#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:17:27 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181157 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/36/2223699.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_2223699_Fobs loop_ _publ_author_name 'Zhang, Wen' 'Gao, Jin-Ping' 'Shi, Xue-Feng' 'Li, Da-Cheng' _publ_section_title ; [\m-4-Benzoyl-1-(1-oxido-2-naphthylcarbonyl)thiosemicarbazidato(4{-})]bis[pyridinecopper(II)] ; _journal_coeditor_code CV2616 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1363 _journal_volume 65 _journal_year 2009 _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 92.168 _cell_angle_gamma 90.000 _cell_length_a 12.7621 _cell_length_b 9.2609 _cell_length_c 21.6831 _exptl_crystal_F_000 1312.00 _reflns_d_resolution_high 0.8406 _cod_data_source_file cv2616Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 081112e in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 362.92 _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 1417.24 1469.33 55.82 o 4 0 0 22010.29 23230.74 251.89 o 6 0 0 10628.40 11289.11 186.37 o 8 0 0 528.48 570.47 78.30 o 10 0 0 829.95 980.06 176.52 o 12 0 0 1535.40 1773.66 121.75 o 14 0 0 23.19 104.33 93.98 o 1 1 0 5119.76 6188.82 132.28 o 2 1 0 12841.00 15176.55 428.56 o 3 1 0 1947.83 2129.23 80.36 o 4 1 0 2864.81 2900.87 54.97 o 5 1 0 6519.53 6876.05 107.28 o 6 1 0 33966.73 35247.88 477.65 o 7 1 0 114.00 165.64 38.70 o 8 1 0 33.14 2.47 23.48 o 9 1 0 4240.83 4258.50 100.78 o 10 1 0 3576.91 3562.63 133.79 o 11 1 0 223.73 113.49 46.07 o 12 1 0 1027.92 1168.21 84.90 o 13 1 0 89.25 190.38 63.74 o 14 1 0 843.08 1013.83 113.28 o 0 2 0 33863.86 36712.50 455.47 o 1 2 0 5166.11 5416.83 160.94 o 2 2 0 1880.66 1800.25 43.12 o 3 2 0 401.06 489.79 29.79 o 4 2 0 2250.79 2260.12 57.70 o 5 2 0 13032.86 13124.84 491.02 o 6 2 0 293.32 321.61 47.66 o 7 2 0 1157.66 1041.18 60.84 o 8 2 0 211.60 320.18 50.18 o 9 2 0 378.71 308.48 56.96 o 10 2 0 419.48 426.85 64.44 o 11 2 0 2053.05 1900.66 82.02 o 12 2 0 339.34 299.28 75.44 o 13 2 0 127.49 7.72 66.91 o 14 2 0 318.55 334.63 90.75 o 1 3 0 571.29 520.02 61.26 o 2 3 0 226.19 249.94 50.26 o 3 3 0 11.31 -13.18 16.73 o 4 3 0 1921.08 1918.22 60.12 o 5 3 0 3015.37 2738.74 76.45 o 6 3 0 4473.23 4858.57 245.31 o 7 