.70 2.25 o 0 4 1 14607.69 13640.27 239.96 o 1 4 1 24.32 27.98 3.00 o 2 4 1 11.71 11.29 2.56 o 3 4 1 91.87 121.26 7.74 o 4 4 1 2917.91 2902.89 67.08 o 5 4 1 2595.36 2608.04 55.15 o 6 4 1 92.25 74.49 19.51 o 7 4 1 569.46 489.58 25.56 o 8 4 1 166.59 157.17 16.37 o 9 4 1 249.55 275.56 22.43 o 10 4 1 42.09 69.24 14.25 o 11 4 1 22.33 15.06 14.38 o -11 5 1 19.92 37.09 19.08 o -10 5 1 6.63 -8.65 13.36 o -9 5 1 0.98 1.39 8.40 o -8 5 1 183.63 222.14 18.61 o -7 5 1 16.47 17.28 7.07 o -6 5 1 50.73 58.71 8.79 o -5 5 1 11.14 15.65 4.42 o -4 5 1 1412.03 1344.43 28.05 o -3 5 1 1.42 2.98 2.78 o -2 5 1 301.35 312.64 8.76 o -1 5 1 1933.03 1819.26 42.16 o 0 5 1 1146.38 1162.86 22.07 o 1 5 1 2227.20 2194.89 39.00 o 2 5 1 149.88 144.73 6.93 o 3 5 1 134.21 142.27 6.99 o 4 5 1 1904.67 1864.78 41.16 o 5 5 1 261.99 257.61 13.86 o 6 5 1 6.29 4.35 5.09 o 7 5 1 2.32 4.82 6.69 o 8 5 1 39.34 38.54 10.60 o 9 5 1 3.04 2.12 8.90 o 10 5 1 2.20 6.13 10.43 o 11 5 1 5.15 12.69 12.11 o -11 6 1 11.59 -16.00 12.05 o -10 6 1 34.20 24.53 14.00 o -9 6 1 21.60 21.60 11.51 o -8 6 1 0.37 0.36 7.33 o -7 6 1 73.27 83.53 10.07 o -6 6 1 18.47 18.17 6.19 o -5 6 1 101.16 108.27 8.79 o -4 6 1 1022.69 1210.76 26.33 o -3 6 1 1333.14 1340.75 27.23 o -2 6 1 312.04 308.35 9.72 o -1 6 1 5572.01 5541.66 100.55 o 0 6 1 13144.19 12948.71 208.44 o 1 6 1 1238.50 1304.21 25.45 o 2 6 1 903.74 923.92 22.61 o 3 6 1 124.45 134.34 7.34 o 4 6 1 636.44 633.29 19.44 o 5 6 1 280.52 299.92 15.24 o 6 6 1 100.59 114.12 12.78 o 7 6 1 0.58 7.03 7.35 o 8 6 1 16.76 22.60 9.49 o 9 6 1 7.91 11.45 9.99 o 10 6 1 17.73 14.30 11.50 o 11 6 1 2.91 10.39 12.22 o -11 7 1 0.16 8.12 12.74 o -10 7 1 3.80 2.91 11.89 o -9 7 1 37.80 24.09 13.33 o -8 7 1 12.13 16.24 8.87 o -7 7 1 64.11 64.07 9.75 o -6 7 1 503.66 441.88 23.52 o -5 7 1 11.41 13.94 5.93 o -4 7 1 180.51 212.57 10.01 o -3 7 1 361.50 401.60 12.12 o -2 7 1 1284.69 1280.39 25.55 o -1 7 1 106.48 97.45 5.14 o 0 7 1 944.48 1041.66 21.38 o 1 7 1 365.32 443.03 12.01 o 2 7 1 69.16 59.47 5.34 o 3 7 1 408.97 399.62 12.54 o 4 7 1 204.88 243.70 14.02 o 5 7 1 200.03 219.44 13.55 o 6 7 1 42.25 37.70 7.59 o 7 7 1 155.53 165.00 16.13 o 8 7 1 18.77 13.29 13.32 o 9 7 1 34.93 15.43 10.23 o 10 7 1 3.63 3.68 10.71 o -11 8 1 19.34 23.60 24.78 o -10 8 1 17.74 22.55 13.09 o -9 8 1 11.43 10.76 15.70 o -8 8 1 112.55 125.75 17.52 o -7 8 1 407.38 414.61 28.08 o -6 8 1 5.64 5.75 6.66 o -5 8 1 1680.78 1581.14 34.15 o -4 8 1 910.27 946.54 22.63 o -3 8 1 3645.94 3776.54 67.01 o -2 8 1 63.78 72.20 5.14 o -1 8 1 959.14 963.90 20.54 o 0 8 1 8266.30 8685.31 142.92 o 1 8 1 120.70 132.76 7.76 o 2 8 1 389.02 378.16 12.11 o 3 8 1 5.28 3.86 3.46 o 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