#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/79/2227955.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_2227955_Fobs loop_ _publ_author_name 'Wang, Yong' 'Sun, Yan Liang' _publ_section_title ; N^2^,N^2'^-Bis[4-(dimethylamino)benzylidene]pyridine-2,6-dicarbohydrazide monohydrate ; _journal_coeditor_code RZ2479 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2718 _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 97.865 _cell_angle_gamma 90.000 _cell_length_a 8.5718 _cell_length_b 10.2802 _cell_length_c 27.1120 _exptl_crystal_F_000 1008.00 _reflns_d_resolution_high 0.8404 _[local]_cod_data_source_file rz2479Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' C25 H28 N7 O3 (DA CIF' _shelx_refln_list_code 4 _shelx_f_calc_maximum 422.80 _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 3099.64 4441.04 59.80 o 4 0 0 536.53 647.69 17.62 o 6 0 0 153.59 149.69 17.01 o 8 0 0 10.01 12.02 16.29 o 10 0 0 2.13 9.73 34.46 o 1 1 0 6643.57 7568.42 67.04 o 3 1 0 1868.85 2213.12 23.67 o 5 1 0 2893.79 3093.61 41.98 o 7 1 0 7.17 0.00 7.68 o 9 1 0 71.98 85.68 24.30 o 0 2 0 0.03 0.00 5.36 o 2 2 0 1823.32 1648.40 21.00 o 4 2 0 98.23 96.40 6.72 o 6 2 0 359.96 338.87 13.94 o 8 2 0 72.29 43.01 14.74 o 1 3 0 1477.17 1140.51 15.25 o 3 3 0 3633.38 3737.57 56.86 o 5 3 0 137.87 176.72 13.99 o 7 3 0 78.64 46.96 13.42 o 9 3 0 12.11 0.00 13.47 o 0 4 0 7631.33 8526.75 167.00 o 2 4 0 6.36 0.00 4.06 o 4 4 0 3506.62 3738.83 40.16 o 6 4 0 1029.11 1052.13 23.65 o 8 4 0 39.65 75.18 21.20 o 1 5 0 2814.10 2934.96 33.26 o 3 5 0 739.30 775.89 17.73 o 5 5 0 200.79 232.58 24.77 o 7 5 0 255.06 344.33 30.86 o 9 5 0 0.28 0.00 19.71 o 0 6 0 436.01 381.59 19.50 o 2 6 0 140.93 160.86 11.34 o 4 6 0 205.39 218.11 14.13 o 6 6 0 87.88 96.70 21.58 o 8 6 0 42.66 51.52 22.19 o 1 7 0 13.86 0.00 6.71 o 3 7 0 19.51 2.44 7.85 o 5 7 0 190.15 264.49 21.69 o 7 7 0 2.36 12.18 19.33 o 0 8 0 5.37 0.00 10.25 o 2 8 0 1.74 2.91 9.10 o 4 8 0 180.75 195.86 15.68 o 6 8 0 41.28 50.30 19.23 o 1 9 0 1400.72 1316.95 31.09 o 3 9 0 770.10 927.67 88.91 o 5 9 0 194.37 251.32 31.30 o 0 10 0 1267.64 1295.46 45.96 o 2 10 0 44.22 74.98 14.05 o 4 10 0 0.00 7.65 27.03 o 1 11 0 68.88 49.07 14.41 o 