#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2015046.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_2015046_Fobs loop_ _publ_author_name 'You, Zhong-Lu' _publ_section_title ; catena-Poly[[{4-bromo-2-[2-(dimethylamino)ethyliminomethyl]phenolato}copper(II)]-\m-azido] ; _journal_issue 7 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m339 _journal_page_last m341 _journal_volume 61 _journal_year 2005 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 101.883 _cell_angle_gamma 90.000 _cell_length_a 12.0763 _cell_length_b 6.7573 _cell_length_c 17.8749 _exptl_crystal_F_000 748.00 _reflns_d_resolution_high 0.7696 _[local]_cod_data_source_file sk1843Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' a in P 21/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 198.74 _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+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -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 17373.26 17734.60 396.54 o 4 0 0 7232.29 7438.73 178.03 o 6 0 0 1546.30 1652.60 53.19 o 8 0 0 920.44 869.27 23.78 o 10 0 0 50.74 50.17 7.46 o 12 0 0 6762.97 6805.68 182.69 o 14 0 0 1076.14 1097.71 73.41 o 1 1 0 10217.41 10907.70 197.72 o 2 1 0 30.62 39.85 1.77 o 3 1 0 8143.10 8123.07 138.90 o 4 1 0 76.74 81.26 2.79 o 5 1 0 75.35 52.66 4.96 o 6 1 0 8.18 14.31 2.72 o 7 1 0 183.39 175.58 5.69 o 8 1 0 801.82 779.51 15.81 o 9 1 0 2486.56 2503.86 49.68 o 10 1 0 181.15 194.26 8.16 o 11 1 0 1475.08 1478.27 29.71 o 12 1 0 9.28 3.29 6.44 o 13 1 0 441.08 421.37 40.42 o 14 1 0 169.66 173.75 33.74 o 15 1 0 1243.09 1275.32 83.53 o 0 2 0 18574.08 18694.50 418.39 o 1 2 0 20868.64 20820.55 412.77 o 2 2 0 6146.36 6335.05 107.19 o 3 2 0 71.08 75.05 3.08 o 4 2 0 2957.60 3068.12 53.40 o 5 2 0 1940.85 2174.96 38.61 o 6 2 0 517.38 522.21 10.51 o 7 2 0 22.09 25.25 3.98 o 8 2 0 78.93 69.75 5.32 o 9 2 0 91.04 87.70 6.74 o 10 2 0 337.49 341.21 11.96 o 11 2 0 101.78 106.87 11.90 o 12 2 0 1360.61 1396.39 34.37 o 13 2 0 945.65 1005.60 35.88 o 14 2 0 735.83 750.95 39.02 o 1 3 0 2632.25 2513.32 47.17 o 2 3 0 5846.25 5805.19 107.19 o 3 3 0 6962.68 6953.54 127.59 o 4 3 0 2568.45 2454.59 46.82 o 5 3 0 36.38 27.69 4.40 o 6 3 0 257.27 245.23 8.99 o 7 3 0 3.49 12.63 4.69 o 8 3 0 1830.97 1817.91 36.94 o 9 3 0 