#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:28:22 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181170 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/49/2224951.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_2224951_Fobs loop_ _publ_author_name 'Neunfeldt, Patr\'icia D.' 'Duval, Auri R.' 'Cunico, Wilson' 'Wardell, Solange M. S. V.' 'Tiekink, Edward R. T.' 'Wardell, James L.' _publ_section_title ; (E)-1-(2,4-Dinitrophenyl)-2-pentylidenehydrazine ; _journal_coeditor_code FJ2271 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o483 _journal_page_last o484 _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 106.159 _cell_angle_gamma 90.000 _cell_length_a 31.1620 _cell_length_b 4.4930 _cell_length_c 18.7329 _exptl_crystal_F_000 1120.00 _reflns_d_resolution_high 0.8409 _cod_data_source_file fj2271Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 0074' _shelx_refln_list_code 4 _shelx_f_calc_maximum 298.20 _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 6 0 0 15365.47 15686.39 310.11 o 8 0 0 11991.41 11582.70 205.97 o 10 0 0 2858.43 2475.87 112.93 o 12 0 0 2927.31 3540.25 259.08 o 14 0 0 230.29 285.76 52.68 o 16 0 0 3407.83 3404.43 125.65 o 18 0 0 1406.00 1396.47 66.00 o 20 0 0 1504.60 1431.51 46.85 o 22 0 0 7.95 41.56 70.27 o 24 0 0 14378.96 14169.93 994.45 o 26 0 0 24882.23 26432.32 1055.65 o 28 0 0 88.55 109.93 99.69 o 30 0 0 2061.26 1882.55 114.05 o 32 0 0 121.56 154.90 125.18 o 34 0 0 766.89 851.81 142.24 o 1 1 0 155.71 204.99 83.55 o 3 1 0 5541.78 5435.72 204.76 o 5 1 0 27146.22 25606.01 836.86 o 7 1 0 8622.16 7694.73 163.18 o 9 1 0 1178.45 1226.70 69.51 o 11 1 0 12.07 12.81 36.87 o 13 1 0 104.06 176.52 54.12 o 15 1 0 1333.09 1425.39 57.62 o 17 1 0 1161.26 1241.95 79.91 o 19 1 0 8.62 10.39 43.92 o 21 1 0 2565.27 2655.85 158.35 o 23 1 0 166.77 159.03 34.22 o 25 1 0 816.86 1022.29 62.60 o 27 1 0 197.66 132.96 78.68 o 29 1 0 2690.33 2589.97 220.37 o 31 1 0 785.90 710.13 35.32 o 33 1 0 118.63 61.02 67.77 o 0 2 0 4560.69 3796.36 193.15 o 2 2 0 210.55 340.57 158.18 o 4 2 0 24.32 -103.47 68.98 o 6 2 0 2269.95 2007.33 158.77 o 8 2 0 1410.65 1369.34 135.26 o 10 2 0 1293.73 1208.15 106.99 o 12 2 0 7063.08 6919.47 205.63 o 14 2 0 2920.29 2459.58 109.21 o 16 2 0 273.39 223.15 62.93 o 18 2 0 907.63 1122.38 44.70 o 20 2 0 96.04 83.07 55.96 