#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/80/2228048.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2228048_Fobs loop_ _publ_author_name 'Zhang, Xiu-Qing' 'Li, Chun-Ying' 'Bian, He-Dong' 'Yu, Qing' 'Liang, Hong' _publ_section_title ; Bis(N'-benzoylpyridine-4-carbohydrazide)(1,10-phenanthroline)copper(II) dinitrate ; _journal_coeditor_code VM2045 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1360 _journal_volume 66 _journal_year 2010 _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 130.827 _cell_angle_gamma 90.000 _cell_length_a 25.1264 _cell_length_b 12.5304 _cell_length_c 16.4417 _exptl_crystal_F_000 1748.00 _reflns_d_resolution_high 0.8052 _[local]_cod_data_source_file vm2045Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 51007C in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 336.84 _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 36366.25 36905.65 711.88 o 4 0 0 15566.36 15341.18 301.64 o 6 0 0 98537.59 98033.49 1245.64 o 8 0 0 149.59 85.06 25.00 o 10 0 0 7788.71 7909.12 171.78 o 12 0 0 8999.58 9007.34 226.64 o 14 0 0 136.48 106.79 43.42 o 16 0 0 1274.41 1417.50 106.69 o 18 0 0 636.10 647.07 63.03 o 20 0 0 254.71 462.25 82.70 o 1 1 0 1954.17 2082.42 41.35 o 3 1 0 4.67 5.58 8.71 o 5 1 0 20373.50 22533.31 213.48 o 7 1 0 25355.03 26372.23 312.22 o 9 1 0 6244.00 6766.83 139.38 o 11 1 0 395.96 444.36 28.61 o 13 1 0 868.82 889.12 51.52 o 15 1 0 24.07 -19.23 29.92 o 17 1 0 101.35 96.69 33.30 o 19 1 0 117.29 151.65 41.44 o 21 1 0 365.35 356.82 76.77 o 23 1 0 19.87 16.16 55.18 o 0 2 0 5155.46 4171.76 92.30 o 2 2 0 412.95 347.59 19.50 o 4 2 0 5998.13 6731.21 96.03 o 6 2 0 1353.52 1146.15 31.72 o 8 2 0 55.59 49.00 16.87 o 10 2 0 890.92 688.52 33.19 o 12 2 0 2044.13 2056.03 51.04 o 14 2 0 102.37 91.36 29.95 o 16 2 0 588.50 642.58 49.16 o 18 2 0 457.39 389.07 103.92 o 20 2 0 300.42 287.55 57.59 o 22 2 0 27.00 -26.52 60.73 o 1 3 0 5311.44 5501.18 72.62 o 3 3 0 7030.10 7733.52 89.04 o 5 3 0 2291.87 2015.65 42.01 o 7 3 0 590.07 567.95 24.37 o 9 3 0 2488.24 2476.50 46.92 o 11 3 0 2139.02 1919.14 46.67 o 13 3 0 474.80 418.46 33.49 o 15 3 0 74.92 106.73 36.01 o 17 3 0 252.93 374.50 80.05 o 19 3 0 924.95 888.06 74.41 o 21 3 0 84.49 21.85 71.84 o 23 3 0 5.46 83.71 65.91 o 0 4 0 2217.60 2125.15 75.63 o 2 4 0 2673.81 2614.81 44.70 o 4 4 0 1223.51 1299.91 34.85 o 6 4 0 43.01 47.32 