309.19 289.24 10.53 o 10 3 0 1263.89 1264.01 28.09 o 11 3 0 411.79 408.35 14.00 o 12 3 0 132.21 138.81 10.83 o 13 3 0 3.16 13.78 11.64 o 14 3 0 364.14 383.95 37.96 o 0 4 0 1224.51 1222.94 30.40 o 1 4 0 6173.75 6231.57 106.41 o 2 4 0 681.13 650.77 13.66 o 3 4 0 494.27 517.65 12.94 o 4 4 0 4.13 7.60 3.99 o 5 4 0 539.34 483.80 12.78 o 6 4 0 164.56 134.27 7.60 o 7 4 0 6.28 9.32 5.16 o 8 4 0 221.86 206.51 9.12 o 9 4 0 20.72 22.56 6.40 o 10 4 0 5.29 3.46 6.97 o 11 4 0 1070.52 1127.53 26.93 o 12 4 0 140.65 117.42 12.41 o 13 4 0 775.01 854.95 42.90 o 1 5 0 165.93 171.50 7.09 o 2 5 0 3345.88 3218.00 67.84 o 3 5 0 3.38 3.25 4.67 o 4 5 0 589.94 515.97 15.32 o 5 5 0 49.84 54.23 6.05 o 6 5 0 177.28 172.17 8.47 o 7 5 0 46.00 47.21 7.09 o 8 5 0 213.02 222.90 10.06 o 9 5 0 19.92 9.06 6.81 o 10 5 0 654.21 680.24 19.26 o 11 5 0 139.55 118.45 10.80 o 12 5 0 3.62 -0.15 10.83 o 0 6 0 131.98 154.35 14.06 o 1 6 0 2853.12 2784.80 59.37 o 2 6 0 24.88 33.28 6.77 o 3 6 0 4.14 -4.12 6.33 o 4 6 0 194.11 167.90 18.63 o 5 6 0 191.24 169.25 8.87 o 6 6 0 131.40 132.11 8.62 o 7 6 0 15.30 22.92 8.01 o 8 6 0 16.28 21.68 8.25 o 9 6 0 0.63 2.49 8.21 o 10 6 0 55.98 73.31 9.47 o 11 6 0 281.55 324.53 20.19 o 1 7 0 57.49 51.18 11.59 o 2 7 0 405.33 422.46 17.41 o 3 7 0 2.26 11.74 7.80 o 4 7 0 32.25 35.09 8.81 o 5 7 0 0.61 11.25 8.26 o 6 7 0 113.47 108.45 10.32 o 7 7 0 75.96 91.18 11.70 o 8 7 0 103.45 116.79 10.87 o 9 7 0 8.29 26.63 8.84 o 0 8 0 138.47 138.39 18.39 o 1 8 0 721.16 758.01 26.03 o 2 8 0 108.47 114.09 12.39 o 3 8 0 55.87 70.81 11.43 o 4 8 0 2.95 16.76 10.49 o 5 8 0 27.55 23.98 10.84 o 6 8 0 1.29 10.43 12.57 o -13 0 1 156.82 168.33 19.21 o -11 0 1 669.63 681.18 28.85 o -9 0 1 4288.51 4216.47 98.17 o -7 0 1 1932.30 1947.74 46.98 o -5 0 1 22720.71 22935.46 513.16 o -3 0 1 212.47 189.92 6.16 o 1 0 1 15429.66 15202.41 432.44 o 3 0 1 7589.38 8007.81 179.88 o 5 0 1 6140.79 6412.62 145.49 o 7 0 1 21402.87 22017.84 493.48 o 9 0 1 3263.59 3188.98 115.07 o 11 0 1 7.07 -4.94 9.39 o 13 0 1 332.46 355.22 24.20 o -15 1 1 21.98 48.32 29.88 o -14 1 1 56.14 31.47 25.84 o -13 1 1 14.99 10.10 11.57 o -12 1 1 169.26 166.35 16.20 o -11 1 1 48.56 44.71 6.30 o -10 1 1 111.63 115.09 8.40 o -9 1 1 1476.99 1489.98 28.93 o -8 1 1 14421.42 14753.71 234.91 o -7 1 1 3287.55 3293.87 