3 11 0 18.68 13.45 22.72 o 0 12 0 29.74 29.34 20.73 o -9 1 1 11.66 0.00 17.91 o -7 1 1 0.47 0.00 7.65 o -5 1 1 531.11 557.83 10.94 o -3 1 1 172.42 251.84 6.59 o -1 1 1 4742.19 3910.27 29.79 o 1 1 1 548.90 261.09 8.30 o 3 1 1 2622.81 3205.41 34.55 o 5 1 1 333.46 324.03 8.64 o 7 1 1 29.89 38.42 9.87 o 9 1 1 82.49 57.23 22.93 o -10 2 1 46.65 81.09 26.71 o -8 2 1 19.25 21.04 13.40 o -6 2 1 251.77 306.48 16.30 o -4 2 1 615.76 648.89 12.59 o -2 2 1 6934.85 5964.96 46.22 o 0 2 1 1270.39 823.88 10.28 o 2 2 1 0.01 73.53 16.23 o 4 2 1 155.88 138.10 6.94 o 6 2 1 183.50 183.07 12.87 o 8 2 1 1.57 0.00 11.87 o -9 3 1 20.66 0.00 14.88 o -7 3 1 146.42 169.74 14.55 o -5 3 1 691.44 745.78 16.28 o -3 3 1 881.97 825.34 18.15 o -1 3 1 1555.58 1415.35 17.61 o 1 3 1 151.25 163.36 5.73 o 3 3 1 48.80 55.42 8.03 o 5 3 1 907.83 928.14 22.21 o 7 3 1 1.26 0.00 9.80 o 9 3 1 8.13 8.08 20.08 o -8 4 1 460.28 455.04 57.23 o -6 4 1 1464.92 1496.79 28.51 o -4 4 1 2309.49 2424.01 40.20 o -2 4 1 124.72 104.18 7.14 o 0 4 1 92.05 126.20 8.72 o 2 4 1 6361.24 7017.79 64.39 o 4 4 1 118.77 204.09 12.24 o 6 4 1 14.85 28.04 12.00 o 8 4 1 162.74 132.27 32.50 o -9 5 1 13.49 0.00 19.38 o -7 5 1 10.34 37.04 25.08 o -5 5 1 145.40 138.19 16.92 o -3 5 1 1454.20 1679.95 20.99 o -1 5 1 1811.83 1624.00 22.61 o 1 5 1 12.50 38.97 6.72 o 3 5 1 56.77 56.02 12.98 o 5 5 1 231.68 261.06 14.35 o 7 5 1 2340.92 2438.21 182.10 o 9 5 1 164.35 135.90 27.01 o -8 6 1 19.48 7.20 20.50 o -6 6 1 217.88 220.04 30.62 o -4 6 1 421.20 421.62 15.46 o -2 6 1 53.13 34.77 6.67 o 0 6 1 23.08 7.94 6.10 o 2 6 1 76.27 82.34 8.04 o 4 6 1 21.34 23.14 8.28 o 6 6 1 311.08 304.73 54.42 o 8 6 1 54.25 64.78 23.28 o -7 7 1 32.49 22.19 23.45 o -5 7 1 2113.07 2218.87 45.74 o -3 7 1 0.19 0.00 6.47 o -1 7 1 51.71 38.46 8.78 o 1 7 1 76.11 81.63 8.42 o 3 7 1 0.09 0.00 6.87 o 5 7 1 214.30 237.27 20.92 o 7 7 1 234.68 278.96 31.63 o -6 8 1 194.07 214.35 34.37 o -4 8 1 92.66 70.42 12.08 o -2 8 1 1010.55 969.15 33.88 o 0 8 1 60.57 36.43 12.04 o 2 8 1 129.56 126.48 13.76 o 4 8 1 33.61 25.96 12.71 o 6 8 1 237.15 207.23 30.37 o -5 9 1 373.14 437.72 34.17 o -3 9 1 0.19 0.00 10.54 o -1 9 1 206.19 226.85 17.99 o 1 9 1 1113.24 1192.81 29.72 o 3 9 1 