14.21 o 8 4 0 13.26 -1.96 16.19 o 10 4 0 306.01 337.73 43.87 o 12 4 0 202.63 173.19 27.24 o 14 4 0 819.45 703.80 49.02 o 16 4 0 21.63 0.71 47.04 o 18 4 0 442.73 341.11 58.69 o 20 4 0 12.61 8.30 48.93 o 22 4 0 1.54 -101.33 101.33 o 1 5 0 4392.76 4438.98 69.92 o 3 5 0 19.33 133.92 16.73 o 5 5 0 3930.65 4159.60 63.78 o 7 5 0 15421.13 15629.43 174.22 o 9 5 0 15172.90 15816.28 208.55 o 11 5 0 9799.41 9848.10 144.37 o 13 5 0 1219.49 1125.51 76.08 o 15 5 0 2743.07 2725.61 104.69 o 17 5 0 3109.36 3151.02 111.96 o 19 5 0 462.13 338.99 127.84 o 21 5 0 107.68 79.15 108.59 o 0 6 0 3467.32 3091.70 71.63 o 2 6 0 2148.10 1816.22 44.08 o 4 6 0 114.97 102.46 19.49 o 6 6 0 1607.46 1603.69 43.43 o 8 6 0 3716.67 3838.63 68.40 o 10 6 0 289.37 304.32 32.71 o 12 6 0 968.02 996.03 73.50 o 14 6 0 10.44 -15.77 45.21 o 16 6 0 123.90 106.05 67.68 o 18 6 0 433.92 306.79 89.96 o 20 6 0 4.81 -47.06 47.06 o 1 7 0 7526.39 7651.59 110.24 o 3 7 0 2292.50 2340.82 51.15 o 5 7 0 619.90 593.97 32.30 o 7 7 0 735.58 651.67 37.67 o 9 7 0 1226.61 1133.99 64.02 o 11 7 0 790.66 907.35 57.59 o 13 7 0 9.45 41.87 60.29 o 15 7 0 89.99 -39.24 48.78 o 17 7 0 110.35 97.23 54.47 o 19 7 0 85.75 7.46 48.84 o 21 7 0 67.88 27.84 53.14 o 0 8 0 4592.49 4935.44 152.40 o 2 8 0 7113.42 7074.49 100.54 o 4 8 0 1552.09 1554.42 47.83 o 6 8 0 558.01 590.55 34.95 o 8 8 0 7159.14 7124.38 132.52 o 10 8 0 2479.94 2492.38 82.84 o 12 8 0 202.50 210.84 53.95 o 14 8 0 103.97 103.38 51.64 o 16 8 0 35.51 -24.62 63.45 o 18 8 0 544.04 666.41 73.20 o 20 8 0 324.12 319.47 65.47 o 1 9 0 1520.84 1519.60 45.73 o 3 9 0 793.96 767.76 40.42 o 5 9 0 1239.46 1391.96 50.07 o 7 9 0 158.34 194.22 40.78 o 9 9 0 27.56 30.22 38.89 o 11 9 0 12.46 29.59 45.52 o 13 9 0 455.61 502.84 64.93 o 15 9 0 233.59 128.77 63.26 o 17 9 0 35.59 53.93 54.93 o 19 9 0 175.75 113.06 59.68 o 0 10 0 3881.89 3984.11 104.45 o 2 10 0 14212.38 14328.59 154.89 o 4 10 0 6160.86 6488.64 126.48 o 6 10 0 171.85 114.42 40.11 o 8 10 0 5600.23 5615.91 165.60 o 10 10 0 1045.02 1015.94 76.05 o 12 10 0 23.09 26.41 48.59 o 14 10 0 512.81 552.00 70.77 o 16 10 0 441.37 416.26 68.91 o 18 10 0 4.42 -53.44 53.44 o 1 11 0 543.05 627.60 40.50 o 3 11 0 363.61 291.40 41.58 o 5 11 0 3.27 10.89 35.23 o 7 11 0 319.20 316.73 46.35 o 9 11 0 534.44 643.67 71.07 o 11 11 0 538.86 490.99 66.80 o 13 11 0 488.75 425.48 68.92 o 15 11 0 59.94 57.73 69.63 o 0 