#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/56/2215660.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_2215660_Fobs loop_ _publ_author_name 'Liu, Zheng' 'Jin, Li Xia' 'Xia, Jin Hong' 'Li, Guang Zhao' _publ_section_title ; Bis{2,4-dibromo-6-[(naphthalen-1-ylimino)methyl]phenolato-\k^2^N,O}(1,10-phenanthroline-\k^2^N,N')copper(II) ; _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2488 _journal_volume 63 _journal_year 2007 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 116.977 _cell_angle_gamma 90.000 _cell_length_a 20.2882 _cell_length_b 14.5052 _cell_length_c 15.2272 _exptl_crystal_F_000 2068.00 _reflns_d_resolution_high 0.8408 _[local]_cod_data_source_file sj2345Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 070502g in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 658.44 _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, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 52027.11 48965.99 2154.33 o 4 0 0 14160.78 13111.63 612.58 o 6 0 0 36985.87 33562.29 1499.80 o 8 0 0 225273.27 206456.72 9045.98 o 10 0 0 1798.33 1838.12 208.26 o 12 0 0 16154.46 15519.42 784.00 o 14 0 0 4421.31 4646.70 541.95 o 16 0 0 14713.49 17376.25 912.68 o 18 0 0 584.32 165.85 321.89 o 20 0 0 2646.95 2215.32 502.02 o 1 1 0 6991.23 5910.17 221.39 o 3 1 0 61329.64 49719.44 1828.57 o 5 1 0 115412.39 115002.45 7921.55 o 7 1 0 3824.67 3256.38 160.74 o 9 1 0 11636.39 11612.27 410.90 o 11 1 0 17948.38 17583.87 1335.29 o 13 1 0 5643.88 5565.71 284.20 o 15 1 0 216.60 285.61 186.48 o 17 1 0 72.74 27.42 221.95 o 19 1 0 711.26 691.72 271.13 o 21 1 0 404.65 690.34 772.95 o 0 2 0 967.94 940.26 63.15 o 2 2 0 4570.74 4385.66 168.46 o 4 2 0 98.28 45.60 66.28 o 6 2 0 92.07 15.34 77.19 o 8 2 0 39.73 3.94 103.31 o 10 2 0 3085.86 2640.69 204.98 o 12 2 0 795.13 734.53 142.77 o 14 2 0 6.00 -191.12 169.01 o 16 2 0 297.51 -74.90 191.27 o 18 2 0 1483.20 1304.31 286.86 o 20 2 0 256.50 144.45 361.93 o 1 3 0 264.47 319.54 31.28 o 3 3 0 2678.22 2361.84 157.28 o 5 3 0 1748.90 1681.16 203.88 o 7 3 0 314.37 269.01 109.18 o 9 3 0 7.08 -196.68 131.12 o 11 3 0 474.93 621.35 168.58 o 13 3 0 896.57 950.07 180.37 o 15 3 0 1188.16 991.39 210.02 o 17 3 0 239.40 73.67 257.18 o 19 3 0 107.17 127.17 386.43 o 21 3 0 2.42 141.34 433.88 o 0 4 0 51731.95 51800.22 1837.12 o 2 4 0 2782.87 2587.89 113.89 o 4 4 0 31360.04 29092.22 940.74 o 6 4 0 666.30 687.12 119.76 o 8 4 0 6930.05 5765.29 660.98 o 10 4 0 400.38 116.17 160.68 o 12 4 0 11359.59 11689.41 1174.81 o 14 