54.24 o -6 1 1 6865.45 6825.17 109.45 o -5 1 1 180.27 189.63 5.10 o -4 1 1 4022.81 4450.45 71.44 o -3 1 1 223.21 220.71 5.39 o -2 1 1 4031.04 4071.87 82.01 o -1 1 1 3673.79 4109.37 66.07 o 0 1 1 337.96 363.25 6.41 o 1 1 1 733.71 736.30 12.50 o 2 1 1 2418.61 2753.31 44.16 o 3 1 1 2070.71 2181.13 35.31 o 4 1 1 16476.80 16410.69 260.07 o 5 1 1 2159.59 2137.87 35.42 o 6 1 1 12209.81 12759.40 202.94 o 7 1 1 90.08 90.42 6.28 o 8 1 1 38.63 40.58 4.93 o 9 1 1 12.37 11.14 4.78 o 10 1 1 1673.30 1693.16 32.82 o 11 1 1 236.69 230.32 9.30 o 12 1 1 4.51 6.26 7.69 o 13 1 1 1.72 10.49 11.11 o 14 1 1 12.08 44.75 28.57 o 15 1 1 18.75 50.63 30.21 o -15 2 1 4.59 33.28 30.88 o -14 2 1 8.59 27.83 16.97 o -13 2 1 215.64 198.00 16.78 o -12 2 1 56.05 60.34 8.80 o -11 2 1 3726.16 3750.88 72.77 o -10 2 1 195.02 221.71 9.51 o -9 2 1 2529.85 2437.23 44.88 o -8 2 1 212.60 196.98 7.35 o -7 2 1 1008.53 1000.38 19.93 o -6 2 1 363.98 339.83 7.97 o -5 2 1 11469.12 11327.61 180.28 o -4 2 1 2159.64 2096.90 37.10 o -3 2 1 2385.02 2255.55 39.43 o -2 2 1 13.30 16.07 2.04 o -1 2 1 926.68 956.33 16.19 o 0 2 1 8942.81 9260.62 155.94 o 1 2 1 28330.63 28378.68 448.69 o 2 2 1 320.45 394.83 8.02 o 3 2 1 9014.78 9390.47 159.60 o 4 2 1 346.60 426.47 10.00 o 5 2 1 5.12 6.91 1.95 o 6 2 1 2675.56 2649.41 43.78 o 7 2 1 9782.33 10000.82 183.21 o 8 2 1 2141.34 2142.29 42.22 o 9 2 1 1542.15 1516.58 31.87 o 10 2 1 0.87 10.53 6.17 o 11 2 1 420.62 392.76 18.90 o 12 2 1 342.16 310.41 15.21 o 13 2 1 190.62 209.21 14.00 o 14 2 1 96.38 145.09 32.23 o -14 3 1 55.83 54.26 26.41 o -13 3 1 7.96 8.69 13.49 o -12 3 1 597.83 561.49 19.59 o -11 3 1 158.36 170.47 9.73 o -10 3 1 384.76 378.91 13.06 o -9 3 1 1869.53 1886.12 38.47 o -8 3 1 3004.53 2938.12 62.77 o -7 3 1 5176.62 5172.50 96.72 o -6 3 1 1463.25 1431.47 29.06 o -5 3 1 73.90 63.32 5.62 o -4 3 1 2470.87 2592.22 49.30 o -3 3 1 1433.28 1475.41 26.60 o -2 3 1 64.91 77.48 5.69 o -1 3 1 32.32 45.18 2.96 o 0 3 1 3364.17 3472.56 59.62 o 1 3 1 49.00 46.98 3.42 o 2 3 1 1292.88 1296.01 23.60 o 3 3 1 3737.71 3731.11 69.52 o 4 3 1 2170.70 1900.98 36.90 o 5 3 1 6572.95 6316.11 127.97 o 6 3 1 4611.02 4418.21 82.63 o 7 3 1 834.87 765.64 17.91 o 8 3 1 6.55 11.30 5.16 o 9 3 1 110.80 142.71 7.87 o 10 3 1 413.77 350.03 12.42 o 11 3 1 7.85 13.06 7.52 