12 0 545.68 546.75 59.86 o 2 12 0 1535.58 1449.41 68.96 o 4 12 0 52.69 52.39 37.37 o 6 12 0 623.78 709.24 55.20 o 8 12 0 52.51 68.14 82.45 o 10 12 0 622.62 639.47 73.25 o 12 12 0 2.26 -48.45 48.45 o 14 12 0 3.10 -49.98 49.98 o 1 13 0 95.52 112.86 41.57 o 3 13 0 561.93 634.08 130.18 o 5 13 0 20.70 -28.82 42.35 o 7 13 0 333.90 355.88 62.16 o 9 13 0 524.07 492.28 68.12 o 11 13 0 115.19 136.31 60.35 o 0 14 0 0.92 -45.71 68.18 o 2 14 0 5.25 -36.17 36.17 o 4 14 0 0.13 -62.00 62.00 o 6 14 0 12.73 84.09 76.77 o 8 14 0 3.47 -46.32 46.32 o 10 14 0 6.49 -50.75 50.75 o 1 15 0 1150.38 1254.47 99.54 o 3 15 0 791.54 752.28 112.50 o 5 15 0 211.86 195.84 83.33 o -23 1 1 12.87 38.26 60.48 o -21 1 1 530.83 587.68 62.95 o -19 1 1 1076.15 1051.59 57.13 o -17 1 1 424.42 359.01 37.40 o -15 1 1 707.23 831.45 41.86 o -13 1 1 674.59 679.94 34.88 o -11 1 1 319.73 236.90 23.84 o -9 1 1 1898.10 1735.69 38.28 o -7 1 1 2605.96 2754.64 44.09 o -5 1 1 3519.73 3967.21 58.98 o -3 1 1 44608.39 46367.82 964.09 o -1 1 1 99195.25 86335.99 1967.25 o 1 1 1 2031.25 2318.59 41.21 o 3 1 1 1056.37 889.69 24.69 o 5 1 1 43575.28 46465.49 441.11 o 7 1 1 7304.73 7488.50 88.93 o 9 1 1 7223.96 7738.47 101.78 o 11 1 1 782.42 813.94 39.38 o 13 1 1 302.00 384.78 42.39 o 15 1 1 677.49 791.75 45.57 o 17 1 1 515.54 543.58 42.70 o 19 1 1 6.81 -16.42 64.96 o 21 1 1 24.81 148.23 62.88 o -24 2 1 82.93 85.99 65.91 o -22 2 1 241.46 114.27 68.69 o -20 2 1 1100.88 1234.93 72.06 o -18 2 1 376.98 368.03 42.02 o -16 2 1 1122.01 1122.06 56.48 o -14 2 1 13.12 -13.89 25.87 o -12 2 1 718.79 582.79 32.82 o -10 2 1 3701.00 3418.80 55.05 o -8 2 1 1652.06 1538.21 51.12 o -6 2 1 308.60 348.07 21.83 o -4 2 1 65786.32 66814.34 963.68 o -2 2 1 169.79 263.01 16.54 o 0 2 1 6214.23 6607.19 98.35 o 2 2 1 2481.34 2410.51 39.75 o 4 2 1 1516.73 1680.94 46.53 o 6 2 1 5065.24 4810.81 63.44 o 8 2 1 14480.03 15039.14 157.82 o 10 2 1 26.25 32.40 24.31 o 12 2 1 117.11 83.67 27.81 o 14 2 1 46.17 27.68 29.10 o 16 2 1 267.88 397.20 58.31 o 18 2 1 40.28 -2.89 58.08 o 20 2 1 64.37 -29.45 76.64 o 22 2 1 10.11 -55.68 55.68 o -23 3 1 141.20 111.18 49.96 o -21 3 1 52.06 2.79 49.22 o -19 3 1 3.09 -58.52 58.52 o -17 3 1 345.90 308.01 40.01 o -15 3 1 552.19 601.73 46.58 o -13 3 1 519.29 577.77 47.97 o -11 3 1 235.44 306.53 24.38 o -9 3 1 1024.85 957.17 37.72 o -7 3 1 9123.23 8657.56 104.11 o -5 3 1 370.09 443.19 