#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/99/2229921.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_2229921_Fobs loop_ _publ_author_name 'Dumitru, Florina' '\,Serb, Mihaela-Diana' 'Englert, Ulli' _publ_section_title ; Pyridine-2,6-dicarboxaldehyde bis[(diphenylmethylidene)hydrazone] ; _journal_coeditor_code BT5500 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1030 _journal_volume 67 _journal_year 2011 _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 106.742 _cell_angle_gamma 90.000 _cell_length_a 23.702 _cell_length_b 12.344 _cell_length_c 18.758 _exptl_crystal_F_000 2064.00 _reflns_d_resolution_high .7986 _[local]_cod_data_source_file bt5500Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 463.56 _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 4 0 0 104435.14 108326.47 2780.95 o 6 0 0 61146.11 63688.69 1650.88 o 8 0 0 29110.49 29097.71 998.28 o 10 0 0 14086.40 15235.94 478.36 o 12 0 0 63711.28 74926.03 2188.00 o 14 0 0 132.68 553.75 165.75 o 16 0 0 2950.14 3291.69 356.42 o 18 0 0 258.26 542.14 81.43 o 20 0 0 998.25 1458.29 147.98 o 22 0 0 1251.83 1269.86 144.00 o 24 0 0 1256.51 1511.78 165.18 o 26 0 0 148.28 281.98 83.79 o 28 0 0 6.23 208.62 107.55 o 3 1 0 32.90 35.13 6.75 o 5 1 0 3124.16 2533.75 64.11 o 7 1 0 15610.82 15207.16 310.61 o 9 1 0 2085.76 2045.18 75.97 o 11 1 0 10605.04 11151.98 279.75 o 13 1 0 6266.90 6464.01 187.82 o 15 1 0 3.57 21.46 18.15 o 17 1 0 2.34 -6.28 21.76 o 19 1 0 55.91 10.91 34.04 o 21 1 0 611.15 544.67 66.87 o 23 1 0 41.92 -26.97 34.76 o 25 1 0 453.79 523.64 70.79 o 27 1 0 1478.62 1607.30 178.52 o 0 2 0 4117.48 3454.67 134.80 o 2 2 0 55315.79 55185.44 1055.42 o 4 2 0 97103.31 95969.12 2080.95 o 6 2 0 3742.99 3597.13 93.40 o 8 2 0 3294.20 3136.92 93.94 o 10 2 0 8556.72 8893.92 211.20 o 12 2 0 6053.02 5567.49 166.10 o 14 2 0 657.69 700.49 52.08 o 16 2 0 3553.40 3664.79 141.00 o 18 2 0 6480.95 6509.54 235.90 o 20 2 0 526.56 490.53 67.45 o 22 2 0 647.76 765.12 85.38 o 24 2 0 1472.22 1383.58 154.99 o 26 2 0 63.52 138.87 55.32 o 28 2 0 1142.50 1257.54 137.04 o 1 3 0 2277.24 1988.48 61.96 o 3 3 0 250.19 233.41 19.32 o 5 3 0 1098.81 1185.06 50.35 o 7 3 0 427.48 389.63 27.18 o 9 3 0 17629.93 17955.86 395.45 o 11 3 0 840.52 844.62 45.03 o 13 3 0 1050.30 1006.18 49.70 o 15 3 0 1664.92 1764.15 133.48 o 17 3 0 504.90 538.51 56.54 o 19 3 0 604.88 431.27 62.70 o 21 3 0 375.14 391.53 61.71 o 23 3 0 1712.76 1652.61 128.27 o 25 3 0 3240.92 4053.05 243.21 o 27 3 0 130.89 64.46 57.47 o 0 4 0 448.91 548.13 51.01 o 2 4 0 22962.26 21464.83 490.05 o 4 4 0 .25 9.19 9.75 o 6 4 0 155.50 160.45 19.40 o 8 4 0 2348.01 2381.30 120.07 o 10 4 0 1044.45 1115.84 71.60 o 12 4 0 64.53 73.27 