3 0 194.02 118.18 39.00 o 8 3 0 4380.79 4183.21 112.59 o 9 3 0 2353.32 2158.09 89.88 o 10 3 0 177.27 155.26 53.92 o 11 3 0 122.52 86.23 55.53 o 12 3 0 482.51 577.78 151.24 o 13 3 0 6.22 -34.74 68.03 o 14 3 0 317.53 199.17 111.22 o 0 4 0 17.02 -2.47 30.30 o 1 4 0 1700.69 1628.61 65.49 o 2 4 0 2208.85 1952.83 75.17 o 3 4 0 1689.09 1748.08 82.02 o 4 4 0 77.74 82.07 31.69 o 5 4 0 962.11 987.94 61.29 o 6 4 0 974.88 1003.98 63.35 o 7 4 0 37.28 26.00 41.78 o 8 4 0 319.72 469.13 148.80 o 9 4 0 529.00 547.08 71.28 o 10 4 0 81.95 26.46 51.11 o 11 4 0 856.43 958.04 90.87 o 12 4 0 249.60 315.34 71.46 o 13 4 0 489.77 360.55 78.15 o 14 4 0 259.93 280.79 110.36 o 1 5 0 1.69 1.08 36.67 o 2 5 0 1784.64 1918.76 82.67 o 3 5 0 1444.02 1335.62 60.69 o 4 5 0 2.17 -46.63 40.75 o 5 5 0 535.66 522.46 55.73 o 6 5 0 298.02 329.72 51.05 o 7 5 0 4405.39 4248.09 320.67 o 8 5 0 2301.29 2321.82 96.87 o 9 5 0 1445.03 1521.24 92.39 o 10 5 0 249.13 144.25 68.99 o 11 5 0 352.64 352.15 77.30 o 12 5 0 430.20 532.73 87.96 o 13 5 0 25.31 -37.21 69.34 o 0 6 0 1332.50 1219.53 109.67 o 1 6 0 5134.80 5425.37 145.43 o 2 6 0 684.18 775.56 78.91 o 3 6 0 3086.07 3003.80 114.10 o 4 6 0 1.19 -14.92 44.36 o 5 6 0 26.11 -30.47 39.28 o 6 6 0 1236.22 1375.49 83.77 o 7 6 0 407.99 470.22 67.97 o 8 6 0 22.78 -53.17 46.94 o 9 6 0 928.24 1169.63 101.63 o 10 6 0 212.93 216.92 72.60 o 11 6 0 107.70 51.33 65.66 o 12 6 0 156.97 112.24 93.09 o 1 7 0 2959.60 2844.86 127.70 o 2 7 0 204.96 178.53 66.22 o 3 7 0 3405.17 3464.74 134.77 o 4 7 0 189.80 59.05 61.09 o 5 7 0 6.88 -84.87 56.58 o 6 7 0 3.39 68.19 51.22 o 7 7 0 2059.28 1855.63 93.75 o 8 7 0 318.11 280.63 71.20 o 9 7 0 1.41 -62.37 59.95 o 10 7 0 0.20 -10.44 65.05 o 11 7 0 163.72 71.61 73.25 o 0 8 0 464.58 457.61 120.54 o 1 8 0 1251.31 1352.75 116.90 o 2 8 0 925.56 1065.63 252.76 o 3 8 0 246.57 280.50 76.15 o 4 8 0 46.85 -1.51 108.10 o 5 8 0 0.35 2.25 66.64 o 6 8 0 535.45 502.01 98.99 o 7 8 0 21.36 -82.34 69.91 o 8 8 0 196.68 169.49 72.69 o 9 8 0 43.34 -81.77 70.76 o 10 8 0 23.67 -51.18 67.64 o 1 9 0 7.22 -37.42 65.91 o 2 9 0 6.95 -34.72 69.35 o 3 9 0 631.27 524.71 102.06 o 4 9 0 574.00 709.87 109.13 o 5 9 0 52.72 73.64 83.20 o 6 9 0 65.16 26.09 90.22 o 7 9 0 74.01 93.90 93.37 o 8 9 0 446.28 517.09 205.34 o 0 10 0 1.48 -9.55 