40.97 o -3 3 1 15561.43 15689.51 191.89 o -1 3 1 12319.77 11796.23 227.39 o 1 3 1 9696.29 9524.68 136.80 o 3 3 1 1277.62 1142.73 41.92 o 5 3 1 3052.68 3022.77 43.42 o 7 3 1 4648.90 4675.23 65.02 o 9 3 1 2124.04 1956.06 45.05 o 11 3 1 1431.15 1571.01 47.42 o 13 3 1 2354.56 2413.34 59.07 o 15 3 1 798.16 874.65 70.08 o 17 3 1 242.25 271.18 58.26 o 19 3 1 266.23 196.70 55.61 o 21 3 1 31.55 18.11 121.09 o -22 4 1 181.87 192.14 122.79 o -20 4 1 69.56 71.67 57.26 o -18 4 1 70.07 38.85 53.54 o -16 4 1 1005.98 1034.34 57.71 o -14 4 1 8272.22 8205.21 131.98 o -12 4 1 3631.85 3608.19 78.92 o -10 4 1 20199.04 20197.37 190.46 o -8 4 1 8749.58 8789.89 102.03 o -6 4 1 138.71 104.61 17.81 o -4 4 1 5086.89 5011.48 68.50 o -2 4 1 12866.58 11464.41 197.77 o 0 4 1 44.17 25.28 16.35 o 2 4 1 109.95 77.95 19.24 o 4 4 1 1438.25 1486.75 29.95 o 6 4 1 16615.13 15971.25 151.54 o 8 4 1 885.08 982.93 34.60 o 10 4 1 3242.11 3157.25 59.05 o 12 4 1 3754.67 3607.35 98.61 o 14 4 1 4466.53 4229.37 121.81 o 16 4 1 5403.96 5424.69 226.08 o 18 4 1 1211.92 1134.28 116.42 o 20 4 1 15.00 -14.35 63.89 o -23 5 1 13.24 -27.46 83.78 o -21 5 1 1.24 -34.62 44.60 o -19 5 1 864.97 841.61 74.92 o -17 5 1 0.87 -3.26 49.58 o -15 5 1 453.87 424.44 44.10 o -13 5 1 25.98 -25.06 30.61 o -11 5 1 1321.44 1322.93 51.24 o -9 5 1 420.20 477.15 30.54 o -7 5 1 603.59 645.37 32.84 o -5 5 1 488.37 587.64 31.02 o -3 5 1 600.53 736.47 36.24 o -1 5 1 749.72 661.21 30.25 o 1 5 1 0.48 44.03 16.68 o 3 5 1 2589.77 2738.71 47.49 o 5 5 1 5274.17 5224.50 95.90 o 7 5 1 274.81 285.86 23.27 o 9 5 1 51.99 38.44 23.00 o 11 5 1 21.62 -0.13 44.06 o 13 5 1 24.72 31.58 55.05 o 15 5 1 1510.46 1584.56 85.67 o 17 5 1 236.12 195.57 55.18 o 19 5 1 102.28 40.11 51.76 o 21 5 1 9.53 23.43 55.38 o -22 6 1 145.32 169.66 58.03 o -20 6 1 108.30 66.79 70.39 o -18 6 1 2434.32 2296.24 120.33 o -16 6 1 125.07 139.98 50.09 o -14 6 1 14.14 -9.81 45.52 o -12 6 1 11753.68 11908.35 153.73 o -10 6 1 3800.05 3860.88 73.26 o -8 6 1 245.59 258.90 26.48 o -6 6 1 6461.48 6600.50 94.93 o -4 6 1 120.87 68.93 18.52 o -2 6 1 7094.04 6449.60 85.19 o 0 6 1 5756.17 5793.08 117.16 o 2 6 1 1621.14 1591.46 39.51 o 4 6 1 381.81 374.99 23.03 o 6 6 1 1150.95 985.94 89.97 o 8 6 1 3624.43 3402.41 65.65 o 10 6 1 492.84 521.71 159.91 o 12 6 1 62.49 -7.65 48.65 o 14 6 1 2248.65 2180.61 95.86 o 16 6 1 100.21 103.66 72.60 o 18 6 1 128.43 