#------------------------------------------------------------------------------ #$Date: 2013-08-28 13:42:33 +0300 (Wed, 28 Aug 2013) $ #$Revision: 88054 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/74/2237462.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_2237462_Fobs loop_ _publ_author_name 'Amimoto, Kiichi' 'Nishiguchi, Hiromitsu' _publ_section_title ; A polymorph of 2,4-dinitrophenylhydrazine ; _journal_coeditor_code DS2226 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o425 _journal_volume 69 _journal_year 2013 _space_group_IT_number 9 _symmetry_space_group_name_Hall 'C -2yc' _symmetry_space_group_name_H-M 'C 1 c 1' _cell_angle_alpha 90.000 _cell_angle_beta 123.315 _cell_angle_gamma 90.000 _cell_length_a 12.6970 _cell_length_b 9.1790 _cell_length_c 7.6620 _exptl_crystal_F_000 408.00 _reflns_d_resolution_high 0.7353 _[local]_cod_data_source_file ds2226Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 24DNPH_red_dioxane_0m in Cc' _shelx_refln_list_code 4 _shelx_f_calc_maximum 128.04 _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' 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 3 1 -9 61.99 70.09 2.90 o 2 2 -9 12.12 14.10 1.91 o 4 2 -9 123.44 133.38 6.86 o 3 3 -9 19.04 18.61 2.81 o 4 4 -9 48.28 54.22 3.28 o 0 0 -8 262.97 265.29 11.48 o 2 0 -8 14.17 13.27 2.34 o 4 0 -8 363.65 390.41 15.55 o -1 1 -8 23.88 21.69 2.82 o 1 1 -8 73.22 77.27 3.08 o 3 1 -8 340.83 337.01 9.88 o 0 2 -8 16.63 14.89 2.59 o 2 2 -8 109.69 121.88 6.65 o 4 2 -8 608.42 629.97 42.71 o 1 3 -8 47.85 58.59 3.45 o 3 3 -8 385.96 404.50 15.74 o 2 4 -8 21.91 27.35 2.60 o 4 4 -8 65.69 69.44 3.63 o 1 5 -8 49.38 52.12 3.66 o 3 5 -8 32.22 36.10 3.01 o 5 5 -8 138.35 136.61 6.86 o 2 6 -8 28.92 31.40 3.09 o 4 6 -8 74.02 78.83 4.08 o -3 1 -7 0.16 0.40 0.62 o -1 1 -7 83.16 88.54 4.96 o 1 1 -7 118.40 115.41 7.28 o 3 1 -7 863.42 863.38 44.64 o 5 1 -7 100.88 101.00 4.73 o -2 2 -7 10.77 12.46 2.31 o 0 2 -7 284.69 277.27 11.66 o 2 2 -7 475.93 473.77 19.32 o 4 2 -7 196.40 209.29 8.52 o -1 3 -7 24.84 20.56 2.56 o 1 3 -7 61.31 61.67 3.45 o 3 3 -7 88.01 87.41 4.30 o 5 3 -7 32.37 36.58 2.14 o -2 4 -7 32.65 34.96 3.30 o 0 4 -7 73.40 76.08 4.12 o 2 4 -7 65.98 74.13 3.80 o 4 4 -7 28.05 30.43 2.09 o -1 5 -7 45.61 52.12 3.66 o 1 5 -7 180.11 197.64 8.49 o 3 5 -7 183.48 191.48 8.00 o 5 5 -7 77.42 74.62 3.48 o 0 6 -7 32.98 34.80 3.10 o 2 6 -7 176.75 187.76 7.99 o 4 6 -7 156.32 151.02 6.49 o 1 7 -7 52.10 61.18 3.45 o 3 7 -7 56.81 57.79 3.29 o 5 7 -7 0.73 0.49 0.71 o 4 8 -7 95.52 110.39 5.54 o 5 9 -7 84.34 92.26 4.43 o -4 0 -6 370.82 350.92 14.51 o -2 0 -6 22.96 21.69 1.79 o 0 0 -6 391.32 373.26 14.88 o 2 0 -6 626.58 565.39 22.41 o 4 0 -6 690.20 637.90 24.87 o 6 0 -6 295.78 260.11 11.47 o -5 1 -6 40.46 40.01 2.27 o -3 1 -6 116.27 115.41 6.58 o -1 1 -6 623.29 583.84 22.93 o 1 1 -6 988.77 915.50 42.58 o 3 1 -6 62.50 67.50 3.31 o 5 1 -6 83.65 94.85 4.16 o -4 2 -6 27.87 24.60 2.85 o -2 2 -6 192.33 183.23 8.30 o 0 2 -6 873.73 809.32 42.31 o 2 2 -6 768.63 756.23 28.38 o 4 2 -6 128.36 136.94 5.67 o 6 2 -6 317.98 324.70 14.83 o -3 3 -6 49.12 53.09 3.68 o -1 3 -6 390.99 343.15 14.02 o 1 3 -6 467.30 439.30 17.93 o 3 3 -6 12.60 21.04 3.01 o 5 3 -6 23.11 22.18 2.72 o -4 4 -6 394.10 437.84 19.61 o -2 4 -6 83.66 78.67 4.28 o 0 4 -6 59.51 53.74 3.12 o 2 4 -6 126.95 133.70 7.62 o 4 4 -6 24.68 25.74 1.88 o 6 4 -6 6.02 5.67 1.79 o -3 5 -6 97.56 114.60 5.95 o -1 5 -6 39.78 41.44 3.00 o 1 5 -6 263.63 252.67 10.35 o 3 5 -6 212.63 220.30 8.86 o 5 5 -6 159.62 167.53 6.84 o -2 6 -6 40.25 38.36 2.86 o 0 6 -6 64.19 63.29 3.46 o 2 6 -6 417.28 375.52 14.73 o 4 6 -6 1485.56 1563.44 57.37 o 6 6 -6 302.39 322.11 12.56 o -1 7 -6 161.88 167.37 7.47 o 1 7 -6 120.37 130.46 6.49 o 3 7 -6 14.90 12.95 1.93 o 5 7 -6 143.20 152.80 6.18 o 0 8 -6 27.88 31.89 2.89 o 2 8 -6 26.47 24.28 2.20 o 4 8 -6 117.90 120.10 5.76 o 6 8 -6 44.84 51.96 2.96 o 3 9 -6 146.26 165.10 6.84 o 5 9 -6 97.93 107.96 5.08 o 6 10 -6 48.66 57.79 2.97 o -7 1 -5 0.36 0.65 0.62 o -5 1 -5 60.23 60.54 3.61 o -3 1 -5 46.77 44.03 2.79 o -1 1 -5 1220.45 1093.71 51.27 o 1 1 -5 347.44 333.44 15.40 o 3 1 -5 1203.68 1211.06 46.13 o 5 1 -5 481.59 452.89 22.10 o -6 2 -5 26.82 32.86 3.00 o -4 2 -5 389.42 357.72 14.37 o -2 2 -5 622.74 564.26 21.79 o 0 2 -5 601.79 573.32 22.78 o 2 2 -5 368.12 381.51 17.16 o 4 2 -5 563.30 587.40 26.61 o 6 2 -5 75.92 69.12 2.99 o -5 3 -5 25.28 20.23 2.56 o -3 3 -5 35.69 38.85 2.46 o -1 3 -5 155.31 131.27 5.97 o 1 3 -5 81.33 86.92 