119.55 o 1 10 0 118.05 13.86 80.52 o 2 10 0 342.17 143.30 87.94 o 3 10 0 10.26 -100.47 78.59 o 4 10 0 223.21 104.91 85.82 o 5 10 0 207.82 165.19 102.14 o 6 10 0 125.13 -19.51 89.37 o -13 0 1 396.37 325.35 102.09 o -11 0 1 244.62 120.25 69.94 o -9 0 1 992.03 1082.37 63.14 o -7 0 1 8195.99 8297.02 169.65 o -5 0 1 5387.36 5490.31 114.74 o -3 0 1 13011.73 13655.56 225.43 o -1 0 1 44114.85 51740.89 639.24 o 1 0 1 8030.92 10167.51 196.53 o 3 0 1 57940.27 64027.90 531.17 o 5 0 1 12.50 -16.14 22.84 o 7 0 1 5105.63 5129.61 158.00 o 9 0 1 273.52 347.98 73.04 o 11 0 1 36.27 71.29 64.87 o 13 0 1 37.09 -32.63 81.49 o 15 0 1 138.00 62.24 136.18 o -15 1 1 1.46 5.76 151.16 o -14 1 1 55.73 180.61 106.02 o -13 1 1 2014.94 2249.03 99.92 o -12 1 1 455.43 500.07 69.02 o -11 1 1 1645.99 1457.01 76.84 o -10 1 1 1609.26 1544.20 94.32 o -9 1 1 2045.76 1898.14 143.72 o -8 1 1 1717.87 1533.49 50.76 o -7 1 1 875.62 798.67 58.35 o -6 1 1 13296.24 13108.93 407.23 o -5 1 1 67.27 66.75 17.27 o -4 1 1 1242.62 1276.02 30.22 o -3 1 1 4187.23 4270.32 50.49 o -2 1 1 5981.62 7643.68 229.76 o -1 1 1 20738.56 23409.61 241.24 o 0 1 1 5265.21 5431.92 68.54 o 1 1 1 3813.80 4490.71 217.84 o 2 1 1 4061.07 4181.14 58.80 o 3 1 1 9466.33 10175.86 112.31 o 4 1 1 404.45 456.24 45.59 o 5 1 1 2575.82 2525.97 87.13 o 6 1 1 6171.22 7201.56 761.81 o 7 1 1 22.86 22.80 29.97 o 8 1 1 178.94 205.46 37.14 o 9 1 1 6618.79 6747.85 122.39 o 10 1 1 1698.46 1670.72 71.97 o 11 1 1 38.71 4.14 44.77 o 12 1 1 244.23 263.19 61.11 o 13 1 1 3000.10 3179.16 132.19 o 14 1 1 372.23 304.07 110.11 o 15 1 1 0.95 -101.60 137.66 o -14 2 1 1097.03 1386.01 151.44 o -13 2 1 196.21 104.03 64.31 o -12 2 1 474.41 507.47 69.31 o -11 2 1 119.46 73.07 56.68 o -10 2 1 12.57 -10.45 44.84 o -9 2 1 1836.71 1885.50 86.18 o -8 2 1 6719.90 6454.07 161.87 o -7 2 1 2661.44 2293.70 51.06 o -6 2 1 77.26 77.97 18.60 o -5 2 1 698.93 595.42 50.06 o -4 2 1 1160.05 1092.18 54.09 o -3 2 1 11547.20 12518.94 119.45 o -2 2 1 441.84 516.03 24.33 o -1 2 1 1803.53 1929.73 92.26 o 0 2 1 6711.22 7565.91 574.77 o 1 2 1 2160.62 2183.11 56.18 o 2 2 1 1142.19 1263.59 84.55 o 3 2 1 6736.58 7158.83 118.92 o 4 2 1 1207.70 1027.94 42.09 o 5 2 1 9919.79 9576.67 400.84 o 6 2 1 1024.57 1000.01 56.15 o 7 2 1 2835.02 2840.57 83.95 o 8 2 1 8680.69 