#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/18/2221881.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_2221881_Fobs loop_ _publ_author_name 'Salhin, Abdussalam' 'Abdul Razak, Norfarhah' 'Rahman, I. A.' _publ_section_title ; 1-[(Bromomethyl)(phenyl)methylene]-2-(2,4-dinitrophenyl)hydrazine ; _journal_coeditor_code AT2763 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1221 _journal_page_last o1222 _journal_volume 65 _journal_year 2009 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 91.903 _cell_angle_gamma 90.000 _cell_length_a 13.0803 _cell_length_b 15.3626 _cell_length_c 14.1512 _exptl_crystal_F_000 1520.00 _reflns_d_resolution_high 0.6439 _[local]_cod_data_source_file at2763Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' far1m in P2(1)/n (100K)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 495.96 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 5281.52 5528.90 151.67 o 4 0 0 17905.42 19506.90 315.10 o 6 0 0 22133.53 23912.01 439.51 o 8 0 0 10845.80 10737.47 201.11 o 10 0 0 3703.03 3644.56 74.37 o 12 0 0 2.11 5.29 20.03 o 14 0 0 14.48 30.00 21.31 o 16 0 0 407.49 462.66 36.27 o 18 0 0 78.43 49.63 47.63 o 20 0 0 461.93 503.64 61.42 o 1 1 0 6694.25 6585.91 225.58 o 2 1 0 1585.78 1684.67 27.11 o 3 1 0 14162.64 15064.21 172.29 o 4 1 0 818.31 779.68 18.82 o 5 1 0 674.76 758.55 13.28 o 6 1 0 1197.51 1314.35 20.79 o 7 1 0 226.17 246.50 8.37 o 8 1 0 744.71 831.47 17.10 o 9 1 0 24.83 24.31 8.28 o 10 1 0 10.47 33.58 8.33 o 11 1 0 25.76 23.00 9.18 o 12 1 0 70.11 64.78 11.56 o 13 1 0 46.71 64.28 14.95 o 14 1 0 836.00 844.09 25.74 o 15 1 0 33.73 29.44 17.70 o 16 1 0 520.79 554.66 25.90 o 17 1 0 14.65 34.63 29.37 o 18 1 0 839.40 954.98 47.83 o 19 1 0 15.71 4.22 34.06 o 20 1 0 87.44 87.83 35.44 o 0 2 0 348.20 385.32 11.02 o 1 2 0 1008.26 927.12 19.86 o 2 2 0 88557.80 81113.75 1833.80 o 3 2 0 1211.80 1138.85 15.29 o 4 2 0 40094.72 40540.08 435.35 o 5 2 0 2581.54 2729.52 41.15 o 6 2 0 6692.34 6290.73 84.19 o 7 2 0 323.47 498.78 15.01 o 8 2 0 11337.75 11491.06 142.00 o 9 2 0 148.72 143.29 8.38 o 10 2 0 1027.30 1044.26 19.50 o 11 2 0 7.38 15.78 10.49 o 12 2 0 242.61 261.23 13.33 o 13 2 0 11.87 25.12 11.99 o 14 2 0 160.01 195.65 16.30 o 15 2 0 87.51 69.08 16.44 o 16 2 0 190.76 208.90 22.87 o 17 2 0 29.30 34.10 28.61 o 18 2 0 48.04 