20.38 o 14 4 0 2741.03 2726.20 109.84 o 16 4 0 76.15 105.70 30.32 o 18 4 0 778.20 697.93 63.86 o 20 4 0 43.51 161.50 44.07 o 22 4 0 7903.84 7233.67 318.13 o 24 4 0 442.95 389.10 77.11 o 26 4 0 338.44 251.86 111.92 o 1 5 0 186.31 173.84 19.18 o 3 5 0 3511.35 3263.84 104.88 o 5 5 0 6221.11 6070.90 153.43 o 7 5 0 1573.95 1689.27 71.09 o 9 5 0 1422.81 1745.62 82.54 o 11 5 0 145.10 183.43 29.00 o 13 5 0 4193.53 4391.54 154.47 o 15 5 0 125.20 123.84 32.19 o 17 5 0 9.25 27.37 29.17 o 19 5 0 208.39 271.19 55.34 o 21 5 0 8768.13 8805.52 350.03 o 23 5 0 164.15 77.08 55.80 o 25 5 0 764.85 769.64 144.40 o 0 6 0 12840.05 13044.64 494.66 o 2 6 0 2851.01 2649.16 101.10 o 4 6 0 5408.91 5631.86 162.06 o 6 6 0 2131.08 2460.80 90.40 o 8 6 0 2464.09 2660.92 99.16 o 10 6 0 6550.57 6837.38 185.42 o 12 6 0 4080.48 4875.94 195.84 o 14 6 0 39.62 49.46 30.02 o 16 6 0 1908.33 1958.13 112.69 o 18 6 0 1396.47 1555.45 103.03 o 20 6 0 1616.35 1706.49 139.74 o 22 6 0 1859.45 1829.08 151.65 o 24 6 0 530.00 638.37 94.68 o 26 6 0 116.56 112.31 66.12 o 1 7 0 691.04 687.13 61.31 o 3 7 0 2739.27 2898.84 110.17 o 5 7 0 1885.50 1822.93 87.89 o 7 7 0 207.15 435.30 50.59 o 9 7 0 1568.97 1697.90 104.74 o 11 7 0 2095.82 2073.47 97.14 o 13 7 0 1159.08 1186.04 91.58 o 15 7 0 2446.09 2552.81 179.62 o 17 7 0 18.64 90.14 36.87 o 19 7 0 371.13 533.63 119.45 o 21 7 0 590.78 687.71 109.12 o 23 7 0 2020.71 2043.35 232.34 o 25 7 0 429.93 679.27 115.94 o 0 8 0 59.77 149.84 44.65 o 2 8 0 129.15 177.53 29.31 o 4 8 0 140.20 162.88 28.91 o 6 8 0 2281.99 2129.49 109.96 o 8 8 0 226.85 195.35 49.65 o 10 8 0 1599.51 1447.67 87.69 o 12 8 0 212.91 191.78 36.75 o 14 8 0 106.88 78.98 33.83 o 16 8 0 5665.14 5715.60 280.57 o 18 8 0 276.36 389.03 72.39 o 20 8 0 137.20 44.60 49.62 o 22 8 0 825.24 938.20 193.34 o 24 8 0 6.48 -36.11 81.65 o 1 9 0 2389.95 2444.71 127.93 o 3 9 0 72.87 66.70 29.15 o 5 9 0 1057.30 1020.09 82.18 o 7 9 0 2890.95 2898.97 130.85 o 9 9 0 .58 11.28 28.22 o 11 9 0 6682.95 7008.14 255.05 o 13 9 0 15.42 21.30 34.38 o 15 9 0 .11 -2.09 38.31 o 17 9 0 283.58 409.34 98.25 o 19 9 0 1499.93 1510.69 132.68 o 21 9 0 6.99 17.30 62.21 o 23 9 0 1622.85 1893.95 181.96 o 0 10 0 5126.85 5860.25 619.98 o 2 10 0 168.37 168.54 46.06 o 4 10 0 3295.17 3093.49 156.64 o 6 10 0 5965.06 5723.83 284.05 o 8 10 0 2258.12 1974.91 170.41 o 10 10 0 912.26 878.41 82.53 o 12 10 0 71.32 47.41 40.73 o 14 10 0 13.68 -5.16 44.01 o 16 10 0 39.57 -21.20 42.21 o 18 10 0 1180.47 1177.31 120.46 o 20 10 0 808.90 996.17 115.40 o 1 11 0 4111.94 3702.72 179.14 o 3 11 0 317.06 248.62 51.33 o 5 11 0 641.35 769.92 88.53 o 7 11 0 4988.38 5046.50 216.49 o 9 11 0 1472.01 1688.17 120.96 o 11 11 0 621.96 640.61 87.80 o 13 11 0 