8174.92 329.94 o 9 2 1 924.53 911.40 102.53 o 10 2 1 29.64 -31.36 41.11 o 11 2 1 1.15 60.25 56.71 o 12 2 1 821.19 936.07 96.45 o 13 2 1 12.52 41.75 71.39 o 14 2 1 1200.48 1275.53 122.23 o -14 3 1 135.39 142.51 107.79 o -13 3 1 87.37 97.70 74.53 o -12 3 1 2474.31 2449.06 114.97 o -11 3 1 1188.92 1239.56 97.84 o -10 3 1 566.53 487.71 69.79 o -9 3 1 122.85 169.89 50.74 o -8 3 1 3185.86 3191.87 99.78 o -7 3 1 17.63 -24.31 40.20 o -6 3 1 5973.06 5211.77 387.75 o -5 3 1 1611.60 2092.74 110.69 o -4 3 1 624.40 758.46 52.24 o -3 3 1 1546.16 1526.31 51.77 o -2 3 1 16237.17 16877.70 285.60 o -1 3 1 1121.08 1149.78 39.57 o 0 3 1 4228.96 4980.49 172.32 o 1 3 1 3436.66 3781.21 123.25 o 2 3 1 2640.47 2648.47 60.81 o 3 3 1 115.17 102.59 23.38 o 4 3 1 382.50 485.84 58.51 o 5 3 1 691.02 745.68 65.73 o 6 3 1 4639.43 4868.90 107.26 o 7 3 1 807.87 852.40 82.57 o 8 3 1 1160.61 1242.35 76.22 o 9 3 1 278.33 210.02 54.36 o 10 3 1 383.24 381.82 63.98 o 11 3 1 852.07 941.45 91.73 o 12 3 1 567.05 537.00 155.95 o 13 3 1 106.99 -44.43 66.13 o 14 3 1 865.47 921.49 124.51 o -14 4 1 64.69 92.67 104.85 o -13 4 1 124.89 94.16 103.18 o -12 4 1 406.20 476.21 80.75 o -11 4 1 89.99 20.08 64.97 o -10 4 1 667.31 766.87 78.67 o -9 4 1 3028.62 2995.41 128.79 o -8 4 1 1927.17 1940.68 174.17 o -7 4 1 48.68 -9.71 36.28 o -6 4 1 1284.88 1217.57 66.98 o -5 4 1 8313.82 8530.93 335.81 o -4 4 1 2416.75 2567.58 117.89 o -3 4 1 4199.18 4361.32 89.78 o -2 4 1 1541.09 1562.02 54.62 o -1 4 1 1235.75 1357.69 75.09 o 0 4 1 304.27 400.51 69.49 o 1 4 1 3788.02 3787.85 142.11 o 2 4 1 574.86 615.68 74.18 o 3 4 1 841.03 872.24 46.38 o 4 4 1 56.79 91.27 21.80 o 5 4 1 190.01 154.79 39.99 o 6 4 1 1111.51 1173.26 62.16 o 7 4 1 1087.95 1316.05 85.67 o 8 4 1 3866.50 3808.27 115.78 o 9 4 1 620.04 685.37 74.93 o 10 4 1 381.13 436.26 72.76 o 11 4 1 108.33 107.96 60.52 o 12 4 1 250.11 179.78 67.39 o 13 4 1 165.77 151.64 69.76 o 14 4 1 257.87 300.37 75.73 o -13 5 1 1.32 -7.76 97.58 o -12 5 1 401.73 505.97 87.21 o -11 5 1 325.85 381.02 79.15 o -10 5 1 78.15 45.00 70.12 o -9 5 1 1392.09 1354.59 151.80 o -8 5 1 25.34 53.21 55.14 o -7 5 1 3.89 -29.04 42.31 o -6 5 1 1.27 -47.57 36.49 o -5 5 1 427.02 372.05 52.01 o -4 5 1 1907.20 1571.67 92.32 o -3 5 1 993.50 930.40 64.82 o -2 5 1 1083.41 1114.23 