#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:24:27 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181039 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/19/2211941.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_2211941_Fobs loop_ _publ_author_name 'Tameem, Abdassalam Abdelhafiz' 'Salhin, Abdussalam' 'Saad, Bahruddin' 'Rahman, Ismail Ab.' 'Saleh, Muhammad Idiris' 'Ng, Shea-Lin' 'Fun, Hoong-Kun' _publ_section_title ; Formaldehyde 2,4-dinitrophenylhydrazone ; _journal_coeditor_code SJ2181 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o57 _journal_page_last o58 _journal_volume 63 _journal_year 2007 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 86.825 _cell_angle_beta 83.966 _cell_angle_gamma 82.413 _cell_length_a 4.2482 _cell_length_b 9.7774 _cell_length_c 10.3407 _exptl_crystal_F_000 216.00 _reflns_d_resolution_high 0.7107 _cod_data_source_file sj2181Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' salam1_0m in P-1 (100K)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 103.66 _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' 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 1 0 0 46.06 45.49 0.91 o 2 0 0 277.71 275.59 2.53 o 3 0 0 2.54 2.15 0.30 o 4 0 0 10.69 8.48 0.67 o 5 0 0 7.27 8.00 0.90 o -5 1 0 82.77 84.17 2.60 o -4 1 0 23.23 23.14 1.10 o -3 1 0 114.04 112.18 1.31 o -2 1 0 86.64 87.14 1.11 o -1 1 0 5.96 2.90 0.46 o 0 1 0 0.35 0.07 0.11 o 1 1 0 612.35 587.95 4.88 o 2 1 0 457.84 449.64 3.38 o 3 1 0 509.04 525.99 4.62 o 4 1 0 111.80 111.92 1.90 o 5 1 0 10.64 6.65 1.04 o -5 2 0 6.20 4.78 1.15 o -4 2 0 33.66 35.55 1.64 o -3 2 0 17.16 16.43 0.55 o -2 2 0 1882.27 1994.14 11.80 o -1 2 0 10745.81 10307.02 94.05 o 0 2 0 82.28 79.99 1.49 o 1 2 0 658.05 626.32 6.31 o 2 2 0 5.62 3.53 0.33 o 3 2 0 247.54 242.02 2.91 o 4 2 0 45.54 44.58 1.71 o 5 2 0 50.35 49.81 2.01 o -5 3 0 0.17 1.10 2.17 o -4 3 0 18.95 18.07 1.35 o -3 3 0 7.27 7.02 0.52 o -2 3 0 105.76 111.41 1.97 o -1 3 0 329.66 311.29 3.29 o 0 3 0 144.69 140.05 2.18 o 1 3 0 5.25 5.52 0.38 o 2 3 0 1919.77 2032.20 13.48 o 3 3 0 47.23 52.50 1.27 o 4 3 0 16.54 14.21 1.10 o 5 3 0 1.20 1.29 0.63 o -5 4 0 4.48 2.54 1.29 o -4 4 0 0.24 0.53 0.54 o -3 4 0 1155.00 1185.51 9.70 o -2 4 0 298.99 327.79 3.23 o -1 4 0 78.59 80.43 1.20 o 0 4 0 151.38 163.90 2.48 o 