#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:22:27 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181033 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/13/2211341.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_2211341_Fobs loop_ _publ_author_name 'Yu, Zong-Xue' 'Sun, Yu-Xi' _publ_section_title ; Bis[\m-2-methoxy-N'-(2-oxidobenzoyl)benzohydrazidato(3--)]dipyridinetrizinc(II) ; _journal_coeditor_code CI2221 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m3521 _journal_page_last m3523 _journal_volume 62 _journal_year 2006 _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 110.088 _cell_angle_gamma 90.000 _cell_length_a 13.0201 _cell_length_b 18.4015 _cell_length_c 16.6352 _exptl_crystal_F_000 1872.00 _reflns_d_resolution_high 0.7964 _cod_data_source_file ci2221Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' A in P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 535.45 _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 6920.21 6826.79 197.75 o 2 0 0 307.66 281.90 13.64 o 3 0 0 120697.70 134748.89 3057.43 o 4 0 0 36.72 60.59 11.12 o 5 0 0 8881.04 8542.30 213.51 o 6 0 0 30718.01 32578.10 761.99 o 7 0 0 3023.88 2788.83 88.08 o 8 0 0 2846.53 2575.99 123.74 o 9 0 0 871.39 843.98 81.33 o 10 0 0 1462.00 1404.09 110.35 o 11 0 0 515.54 453.35 82.26 o 12 0 0 108.56 46.92 48.54 o 13 0 0 6387.12 5892.90 287.49 o 14 0 0 2.05 37.34 51.12 o 15 0 0 2.69 -35.25 60.80 o 1 1 0 4452.68 5621.11 94.25 o 2 1 0 2130.84 2020.01 43.58 o 3 1 0 10936.89 11620.71 215.89 o 4 1 0 8214.46 8613.64 166.73 o 5 1 0 1023.42 931.82 27.25 o 6 1 0 19594.22 20787.67 350.29 o 7 1 0 5469.65 5103.96 101.26 o 8 1 0 6.08 3.22 16.75 o 9 1 0 1461.53 1258.43 68.80 o 10 1 0 222.91 250.10 36.86 o 11 1 0 773.05 719.57 91.77 o 12 1 0 791.11 656.18 62.98 o 13 1 0 248.32 335.62 60.92 o 14 1 0 1.50 -24.30 33.60 o 15 1 0 6.37 -5.42 42.41 o 0 2 0 4090.53 4727.80 118.96 o 1 2 0 1022.49 1020.25 31.10 o 2 2 0 2553.97 3095.10 57.67 o 3 2 0 1933.36 2199.59 46.04 o 4 2 0 802.04 772.51 28.59 o 5 2 0 2136.82 2126.89 61.51 o 6 2 0 569.70 556.72 34.04 o 7 2 0 1189.64 1303.95 47.43 o 8 2 0 1485.18 1415.66 77.48 o 9 2 0 482.26 608.37 50.10 o 10 2 0 26.62 51.98 23.77 o 11 2 0 634.28 656.48 58.29 o 12 2 0 605.58 641.11 70.70 o 13 2 0 271.83 337.59 62.39 o 14 2 0 78.85 68.28 41.36 o 15 2 0 16.58 -8.49 44.37 o 1 3 0 799.41 1573.42 32.51 o 2 3 0 5727.51 7161.08 124.04 o 3 3 0 6049.51 6269.27 112.35 o 4 3 0 14163.21 15174.94 256.96 o 5 3 0 223.35 196.13 18.24 o 6 3 0 12462.24 12518.81 245.16 o 7 3 0 14673.20 14985.23 262.91 o 8 3 0 80.19 109.29 24.87 o 9 3 0 83.28 63.97 25.36 o 10 3 0 911.74 791.90 59.66 o 11 3 0 797.38 765.85 62.11 o 12 3 0 95.30 83.11 58.86 o 13 3 0 409.41 481.35 59.26 