438.45 282.72 126.27 o 15 11 0 13.24 -15.29 52.78 o 17 11 0 333.31 383.04 86.83 o 19 11 0 17.58 2.72 61.32 o 0 12 0 125.14 109.33 69.20 o 2 12 0 1248.89 1278.09 108.22 o 4 12 0 57.14 -20.41 40.15 o 6 12 0 74.03 168.48 48.92 o 8 12 0 1726.77 1521.27 118.33 o 10 12 0 144.53 160.89 78.58 o 12 12 0 239.19 162.95 100.24 o 14 12 0 221.18 252.27 91.70 o 16 12 0 158.63 185.13 90.90 o 1 13 0 127.58 15.43 46.10 o 3 13 0 49.87 10.87 44.65 o 5 13 0 322.51 203.17 61.69 o 7 13 0 16.98 37.54 43.12 o 9 13 0 26.64 -3.66 48.41 o 11 13 0 1435.60 1439.76 134.16 o 13 13 0 12.06 22.07 58.69 o 15 13 0 920.52 1276.38 187.49 o 0 14 0 607.13 462.25 136.73 o 2 14 0 172.65 94.72 55.91 o 4 14 0 207.06 100.88 54.37 o 6 14 0 8.50 15.18 64.47 o 8 14 0 5.75 -16.87 53.80 o 10 14 0 504.90 614.44 100.17 o 1 15 0 487.81 476.09 141.89 o 3 15 0 376.11 409.98 78.71 o 5 15 0 5.02 -80.69 80.69 o -27 1 1 44.31 54.11 58.23 o -25 1 1 740.53 715.28 83.73 o -23 1 1 14.87 -5.51 32.99 o -21 1 1 15.20 54.85 33.69 o -19 1 1 296.98 203.74 48.93 o -17 1 1 1090.44 1311.27 80.69 o -15 1 1 2021.18 2016.40 81.06 o -13 1 1 3210.16 3452.90 109.32 o -11 1 1 631.80 690.35 43.71 o -9 1 1 3267.79 3031.92 95.85 o -7 1 1 14526.71 14231.10 311.63 o -5 1 1 15686.77 15126.26 322.99 o -3 1 1 10465.68 9962.44 200.68 o 1 1 1 1427.70 1266.44 45.50 o 3 1 1 1439.19 1396.40 36.07 o 5 1 1 10891.10 10157.43 237.47 o 7 1 1 2986.13 2921.78 88.65 o 9 1 1 1583.16 1565.16 65.62 o 11 1 1 776.38 642.36 44.32 o 13 1 1 107.04 114.72 22.83 o 15 1 1 2092.02 2166.80 97.41 o 17 1 1 218.64 232.79 43.30 o 19 1 1 1117.72 1148.02 102.08 o 21 1 1 204.10 179.64 49.77 o 23 1 1 38.38 108.14 43.26 o 25 1 1 305.57 256.18 60.86 o 27 1 1 88.80 159.45 65.52 o -28 2 1 9.00 38.58 56.76 o -26 2 1 200.77 250.65 64.59 o -24 2 1 1065.98 1026.40 113.82 o -22 2 1 515.09 523.22 69.69 o -20 2 1 443.35 448.98 59.27 o -18 2 1 890.95 858.23 75.36 o -16 2 1 368.91 418.24 45.81 o -14 2 1 148.35 125.16 18.19 o -12 2 1 883.64 818.74 44.10 o -10 2 1 562.76 430.63 32.77 o -8 2 1 6474.35 6286.58 167.47 o -6 2 1 1719.20 1530.22 61.31 o -4 2 1 4574.93 4111.96 100.97 o -2 2 1 8271.03 7567.10 156.03 o 0 2 1 24305.76 23419.92 429.27 o 2 2 1 75.02 68.58 9.37 o 4 2 1 415.90 386.81 22.74 o 6 2 1 5772.83 5411.56 130.54 o 8 2 1 667.98 686.02 34.32 o 10 2 1 1086.40 941.37 54.69 o 12 2 1 5999.57 6317.70 182.17 o 14 2 1 286.61 263.10 33.41 o 16 2 1 1406.30 1286.58 78.47 o 18 2 1 4643.19 4356.73 194.17 o 20 2 1 659.22 655.73 76.39 o 22 2 1 301.09 356.27 82.10 o 24 2 1 673.35 828.99 87.73 o 26 2 1 47.35 9.62 68.53 o -27 3 1 1801.69 1919.59 159.40 o -25 3 1 1214.85 1139.41 175.78 o -23 3 1 409.14 362.05 74.00 o -21 3 1 1562.72 1439.62 111.82 o -19 3 1 2472.97 