47.08 31.58 o 19 2 0 116.30 105.23 36.11 o 20 2 0 94.96 61.86 35.65 o 1 3 0 1207.69 1155.53 19.64 o 2 3 0 10083.65 10983.32 120.17 o 3 3 0 4777.81 4821.20 52.86 o 4 3 0 483.28 483.80 8.92 o 5 3 0 195.30 161.84 8.07 o 6 3 0 102.72 137.47 6.36 o 7 3 0 72.39 122.58 6.27 o 8 3 0 669.52 654.05 13.57 o 9 3 0 65.88 96.41 6.74 o 10 3 0 292.54 266.19 9.20 o 11 3 0 27.07 45.68 9.62 o 12 3 0 703.45 726.00 19.72 o 13 3 0 117.89 129.26 15.16 o 14 3 0 101.72 132.39 15.93 o 15 3 0 486.03 523.52 21.31 o 16 3 0 762.56 744.73 41.09 o 17 3 0 173.08 211.91 38.06 o 18 3 0 497.84 478.57 39.83 o 19 3 0 17.39 8.32 36.50 o 20 3 0 566.66 574.20 44.93 o 0 4 0 11930.55 12897.49 274.09 o 1 4 0 18.89 81.92 2.86 o 2 4 0 43788.34 44205.27 648.47 o 3 4 0 301.41 358.52 8.69 o 4 4 0 6494.93 6578.18 71.92 o 5 4 0 843.77 705.46 10.59 o 6 4 0 21154.85 21585.00 245.81 o 7 4 0 2086.64 2267.03 29.07 o 8 4 0 6326.72 6508.25 76.82 o 9 4 0 5754.64 5767.88 73.16 o 10 4 0 1867.14 1978.59 29.35 o 11 4 0 3875.84 3824.09 55.84 o 12 4 0 2583.40 2341.32 41.30 o 13 4 0 5.21 -1.74 12.28 o 14 4 0 80.49 96.67 14.27 o 15 4 0 2.76 -3.81 20.53 o 16 4 0 15.10 13.52 26.77 o 17 4 0 77.40 93.28 31.75 o 18 4 0 2.51 49.59 33.97 o 19 4 0 1.05 30.75 43.18 o 20 4 0 80.22 130.10 38.29 o 1 5 0 27245.91 29401.39 299.63 o 2 5 0 385.47 374.65 6.47 o 3 5 0 3357.48 3582.38 45.71 o 4 5 0 3280.24 3539.00 42.35 o 5 5 0 12847.45 13253.29 142.86 o 6 5 0 6861.44 7106.74 77.62 o 7 5 0 63.45 75.51 5.51 o 8 5 0 5301.81 5533.92 66.00 o 9 5 0 1730.86 1773.23 24.92 o 10 5 0 1820.05 1835.70 28.37 o 11 5 0 813.28 776.33 20.12 o 12 5 0 3523.07 3305.04 51.87 o 13 5 0 9.41 17.67 13.56 o 14 5 0 508.28 571.47 23.80 o 15 5 0 235.87 223.30 20.76 o 16 5 0 559.17 583.50 30.22 o 17 5 0 270.46 273.69 33.91 o 18 5 0 320.15 370.67 52.19 o 19 5 0 148.89 143.62 37.06 o 0 6 0 3856.72 4029.29 59.33 o 1 6 0 601.84 739.10 9.65 o 2 6 0 3428.43 3548.32 42.12 o 3 6 0 1296.53 1322.92 20.47 o 4 6 0 256.20 235.66 14.57 o 5 6 0 1454.53 1521.68 20.35 o 6 6 0 1188.62 1071.33 16.27 o 7 6 0 1954.31 1944.80 25.94 o 8 6 0 63.10 70.50 6.79 o 9 6 0 1767.13 1847.76 26.05 o 10 6 0 1730.20 1656.18 24.51 o 11 6 0 2009.37 1899.97 29.20 o 12 6 0 2257.42 2331.36 42.92 o 13 6 0 175.67 211.94 17.86 o 14 6 0 794.26 692.50 25.59 o 15 6 0 4.40 -6.75 25.84 o 16 6 0 619.79 648.86 30.78 o 17 