632.52 698.40 74.39 o 5 9 1 353.76 427.69 83.58 o -4 10 1 19.18 6.31 28.32 o -2 10 1 48.48 47.72 13.78 o 0 10 1 280.96 282.84 20.00 o 2 10 1 132.61 148.82 16.80 o 4 10 1 78.49 145.18 45.29 o -3 11 1 13.29 0.00 15.78 o -1 11 1 56.54 46.68 14.13 o 1 11 1 30.59 40.60 14.09 o 3 11 1 10.17 6.88 29.85 o 0 12 1 20.11 33.49 14.81 o -10 0 2 502.82 595.69 64.31 o -8 0 2 69.42 67.35 18.05 o -6 0 2 144.61 135.35 16.92 o -4 0 2 11857.24 12763.31 151.18 o -2 0 2 1764.99 2509.97 38.36 o 0 0 2 7826.74 6202.39 112.25 o 2 0 2 203.44 610.52 38.04 o 4 0 2 1235.91 1451.45 24.64 o 6 0 2 2727.52 2867.69 58.79 o 8 0 2 0.03 3.41 21.49 o -9 1 2 291.37 336.91 26.24 o -7 1 2 67.91 46.12 10.12 o -5 1 2 10.53 22.75 4.22 o -3 1 2 82.92 53.56 5.87 o -1 1 2 7818.14 8567.93 61.30 o 1 1 2 6.40 7.42 3.37 o 3 1 2 731.68 584.39 11.36 o 5 1 2 740.91 754.58 13.09 o 7 1 2 192.46 162.76 16.82 o 9 1 2 13.19 12.17 18.96 o -10 2 2 73.82 32.15 24.17 o -8 2 2 299.50 310.26 41.04 o -6 2 2 15.42 12.49 7.07 o -4 2 2 668.39 723.66 13.32 o -2 2 2 3065.81 3229.43 27.82 o 0 2 2 6336.27 6820.16 55.90 o 2 2 2 2439.88 2171.60 25.27 o 4 2 2 257.69 262.79 10.32 o 6 2 2 223.15 244.26 15.46 o 8 2 2 68.05 84.23 16.80 o -9 3 2 141.81 159.65 21.49 o -7 3 2 3.66 0.00 8.00 o -5 3 2 460.02 416.91 13.22 o -3 3 2 5647.01 5168.51 43.85 o -1 3 2 1523.00 2036.34 22.75 o 1 3 2 1542.02 1116.99 14.98 o 3 3 2 9.84 0.37 3.87 o 5 3 2 4.76 0.00 5.03 o 7 3 2 246.93 223.60 19.16 o 9 3 2 1.56 0.00 20.44 o -8 4 2 438.17 486.10 72.41 o -6 4 2 444.82 389.06 16.89 o -4 4 2 0.01 1.48 5.09 o -2 4 2 238.80 192.03 6.64 o 0 4 2 105.44 151.45 6.12 o 2 4 2 6101.88 6440.46 74.23 o 4 4 2 491.18 453.47 15.75 o 6 4 2 32.64 24.17 11.76 o 8 4 2 0.65 0.00 17.50 o -9 5 2 149.40 116.36 26.81 o -7 5 2 610.12 636.87 33.18 o -5 5 2 60.18 61.41 9.82 o -3 5 2 29.95 24.15 7.80 o -1 5 2 34.15 22.75 5.54 o 1 5 2 2271.04 2402.17 28.84 o 3 5 2 884.07 934.96 25.20 o 5 5 2 381.48 381.29 14.98 o 7 5 2 169.76 223.64 26.47 o 9 5 2 86.53 64.01 24.83 o -8 6 2 151.92 119.77 26.38 o -6 6 2 103.07 143.36 29.51 o -4 6 2 1362.94 1279.94 26.36 o -2 6 2 163.34 194.70 14.01 o 0 6 2 4284.89 4414.82 54.51 o 2 6 2 390.67 385.26 12.99 o 4 6 2 31.68 20.54 8.33 o 6 6 2 