2487.44 140.67 o -17 3 1 36.28 30.59 26.20 o -15 3 1 158.94 157.42 32.61 o -13 3 1 3351.27 3373.48 126.85 o -11 3 1 8318.84 8923.67 218.11 o -9 3 1 4373.00 4295.67 120.09 o -7 3 1 6559.75 6323.91 155.11 o -5 3 1 1988.47 2030.56 73.38 o -3 3 1 3049.67 2832.58 76.27 o -1 3 1 396.99 394.11 25.33 o 1 3 1 19154.56 18213.67 411.07 o 3 3 1 1.93 5.27 9.24 o 5 3 1 1131.21 1071.13 45.26 o 7 3 1 4703.24 4523.26 118.78 o 9 3 1 10.48 29.16 12.46 o 11 3 1 .05 -11.87 15.05 o 13 3 1 9361.33 9228.45 249.79 o 15 3 1 8.40 16.87 25.48 o 17 3 1 .94 4.55 26.72 o 19 3 1 2834.03 2896.90 231.50 o 21 3 1 571.28 797.56 126.78 o 23 3 1 128.62 90.95 46.16 o 25 3 1 1219.46 1436.07 138.79 o 27 3 1 81.14 142.01 100.49 o -26 4 1 98.38 167.07 69.56 o -24 4 1 1878.65 1916.11 159.50 o -22 4 1 190.02 216.91 62.13 o -20 4 1 423.56 415.54 62.38 o -18 4 1 827.76 782.33 70.10 o -16 4 1 386.92 339.80 44.86 o -14 4 1 44.30 37.76 23.36 o -12 4 1 1525.04 1543.32 88.03 o -10 4 1 3826.15 4209.82 137.19 o -8 4 1 1616.43 1739.03 69.59 o -6 4 1 2104.15 1952.04 80.51 o -4 4 1 321.48 309.32 24.65 o -2 4 1 5598.32 5056.76 134.98 o 0 4 1 1240.25 1171.05 50.57 o 2 4 1 22.31 31.74 9.62 o 4 4 1 124.34 118.27 20.14 o 6 4 1 143.13 155.22 20.16 o 8 4 1 291.20 310.77 34.69 o 10 4 1 19257.00 20639.67 455.64 o 12 4 1 1842.85 1695.29 74.14 o 14 4 1 1184.42 1135.11 74.77 o 16 4 1 213.03 162.50 39.15 o 18 4 1 978.00 1046.09 90.28 o 20 4 1 1.54 -10.05 39.11 o 22 4 1 8459.73 8501.31 313.30 o 24 4 1 264.95 288.71 71.75 o 26 4 1 49.36 41.27 65.49 o -27 5 1 44.92 85.70 85.51 o -25 5 1 317.00 325.72 76.17 o -23 5 1 423.67 421.57 76.31 o -21 5 1 2959.60 2859.58 186.45 o -19 5 1 354.40 340.04 50.05 o -17 5 1 220.31 222.96 41.48 o -15 5 1 105.74 79.11 33.99 o -13 5 1 500.15 552.07 45.39 o -11 5 1 4252.80 4424.78 135.61 o -9 5 1 10599.60 11112.47 265.81 o -7 5 1 437.46 466.90 37.45 o -5 5 1 564.91 520.29 37.70 o -3 5 1 9180.08 9227.62 233.48 o -1 5 1 7356.62 7122.70 184.53 o 1 5 1 4640.32 4620.16 125.84 o 3 5 1 2152.76 2180.10 71.98 o 5 5 1 46.73 70.69 17.12 o 7 5 1 836.70 810.79 61.58 o 9 5 1 263.42 335.67 33.40 o 11 5 1 1433.96 1560.80 74.97 o 13 5 1 5879.76 5632.40 220.29 o 15 5 1 213.96 215.99 38.99 o 17 5 1 379.82 510.46 73.53 o 19 5 1 1098.35 1186.45 109.13 o 21 5 1 819.08 959.80 97.29 o 23 5 1 2.03 50.82 85.21 o 25 5 1 35.31 120.86 80.40 o -26 6 1 280.72 245.80 81.17 o -24 6 1 5.05 -9.64 51.47 o -22 6 1 617.82 653.56 98.22 o -20 6 1 2675.16 2851.34 185.28 o -18 6 1 3363.39 3568.16 213.87 o -16 6 1 612.79 644.25 115.54 o -14 6 1 20.41 6.56 22.26 o -12 6 1 138.47 121.28 26.66 o -10 6 1 3259.82 3361.61 117.99 o -8 6 1 1341.35 1389.60 67.79 o -6 6 1 .29 -12.83 12.83 o -4 6 1 1350.34 1596.02 76.89 o -2 