o 22 2 0 98.07 572.23 151.52 o 24 2 0 0.99 -39.63 76.91 o 26 2 0 196.84 153.64 73.10 o 28 2 0 18.08 56.15 122.34 o 30 2 0 28.47 56.83 115.30 o 32 2 0 58.30 199.39 39.33 o 1 3 0 746.45 829.47 48.39 o 3 3 0 451.06 206.47 79.92 o 5 3 0 162.90 141.50 50.47 o 7 3 0 499.42 585.05 79.03 o 9 3 0 675.90 608.82 79.62 o 11 3 0 66.23 32.25 42.96 o 13 3 0 310.92 302.26 30.83 o 15 3 0 44.65 83.23 118.55 o 17 3 0 533.26 480.78 187.30 o 19 3 0 9.25 27.69 74.68 o 21 3 0 411.98 480.45 106.23 o 23 3 0 31.80 -55.28 64.94 o 25 3 0 123.19 296.33 183.66 o 29 3 0 345.14 396.03 49.02 o 2 4 0 48.86 114.73 81.20 o 4 4 0 277.79 313.42 34.63 o 6 4 0 105.57 190.14 46.62 o 8 4 0 1142.28 1181.84 83.25 o 10 4 0 13.87 -9.99 49.95 o 12 4 0 172.13 145.03 46.92 o 14 4 0 74.03 103.23 49.95 o 16 4 0 242.26 343.16 166.51 o 18 4 0 601.24 585.98 55.95 o 20 4 0 3.09 119.88 49.95 o 3 5 0 74.18 103.23 53.28 o 5 5 0 1227.39 1625.54 341.34 o 9 5 0 456.74 429.59 76.59 o 11 5 0 0.02 -66.00 44.00 o -35 1 1 213.75 263.14 82.40 o -33 1 1 342.25 421.44 45.18 o -31 1 1 12.34 12.44 35.01 o -29 1 1 16.21 52.36 23.83 o -27 1 1 896.17 1196.49 117.51 o -25 1 1 669.62 865.72 186.00 o -23 1 1 1679.60 1887.27 169.76 o -21 1 1 1673.41 1512.43 62.47 o -19 1 1 1139.14 1061.40 48.93 o -17 1 1 1456.05 1356.74 72.14 o -15 1 1 1610.65 1626.19 69.74 o -13 1 1 3.33 -7.41 29.41 o -11 1 1 1126.04 1083.97 56.62 o -9 1 1 315.52 335.10 57.64 o -7 1 1 6.56 -17.02 25.35 o -5 1 1 13783.79 12646.24 454.06 o -3 1 1 234.75 236.95 42.51 o -1 1 1 738.81 749.98 36.81 o 1 1 1 228.59 266.33 49.05 o 3 1 1 7451.14 6827.73 376.98 o 5 1 1 3.76 48.17 35.00 o 7 1 1 5478.11 5359.58 146.44 o 9 1 1 839.41 775.40 28.97 o 11 1 1 2665.37 2427.35 61.61 o 13 1 1 646.42 467.80 46.63 o 15 1 1 235.42 182.24 42.03 o 17 1 1 1455.19 1411.98 60.01 o 19 1 1 2793.22 2550.19 69.00 o 21 1 1 3712.70 3882.47 83.18 o 23 1 1 50.82 -57.41 81.46 o 25 1 1 575.88 591.31 125.07 o 27 1 1 213.77 176.36 72.00 o 29 1 1 86.95 137.27 77.53 o 31 1 1 133.54 137.54 43.66 o 33 1 1 268.96 242.28 49.70 o -32 2 1 71.67 91.53 39.82 o -30 2 1 5.31 -15.54 38.72 o -28 2 1 140.17 139.29 52.44 o -26 2 1 1.20 5.89 108.15 o -24 2 1 13.06 54.21 54.24 o -22 2 1 2112.25 2141.73 78.97 o -20 2 1 103.80 157.07 54.52 o -18 2 1 3.89 -1.24 15.19 o -16 2 1 61.30 67.31 17.58 o -14 2 1 14.96 33.99 41.72 o -12 2 1 7522.38 