6 0 24.74 26.74 32.00 o 18 6 0 11.22 5.44 31.94 o 19 6 0 243.92 275.76 37.44 o 1 7 0 11363.40 11996.25 129.48 o 2 7 0 3285.28 3529.98 42.29 o 3 7 0 3619.17 3707.36 44.57 o 4 7 0 1278.86 1318.41 31.89 o 5 7 0 1730.59 1695.57 24.51 o 6 7 0 4214.77 4144.57 47.16 o 7 7 0 152.21 178.61 7.37 o 8 7 0 1289.08 1268.64 19.87 o 9 7 0 1640.28 1620.82 23.91 o 10 7 0 5513.46 5410.80 65.45 o 11 7 0 761.03 806.89 18.69 o 12 7 0 2184.49 2286.91 47.15 o 13 7 0 296.19 285.84 31.47 o 14 7 0 2107.71 1998.00 45.00 o 15 7 0 136.65 154.62 29.26 o 16 7 0 34.42 49.62 23.66 o 17 7 0 17.60 24.57 35.61 o 18 7 0 339.15 396.81 39.72 o 19 7 0 114.37 133.42 34.46 o 0 8 0 549.12 673.59 13.73 o 1 8 0 519.89 667.68 10.67 o 2 8 0 8.81 13.92 4.42 o 3 8 0 568.37 584.98 11.75 o 4 8 0 1704.00 1550.46 25.10 o 5 8 0 797.51 825.93 16.45 o 6 8 0 2427.94 2397.36 32.52 o 7 8 0 11971.61 11604.67 133.47 o 8 8 0 2415.77 2389.89 31.74 o 9 8 0 4.80 5.07 7.67 o 10 8 0 1871.85 1816.08 28.55 o 11 8 0 30.56 62.98 15.25 o 12 8 0 580.31 559.16 21.85 o 13 8 0 682.20 686.56 25.00 o 14 8 0 1166.35 1206.43 34.77 o 15 8 0 10.26 21.58 39.19 o 16 8 0 256.46 396.09 28.04 o 17 8 0 79.80 99.64 31.27 o 18 8 0 56.89 62.77 34.33 o 19 8 0 37.26 93.69 49.63 o 1 9 0 992.82 1043.84 14.53 o 2 9 0 1663.46 1713.60 22.89 o 3 9 0 1036.87 1054.45 19.17 o 4 9 0 2815.26 2759.48 37.07 o 5 9 0 80.82 100.24 8.38 o 6 9 0 4621.82 4730.14 66.65 o 7 9 0 10710.24 10747.87 117.68 o 8 9 0 8371.93 8322.13 97.53 o 9 9 0 35.73 48.19 8.50 o 10 9 0 9110.33 9320.60 123.71 o 11 9 0 211.08 192.99 17.38 o 12 9 0 3259.26 3229.43 63.76 o 13 9 0 132.74 165.35 19.14 o 14 9 0 555.61 539.96 36.57 o 15 9 0 26.55 65.30 23.70 o 16 9 0 749.22 882.34 36.22 o 17 9 0 56.11 64.68 34.13 o 18 9 0 501.74 624.26 65.88 o 0 10 0 87.81 110.38 7.14 o 1 10 0 2.30 8.70 4.99 o 2 10 0 132.22 154.80 6.80 o 3 10 0 1.67 17.29 5.85 o 4 10 0 36.03 51.98 6.88 o 5 10 0 104.60 124.22 7.94 o 6 10 0 3466.13 3398.02 55.98 o 7 10 0 6813.62 6728.88 80.91 o 8 10 0 79.92 83.91 10.39 o 9 10 0 1613.22 1414.00 26.14 o 10 10 0 154.12 126.66 13.88 o 11 10 0 23.06 48.39 16.43 o 12 10 0 319.66 346.36 20.69 o 13 10 0 638.80 682.06 25.73 o 14 10 0 13.44 37.81 34.50 o 15 10 0 477.23 496.11 36.59 o 16 10 0 438.21 447.91 38.18 o 17 10 0 26.82 54.28 32.87 o 18 10 0 8.85 23.15 54.75 o 1 11 0 32.11 55.85 5.32 o 