68.89 77.99 20.18 o 8 6 2 25.93 14.41 22.60 o -7 7 2 11.12 0.00 17.80 o -5 7 2 51.78 85.26 12.41 o -3 7 2 1.32 0.00 6.73 o -1 7 2 755.51 789.92 33.07 o 1 7 2 1.71 0.00 5.29 o 3 7 2 30.81 21.60 8.35 o 5 7 2 259.90 278.48 21.56 o 7 7 2 2.04 0.00 17.97 o -6 8 2 162.84 147.05 36.34 o -4 8 2 19.68 19.45 10.21 o -2 8 2 253.45 297.72 18.55 o 0 8 2 0.27 0.00 7.53 o 2 8 2 52.64 51.93 14.22 o 4 8 2 256.22 235.20 20.78 o 6 8 2 0.16 24.93 18.24 o -5 9 2 41.61 13.59 20.08 o -3 9 2 70.30 116.05 15.44 o -1 9 2 153.95 180.86 19.47 o 1 9 2 412.88 409.73 19.13 o 3 9 2 266.18 303.83 23.57 o 5 9 2 10.97 19.18 19.05 o -4 10 2 213.70 234.09 31.33 o -2 10 2 70.44 42.87 13.87 o 0 10 2 176.81 157.30 16.22 o 2 10 2 1.30 0.00 12.57 o 4 10 2 89.66 90.74 29.60 o -3 11 2 53.41 64.62 17.42 o -1 11 2 30.61 26.13 13.44 o 1 11 2 17.54 0.00 12.15 o 3 11 2 1.04 2.83 30.37 o 0 12 2 0.12 0.00 13.67 o -9 1 3 67.60 76.18 17.19 o -7 1 3 12.16 8.19 8.44 o -5 1 3 2424.84 2613.79 26.28 o -3 1 3 1187.46 939.33 12.94 o -1 1 3 36716.55 38939.66 688.76 o 1 1 3 90.81 174.32 9.04 o 3 1 3 848.66 1038.59 19.74 o 5 1 3 654.92 615.76 11.91 o 7 1 3 68.68 56.87 12.88 o 9 1 3 42.65 85.25 22.51 o -10 2 3 19.18 0.00 20.75 o -8 2 3 5.46 10.79 10.22 o -6 2 3 115.95 133.66 12.04 o -4 2 3 156.17 205.98 7.72 o -2 2 3 973.67 661.05 9.50 o 0 2 3 2568.55 1964.04 44.45 o 2 2 3 416.54 332.64 7.90 o 4 2 3 676.94 641.84 17.93 o 6 2 3 253.78 244.24 13.43 o 8 2 3 16.47 12.79 20.81 o -9 3 3 0.36 16.19 19.30 o -7 3 3 14.33 12.59 9.19 o -5 3 3 871.74 968.94 17.81 o -3 3 3 177.37 200.60 11.38 o -1 3 3 1650.55 1496.50 18.63 o 1 3 3 3916.03 3520.96 37.24 o 3 3 3 717.31 648.45 13.54 o 5 3 3 0.02 0.00 4.91 o 7 3 3 51.01 64.66 16.00 o 9 3 3 9.20 0.00 19.52 o -8 4 3 1219.73 1277.49 112.25 o -6 4 3 227.12 227.40 15.51 o -4 4 3 327.84 370.56 11.01 o -2 4 3 2054.48 2375.10 37.48 o 0 4 3 4593.30 4630.47 43.34 o 2 4 3 336.77 456.87 11.86 o 4 4 3 4.65 6.33 5.93 o 6 4 3 115.17 141.20 15.49 o 8 4 3 586.03 624.55 27.69 o -9 5 3 27.92 0.00 19.60 o -7 5 3 1188.02 1135.61 90.66 o -5 5 3 1105.34 1094.01 23.78 o -3 5 3 134.91 163.98 10.98 o -1 5 3 1288.21 1278.96 23.39 o 1 5 3 477.65 387.40 10.75 o 3 5 3 4856.17 4999.67 57.03 o 5 5 3 