7490.87 213.18 o -10 2 1 15751.49 14664.39 808.89 o -8 2 1 3369.29 2947.03 160.54 o -6 2 1 576.89 511.94 47.67 o -4 2 1 374.69 318.29 91.58 o -2 2 1 1282.30 1231.64 343.00 o 0 2 1 41.81 227.83 86.04 o 2 2 1 2117.80 2120.56 68.90 o 4 2 1 7305.20 6621.45 219.51 o 6 2 1 1545.49 1281.84 100.46 o 8 2 1 183.19 318.13 48.14 o 10 2 1 36.95 44.28 70.56 o 12 2 1 352.77 364.94 55.47 o 14 2 1 2820.70 2683.85 61.84 o 16 2 1 3247.97 3026.46 279.33 o 18 2 1 155.33 107.82 50.16 o 20 2 1 167.46 124.22 37.44 o 22 2 1 8.67 187.33 172.48 o 24 2 1 175.99 278.54 434.58 o 26 2 1 291.34 267.85 64.81 o 28 2 1 14.81 180.31 242.66 o 30 2 1 2.98 -24.73 351.33 o 32 2 1 441.03 568.50 54.83 o -29 3 1 99.57 106.56 49.95 o -27 3 1 9.00 114.75 144.86 o -25 3 1 105.55 323.02 79.92 o -21 3 1 213.14 304.82 96.57 o -19 3 1 278.31 304.48 33.79 o -17 3 1 15.48 18.82 28.77 o -15 3 1 1095.26 1651.38 73.30 o -13 3 1 378.07 420.50 84.12 o -11 3 1 350.27 180.40 75.49 o -9 3 1 121.35 71.67 35.57 o -7 3 1 101.98 33.27 51.80 o -3 3 1 1405.36 1495.61 163.96 o -1 3 1 63.69 3.33 79.92 o 1 3 1 128.89 195.24 51.91 o 3 3 1 82.14 58.73 38.30 o 5 3 1 18.13 32.32 41.05 o 7 3 1 2318.23 1935.52 152.26 o 9 3 1 1369.01 1232.06 180.22 o 11 3 1 246.35 271.44 52.78 o 13 3 1 85.11 115.33 26.95 o 15 3 1 260.58 227.25 24.00 o 17 3 1 303.02 339.15 119.43 o 19 3 1 608.63 619.52 27.08 o 21 3 1 2146.47 2493.11 667.69 o 23 3 1 51.11 41.20 147.86 o 25 3 1 91.72 259.40 69.94 o 27 3 1 30.60 206.47 59.94 o -24 4 1 300.61 300.56 64.94 o -22 4 1 104.10 166.51 76.59 o -20 4 1 523.14 667.01 268.08 o -18 4 1 2255.91 2127.18 178.16 o -14 4 1 1.07 126.55 43.29 o -12 4 1 243.38 43.29 59.94 o -10 4 1 379.68 451.03 208.13 o -8 4 1 1414.63 1485.28 80.84 o -6 4 1 119.85 50.46 42.36 o -4 4 1 2.05 -17.80 27.33 o -2 4 1 264.36 241.05 64.30 o 0 4 1 101.50 131.12 54.95 o 2 4 1 531.74 504.97 61.61 o 4 4 1 0.25 20.60 79.92 o 6 4 1 939.87 785.40 77.83 o 8 4 1 526.51 427.74 164.84 o 10 4 1 464.01 650.47 57.37 o 12 4 1 362.08 166.51 63.27 o 14 4 1 88.80 -16.65 73.26 o 16 4 1 194.60 156.52 56.61 o 18 4 1 304.36 437.01 59.19 o 20 4 1 198.46 141.97 186.49 o 22 4 1 186.51 146.53 59.94 o -11 5 1 312.79 305.80 111.56 o -9 5 1 205.16 106.56 49.95 o -7 5 1 213.78 306.37 79.92 o -5 5 1 841.36 1022.35 93.24 o 1 5 1 22.61 -13.32 29.97 o 5 5 1 267.40 359.43 68.27 o 7 5 1 526.45 