103.16 o -1 5 1 1.71 -41.50 31.11 o 0 5 1 3608.06 3595.51 106.98 o 1 5 1 8.44 -34.19 33.00 o 2 5 1 17.05 22.52 61.50 o 3 5 1 63.26 23.84 38.94 o 4 5 1 877.27 857.04 63.05 o 5 5 1 2075.14 1995.18 76.70 o 6 5 1 109.19 69.03 42.35 o 7 5 1 486.98 607.80 96.99 o 8 5 1 2498.14 2306.09 98.60 o 9 5 1 675.60 772.89 87.35 o 10 5 1 901.67 925.35 90.85 o 11 5 1 574.51 688.14 88.68 o 12 5 1 1284.57 1493.53 116.27 o 13 5 1 107.13 42.65 76.13 o -12 6 1 45.72 27.54 74.22 o -11 6 1 47.75 66.02 69.96 o -10 6 1 726.10 892.72 96.04 o -9 6 1 745.06 637.62 81.14 o -8 6 1 1.68 -59.85 47.29 o -7 6 1 434.82 466.12 100.47 o -6 6 1 2325.88 2269.92 91.74 o -5 6 1 37.82 -6.93 40.47 o -4 6 1 609.43 621.35 65.93 o -3 6 1 1320.01 1295.88 163.52 o -2 6 1 245.30 140.65 69.65 o -1 6 1 340.85 459.04 66.08 o 0 6 1 517.62 703.17 148.61 o 1 6 1 828.21 1056.77 85.97 o 2 6 1 4756.91 4769.52 140.30 o 3 6 1 1846.06 1754.72 94.63 o 4 6 1 835.58 955.95 92.21 o 5 6 1 3.55 16.45 40.62 o 6 6 1 6072.81 5778.46 204.68 o 7 6 1 231.00 126.89 59.44 o 8 6 1 594.64 532.74 74.34 o 9 6 1 1588.13 1584.67 180.23 o 10 6 1 883.69 1116.45 131.22 o 11 6 1 149.03 119.15 72.79 o 12 6 1 664.60 694.31 102.80 o -11 7 1 120.35 -69.04 71.82 o -10 7 1 124.01 -33.62 68.67 o -9 7 1 25.13 -15.28 64.50 o -8 7 1 449.36 443.88 80.44 o -7 7 1 98.35 95.78 56.30 o -6 7 1 401.31 344.60 64.37 o -5 7 1 11.55 -49.39 41.11 o -4 7 1 1756.24 1738.49 103.02 o -3 7 1 204.71 149.67 64.69 o -2 7 1 386.15 349.88 72.04 o -1 7 1 128.98 139.51 63.49 o 0 7 1 11255.99 10905.87 225.95 o 1 7 1 1733.65 1617.68 100.96 o 2 7 1 5.65 -77.11 51.41 o 3 7 1 206.36 212.48 66.02 o 4 7 1 990.52 917.56 102.11 o 5 7 1 21.98 -5.45 61.05 o 6 7 1 805.77 866.36 106.05 o 7 7 1 1023.94 1298.02 99.80 o 8 7 1 178.39 234.25 67.64 o 9 7 1 6.55 -7.43 64.46 o 10 7 1 330.33 324.15 80.03 o 11 7 1 60.33 -51.20 68.26 o -10 8 1 138.66 75.10 79.34 o -9 8 1 372.15 355.28 83.83 o -8 8 1 48.99 5.20 67.88 o -7 8 1 10.79 -20.05 78.78 o -6 8 1 41.72 37.38 74.97 o -5 8 1 1994.53 1963.48 118.39 o -4 8 1 886.34 870.25 257.21 o -3 8 1 71.46 18.78 66.55 o -2 8 1 48.22 66.95 73.03 o -1 8 1 434.71 515.37 86.57 o 0 8 1 123.35 198.91 123.34 o 1 8 1 2002.64 1877.01 111.72 o 2 8 1 1351.48 1599.93 131.46 o 3 8 1 0.39 -17.16 68.91 o 4 8 1 532.18 492.18 96.19 o 