2 11 0 448.70 497.77 11.43 o 3 11 0 13.92 20.52 6.52 o 4 11 0 1816.43 1779.57 34.31 o 5 11 0 483.83 470.52 12.87 o 6 11 0 9062.94 8870.17 133.76 o 7 11 0 215.22 192.41 11.44 o 8 11 0 1819.54 1906.70 34.06 o 9 11 0 11.54 12.33 11.86 o 10 11 0 7166.58 6912.68 137.10 o 11 11 0 1758.58 1766.33 55.01 o 12 11 0 3511.82 3536.58 78.76 o 13 11 0 181.88 239.14 39.73 o 14 11 0 132.01 125.58 31.75 o 15 11 0 584.52 640.12 41.00 o 16 11 0 591.79 620.81 40.33 o 17 11 0 27.04 59.61 38.50 o 18 11 0 123.18 210.31 57.64 o 0 12 0 530.67 528.69 18.25 o 1 12 0 23.01 25.49 7.42 o 2 12 0 628.99 559.07 14.43 o 3 12 0 3611.53 3723.22 50.28 o 4 12 0 553.96 539.44 17.68 o 5 12 0 1525.68 1484.02 27.06 o 6 12 0 149.58 185.05 17.37 o 7 12 0 711.72 708.64 28.29 o 8 12 0 957.77 937.64 37.78 o 9 12 0 3519.55 3291.58 97.68 o 10 12 0 243.65 209.50 23.05 o 11 12 0 1769.11 1819.97 49.60 o 12 12 0 220.76 244.47 31.39 o 13 12 0 30.17 48.35 30.31 o 14 12 0 250.07 280.13 33.36 o 15 12 0 290.08 291.88 36.76 o 16 12 0 145.39 126.20 35.81 o 17 12 0 42.18 56.07 35.52 o 1 13 0 3381.33 3379.55 50.92 o 2 13 0 61.61 73.21 9.96 o 3 13 0 780.37 735.56 18.82 o 4 13 0 6041.12 6195.09 86.64 o 5 13 0 197.95 209.51 13.68 o 6 13 0 917.90 964.17 25.07 o 7 13 0 57.88 53.06 17.55 o 8 13 0 2456.34 2445.71 56.71 o 9 13 0 186.02 190.04 21.56 o 10 13 0 538.64 517.68 27.75 o 11 13 0 273.12 295.11 30.22 o 12 13 0 1879.75 1872.17 62.65 o 13 13 0 525.81 564.67 37.44 o 14 13 0 2588.92 2876.26 223.11 o 15 13 0 1323.85 1441.77 160.46 o 16 13 0 297.25 307.18 38.63 o 17 13 0 77.18 122.24 37.85 o 0 14 0 487.69 495.81 23.03 o 1 14 0 651.54 674.28 18.02 o 2 14 0 43.20 56.48 10.51 o 3 14 0 487.01 529.83 18.27 o 4 14 0 983.60 989.18 28.17 o 5 14 0 1435.28 1471.01 40.03 o 6 14 0 339.95 363.41 21.80 o 7 14 0 1447.69 1469.25 41.83 o 8 14 0 570.91 607.54 22.48 o 9 14 0 2409.44 2243.43 68.98 o 10 14 0 48.84 69.41 22.36 o 11 14 0 1686.60 1785.01 130.53 o 12 14 0 138.43 109.17 31.54 o 13 14 0 1354.51 1436.45 57.18 o 14 14 0 32.66 12.79 38.72 o 15 14 0 11.00 40.92 79.01 o 16 14 0 223.42 309.76 40.03 o 1 15 0 1395.27 1434.23 28.12 o 2 15 0 1.01 -10.64 12.33 o 3 15 0 130.23 150.64 16.59 o 4 15 0 621.64 641.30 26.93 o 5 15 0 73.21 93.65 21.55 o 6 15 0 483.16 443.96 26.87 o 7 15 0 65.38 51.90 24.75 o 8 15 0 913.75 921.68 43.51 o 9 15 0 715.00 713.13 