406.28 69.93 o 9 5 1 226.40 219.79 83.25 o 11 5 1 37.75 196.48 76.59 o -36 0 2 180.48 244.98 123.22 o -34 0 2 762.26 747.74 153.81 o -32 0 2 309.04 307.96 121.13 o -30 0 2 4.69 67.95 56.20 o -28 0 2 357.37 380.74 78.67 o -26 0 2 2014.76 2149.06 303.24 o -24 0 2 83.95 -31.23 128.21 o -22 0 2 3089.47 3118.98 77.09 o -20 0 2 50.91 38.11 16.36 o -18 0 2 77.84 90.58 111.32 o -16 0 2 2409.99 2456.26 135.47 o -14 0 2 8340.62 8456.38 344.79 o -12 0 2 10877.45 11429.23 339.32 o -10 0 2 19125.26 19653.99 511.93 o -8 0 2 30856.97 28071.28 598.43 o -6 0 2 9973.64 10349.13 164.57 o -4 0 2 11118.15 10305.96 273.74 o 2 0 2 2453.01 2342.45 46.04 o 4 0 2 27130.87 27987.50 583.44 o 6 0 2 4382.63 5209.11 198.03 o 8 0 2 363.83 620.18 101.57 o 10 0 2 7316.63 8355.18 610.64 o 12 0 2 0.00 -2.33 66.95 o 14 0 2 1724.02 1858.63 172.68 o 16 0 2 1319.78 1399.96 166.31 o 18 0 2 0.83 15.76 24.01 o 20 0 2 1048.88 1102.24 102.03 o 22 0 2 4728.60 4717.09 144.12 o 24 0 2 713.13 639.04 148.43 o 26 0 2 208.59 297.87 63.27 o 28 0 2 3140.93 3496.67 209.80 o 30 0 2 721.52 669.69 46.92 o 32 0 2 18.47 58.26 151.09 o 34 0 2 282.76 272.01 228.11 o -35 1 2 22.45 33.26 26.07 o -33 1 2 77.91 113.38 39.63 o -31 1 2 158.66 169.44 66.33 o -29 1 2 1110.50 1178.39 89.52 o -27 1 2 443.50 391.67 53.49 o -25 1 2 381.86 416.23 61.67 o -23 1 2 2045.83 2533.09 78.58 o -21 1 2 682.87 622.85 50.20 o -19 1 2 32.63 64.37 45.39 o -17 1 2 196.04 254.78 50.56 o -15 1 2 6949.99 7612.06 270.97 o -13 1 2 109.77 86.94 30.44 o -11 1 2 1593.86 1777.45 85.70 o -9 1 2 1155.24 1131.64 35.60 o -7 1 2 1061.36 1089.68 37.70 o -5 1 2 6145.93 5996.58 180.26 o -3 1 2 16500.35 16262.85 393.18 o -1 1 2 10484.08 10487.25 439.81 o 1 1 2 147.21 198.33 80.75 o 3 1 2 44029.36 45625.50 1533.11 o 5 1 2 1651.37 1509.59 53.33 o 7 1 2 3009.22 3321.96 88.57 o 9 1 2 877.88 779.79 50.27 o 11 1 2 2274.07 2630.93 70.64 o 13 1 2 3379.05 3566.49 106.48 o 15 1 2 3839.31 4088.54 185.21 o 17 1 2 14.12 71.98 80.13 o 19 1 2 2062.42 2013.54 91.03 o 21 1 2 564.14 570.64 40.79 o 23 1 2 343.05 323.68 89.33 o 25 1 2 258.12 129.96 95.00 o 27 1 2 247.46 277.91 87.48 o 29 1 2 810.30 766.64 95.65 o 31 1 2 119.19 128.99 51.37 o 33 1 2 206.40 231.42 49.12 o -32 2 2 9.55 29.20 44.92 o -30 2 2 511.66 513.51 81.47 o -28 2 2 50.98 117.12 40.95 o -26 2 2 5.73 -34.49 22.99 o -24 2 2 