o 12 3 1 2.34 0.14 9.47 o 13 3 1 1.52 -3.89 12.55 o 14 3 1 62.17 107.33 20.36 o -13 4 1 53.39 60.43 14.84 o -12 4 1 284.73 246.93 13.18 o -11 4 1 804.33 754.85 20.52 o -10 4 1 2204.33 2222.34 53.46 o -9 4 1 585.15 535.90 15.61 o -8 4 1 331.93 356.05 11.97 o -7 4 1 541.08 501.41 13.90 o -6 4 1 2913.93 2757.72 53.39 o -5 4 1 1015.83 955.61 21.02 o -4 4 1 1306.19 1140.86 26.23 o -3 4 1 282.69 309.40 9.40 o -2 4 1 60.21 60.19 4.02 o -1 4 1 16.26 12.35 3.18 o 0 4 1 1588.76 1575.58 28.65 o 1 4 1 423.44 431.64 9.99 o 2 4 1 6180.24 6297.31 107.53 o 3 4 1 2080.85 2040.07 39.83 o 4 4 1 208.65 190.02 7.25 o 5 4 1 39.11 40.01 4.99 o 6 4 1 3220.70 3124.46 65.95 o 7 4 1 2367.27 2234.85 44.43 o 8 4 1 1973.43 1922.39 39.26 o 9 4 1 287.87 291.40 11.13 o 10 4 1 74.26 77.53 7.80 o 11 4 1 18.04 20.31 8.17 o 12 4 1 35.48 32.87 9.29 o 13 4 1 177.36 190.88 19.76 o -12 5 1 0.47 9.38 10.95 o -11 5 1 3.54 6.16 8.80 o -10 5 1 143.51 137.24 9.81 o -9 5 1 574.85 565.09 16.84 o -8 5 1 357.81 339.88 14.08 o -7 5 1 4176.54 4067.84 77.96 o -6 5 1 62.23 68.49 7.31 o -5 5 1 330.92 338.09 11.20 o -4 5 1 152.20 163.94 7.76 o -3 5 1 418.49 375.68 11.55 o -2 5 1 71.35 74.99 5.80 o -1 5 1 9.75 9.43 4.38 o 0 5 1 0.85 2.08 4.19 o 1 5 1 82.79 95.61 5.38 o 2 5 1 20.23 14.85 4.68 o 3 5 1 772.86 734.47 17.38 o 4 5 1 57.73 78.55 9.80 o 5 5 1 4458.68 4417.43 83.80 o 6 5 1 432.86 402.62 12.70 o 7 5 1 1303.87 1199.72 26.75 o 8 5 1 3.89 3.54 6.25 o 9 5 1 213.75 216.40 13.08 o 10 5 1 8.11 3.69 7.42 o 11 5 1 23.42 21.82 10.15 o 12 5 1 19.40 29.34 11.94 o -11 6 1 1.87 18.49 13.34 o -10 6 1 663.60 663.07 27.87 o -9 6 1 6.51 14.24 7.71 o -8 6 1 221.02 225.85 10.98 o -7 6 1 2.18 0.73 7.30 o -6 6 1 1224.70 1164.33 26.59 o -5 6 1 45.01 45.49 6.84 o -4 6 1 438.77 460.81 19.56 o -3 6 1 15.34 13.26 6.34 o -2 6 1 6.09 2.15 6.25 o -1 6 1 15.28 7.57 6.27 o 0 6 1 446.96 454.79 16.79 o 1 6 1 10.94 11.03 6.16 o 2 6 1 2076.24 2062.25 45.49 o 3 6 1 36.80 23.12 6.69 o 4 6 1 342.36 294.47 11.94 o 5 6 1 1.62 -1.17 5.92 o 6 6 1 1129.92 1139.29 26.22 o 7 6 1 8.27 15.39 8.71 o 8 6 1 1239.21 1168.31 27.72 o 9 6 1 120.90 98.59 9.43 o 10 6 1 12.10 22.54 9.29 o 11 6 1 6.80 3.56 10.95 o -9 7 1 313.42 315.47 13.91 o -8 7 1 69.76 75.18 10.24 o -7 7 1 837.41 862.65 27.83 o -6 7 1 64.30 93.03 10.16 o -5 7 1 4.76 13.09 8.01 o -4 7 1 52.01 39.41 8.44 o -3 7 1 54.46 65.77 8.98 o -2 7 1 31.99 21.01 8.68 o -1 7 1 16.02 10.54 8.33 o 0 7 1 2.61 4.86 8.33 o 1 7 1 0.59 -5.04 8.21 o 2 7 1 10.62 9.12 8.69 o 3 7 1 200.73 242.82 11.99 o 4 7 1 66.63 70.12 9.12 o 5 7 1 592.48 567.24 22.31 o 6 7 1 3.76 -0.25 8.19 o 7 7 1 126.38 123.79 12.53 o 8 7 1 67.46 62.55 10.09 o 9 7 1 51.15 65.40 10.68 o -6 8 1 67.82 82.67 12.78 o -5 8 1 88.05 88.34 12.37 o -4 8 1 82.99 105.39 12.44 o -3 8 1 9.05 6.81 10.15 o -2 8 1 137.44 143.68 12.92 o -1 8 1 15.37 14.20 9.99 o 0 8 1 145.73 156.20 13.07 o 1 8 1 164.83 180.82 14.82 o 2 8 1 133.32 178.69 13.66 o 3 8 1 96.57 92.47 12.28 o 4 8 1 0.65 -0.13 10.02 o 5 8 1 1.02 17.84 9.53 o 6 8 1 138.53 167.61 16.21 o -14 0 2 1175.55 1142.63 51.66 o -12 0 2 4.96 -6.01 12.92 o -10 0 2 92.81 111.40 8.87 o -8 0 2 1875.82 1962.37 47.82 o -6 0 2 700.87 753.26 20.23 o -4 0 2 39497.18 40491.47 905.44 o -2 0 2 15793.48 15778.66 402.51 o 0 0 2 1035.34 1120.57 26.00 o 2 0 2 4235.37 4792.17 108.04 o 4 0 2 581.45 598.90 16.00 o 6 0 2 1323.76 1600.92 38.91 o 8 0 2 8630.10 8763.93 199.27 o 10 0 2 4734.56 4576.50 106.90 o 12 0 2 71.52 57.63 14.18 o 14 0 2 679.98 758.17 38.12 o -15 1 2 50.97 52.27 31.35 o -14 1 2 126.79 101.92 20.25 o -13 1 2 1912.96 1841.83 58.51 o -12 1 2 544.03 521.58 21.30 o -11 1 2 4.86 2.06 5.31 o -10 1 2 923.80 911.47 20.06 o -9 1 2 455.83 427.71 10.83 o -8 1 2 21.92 14.76 3.98 o -7 1 2 2838.93 2837.71 47.17 o -6 1 2 348.12 334.37 8.51 o -5 1 2 10044.96 10255.60 163.17 o -4 1 2 26.39 23.96 2.23 o -3 1 2 16.43 -1.64 2.94 o -2 1 2 2800.33 2932.62 47.15 o -1 1 2 36182.20 35470.66 594.80 o 0 1 2 26904.12 27442.60 432.81 o 1 1 2 20779.99 22291.91 376.72 o 2 1 2 116.22 118.20 3.85 o 3 1 2 2666.63 2990.29 48.45 o 4 1 2 1772.07 1877.61 31.05 o 5 1 2 1.14 45.16 6.38 o 6 1 2 44.99 38.53 3.21 o 7 1 2 6439.55 6675.13 107.55 o 8 1 2 130.58 141.63 6.28 o 9 1 2 230.10 263.64 14.37 o 10 1 2 48.36 51.27 5.86 o 11 1 2 2437.98 2393.90 53.25 o 12 1 2 351.70 344.96 15.42 o 13 1 2 2033.66 1923.92 78.83 o 14 1 2 0.61 -6.55 15.45 o -15 2 2 222.39 265.35 41.81 o -14 2 2 441.15 453.96 42.83 o -13 2 2 321.43 351.61 22.58 o -12 2 2 64.61 53.53 10.48 o -11 2 2 318.34 320.41 13.29 o -10 2 2 166.49 150.25 8.25 o -9 2 2 86.06 90.97 7.44 