4 0 256.14 244.82 219.84 o 16 4 0 956.63 1298.01 254.77 o 18 4 0 152.59 -194.21 424.13 o 20 4 0 205.29 537.79 411.45 o 1 5 0 62800.47 61113.29 1535.08 o 3 5 0 54388.89 53421.44 1482.35 o 5 5 0 28250.65 27704.70 936.35 o 7 5 0 64427.24 56153.64 5682.48 o 9 5 0 35616.85 34783.09 1806.50 o 11 5 0 15428.11 15835.06 690.09 o 13 5 0 2714.14 2593.66 354.03 o 15 5 0 8194.50 8444.36 591.74 o 17 5 0 2075.46 2135.85 400.64 o 19 5 0 1401.39 2157.03 684.16 o 0 6 0 1415.70 1261.23 122.17 o 2 6 0 1321.12 1358.44 87.89 o 4 6 0 40740.45 39225.24 1110.36 o 6 6 0 91.02 -101.59 121.48 o 8 6 0 5065.93 5039.09 333.21 o 10 6 0 7365.30 6937.42 1531.68 o 12 6 0 9590.33 10545.53 1211.36 o 14 6 0 1189.71 1436.80 344.99 o 16 6 0 481.34 213.17 536.15 o 18 6 0 356.12 409.61 407.58 o 20 6 0 714.72 1377.66 890.98 o 1 7 0 2453.57 2489.31 123.64 o 3 7 0 227.27 28.29 71.43 o 5 7 0 6913.96 5979.56 243.19 o 7 7 0 1.23 -163.49 171.12 o 9 7 0 439.91 371.53 246.63 o 11 7 0 1359.72 1572.15 490.10 o 13 7 0 453.06 171.47 284.28 o 15 7 0 33.85 -129.48 342.46 o 17 7 0 204.83 270.47 691.58 o 19 7 0 819.48 848.91 449.18 o 0 8 0 21475.67 22063.52 838.90 o 2 8 0 3204.80 2980.01 149.60 o 4 8 0 22.42 9.73 73.98 o 6 8 0 9213.01 9003.78 333.40 o 8 8 0 4339.22 4500.15 407.04 o 10 8 0 255.00 293.33 267.80 o 12 8 0 777.33 828.63 346.51 o 14 8 0 381.03 370.59 354.41 o 16 8 0 1468.84 1684.99 390.38 o 18 8 0 56.04 416.93 427.39 o 1 9 0 11892.95 12511.96 379.29 o 3 9 0 173.38 30.35 112.33 o 5 9 0 3052.89 2802.05 141.41 o 7 9 0 8888.70 9494.22 741.99 o 9 9 0 1538.52 1579.93 347.38 o 11 9 0 18.88 307.99 342.83 o 13 9 0 366.08 279.27 427.62 o 15 9 0 1948.76 2035.07 846.16 o 17 9 0 35.55 -317.72 425.75 o 0 10 0 8401.12 7262.65 384.40 o 2 10 0 1415.35 1380.09 145.98 o 4 10 0 12926.41 13803.67 422.12 o 6 10 0 717.81 831.68 216.52 o 8 10 0 6602.56 5944.46 726.57 o 10 10 0 4672.81 5369.18 1100.75 o 12 10 0 2522.04 2745.54 459.65 o 14 10 0 217.17 721.32 448.81 o 16 10 0 588.58 489.06 478.48 o 1 11 0 5476.36 5857.27 261.70 o 3 11 0 2022.32 1585.92 192.10 o 5 11 0 3445.14 3744.40 246.49 o 7 11 0 39.64 167.85 341.18 o 9 11 0 730.62 799.65 404.53 o 11 11 0 53.36 -178.48 520.98 o 13 11 0 5.40 242.75 448.19 o 15 11 0 18.06 115.68 476.83 o 0 12 0 5094.22 5692.52 381.25 o 2 12 0 449.27 200.19 182.70 o 4 12 0 297.05 782.66 245.61 o 6 12 0 1.22 16.29 227.61 o 8 12 0 634.76 76.48 394.15 o 10 12 0 132.23 -94.52 407.41 o 12 12 0 1096.83 1377.28 448.34 o 14 12 0 438.04 1408.46 498.34 o 1 13 0 4337.51 5338.81 404.74 o 3 