723.69 677.52 23.95 o 7 5 3 18.12 24.54 17.54 o 9 5 3 95.37 94.19 26.16 o -8 6 3 6.00 0.00 18.97 o -6 6 3 19.47 7.41 10.63 o -4 6 3 1371.42 1329.00 24.24 o -2 6 3 242.59 259.04 10.64 o 0 6 3 19.22 28.84 5.34 o 2 6 3 151.25 153.73 10.74 o 4 6 3 202.63 217.48 21.34 o 6 6 3 186.24 205.55 24.97 o 8 6 3 45.93 66.85 23.77 o -7 7 3 1.05 0.00 17.31 o -5 7 3 1120.30 1098.89 27.01 o -3 7 3 12.39 2.10 7.28 o -1 7 3 32.92 27.29 8.35 o 1 7 3 7.89 0.00 6.35 o 3 7 3 71.44 59.63 11.99 o 5 7 3 107.91 162.37 21.14 o 7 7 3 250.61 290.63 99.96 o -6 8 3 207.02 222.96 39.75 o -4 8 3 597.32 538.17 18.97 o -2 8 3 967.17 937.38 25.32 o 0 8 3 127.11 130.15 15.09 o 2 8 3 108.39 116.93 14.27 o 4 8 3 135.64 94.68 16.20 o 6 8 3 232.51 183.18 26.71 o -5 9 3 4.85 0.00 16.63 o -3 9 3 345.05 374.90 20.86 o -1 9 3 934.42 829.50 25.22 o 1 9 3 151.52 133.30 14.86 o 3 9 3 175.72 231.79 30.20 o 5 9 3 19.32 18.76 30.53 o -4 10 3 6.04 0.00 14.19 o -2 10 3 28.26 25.12 12.66 o 0 10 3 318.18 346.36 22.33 o 2 10 3 245.24 294.79 23.71 o 4 10 3 6.53 18.00 34.37 o -3 11 3 0.24 0.00 14.37 o -1 11 3 97.83 83.65 15.34 o 1 11 3 33.40 36.68 14.87 o 3 11 3 74.15 65.85 64.48 o 0 12 3 40.34 24.60 16.73 o -10 0 4 186.62 175.37 43.33 o -8 0 4 32.48 22.40 15.11 o -6 0 4 655.36 647.22 36.25 o -4 0 4 1317.25 2017.63 73.43 o -2 0 4 165.93 115.02 8.30 o 0 0 4 2137.72 3298.82 44.26 o 2 0 4 178760.48 162451.27 48904.07 o 4 0 4 167.74 133.47 15.27 o 6 0 4 191.27 236.58 14.81 o 8 0 4 2.74 6.66 23.71 o -9 1 4 81.09 103.79 18.56 o -7 1 4 145.09 202.93 15.00 o -5 1 4 732.07 844.37 14.12 o -3 1 4 2426.07 2253.45 28.13 o -1 1 4 10209.00 9373.44 82.74 o 1 1 4 22221.59 24995.30 303.25 o 3 1 4 235.03 179.39 7.15 o 5 1 4 636.40 613.52 12.08 o 7 1 4 56.85 38.13 12.30 o 9 1 4 30.94 21.88 20.41 o -10 2 4 24.70 31.53 18.57 o -8 2 4 107.60 86.25 13.22 o -6 2 4 67.45 45.96 8.66 o -4 2 4 187.09 155.97 8.67 o -2 2 4 453.34 432.76 7.63 o 0 2 4 4751.86 4812.83 67.58 o 2 2 4 2491.52 2510.00 31.85 o 4 2 4 1222.16 1202.67 19.89 o 6 2 4 12.54 7.20 6.30 o 8 2 4 1.17 0.00 13.93 o -9 3 4 457.80 518.52 96.64 o -7 3 4 240.33 221.80 15.89 o -5 3 4 5.72 3.27 5.54 o -3 3 4 1408.30 1277.42 16.43 o -1 3 4 8.92 55.34 21.37 o 1 3 4 1710.87 