o 14 3 0 82.31 54.36 54.81 o 15 3 0 13.09 10.57 44.76 o 0 4 0 155322.70 176873.98 4004.59 o 1 4 0 1918.29 2356.13 47.12 o 2 4 0 4.89 5.28 7.35 o 3 4 0 57163.13 60409.55 977.74 o 4 4 0 348.15 369.17 21.24 o 5 4 0 3658.51 3413.80 75.49 o 6 4 0 13052.77 13048.21 255.17 o 7 4 0 1567.29 1475.41 55.71 o 8 4 0 146.47 107.93 24.88 o 9 4 0 428.62 501.91 51.38 o 10 4 0 377.82 407.88 46.53 o 11 4 0 70.66 79.16 29.91 o 12 4 0 16.93 15.09 31.67 o 13 4 0 4638.17 4530.26 158.05 o 14 4 0 128.97 81.97 41.05 o 15 4 0 20.38 -12.59 41.69 o 1 5 0 67208.82 81866.34 1317.36 o 2 5 0 5016.75 5503.91 101.19 o 3 5 0 2686.53 2590.34 56.56 o 4 5 0 12.26 1.95 8.94 o 5 5 0 295.42 362.41 22.10 o 6 5 0 13003.93 12997.53 230.83 o 7 5 0 1851.74 1732.89 59.09 o 8 5 0 108.90 111.77 25.14 o 9 5 0 10099.61 9511.65 278.43 o 10 5 0 787.60 745.33 59.97 o 11 5 0 506.84 487.97 66.99 o 12 5 0 884.42 783.22 68.06 o 13 5 0 47.54 130.85 40.23 o 14 5 0 32.17 18.38 38.95 o 0 6 0 53033.07 61773.85 1412.26 o 1 6 0 1250.79 1039.69 29.52 o 2 6 0 706.94 635.88 23.91 o 3 6 0 2058.11 1864.13 69.72 o 4 6 0 1122.46 1123.56 35.47 o 5 6 0 9491.18 9965.46 181.96 o 6 6 0 2415.16 2428.71 62.08 o 7 6 0 3709.85 3508.66 90.50 o 8 6 0 8497.13 8235.38 180.10 o 9 6 0 139.69 145.17 58.51 o 10 6 0 5884.16 5402.21 189.05 o 11 6 0 303.87 459.68 90.94 o 12 6 0 823.80 873.98 71.06 o 13 6 0 1362.90 1288.03 89.70 o 14 6 0 112.48 59.39 41.51 o 1 7 0 974.93 1179.06 33.35 o 2 7 0 280.70 447.32 22.03 o 3 7 0 1116.95 986.08 37.41 o 4 7 0 3917.02 3620.34 78.62 o 5 7 0 74.30 106.24 15.96 o 6 7 0 9012.73 9001.04 170.35 o 7 7 0 11140.55 10768.37 210.46 o 8 7 0 679.83 771.72 45.87 o 9 7 0 1776.79 1756.88 101.67 o 10 7 0 2586.18 2289.95 134.23 o 11 7 0 36.05 65.00 38.71 o 12 7 0 11.63 6.12 30.32 o 13 7 0 311.53 349.73 88.79 o 14 7 0 39.27 -6.30 42.14 o 0 8 0 38040.21 39864.33 925.03 o 1 8 0 7258.40 6996.11 129.79 o 2 8 0 5681.45 5439.25 105.73 o 3 8 0 2440.17 2193.53 54.64 o 4 8 0 1904.60 1687.72 48.00 o 5 8 0 259.88 233.47 29.69 o 6 8 0 1321.81 1353.91 47.98 o 7 8 0 133.83 149.33 24.10 o 8 8 0 5.39 16.47 19.43 o 9 8 0 491.83 523.84 56.81 o 10 8 0 1880.91 1702.69 102.34 o 11 8 0 781.46 786.19 66.63 o 12 8 0 1526.66 1499.67 93.57 o 13 8 0 1612.24 1478.20 97.56 o 14 8 0 604.00 570.55 95.64 o 1 9 0 1756.12 1879.73 48.76 o 2 9 0 117.70 145.80 16.19 o 3 9 0 537.46 651.89 36.21 o 4 9 0 350.16 478.18 28.63 o 5 9 0 16.70 30.17 14.86 o 6 9 0 4274.34 4328.52 115.02 o 7 9 0 2096.47 2233.74 80.91 o 8 9 0 367.86 305.04 33.94 o 9 9 0 3359.89 3280.75 113.47 o 10 9 0 720.49 658.64 59.54 o 11 9 0 192.06 132.72 38.42 o 12 9 0 799.72 911.19 74.80 o 13 9 0 145.69 138.83 52.04 o 14 9 0 62.83 14.46 52.99 o 0 10 0 2148.45 1923.43 71.86 o 1 10 0 920.10 957.48 44.29 o 2 10 0 