13 0 22.19 -149.28 232.77 o 5 13 0 149.96 -140.69 260.47 o 7 13 0 5165.02 6421.73 479.60 o 9 13 0 4436.85 4993.38 664.48 o 11 13 0 3.51 -492.00 444.82 o 13 13 0 112.80 -122.15 425.85 o 0 14 0 165.34 -129.94 488.86 o 2 14 0 216.41 81.83 383.02 o 4 14 0 3361.95 4069.94 429.45 o 6 14 0 1011.67 1397.73 373.07 o 8 14 0 233.24 1085.29 522.58 o 10 14 0 1.34 -585.40 704.16 o 12 14 0 169.62 654.32 454.08 o 1 15 0 388.33 133.38 423.41 o 3 15 0 1047.51 929.27 439.87 o 5 15 0 71.54 -114.62 375.73 o 7 15 0 12.02 8.22 506.15 o 9 15 0 686.43 1159.33 517.03 o 0 16 0 230.28 -129.94 638.95 o 2 16 0 32.45 470.14 470.63 o 4 16 0 2367.47 3198.60 541.93 o 6 16 0 182.31 -207.65 627.43 o 8 16 0 31.24 -92.06 769.91 o 1 17 0 2326.21 3207.53 578.60 o 3 17 0 336.35 393.59 499.78 o -21 1 1 477.12 755.34 341.66 o -19 1 1 101.79 249.73 276.53 o -17 1 1 2567.26 3127.14 522.11 o -15 1 1 34.80 -168.90 183.98 o -13 1 1 5266.20 5412.40 280.60 o -11 1 1 16271.58 15943.37 594.08 o -9 1 1 40698.48 41819.58 1622.81 o -7 1 1 58.74 17.01 81.95 o -5 1 1 165321.92 152919.09 5599.32 o -3 1 1 31339.14 29337.59 1303.74 o -1 1 1 40562.71 40210.14 1399.84 o 1 1 1 816.43 975.14 69.28 o 3 1 1 9171.94 9449.06 374.88 o 5 1 1 46558.32 41087.30 1280.52 o 7 1 1 26203.82 22675.38 880.44 o 9 1 1 3486.36 3025.95 169.73 o 11 1 1 3486.92 3444.54 203.21 o 13 1 1 9072.01 8430.48 368.08 o 15 1 1 3406.23 3455.47 275.30 o 17 1 1 1072.42 1109.22 233.23 o 19 1 1 306.40 637.71 720.36 o -20 2 1 396.32 629.23 318.28 o -18 2 1 96.10 107.69 252.24 o -16 2 1 849.48 567.44 209.72 o -14 2 1 9300.92 9065.20 930.13 o -12 2 1 134.69 57.10 133.38 o -10 2 1 33.16 -36.10 126.35 o -8 2 1 3725.40 2986.11 554.58 o -6 2 1 27965.21 23592.10 900.53 o -4 2 1 12462.43 9610.51 1101.33 o -2 2 1 9481.00 7392.60 275.56 o 0 2 1 1555.93 1594.59 68.07 o 2 2 1 56765.12 59884.01 2053.98 o 4 2 1 9123.96 8747.59 1351.99 o 6 2 1 1998.11 1901.29 305.15 o 8 2 1 13149.67 11888.48 1081.47 o 10 2 1 14446.31 13075.18 470.90 o 12 2 1 135.93 44.69 143.00 o 14 2 1 509.90 377.63 185.16 o 16 2 1 1057.71 1286.10 237.20 o 18 2 1 2364.90 2532.08 892.63 o 20 2 1 4.93 -454.36 661.19 o -21 3 1 571.97 1606.32 449.50 o -19 3 1 314.13 7.54 277.60 o -17 3 1 27.34 73.48 259.37 o -15 3 1 1574.99 1957.76 425.08 o -13 3 1 9176.71 9662.14 680.63 o -11 3 1 3941.76 3517.58 409.80 o -9 3 1 52.46 -13.14 119.58 o -7 3 1 2120.15 1693.71 296.31 o -5 3 1 34430.17 27491.12 1481.13 o -3 3 1 4481.31 3637.17 168.98 o -1 3 1 2941.90 2971.13 84.29 o 1 3 1 9032.27 10397.99 305.25 