3.98 o 3 3 -5 480.06 494.65 18.95 o 5 3 -5 1533.57 1610.54 89.65 o -6 4 -5 9.24 8.58 1.58 o -4 4 -5 99.29 98.90 4.96 o -2 4 -5 112.04 103.43 6.29 o 0 4 -5 114.46 112.33 5.14 o 2 4 -5 577.64 599.22 22.85 o 4 4 -5 26.59 28.97 3.70 o 6 4 -5 180.32 190.35 7.22 o -5 5 -5 66.28 82.55 4.35 o -3 5 -5 331.15 353.35 14.02 o -1 5 -5 186.96 173.68 7.49 o 1 5 -5 55.26 43.86 4.47 o 3 5 -5 162.28 161.22 6.52 o 5 5 -5 218.68 232.27 8.73 o -4 6 -5 30.85 32.53 3.00 o -2 6 -5 128.21 123.18 6.42 o 0 6 -5 344.55 327.45 12.89 o 2 6 -5 1438.99 1400.60 52.10 o 4 6 -5 470.41 499.51 18.34 o 6 6 -5 51.50 52.77 2.33 o -3 7 -5 103.27 120.91 6.14 o -1 7 -5 88.74 86.92 4.14 o 1 7 -5 16.56 16.51 1.47 o 3 7 -5 43.28 43.22 2.31 o 5 7 -5 1038.32 1063.28 53.88 o 7 7 -5 629.04 537.39 24.76 o -2 8 -5 85.18 81.09 4.19 o 0 8 -5 139.26 157.49 6.82 o 2 8 -5 14.93 18.29 1.94 o 4 8 -5 219.21 223.70 8.87 o 6 8 -5 528.09 540.95 35.62 o -1 9 -5 118.47 126.42 6.28 o 1 9 -5 155.80 167.53 6.84 o 3 9 -5 129.03 132.89 6.32 o 5 9 -5 281.31 295.24 11.40 o 7 9 -5 478.00 484.62 21.52 o 2 10 -5 336.10 409.35 18.02 o 4 10 -5 14.31 15.54 1.74 o 6 10 -5 6.90 7.93 1.05 o -8 0 -4 368.89 376.01 15.52 o -6 0 -4 57.89 58.43 3.45 o 6 0 -4 6896.89 6523.42 239.24 o -9 1 -4 47.92 51.32 2.71 o -7 1 -4 152.33 157.98 7.45 o 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11.89 o 3 5 -4 215.96 214.15 8.53 o 5 5 -4 194.27 188.09 7.37 o 7 5 -4 350.93 374.07 15.70 o -6 6 -4 18.86 21.37 2.52 o -4 6 -4 26.67 22.82 2.37 o -2 6 -4 597.13 493.36 20.06 o 0 6 -4 1820.01 1802.19 66.58 o 2 6 -4 796.67 797.50 36.16 o 4 6 -4 308.26 307.05 11.90 o 6 6 -4 131.28 142.76 5.69 o -5 7 -4 212.66 224.50 9.34 o -3 7 -4 138.84 149.56 6.49 o -1 7 -4 37.73 36.74 2.27 o 1 7 -4 315.22 308.84 12.06 o 3 7 -4 1207.30 1242.46 55.34 o 5 7 -4 753.51 780.67 28.91 o 7 7 -4 348.40 353.35 13.42 o -4 8 -4 23.79 29.14 2.60 o -2 8 -4 39.33 34.64 2.87 o 0 8 -4 203.99 206.21 8.35 o 2 8 -4 49.09 54.71 2.65 o 4 8 -4 478.29 502.91 19.56 o 6 8 -4 207.08 198.77 7.71 o -3 9 -4 36.41 39.17 2.75 o -1 9 -4 160.72 171.09 7.01 o 1 9 -4 56.15 62.48 3.14 o 3 9 -4 249.04 269.18 10.39 o 5 9 -4 189.68 177.56 7.18 o 7 9 -4 12.67 12.95 1.50 o 0 10 -4 473.62 548.55 25.49 o 2 10 -4 24.37 25.25 2.20 o 4 10 -4 32.25 37.23 2.34 o 6 10 -4 19.18 16.02 1.69 o 3 11 -4 42.75 43.70 2.75 o 5 11 -4 27.15 30.27 2.48 o 7 11 -4 178.94 184.20 7.83 o -9 1 -3 29.32 33.99 3.27 o -7 1 -3 40.77 38.20 2.62 o -5 1 -3 959.77 873.74 33.69 o -3 1 -3 776.38 696.34 31.91 o -1 1 -3 2208.84 2215.01 186.63 o 1 1 -3 1297.28 1258.81 70.47 o 3 1 -3 229.78 231.63 10.51 o 5 1 -3 84.53 102.62 5.24 o -10 2 -3 34.10 42.25 3.29 o -8 2 -3 316.94 308.84 12.53 o -6 2 -3 536.93 489.64 20.22 o -4 2 -3 1071.31 1011.97 37.80 o -2 2 -3 379.95 382.99 15.86 o 0 2 -3 1609.57 1611.19 61.24 o 2 2 -3 479.11 459.37 29.69 o 4 2 -3 303.67 277.76 10.73 o 6 2 -3 79.01 84.33 4.11 o -9 3 -3 19.16 26.06 2.60 o -7 3 -3 7.39 7.12 1.30 o -5 3 -3 200.32 174.81 7.18 o -3 3 -3 89.85 95.98 4.32 o -1 3 -3 570.35 572.35 26.01 o 1 3 -3 3828.38 3739.53 141.95 o 3 3 -3 13.87 13.11 0.82 o 5 3 -3 911.71 960.50 50.09 o 7 3 -3 382.87 407.41 16.88 o -10 4 -3 1.79 2.91 1.23 o -8 4 -3 98.84 106.83 5.55 o -6 4 -3 186.32 181.13 7.66 o -4 4 -3 174.43 178.86 7.34 o -2 4 -3 845.02 862.08 32.10 o 0 4 -3 103.86 100.52 5.24 o 2 4 -3 297.73 292.00 11.46 o 4 4 -3 355.24 404.50 14.81 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66.06 o 2 2 -2 2561.38 2465.02 92.53 o 4 2 -2 3371.60 3846.52 137.41 o 6 2 -2 618.59 630.13 48.50 o 8 2 -2 439.00 491.58 21.09 o -9 3 -2 307.82 322.11 12.82 o -7 3 -2 502.16 452.89 18.46 o -5 3 -2 41.03 39.98 2.10 o -3 3 -2 245.87 206.69 5.62 o -1 3 -2 1399.54 1435.53 37.21 o 1 3 -2 1362.91 1482.99 57.15 o 3 3 -2 1583.98 1692.77 61.77 o 5 3 -2 417.45 450.95 25.59 o 7 3 -2 1504.61 1619.12 67.68 o -10 4 -2 145.30 163.00 7.15 o -8 4 -2 0.62 1.46 0.65 o -6 4 -2 38.41 39.01 4.45 o -4 4 -2 111.80 115.62 3.35 o -2 4 -2 141.44 136.92 3.89 o 0 4 -2 105.22 93.72 5.42 o 2 4 -2 2336.38 2356.57 89.90 o 4 4 -2 250.44 254.29 9.26 o 6 4 -2 944.02 1020.39 36.73 o 8 4 -2 4.82 5.18 0.74 o -9 5 -2 11.14 10.84 1.92 o -7 5 -2 334.09 310.94 12.06 o -5 5 -2 469.34 466.62 12.29 o -3 5 -2 483.28 487.03 12.77 o -1 5 -2 474.20 438.33 19.79 o 1 5 -2 250.71 253.96 10.10 o 3 5 -2 695.28 760.76 33.39 o 5 5 -2 653.90 706.70 30.29 o 7 5 -2 49.57 49.85 2.32 o -8 6 -2 5.84 6.80 1.24 o -6 6 -2 572.09 490.45 19.53 o -4 6 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