577.71 634.91 30.21 o 3 10 0 4150.64 4028.97 88.11 o 4 10 0 59.00 86.88 16.97 o 5 10 0 1195.88 1213.95 46.77 o 6 10 0 1473.57 1435.13 79.75 o 7 10 0 3750.01 3613.72 90.77 o 8 10 0 1711.81 1721.27 70.90 o 9 10 0 94.67 66.82 37.16 o 10 10 0 1058.47 962.77 70.88 o 11 10 0 190.66 206.69 48.18 o 12 10 0 83.00 63.84 43.39 o 13 10 0 786.37 964.14 95.40 o 1 11 0 86.97 81.99 15.55 o 2 11 0 65.08 66.91 15.16 o 3 11 0 1525.04 1429.63 63.81 o 4 11 0 2868.67 2799.61 78.69 o 5 11 0 64.77 102.88 29.39 o 6 11 0 9392.61 9335.65 190.46 o 7 11 0 6974.53 6895.85 172.38 o 8 11 0 2.90 17.34 22.82 o 9 11 0 2145.92 2303.02 146.19 o 10 11 0 439.97 325.35 55.73 o 11 11 0 317.18 429.11 151.85 o 12 11 0 2.11 -1.32 39.96 o 13 11 0 27.12 62.87 53.56 o 0 12 0 2195.37 2062.52 80.81 o 1 12 0 3221.71 3136.80 94.06 o 2 12 0 5413.20 5070.73 108.27 o 3 12 0 97.31 83.93 18.62 o 4 12 0 1587.64 1516.46 52.92 o 5 12 0 4542.51 4373.61 144.91 o 6 12 0 4.54 -10.73 18.88 o 7 12 0 347.87 399.91 38.39 o 8 12 0 1563.14 1495.07 109.96 o 9 12 0 853.57 812.26 73.69 o 10 12 0 1.44 -20.10 37.88 o 11 12 0 1227.82 1217.82 98.55 o 12 12 0 929.53 1117.59 98.94 o 13 12 0 311.98 295.44 69.01 o 1 13 0 3.24 -4.78 13.43 o 2 13 0 119.20 129.57 25.03 o 3 13 0 17.53 32.77 16.30 o 4 13 0 198.08 241.30 26.34 o 5 13 0 20.64 -7.01 20.97 o 6 13 0 1840.16 1693.99 69.91 o 7 13 0 257.71 336.72 41.84 o 8 13 0 155.88 205.04 46.08 o 9 13 0 144.45 174.41 51.70 o 10 13 0 23.60 14.50 37.58 o 11 13 0 99.10 85.04 61.41 o 12 13 0 313.63 416.08 88.74 o 0 14 0 2206.86 2247.47 91.06 o 1 14 0 686.21 813.33 40.69 o 2 14 0 378.55 424.72 31.38 o 3 14 0 33.20 35.89 21.19 o 4 14 0 2001.69 2010.55 71.05 o 5 14 0 73.39 59.49 24.12 o 6 14 0 141.09 121.98 27.93 o 7 14 0 213.19 188.84 36.15 o 8 14 0 36.34 29.51 37.71 o 9 14 0 889.61 1090.25 88.84 o 10 14 0 11.11 38.26 49.67 o 11 14 0 16.64 -42.47 49.79 o 12 14 0 191.70 257.51 79.27 o 1 15 0 309.02 346.24 34.73 o 2 15 0 66.54 58.07 23.65 o 3 15 0 744.39 851.51 51.04 o 4 15 0 530.69 494.13 41.37 o 5 15 0 31.01 34.56 27.05 o 6 15 0 1485.36 1512.20 70.00 o 7 15 0 1299.03 1433.48 126.05 o 8 15 0 212.76 216.11 65.08 o 9 15 0 1318.56 1428.80 125.23 o 10 15 0 157.80 138.53 75.34 o 11 15 0 116.69 237.14 78.46 o 0 16 0 1918.06 2010.60 123.36 o 1 16 0 2331.86 2206.00 77.15 o 2 16 0 1267.81 1279.53 77.82 o 3 16 0 24.56 61.93 24.86 o 4 16 0 615.80 624.16 53.35 o 5 16 0 173.00 218.56 38.52 o 6 16 0 95.17 84.35 40.56 o 7 16 0 656.79 759.28 73.28 o 8 16 0 434.23 413.68 61.96 o 9 16 0 178.16 229.81 68.24 o 10 16 0 73.43 148.91 106.42 o 11 16 0 429.04 379.56 87.53 o 1 17 0 84.53 21.27 54.95 o 2 17 0 437.28 575.44 62.96 o 3 17 0 11.26 -13.61 28.57 o 4 17 0 2.33 -44.76 32.62 o 5 17 0 70.24 83.93 35.10 o 6 17 0 6.16 -44.76 29.84 o 