o 3 3 1 47561.26 45844.37 1831.74 o 5 3 1 9926.92 9919.00 566.80 o 7 3 1 1258.25 1240.61 213.52 o 9 3 1 7267.11 6375.77 345.87 o 11 3 1 4778.64 4611.31 262.73 o 13 3 1 228.68 63.50 185.88 o 15 3 1 450.91 189.18 199.82 o 17 3 1 2469.31 2583.88 843.29 o 19 3 1 482.08 -128.25 602.99 o -20 4 1 321.43 635.46 428.37 o -18 4 1 4402.11 4448.78 950.94 o -16 4 1 6208.41 5973.14 1014.81 o -14 4 1 1175.23 1199.21 289.48 o -12 4 1 4277.51 3739.40 442.69 o -10 4 1 20311.22 18281.89 1442.62 o -8 4 1 23673.66 20419.77 1331.88 o -6 4 1 2883.98 2605.46 494.33 o -4 4 1 15485.00 14421.15 472.05 o -2 4 1 29114.39 26145.37 738.60 o 0 4 1 39835.16 36312.31 1121.65 o 2 4 1 24040.75 24165.45 688.26 o 4 4 1 3016.95 3388.38 179.59 o 6 4 1 12053.66 10396.52 996.21 o 8 4 1 23298.46 20617.80 924.40 o 10 4 1 2858.50 2800.30 300.69 o 12 4 1 72.64 -17.44 163.96 o 14 4 1 2968.33 2966.61 257.50 o 16 4 1 1669.50 1819.52 536.56 o 18 4 1 10.00 47.85 368.26 o 20 4 1 4.65 -60.66 432.21 o -21 5 1 140.79 195.32 438.69 o -19 5 1 827.26 1106.33 412.51 o -17 5 1 349.64 236.64 290.59 o -15 5 1 285.72 432.87 289.70 o -13 5 1 3707.40 3516.03 598.40 o -11 5 1 11740.06 10025.00 614.13 o -9 5 1 25.44 -180.49 129.96 o -7 5 1 8298.69 7674.43 542.84 o -5 5 1 359.98 83.38 89.53 o -3 5 1 25500.31 22689.08 648.76 o -1 5 1 88.96 117.46 56.19 o 1 5 1 9992.19 10365.62 328.05 o 3 5 1 21502.61 21458.67 623.11 o 5 5 1 32565.34 31934.62 1047.69 o 7 5 1 3129.13 3243.68 280.09 o 9 5 1 21.90 -77.21 175.32 o 11 5 1 9722.75 9344.82 794.86 o 13 5 1 9908.99 10777.67 899.11 o 15 5 1 272.92 328.24 320.59 o 17 5 1 109.58 147.44 350.56 o 19 5 1 323.45 326.30 415.39 o -20 6 1 189.55 435.71 442.22 o -18 6 1 101.60 448.28 353.23 o -16 6 1 268.46 551.30 359.00 o -14 6 1 12937.07 15170.62 2878.73 o -12 6 1 864.12 561.44 258.87 o -10 6 1 6914.39 6066.03 435.09 o -8 6 1 3423.88 2488.57 323.75 o -6 6 1 36319.42 29759.18 2306.69 o -4 6 1 8964.92 9556.32 311.83 o -2 6 1 34247.27 34248.00 880.09 o 0 6 1 17561.96 16770.36 450.72 o 2 6 1 84801.52 85824.84 2860.86 o 4 6 1 99.27 -68.65 110.07 o 6 6 1 6619.21 5811.04 482.22 o 8 6 1 28272.63 24859.53 3408.87 o 10 6 1 37339.71 37760.44 4291.57 o 12 6 1 494.09 329.99 269.16 o 14 6 1 1954.03 2415.69 1151.23 o 16 6 1 2455.65 2456.67 727.95 o 18 6 1 3062.21 3510.56 1240.04 o -19 7 1 693.71 901.14 614.07 o -17 7 1 689.78 941.34 414.52 o -15 7 1 121.29 319.14 336.04 o -13 7 1 459.23 461.32 471.80 o -11 7 1 5083.56 5589.98 634.05 o -9 7 1 923.88 956.61 251.75 o -7 7 1 10580.82 9436.17 