39.71 o 10 15 0 216.81 150.00 39.84 o 11 15 0 180.94 153.34 42.51 o 12 15 0 700.48 664.32 59.87 o 13 15 0 210.15 162.24 48.96 o 14 15 0 371.25 416.17 51.41 o 15 15 0 36.69 58.98 51.85 o 0 16 0 4940.29 4641.54 163.35 o 1 16 0 877.09 870.00 49.58 o 2 16 0 1413.67 1452.58 41.58 o 3 16 0 1473.49 1470.30 43.27 o 4 16 0 2741.42 2739.58 63.56 o 5 16 0 741.06 769.14 30.93 o 6 16 0 1329.22 1447.65 43.14 o 7 16 0 1123.79 1118.05 38.63 o 8 16 0 31.37 53.15 31.16 o 9 16 0 894.42 784.05 58.75 o 10 16 0 198.00 170.03 47.40 o 11 16 0 846.83 762.46 61.87 o 12 16 0 7.84 22.26 41.62 o 13 16 0 452.07 399.48 52.30 o 14 16 0 132.13 143.55 52.08 o 15 16 0 549.43 589.99 64.32 o 1 17 0 18.15 -14.98 26.40 o 2 17 0 30.68 17.80 19.70 o 3 17 0 92.67 96.68 21.87 o 4 17 0 331.32 323.56 28.95 o 5 17 0 60.89 58.01 23.89 o 6 17 0 81.67 99.87 29.13 o 7 17 0 126.48 174.28 25.24 o 8 17 0 203.70 240.58 48.29 o 9 17 0 2.50 -6.01 44.29 o 10 17 0 5.62 11.80 46.96 o 11 17 0 31.37 44.51 48.96 o 12 17 0 149.40 146.66 52.97 o 13 17 0 535.89 530.12 61.65 o 14 17 0 169.44 186.05 56.08 o 0 18 0 10669.00 10689.62 347.85 o 1 18 0 66.31 80.55 29.96 o 2 18 0 2022.18 1967.66 66.24 o 3 18 0 52.85 44.33 29.44 o 4 18 0 1757.39 1746.26 49.81 o 5 18 0 48.22 59.59 23.58 o 6 18 0 502.26 507.15 48.77 o 7 18 0 12.66 36.94 45.18 o 8 18 0 1726.67 1677.82 90.36 o 9 18 0 575.81 622.70 55.86 o 10 18 0 2.74 -40.95 42.28 o 11 18 0 209.72 160.01 53.64 o 12 18 0 10.03 -44.51 51.41 o 13 18 0 24.79 -92.58 51.19 o 1 19 0 143.18 189.88 30.45 o 2 19 0 241.31 338.21 32.86 o 3 19 0 32.72 14.91 28.24 o 4 19 0 118.07 179.93 31.86 o 5 19 0 224.78 237.15 32.57 o 6 19 0 7.42 38.70 31.24 o 7 19 0 2.03 25.59 43.18 o 8 19 0 320.19 295.33 54.08 o 9 19 0 157.69 120.85 46.29 o 10 19 0 0.40 87.46 51.85 o 11 19 0 47.69 62.76 48.52 o 12 19 0 4.48 -93.47 52.08 o 0 20 0 2148.32 2327.89 108.16 o 1 20 0 177.51 191.58 39.73 o 2 20 0 6592.60 7009.49 171.05 o 3 20 0 223.90 242.55 34.60 o 4 20 0 3512.70 3770.96 103.31 o 5 20 0 89.31 93.81 33.36 o 6 20 0 1185.76 1071.14 75.45 o 7 20 0 55.15 70.55 51.19 o 8 20 0 548.84 573.96 63.87 o 9 20 0 17.01 42.28 46.29 o 10 20 0 84.90 106.16 54.97 o 11 20 0 20.30 -28.71 54.75 o 1 21 0 1005.48 1060.53 53.56 o 2 21 0 286.68 336.98 39.64 o 3 21 0 678.66 780.13 46.47 o 4 21 0 708.75 850.39 107.83 o 5 21 0 907.83 843.69 