6 1 5964.40 5896.84 164.51 o 0 6 1 2804.83 2747.85 136.16 o 2 6 1 711.87 685.87 45.68 o 4 6 1 2774.06 3089.23 102.85 o 6 6 1 5214.94 5370.10 154.17 o 8 6 1 2299.45 2360.80 93.66 o 10 6 1 1701.27 1845.80 85.26 o 12 6 1 6549.18 6571.65 186.95 o 14 6 1 662.85 700.22 63.09 o 16 6 1 5631.59 5719.87 203.16 o 18 6 1 4438.40 4769.68 192.75 o 20 6 1 8.76 41.13 44.44 o 22 6 1 508.92 759.93 99.61 o 24 6 1 6.39 -33.89 51.74 o -25 7 1 78.06 101.93 70.82 o -23 7 1 1354.77 1545.19 252.26 o -21 7 1 217.48 278.90 72.73 o -19 7 1 50.33 16.58 39.90 o -17 7 1 53.83 55.99 36.07 o -15 7 1 2044.51 2120.39 165.60 o -13 7 1 20.46 18.81 24.24 o -11 7 1 67.38 61.82 25.19 o -9 7 1 44.44 70.44 21.64 o -7 7 1 2350.60 2635.36 104.50 o -5 7 1 1096.59 1247.89 86.86 o -3 7 1 1629.38 1519.74 75.83 o -1 7 1 757.84 728.53 43.51 o 1 7 1 1330.86 1417.82 66.08 o 3 7 1 3101.74 3014.42 112.38 o 5 7 1 322.99 353.93 33.00 o 7 7 1 476.24 494.15 45.27 o 9 7 1 .00 -1.32 19.68 o 11 7 1 358.94 232.10 43.57 o 13 7 1 810.34 873.68 65.03 o 15 7 1 2449.70 2866.42 161.23 o 17 7 1 273.00 246.02 73.02 o 19 7 1 9.15 -40.28 58.17 o 21 7 1 259.67 267.72 109.74 o 23 7 1 57.38 151.95 66.32 o -24 8 1 19.67 90.70 63.75 o -22 8 1 2417.58 2384.33 195.99 o -20 8 1 168.11 115.61 52.49 o -18 8 1 429.70 414.81 71.32 o -16 8 1 451.53 395.05 66.28 o -14 8 1 304.35 325.32 51.86 o -12 8 1 1895.11 1869.49 103.00 o -10 8 1 1324.54 1411.46 86.99 o -8 8 1 75.80 118.74 34.29 o -6 8 1 680.53 597.03 52.92 o -4 8 1 12.79 21.37 18.46 o -2 8 1 29.35 56.21 20.00 o 0 8 1 1575.20 1541.24 91.95 o 2 8 1 1378.26 1172.60 65.48 o 4 8 1 221.14 230.23 34.41 o 6 8 1 1959.41 1885.86 96.18 o 8 8 1 1640.90 1681.58 92.84 o 10 8 1 4369.41 4191.54 161.44 o 12 8 1 450.29 472.63 52.26 o 14 8 1 1319.59 1372.70 106.25 o 16 8 1 1010.96 1257.44 103.36 o 18 8 1 53.67 43.85 44.17 o 20 8 1 4825.50 4375.92 269.01 o 22 8 1 365.19 293.15 85.72 o -23 9 1 637.02 671.11 155.54 o -21 9 1 405.58 346.18 90.30 o -19 9 1 33.85 40.45 48.65 o -17 9 1 695.11 602.05 95.86 o -15 9 1 653.89 569.88 79.71 o -13 9 1 389.50 389.99 52.37 o -11 9 1 11319.06 11634.08 349.20 o -9 9 1 1210.11 1040.56 77.47 o -7 9 1 1465.28 1439.11 88.91 o -5 9 1 3937.17 3490.36 158.31 o -3 9 1 1006.67 952.57 77.64 o -1 9 1 445.31 446.45 55.25 o 1 9 1 765.21 720.73 67.53 o 3 9 1 828.17 843.73 74.52 o 5 9 1 68.73 34.24 26.53 o 7 9 1 1600.49 1338.85 85.08 o 9 9 1 584.51 706.44 71.16 o 11 9 1 8123.13 8369.72 296.10 o 13 9 1 1135.37 1163.92 98.13 o 15 9 1 197.50 162.68 52.05 o 17 9 1 73.54 108.40 48.98 o 19 9 1 20.33 -65.65 65.65 o 21 9 1 37.13 45.90 100.71 o -20 10 1 4.07 -27.65 49.16 o 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182.81 o -9 3 23 24.13 -114.13 114.13 o