427.51 o -5 7 1 2360.87 2633.46 152.56 o -3 7 1 16820.02 15308.23 423.98 o -1 7 1 2786.67 2613.22 127.78 o 1 7 1 61036.93 62013.21 1574.53 o 3 7 1 1047.70 1262.47 167.78 o 5 7 1 32814.39 31573.69 1287.66 o 7 7 1 3677.15 3593.26 303.19 o 9 7 1 8768.53 8927.02 981.37 o 11 7 1 1201.19 1171.13 327.70 o 13 7 1 2520.05 2842.50 602.35 o 15 7 1 32.26 33.76 355.12 o 17 7 1 759.18 1106.90 432.47 o 19 7 1 105.17 16.68 456.14 o -18 8 1 78.58 -175.72 596.61 o -16 8 1 520.10 746.83 757.95 o -14 8 1 72.66 -11.15 348.08 o -12 8 1 1326.35 1374.59 313.12 o -10 8 1 32.83 140.58 274.46 o -8 8 1 8129.48 8060.28 542.83 o -6 8 1 661.03 674.98 126.32 o -4 8 1 11492.51 10716.09 327.28 o -2 8 1 16.28 -132.96 92.94 o 0 8 1 19165.27 18833.64 516.72 o 2 8 1 2009.57 2134.01 108.05 o 4 8 1 6398.82 6099.59 262.14 o 6 8 1 12.54 -127.37 136.23 o 8 8 1 722.85 409.79 290.58 o 10 8 1 691.17 318.57 282.60 o 12 8 1 343.33 273.98 355.42 o 14 8 1 32.19 -120.48 377.65 o 16 8 1 4.15 118.81 358.55 o 18 8 1 334.31 -284.23 466.29 o -17 9 1 1524.51 2565.18 495.99 o -15 9 1 1890.66 1935.15 600.07 o -13 9 1 3185.62 3499.49 412.31 o -11 9 1 564.11 496.89 303.97 o -9 9 1 17057.75 16957.06 1973.09 o -7 9 1 5767.15 5553.63 448.03 o -5 9 1 10274.76 10856.54 342.18 o -3 9 1 154.78 -18.96 109.70 o -1 9 1 20880.26 19917.61 552.40 o 1 9 1 9538.43 9181.40 300.66 o 3 9 1 8245.81 7932.29 238.85 o 5 9 1 406.69 369.80 181.71 o 7 9 1 8703.27 8212.72 1116.39 o 9 9 1 1968.53 1954.77 353.80 o 11 9 1 3901.66 4206.94 929.22 o 13 9 1 97.07 430.09 394.13 o 15 9 1 2024.43 3355.69 1240.45 o 17 9 1 6.20 -503.95 449.51 o -18 10 1 254.01 263.10 502.64 o -16 10 1 5.76 930.19 457.28 o -14 10 1 306.78 396.82 408.18 o -12 10 1 1079.60 1044.33 402.93 o -10 10 1 4696.43 4528.42 483.29 o -8 10 1 331.44 237.92 301.34 o -6 10 1 6.74 -48.69 156.08 o -4 10 1 30507.31 31731.16 915.19 o -2 10 1 16088.11 15731.97 500.10 o 0 10 1 2362.80 2255.01 164.93 o 2 10 1 1419.79 1220.25 170.48 o 4 10 1 20703.40 20253.70 828.63 o 6 10 1 2602.42 2611.57 251.43 o 8 10 1 182.06 -161.65 333.14 o 10 10 1 798.77 758.81 352.93 o 12 10 1 3969.78 4648.17 1622.08 o 14 10 1 748.32 1407.32 470.35 o 16 10 1 157.67 -13.55 456.63 o -17 11 1 8.91 -255.68 509.24 o -15 11 1 2206.95 2540.28 618.16 o -13 11 1 2626.59 3533.11 521.87 o -11 11 1 2032.77 2458.52 443.39 o -9 11 1 1598.83 1954.88 425.28 o -7 11 1 24000.70 25561.40 1272.98 o -5 11 1 12435.04 12512.34 447.63 o -3 11 1 1717.85 1618.11 185.69 o 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