198.20 273.40 28.33 o -22 2 2 3.67 52.67 86.65 o -20 2 2 2044.07 1946.06 134.53 o -18 2 2 0.16 18.19 29.04 o -16 2 2 101.23 90.89 30.16 o -14 2 2 29.26 12.89 20.61 o -12 2 2 606.62 764.18 65.78 o -10 2 2 1164.79 1246.98 100.46 o -8 2 2 877.64 1047.32 91.45 o -6 2 2 315.80 275.69 88.25 o -4 2 2 990.36 961.07 133.12 o -2 2 2 1225.03 1176.46 56.61 o 0 2 2 3085.27 2703.44 141.53 o 2 2 2 903.45 1077.60 125.27 o 4 2 2 2398.53 2494.25 131.70 o 6 2 2 0.89 -3.59 66.24 o 8 2 2 16.16 -8.66 40.91 o 10 2 2 144.39 165.99 36.93 o 12 2 2 4.80 -10.98 48.19 o 14 2 2 520.61 658.93 89.92 o 16 2 2 713.58 640.88 97.06 o 18 2 2 629.55 524.28 239.77 o 20 2 2 254.35 70.84 42.69 o 22 2 2 2.32 236.06 120.00 o 24 2 2 89.48 210.70 258.09 o 26 2 2 37.50 18.49 49.79 o 28 2 2 122.69 152.31 123.81 o 30 2 2 70.64 25.80 253.09 o -29 3 2 786.17 1039.00 79.92 o -27 3 2 368.57 526.58 259.75 o -25 3 2 64.62 -85.04 76.59 o -23 3 2 337.43 377.10 43.67 o -21 3 2 16.41 -33.04 23.49 o -19 3 2 702.53 757.82 45.87 o -17 3 2 0.50 17.32 22.17 o -15 3 2 2.58 -28.25 61.04 o -13 3 2 359.20 243.75 30.28 o -11 3 2 0.94 85.95 87.28 o -9 3 2 838.75 710.92 66.60 o -7 3 2 3085.66 3141.47 159.85 o -5 3 2 1191.47 1082.16 94.91 o -3 3 2 1709.91 2224.68 276.40 o -1 3 2 816.57 925.96 129.88 o 1 3 2 111.75 111.41 58.16 o 3 3 2 259.45 382.24 95.17 o 5 3 2 410.87 338.72 87.00 o 7 3 2 910.77 870.63 30.56 o 9 3 2 111.73 174.61 43.74 o 11 3 2 214.46 154.34 53.50 o 13 3 2 147.29 159.82 73.93 o 15 3 2 2.81 44.89 32.14 o 17 3 2 360.14 315.28 54.17 o 19 3 2 146.23 193.62 50.98 o 21 3 2 810.50 755.08 159.54 o 23 3 2 117.99 96.57 63.27 o 25 3 2 4.13 217.67 125.30 o 27 3 2 0.00 -67.02 44.68 o -24 4 2 494.94 257.77 55.61 o -22 4 2 810.59 748.39 188.15 o -20 4 2 327.07 286.39 73.26 o -18 4 2 812.18 635.11 63.20 o -16 4 2 1.43 65.55 101.57 o -14 4 2 69.80 176.50 56.61 o -12 4 2 245.55 319.69 59.94 o -10 4 2 1.59 -68.07 45.38 o -8 4 2 44.59 72.39 34.52 o -6 4 2 10.33 -114.89 76.59 o -4 4 2 10.44 129.88 69.93 o -2 4 2 5.01 64.30 20.60 o 2 4 2 1015.37 1228.80 96.57 o 4 4 2 153.16 206.12 38.38 o 6 4 2 694.76 574.69 51.76 o 8 4 2 721.27 672.67 88.25 o 10 4 2 49.70 -66.78 44.52 o 12 4 2 15.23 -23.31 66.60 o 14 4 2 150.04 220.84 54.40 o 16 4 2 134.40 195.74 52.01 o 18 4 2 0.16 -13.26 64.38 o 20 4 2 6.73 40.06 71.40 o 22 4 2 19.92 -25.11 96.12 o -13 5 2 53.10 