5 8 1 1201.26 1270.93 125.09 o 6 8 1 1015.15 1008.32 122.51 o 7 8 1 97.25 -92.81 93.94 o 8 8 1 36.72 28.92 85.13 o 9 8 1 3.34 0.85 66.66 o 10 8 1 41.98 -20.38 73.79 o -8 9 1 8.87 -133.99 89.32 o -7 9 1 22.72 35.68 83.74 o -6 9 1 43.46 -43.05 75.55 o -5 9 1 625.37 949.19 232.18 o -4 9 1 15.85 -25.19 77.40 o -3 9 1 289.84 241.59 91.10 o -2 9 1 265.87 237.81 90.91 o -1 9 1 142.38 80.99 78.88 o 0 9 1 50.24 -7.03 72.43 o 1 9 1 820.61 1077.14 123.25 o 2 9 1 532.95 475.65 169.77 o 3 9 1 352.82 342.87 92.35 o 4 9 1 2.71 18.21 77.37 o 5 9 1 1114.57 1508.57 344.40 o 6 9 1 2.58 -41.40 81.49 o 7 9 1 179.44 217.37 103.17 o 8 9 1 0.51 -47.91 89.37 o -6 10 1 216.33 134.31 107.66 o -5 10 1 169.23 266.71 99.32 o -4 10 1 69.95 18.17 86.86 o -3 10 1 18.70 -75.11 84.07 o -2 10 1 29.68 -65.73 86.44 o -1 10 1 3.90 -18.84 74.05 o 0 10 1 0.34 5.26 79.48 o 1 10 1 219.75 92.50 90.10 o 2 10 1 0.09 -67.29 82.20 o 3 10 1 85.13 65.14 89.36 o 4 10 1 71.15 47.18 88.01 o 5 10 1 55.35 30.75 88.39 o 6 10 1 0.19 -4.01 95.65 o 0 11 1 125.36 80.93 96.41 o -14 0 2 1703.87 2190.74 252.93 o -12 0 2 15.55 -81.34 127.29 o -10 0 2 15.85 -69.29 52.00 o -8 0 2 3477.01 3341.07 86.12 o -6 0 2 1875.41 1863.87 72.81 o -4 0 2 6187.90 5942.87 236.55 o -2 0 2 2.66 64.96 22.15 o 2 0 2 232.30 333.93 21.12 o 4 0 2 2576.02 2517.51 65.22 o 6 0 2 10226.04 11153.83 182.47 o 8 0 2 5186.58 4610.79 130.51 o 10 0 2 18.20 43.17 61.16 o 12 0 2 62.49 -63.77 66.95 o 14 0 2 147.48 61.26 137.66 o -15 1 2 26.49 -88.10 149.19 o -14 1 2 1478.98 2080.52 174.41 o -13 1 2 15.90 5.52 72.48 o -12 1 2 169.01 202.41 78.43 o -11 1 2 21.43 -32.16 43.26 o -10 1 2 384.60 366.50 44.98 o -9 1 2 1860.27 1698.83 183.73 o -8 1 2 106.86 78.48 29.54 o -7 1 2 721.64 696.37 81.50 o -6 1 2 1740.24 1537.77 121.55 o -5 1 2 3281.98 3304.38 55.79 o -4 1 2 1650.42 1610.84 34.98 o -3 1 2 3807.03 4144.16 69.70 o -2 1 2 6347.03 6949.87 84.30 o -1 1 2 86.47 121.14 25.64 o 0 1 2 11.35 112.81 27.58 o 1 1 2 17021.21 19758.22 239.50 o 2 1 2 1674.67 2313.48 41.14 o 3 1 2 111.58 95.88 13.22 o 4 1 2 1742.02 1791.64 70.53 o 5 1 2 3289.39 3221.01 156.63 o 6 1 2 26298.24 28453.49 276.04 o 7 1 2 934.86 936.76 46.02 o 8 1 2 192.78 151.58 36.76 o 9 1 2 759.93 998.23 122.53 o 10 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