77.86 51.83 o 20 6 1 206.84 111.76 60.06 o -21 7 1 70.87 17.61 51.77 o -19 7 1 253.51 289.95 91.92 o -17 7 1 267.90 200.99 56.42 o -15 7 1 462.72 508.11 63.19 o -13 7 1 1400.27 1385.41 73.92 o -11 7 1 4114.26 4100.29 79.75 o -9 7 1 3158.23 3129.32 89.28 o -7 7 1 40.28 48.05 23.55 o -5 7 1 2578.01 2628.89 55.87 o -3 7 1 9049.46 9427.98 142.84 o -1 7 1 5958.44 5543.40 87.92 o 1 7 1 5585.92 5773.50 91.65 o 3 7 1 5938.54 5741.05 83.17 o 5 7 1 3832.13 3741.51 65.67 o 7 7 1 4487.63 4120.54 94.95 o 9 7 1 249.99 206.31 41.06 o 11 7 1 64.46 -2.34 46.43 o 13 7 1 561.58 562.05 64.26 o 15 7 1 306.59 289.74 60.00 o 17 7 1 555.74 465.29 66.82 o 19 7 1 20.94 -47.43 47.43 o -20 8 1 81.95 54.95 78.09 o -18 8 1 425.48 386.67 64.84 o -16 8 1 19.88 4.50 50.61 o -14 8 1 89.98 71.46 49.68 o -12 8 1 181.82 124.51 50.38 o -10 8 1 124.46 184.61 41.40 o -8 8 1 161.18 195.48 29.63 o -6 8 1 1330.65 1311.93 47.87 o -4 8 1 27.84 16.13 19.08 o -2 8 1 65.93 30.80 21.08 o 0 8 1 3883.11 3842.36 75.66 o 2 8 1 92.37 85.00 23.37 o 4 8 1 26.29 -12.33 21.86 o 6 8 1 68.68 75.26 35.38 o 8 8 1 2079.62 2272.13 79.54 o 10 8 1 27.80 -5.22 45.91 o 12 8 1 203.14 224.33 53.98 o 14 8 1 2.52 27.97 54.36 o 16 8 1 11.33 3.48 50.68 o 18 8 1 7.94 -51.83 51.83 o -19 9 1 54.12 7.59 52.59 o -17 9 1 591.07 577.40 70.73 o -15 9 1 6.69 -23.92 47.47 o -13 9 1 143.29 122.06 50.05 o -11 9 1 1422.02 1403.73 70.01 o -9 9 1 473.18 519.71 49.34 o -7 9 1 22.58 17.48 26.80 o -5 9 1 2799.37 2829.27 55.45 o -3 9 1 4802.79 4774.46 71.99 o -1 9 1 4586.53 4565.36 75.73 o 1 9 1 22206.70 22271.00 249.99 o 3 9 1 4126.59 4368.31 77.57 o 5 9 1 1594.52 1725.17 79.44 o 7 9 1 11667.21 11831.43 188.30 o 9 9 1 483.30 600.02 64.42 o 11 9 1 384.96 379.77 97.92 o 13 9 1 134.05 85.95 52.39 o 15 9 1 63.93 47.33 51.98 o 17 9 1 97.39 103.17 55.15 o -18 10 1 13.09 -51.93 51.93 o -16 10 1 53.03 14.55 51.02 o -14 10 1 19.52 -29.16 46.61 o -12 10 1 47.21 47.15 46.94 o -10 10 1 216.97 222.52 43.21 o -8 10 1 294.09 281.52 42.32 o -6 10 1 231.37 158.57 42.29 o -4 10 1 582.94 648.50 36.77 o -2 10 1 1115.22 1101.01 43.00 o 0 10 1 922.52 968.13 46.34 o 2 10 1 5199.08 5131.47 220.85 o 4 10 1 35.93 42.49 36.20 o 6 10 1 336.10 364.84 46.11 o 8 10 1 79.98 58.38 48.57 o 10 10 1 133.33 73.01 64.39 o 12 10 1 418.19 376.56 63.57 o 14 10 1 63.89 29.55 52.98 o 16 10 1 15.56 -49.26 49.26 o -17 11 1 221.69 231.52 63.98 o -15 11 1 264.46 289.14 61.47 o -13 11 1 653.79 689.78 72.25 o -11 11 1 3275.92 3109.67 124.81 o -9 11 1 336.35 361.65 47.27 o -7 11 1 166.45 188.67 41.13 o -5 11 1 915.97 1156.38 64.25 o -3 11 1 7.21 -21.23 25.23 o -1 11 1 1312.84 1335.56 54.33 o 1 11 1 1169.25 1254.42 57.70 o 3 11 1 564.66 660.63 85.18 o 5 11 1 1067.86 1153.17 77.72 o 7 11 1 329.38 324.83 57.81 o 9 11 1 128.90 99.44 118.56 o 11 11 1 143.64 54.67 114.33 o 13 11 1 782.31 793.64 80.78 o 15 11 1 541.44 557.14 73.90 o -14 12 1 494.61 450.12 106.38 o -12 12 1 463.74 416.39 68.46 o -10 12 1 508.64 537.29 67.41 o -8 12 1 1736.80 1844.89 78.67 o -6 12 1 1300.59 1393.73 70.52 o -4 12 1 3951.38 4240.00 105.16 o -2 12 1 2180.41 2278.84 102.40 o 0 12 1 187.20 193.41 30.34 o 2 12 1 33.23 -15.71 33.95 o 4 12 1 758.05 965.06 74.19 o 6 12 1 2541.10 2518.27 102.54 o 8 12 1 710.04 854.54 122.35 o 10 12 1 659.72 598.23 72.84 o 12 12 1 847.82 797.52 80.54 o -13 13 1 5.26 -47.68 47.68 o -11 13 1 200.83 112.65 54.03 o -9 13 1 65.97 3.06 45.86 o -7 13 1 3.52 -52.62 52.62 o -5 13 1 2.52 -16.75 45.70 o -3 13 1 470.71 447.49 63.30 o -1 13 1 1.50 12.59 37.06 o 1 13 1 1073.16 1188.34 72.54 o 3 13 1 246.88 231.13 52.69 o 5 13 1 132.80 36.00 64.96 o 7 13 1 39.94 -44.37 44.37 o 9 13 1 0.44 -36.76 48.64 o 11 13 1 20.09 -30.38 75.13 o -10 14 1 1343.54 1673.33 95.60 o -8 14 1 533.46 765.41 103.28 o -6 14 1 382.34 616.42 98.11 o -4 14 1 178.50 115.90 71.91 o -2 14 1 202.81 284.83 45.07 o 0 14 1 1128.61 1073.73 98.98 o 2 14 1 140.29 218.79 56.18 o 6 14 1 510.59 672.18 116.98 o 8 14 1 593.27 644.42 145.65 o -7 15 1 2.37 -51.64 70.83 o -5 15 1 17.23 9.47 66.29 o -3 15 1 31.79 25.96 51.24 o -1 15 1 99.69 98.78 53.62 o 1 15 1 46.58 72.73 81.44 o 3 15 1 1.48 77.27 87.25 o 5 15 1 42.38 -6.06 77.40 o -24 0 2 201.34 264.27 68.69 o -22 0 2 259.22 304.67 73.49 o -20 0 2 428.30 642.05 85.86 o -18 0 2 221.84 246.76 49.37 o -16 0 2 1386.61 1385.70 69.06 o -14 0 2 1349.65 1723.05 160.10 o -12 0 2 2573.20 2071.24 64.16 o -10 0 2 42893.72 43172.13 569.03 o -8 0 2 7151.10 6677.47 200.70 o -6 0 2 27959.20 28561.13 547.73 o -4 0 2 38289.18 39385.73 737.25 o 0 0 2 22391.88 24133.18 458.09 o 4 0 2 113463.79 123883.52 2277.80 o 6 0 2 8873.38 8945.20 145.46 o 8 0 2 64651.62 68644.66 1612.07 o 10 0 2 1139.93 971.07 60.52 o 12 0 2 80.43 107.31 44.54 o 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