306.37 69.93 o -11 5 2 111.63 376.31 79.92 o -9 5 2 69.61 482.87 79.92 o -7 5 2 163.15 253.09 76.59 o -5 5 2 363.76 429.59 69.93 o 3 5 2 1084.29 1078.12 321.36 o 5 5 2 336.17 166.51 99.90 o 7 5 2 4.92 224.15 99.90 o 9 5 2 112.86 188.79 148.19 o -35 1 3 46.84 69.82 43.28 o -33 1 3 66.57 145.58 43.79 o -31 1 3 98.26 70.53 24.41 o -29 1 3 120.15 213.43 50.71 o -27 1 3 2143.85 2183.48 117.07 o -25 1 3 4360.89 4728.83 118.39 o -23 1 3 845.11 823.67 39.23 o -21 1 3 1820.99 1713.18 46.65 o -19 1 3 818.14 895.42 52.84 o -17 1 3 1819.27 1823.56 74.51 o -15 1 3 7940.46 8092.95 159.31 o -13 1 3 2289.30 2481.91 70.49 o -11 1 3 24.71 10.52 21.76 o -9 1 3 3703.75 3417.19 74.53 o -7 1 3 1055.65 864.06 24.78 o -5 1 3 144.42 162.71 41.68 o -3 1 3 522.71 487.50 40.68 o -1 1 3 52122.40 48285.31 1027.07 o 1 1 3 9898.61 9107.29 509.50 o 3 1 3 23306.39 23642.83 1130.80 o 5 1 3 3824.73 3457.03 94.41 o 7 1 3 448.99 469.16 38.55 o 9 1 3 24000.59 24780.96 531.68 o 11 1 3 20176.01 20514.71 573.87 o 13 1 3 1532.41 1637.43 112.49 o 15 1 3 1124.56 955.18 55.12 o 17 1 3 902.80 730.00 91.18 o 19 1 3 461.43 473.79 48.81 o 21 1 3 0.03 264.22 376.31 o 23 1 3 877.35 914.08 46.14 o 25 1 3 2819.51 3141.91 143.20 o 27 1 3 0.06 65.33 72.31 o 29 1 3 1176.12 1003.52 168.23 o 31 1 3 74.31 136.22 69.24 o 33 1 3 113.97 12.25 96.44 o -34 2 3 95.99 109.89 36.28 o -32 2 3 21.72 211.02 103.23 o -30 2 3 9.99 -32.72 21.82 o -28 2 3 64.19 47.69 41.82 o -26 2 3 137.04 141.36 17.68 o -24 2 3 11.79 1.87 21.15 o -22 2 3 674.56 719.14 51.38 o -20 2 3 5723.27 5767.33 185.54 o -18 2 3 205.31 141.43 17.80 o -16 2 3 49.19 41.54 29.04 o -14 2 3 161.37 194.60 25.72 o -12 2 3 258.94 215.06 28.50 o -10 2 3 9.36 48.94 27.21 o -8 2 3 2430.33 2529.36 75.50 o -6 2 3 335.89 354.70 33.37 o -4 2 3 12.78 133.82 27.91 o -2 2 3 147.07 201.51 45.93 o 0 2 3 61.82 63.80 71.30 o 2 2 3 98.70 171.69 69.16 o 4 2 3 6242.08 6089.69 143.64 o 6 2 3 4427.02 4340.84 142.03 o 8 2 3 2236.62 1980.38 101.02 o 10 2 3 740.00 683.56 71.43 o 12 2 3 230.36 256.53 62.28 o 14 2 3 1122.15 1117.66 59.57 o 16 2 3 1337.85 1075.79 198.14 o 18 2 3 323.69 318.81 64.94 o 20 2 3 1152.58 1178.14 71.23 o 22 2 3 1.48 52.11 79.79 o 24 2 3 2.47 12.54 73.18 o 26 2 3 90.52 90.03 141.80 o 28 2 3 178.55 47.77 110.95 o 30 2 3 109.55 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