7 17 0 43.73 34.56 47.41 o 8 17 0 15.97 71.77 70.74 o 9 17 0 15.06 -6.00 78.88 o 10 17 0 34.37 58.26 60.40 o 0 18 0 118.31 45.27 77.36 o 1 18 0 1178.07 1229.50 119.27 o 2 18 0 580.41 715.30 92.62 o 3 18 0 114.28 129.97 66.89 o 4 18 0 1541.71 1512.04 102.44 o 5 18 0 115.94 145.26 50.48 o 6 18 0 100.89 137.56 39.51 o 7 18 0 202.21 206.32 57.71 o 8 18 0 0.33 6.20 50.62 o 9 18 0 672.53 668.09 95.86 o 1 19 0 115.32 105.71 72.30 o 2 19 0 0.27 -34.81 44.54 o 3 19 0 787.79 1042.91 114.33 o 4 19 0 514.35 381.73 112.50 o 5 19 0 2.96 -2.30 47.02 o 6 19 0 1311.59 1361.75 217.90 o 7 19 0 418.78 642.21 134.79 o 8 19 0 99.82 2.59 158.27 o 0 20 0 1020.92 1503.34 196.62 o 1 20 0 63.09 78.25 64.02 o 2 20 0 67.61 91.62 56.74 o 3 20 0 227.00 447.31 90.20 o 4 20 0 17.14 62.13 55.64 o 5 20 0 7.58 11.24 54.58 o 6 20 0 28.24 108.12 72.97 o 7 20 0 10.65 -33.11 79.73 o 1 21 0 50.31 42.02 61.22 o 2 21 0 4.57 54.61 61.87 o 3 21 0 5.35 73.02 105.91 o 4 21 0 59.60 66.97 63.01 o 5 21 0 11.82 66.98 67.23 o 6 21 0 27.53 -56.76 80.74 o 0 22 0 24.14 240.53 112.50 o 1 22 0 541.11 494.64 98.34 o 2 22 0 130.43 91.17 70.98 o 3 22 0 50.32 29.48 61.36 o 4 22 0 293.75 495.54 95.14 o 1 23 0 14.75 78.53 80.72 o -15 1 1 42.28 16.30 65.12 o -14 1 1 1508.09 1718.31 106.01 o -13 1 1 42.89 -26.93 32.62 o -12 1 1 1152.21 1112.40 77.64 o -11 1 1 151.93 157.97 36.37 o -10 1 1 25.45 15.29 22.89 o -9 1 1 1145.52 1186.41 107.03 o -8 1 1 588.11 590.23 65.73 o -7 1 1 15536.07 14403.65 279.17 o -6 1 1 3897.88 3982.51 90.51 o -5 1 1 0.26 -2.05 7.23 o -4 1 1 22604.77 21531.40 393.26 o -3 1 1 21.99 39.60 7.27 o -2 1 1 54.13 26.06 5.05 o -1 1 1 181438.42 193661.34 3112.84 o 0 1 1 98.52 56.83 9.19 o 1 1 1 19630.10 22155.29 359.57 o 2 1 1 363.60 582.18 18.39 o 3 1 1 2560.67 2634.24 52.83 o 4 1 1 2338.27 1959.65 44.14 o 5 1 1 4169.45 4625.48 112.19 o 6 1 1 20021.65 20457.27 383.60 o 7 1 1 450.87 501.16 24.57 o 8 1 1 223.83 235.11 31.22 o 9 1 1 12406.83 11992.16 286.89 o 10 1 1 2125.35 2067.69 91.57 o 11 1 1 378.61 400.73 48.59 o 12 1 1 9178.79 8521.12 237.10 o 13 1 1 217.80 193.27 45.20 o 14 1 1 116.57 153.78 47.00 o 15 1 1 487.15 453.54 67.09 o -15 2 1 0.96 20.69 41.29 o -14 2 1 1328.78 1176.03 90.83 o -13 2 1 744.00 698.31 77.32 o -12 2 1 273.66 242.97 49.79 o -11 2 1 883.77 920.33 75.48 o -10 2 1 958.45 820.56 60.19 o -9 2 1 9.48 -11.90 17.58 o -8 2 1 9522.44 8980.69 219.16 o -7 2 1 9335.01 8835.35 181.31 o -6 2 1 3447.93 3336.79 80.04 o -5 2 1 2495.56 2710.33 65.92 o -4 2 1 1546.73 1528.63 36.68 o -3 2 1 1142.31 1450.05 37.25 o -2 2 1 2093.51 1840.02 37.08 o -1 2 1 11015.70 11929.88 197.14 o 0 2 1 54137.57 64944.36 1275.48 o 1 2 1 2787.29 2744.45 50.54 o 2 2 1 53.49 108.13 8.86 o 3 2 1 63476.16 68243.41 1100.91 o 4 2 1 0.94 -10.96 7.31 o 5 2 1 11301.42 11853.40 206.94 o 6 2 1 52592.17 54480.45 1098.28 o 7 2 1 203.62 183.98 16.60 o 8 2 1 672.46 639.87 57.54 o 9 2 1 6557.08 6186.11 170.19 o 10 2 1 222.16 300.49 71.68 o 11 2 1 610.45 623.91 59.73 o 12 2 1 12.98 30.72 42.13 o 13 2 1 915.27 1166.71 95.19 o 14 2 1 39.35 46.68 41.52 o 15 2 1 112.23 228.22 58.60 o -15 3 1 10.82 -8.47 42.16 o -14 3 1 240.84 346.35 53.56 o -13 3 1 106.50 158.50 43.58 o -12 3 1 144.81 157.10 37.81 o -11 3 1 1.03 -34.74 23.16 o -10 3 1 7.44 -9.36 20.17 o -9 3 1 92.76 51.54 23.74 o -8 3 1 5.25 13.60 19.01 o -7 3 1 6114.11 5897.82 130.90 o -6 3 1 1234.27 1258.99 45.22 o -5 3 1 4011.89 3798.16 96.32 o -4 3 1 10005.95 9895.85 190.94 o -3 3 1 2746.98 2799.46 60.58 o -2 3 1 1390.54 1297.53 37.22 o -1 3 1 24874.40 28830.96 468.34 o 0 3 1 20476.62 22609.33 402.83 o 1 3 1 21316.03 24985.82 407.20 o 2 3 1 4224.44 5225.44 94.28 o 3 3 1 278.92 286.99 17.88 o 4 3 1 287.58 296.97 17.44 o 5 3 1 318.72 298.90 18.79 o 6 3 1 2748.45 2785.81 64.87 o 7 3 1 48.53 42.85 14.84 o 8 3 1 627.01 586.38 48.32 o 9 3 1 2593.35 2498.00 131.00 o 10 3 1 614.13 637.81 55.52 o 11 3 1 593.94 658.21 59.38 o 12 3 1 4051.24 3682.74 141.39 o 13 3 1 363.86 454.78 59.70 o 14 3 1 4.94 -12.24 38.00 o -15 4 1 0.10 6.08 68.56 o -14 4 1 36.39 81.68 38.84 o -13 4 1 57.76 113.76 38.53 o -12 4 1 0.86 3.55 29.26 o -11 4 1 46.34 45.10 29.15 o -10 4 1 55.29 28.73 26.82 o -9 4 1 90.41 59.41 24.88 o -8 4 1 142.90 216.14 31.70 o -7 4 1 992.46 1124.43 41.40 o -6 4 1 739.92 816.74 37.37 o -5 4 1 35.82 63.88 11.10 o -4 4 1 725.21 708.90 30.04 o -3 4 1 293.40 314.92 16.55 o -2 4 1 8412.54 11334.51 192.07 o -1 4 1 204.69 226.99 12.10 o 0 4 1 21304.10 26099.37 425.85 o 1 4 1 13171.51 14958.71 248.83 o 2 4 1 6532.66 7506.58 132.30 o 3 4 1 8999.11 10796.81 187.49 o 4 4 1 725.93 710.16 29.38 o 5 4 1 1.56 23.22 10.69 o 6 4 1 5670.87 5642.31 112.79 o 7 4 1 1019.60 1000.69 58.21 o 8 4 1 1013.97 1051.40 70.18 o 9 4 1 839.89 805.94 58.09 o 10 4 1 1723.00 1736.70 88.72 o 11 4 1 158.49 110.67 40.43 o 12 4 1 510.16 676.33 111.91 o 13 4 1 702.92 710.09 91.23 o 14 4 1 62.75 54.56 52.13 o -15 5 1 109.05 142.70 51.94 o -14 5 1 2021.89 1873.98 111.13 o -13 5 1 3.48 -2.06 32.08 o -12 5 1 1456.53 1455.87 90.91 o -11 5 1 90.72 107.91 34.86 o -10 5 1 90.91 85.11 27.84 o -9 5 1 2807.56 2969.83 194.31 o -8 5 1 1057.98 1157.00 76.24 o -7 5 1 20553.42 20809.18 396.62 o -6 5 1 849.41 798.95 33.08 o -5 5 1 582.37 593.26 27.03 o -4 5 1 37920.26 37924.08 622.80 o -3 5 1 1227.02 1256.84 34.18 o -2 5 1 7172.30 8692.54 151.67 o -1 5 1 286707.81 329528.25 5266.76 o 0 5 1 1597.92 1666.07 37.43 o 1 5 1 617.07 1108.76 42.20 o 2 5 1 42283.85 46558.94 756.99 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