1331.29 18.47 o 3 3 4 197.65 167.53 7.58 o 5 3 4 561.84 583.93 15.25 o 7 3 4 458.84 472.02 22.31 o 9 3 4 103.92 74.73 23.77 o -8 4 4 8.06 6.71 23.54 o -6 4 4 0.04 13.72 8.38 o -4 4 4 3332.97 3313.41 33.64 o -2 4 4 7932.81 8861.30 113.18 o 0 4 4 332.91 413.21 9.05 o 2 4 4 38.45 84.87 7.29 o 4 4 4 132.29 169.13 11.59 o 6 4 4 898.31 869.59 39.14 o 8 4 4 291.31 363.99 27.03 o -9 5 4 67.52 46.37 22.88 o -7 5 4 1.08 21.99 12.49 o -5 5 4 159.54 196.63 19.79 o -3 5 4 140.65 148.43 9.59 o -1 5 4 3620.18 3996.28 62.29 o 1 5 4 7401.65 7884.05 78.01 o 3 5 4 22.89 32.29 8.41 o 5 5 4 362.78 408.31 19.28 o 7 5 4 20.31 0.00 16.51 o -8 6 4 17.34 2.51 18.33 o -6 6 4 550.57 578.78 39.93 o -4 6 4 121.50 141.13 11.65 o -2 6 4 125.36 133.73 9.73 o 0 6 4 143.55 118.33 10.58 o 2 6 4 155.13 152.89 19.28 o 4 6 4 3.09 0.00 9.39 o 6 6 4 335.41 336.67 44.95 o 8 6 4 27.76 57.76 23.87 o -7 7 4 16.10 15.56 23.71 o -5 7 4 0.38 9.74 11.33 o -3 7 4 387.57 433.20 14.88 o -1 7 4 122.34 137.20 12.37 o 1 7 4 198.82 197.70 14.00 o 3 7 4 1.20 0.00 7.31 o 5 7 4 97.73 123.06 17.58 o 7 7 4 0.17 0.00 18.51 o -6 8 4 33.74 23.96 17.67 o -4 8 4 0.19 17.50 9.89 o -2 8 4 651.32 636.75 21.51 o 0 8 4 149.22 161.79 15.76 o 2 8 4 146.22 144.41 15.45 o 4 8 4 0.02 0.00 12.38 o 6 8 4 8.36 35.90 18.99 o -5 9 4 3.18 0.00 13.06 o -3 9 4 633.44 677.72 24.03 o -1 9 4 839.63 795.96 24.59 o 1 9 4 448.14 367.93 25.93 o 3 9 4 511.32 532.79 64.05 o 5 9 4 44.59 124.07 156.01 o -4 10 4 97.61 139.43 17.43 o -2 10 4 58.03 21.26 12.73 o 0 10 4 2.08 0.71 10.81 o 2 10 4 834.08 845.84 45.72 o 4 10 4 10.77 0.00 23.15 o -3 11 4 11.59 0.00 17.94 o -1 11 4 12.03 10.71 12.94 o 1 11 4 11.06 18.49 14.08 o 3 11 4 18.83 0.00 20.29 o 0 12 4 0.20 0.00 15.09 o -9 1 5 199.94 219.72 19.11 o -7 1 5 58.94 46.01 9.91 o -5 1 5 916.89 1015.18 21.01 o -3 1 5 2015.11 1669.44 19.69 o -1 1 5 692.29 925.58 24.64 o 1 1 5 24704.28 23319.51 302.37 o 3 1 5 368.85 269.94 7.59 o 5 1 5 530.04 491.92 12.14 o 7 1 5 29.56 8.03 23.29 o 9 1 5 1.85 1.44 18.44 o -10 2 5 9.38 5.86 17.71 o -8 2 5 95.81 104.56 13.85 o -6 2 5 25.24 13.23 7.40 o -4 2 5 890.04 1098.41 19.17 o -2 2 5 466.87 265.64 6.84 o 0 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