66.10 o 6 21 0 225.51 227.89 51.41 o 7 21 0 156.07 219.21 51.41 o 8 21 0 126.61 118.40 50.52 o 9 21 0 192.57 120.85 52.08 o 0 22 0 2331.24 2356.38 114.61 o 1 22 0 1.99 26.09 72.55 o 2 22 0 1755.20 1748.55 68.45 o 3 22 0 176.77 250.64 39.93 o 4 22 0 150.51 158.77 40.11 o 5 22 0 296.03 324.04 60.31 o 6 22 0 2486.25 2657.27 124.18 o 7 22 0 7.63 -76.11 54.97 o 1 23 0 1786.39 1872.31 74.43 o 2 23 0 6.11 45.41 36.97 o 3 23 0 813.39 843.30 49.73 o 4 23 0 98.71 48.29 56.31 o 5 23 0 82.09 41.84 58.53 o -19 0 1 310.93 263.50 55.64 o -17 0 1 1420.25 1304.60 76.56 o -15 0 1 853.95 849.59 51.97 o -13 0 1 1863.31 1933.48 47.91 o -11 0 1 9617.04 9386.16 178.73 o -9 0 1 2133.21 2286.09 49.26 o -7 0 1 21253.60 21517.28 396.98 o -5 0 1 27606.00 29237.63 536.41 o -3 0 1 17104.98 18618.54 427.62 o 1 0 1 1537.84 1556.41 39.11 o 3 0 1 15027.52 15814.26 255.49 o 5 0 1 6647.84 6610.67 123.79 o 7 0 1 2420.05 2336.73 48.16 o 9 0 1 6566.55 6477.42 124.61 o 11 0 1 18973.80 18799.34 350.05 o 13 0 1 15940.86 15224.83 286.16 o 15 0 1 3867.33 4015.61 86.09 o 17 0 1 163.51 149.11 42.28 o 19 0 1 245.18 260.61 52.97 o -20 1 1 13.11 22.36 38.06 o -19 1 1 45.32 136.22 34.95 o -18 1 1 16.45 0.75 33.75 o -17 1 1 432.79 429.65 36.77 o -16 1 1 110.84 145.50 22.05 o -15 1 1 306.47 331.21 22.64 o -14 1 1 235.33 262.79 19.55 o -13 1 1 2244.76 2290.90 42.54 o -12 1 1 3312.78 3190.21 45.02 o -11 1 1 4933.13 4946.60 64.99 o -10 1 1 422.59 458.67 12.88 o -9 1 1 888.31 949.46 19.13 o -8 1 1 596.90 560.20 13.71 o -7 1 1 2816.18 2744.09 41.34 o -6 1 1 2711.04 3170.46 47.72 o -5 1 1 1323.44 1508.67 24.20 o -4 1 1 257.60 312.11 7.30 o -3 1 1 464.80 547.86 10.46 o -2 1 1 51.23 1.77 3.01 o -1 1 1 3.95 -7.64 3.82 o 0 1 1 198.47 162.48 10.44 o 1 1 1 248.26 271.13 9.36 o 2 1 1 538.75 543.23 7.99 o 3 1 1 123.93 107.90 7.07 o 4 1 1 8.39 17.51 3.60 o 5 1 1 842.72 773.42 13.49 o 6 1 1 97.90 126.30 6.19 o 7 1 1 362.38 446.03 12.87 o 8 1 1 1773.65 1805.22 28.44 o 9 1 1 404.66 390.14 10.90 o 10 1 1 3069.93 2985.82 41.47 o 11 1 1 1542.93 1535.55 27.67 o 12 1 1 48.14 113.25 11.41 o 13 1 1 1695.62 1641.08 30.93 o 14 1 1 111.11 161.62 17.54 o 15 1 1 234.01 268.49 31.43 o 16 1 1 312.07 327.66 23.66 o 17 1 1 17.27 8.94 41.28 o 18 1 1 311.44 355.40 85.46 o 19 1 1 23.61 37.49 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