o -8 2 2 1411.02 1316.93 25.71 o -7 2 2 1345.06 1311.28 25.07 o -6 2 2 455.53 497.41 10.35 o -5 2 2 999.01 955.50 18.41 o -4 2 2 17911.15 17957.93 284.50 o -3 2 2 6194.88 6215.00 99.34 o -2 2 2 24939.37 25268.60 399.85 o -1 2 2 866.00 839.69 15.21 o 0 2 2 3524.77 3746.21 64.73 o 1 2 2 14258.76 15439.98 244.51 o 2 2 2 10857.26 11636.85 184.64 o 3 2 2 760.74 739.91 13.93 o 4 2 2 25.16 18.87 2.69 o 5 2 2 1501.26 1631.06 27.45 o 6 2 2 255.07 289.67 9.29 o 7 2 2 537.58 508.67 12.08 o 8 2 2 4904.74 4928.14 86.25 o 9 2 2 3200.01 3293.28 69.89 o 10 2 2 2441.54 2379.25 52.24 o 11 2 2 85.77 96.89 10.51 o 12 2 2 118.56 132.51 11.98 o 13 2 2 313.98 348.96 19.09 o 14 2 2 278.86 269.67 24.64 o -14 3 2 329.17 329.44 42.54 o -13 3 2 388.44 372.47 18.84 o -12 3 2 776.98 790.93 27.18 o -11 3 2 168.66 184.16 11.13 o -10 3 2 9.29 5.18 6.22 o -9 3 2 22.25 19.15 5.69 o -8 3 2 191.17 166.77 7.90 o -7 3 2 3434.79 3368.03 70.33 o -6 3 2 4860.13 4913.82 91.64 o -5 3 2 2907.06 2795.98 53.24 o -4 3 2 2304.48 2304.49 44.15 o -3 3 2 190.50 191.82 6.69 o -2 3 2 2647.91 2696.63 44.12 o -1 3 2 3038.54 2997.69 51.73 o 0 3 2 6566.11 6485.93 103.59 o 1 3 2 820.58 767.69 13.81 o 2 3 2 122.38 115.78 3.70 o 3 3 2 1203.11 1256.31 23.05 o 4 3 2 1.29 3.36 2.50 o 5 3 2 334.39 334.93 10.72 o 6 3 2 3619.16 3572.29 74.28 o 7 3 2 2599.55 2493.84 48.66 o 8 3 2 2032.69 1942.60 39.22 o 9 3 2 63.50 57.50 6.50 o 10 3 2 441.75 466.61 15.98 o 11 3 2 605.13 603.56 19.35 o 12 3 2 588.47 634.66 23.10 o 13 3 2 610.26 605.06 23.29 o 14 3 2 98.80 117.04 18.27 o -13 4 2 52.89 66.06 12.98 o -12 4 2 3.59 9.71 10.84 o -11 4 2 23.90 30.02 8.86 o -10 4 2 65.40 65.99 7.65 o -9 4 2 20.39 10.13 6.21 o -8 4 2 306.40 296.71 10.73 o -7 4 2 396.77 412.58 12.59 o -6 4 2 220.27 202.36 8.12 o -5 4 2 1771.51 1626.21 40.79 o -4 4 2 737.67 662.96 16.92 o -3 4 2 6876.42 6857.91 117.21 o -2 4 2 3786.60 3727.18 64.78 o -1 4 2 2637.70 2519.38 44.32 o 0 4 2 31.31 38.00 3.22 o 1 4 2 12.86 26.30 3.16 o 2 4 2 7.09 12.75 3.37 o 3 4 2 1259.12 1256.26 25.93 o 4 4 2 0.12 -0.24 4.02 o 5 4 2 11.05 12.54 4.51 o 6 4 2 30.90 35.04 5.92 o 7 4 2 1323.31 1285.31 27.63 o 8 4 2 262.43 240.47 13.34 o 9 4 2 1859.47 1927.78 39.92 o 10 4 2 593.58 534.28 17.62 o 11 4 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