1 4 0 596.97 667.68 6.64 o 2 4 0 38.25 42.20 0.91 o 3 4 0 11.77 14.97 1.04 o 4 4 0 127.59 134.12 2.98 o 5 4 0 74.38 70.95 3.24 o -5 5 0 0.92 0.27 1.18 o -4 5 0 22.30 19.14 1.51 o -3 5 0 46.43 47.64 1.26 o -2 5 0 201.79 202.76 2.52 o -1 5 0 0.24 0.32 0.21 o 0 5 0 608.05 676.20 5.47 o 1 5 0 940.00 1025.15 8.24 o 2 5 0 72.01 73.19 1.19 o 3 5 0 29.48 30.41 1.09 o 4 5 0 0.58 0.52 0.53 o 5 5 0 2.39 2.53 0.92 o -4 6 0 252.65 246.30 4.79 o -3 6 0 5.88 5.28 0.60 o -2 6 0 2.45 2.47 0.45 o -1 6 0 137.63 142.80 2.05 o 0 6 0 641.01 707.93 5.87 o 1 6 0 152.12 152.04 1.92 o 2 6 0 69.95 54.76 1.07 o 3 6 0 34.80 28.44 1.15 o 4 6 0 213.52 189.48 5.70 o 5 6 0 4.20 3.36 0.96 o -4 7 0 15.00 12.43 1.38 o -3 7 0 40.40 42.14 1.63 o -2 7 0 2.37 3.26 0.49 o -1 7 0 343.50 358.33 4.20 o 0 7 0 130.69 155.12 2.01 o 1 7 0 50.71 51.49 1.27 o 2 7 0 51.11 53.65 1.03 o 3 7 0 0.23 0.10 0.34 o 4 7 0 0.25 0.75 0.62 o 5 7 0 10.49 11.14 1.55 o -4 8 0 0.24 -0.16 0.74 o -3 8 0 7.78 5.89 1.41 o -2 8 0 1.47 2.12 0.50 o -1 8 0 48.17 48.30 1.25 o 0 8 0 46.73 53.98 1.56 o 1 8 0 16.81 14.60 0.82 o 2 8 0 21.84 13.62 0.62 o 3 8 0 219.37 197.81 3.51 o 4 8 0 8.12 8.73 1.13 o 5 8 0 13.53 14.32 1.62 o -3 9 0 5.14 5.34 0.90 o -2 9 0 88.09 84.12 2.35 o -1 9 0 3.91 4.67 0.57 o 0 9 0 2.29 1.37 0.42 o 1 9 0 31.48 33.45 1.73 o 2 9 0 20.75 14.14 0.90 o 3 9 0 15.40 16.07 1.08 o 4 9 0 9.49 12.70 2.01 o -3 10 0 2.42 2.23 0.78 o -2 10 0 0.19 0.19 0.46 o -1 10 0 3.36 2.75 0.71 o 0 10 0 2.42 1.46 0.57 o 1 10 0 72.98 67.31 1.72 o 2 10 0 20.83 15.71 1.12 o 3 10 0 1.58 1.59 0.70 o 4 10 0 1.19 1.05 0.74 o -2 11 0 3.48 2.71 0.77 o -1 11 0 0.08 0.70 0.50 o 0 11 0 70.73 76.82 3.12 o 1 11 0 18.57 13.42 1.45 o 2 11 0 35.42 27.90 2.14 o 3 11 0 0.99 1.96 0.70 o 4 11 0 80.96 100.22 4.25 o -2 12 0 0.86 0.25 0.68 o -1 12 0 0.01 1.60 0.66 o 0 12 0 30.06 29.76 2.33 o 1 12 0 0.03 -0.28 0.64 o 2 12 0 0.07 0.18 0.70 o 3 12 0 1.39 0.76 0.78 o -1 13 0 66.91 65.81 2.94 o 0 13 0 0.64 -0.21 0.67 o 1 13 0 4.93 5.63 1.44 o 2 13 0 6.42 7.09 1.80 o -2 -13 1 0.80 -0.44 1.17 o -1 -13 1 1.22 -0.01 0.72 o 0 -13 1 7.15 4.51 1.30 o 1 -13 1 13.15 13.62 1.38 o -3 -12 1 15.10 16.64 3.70 o -2 -12 1 24.95 25.37 2.27 o -1 -12 1 0.71 1.26 0.73 o 0 -12 1 3.53 1.08 0.72 o 1 -12 1 10.78 10.79 1.20 o 2 -12 1 0.59 1.55 0.73 o -4 -11 1 5.82 6.48 1.17 o -3 -11 1 0.01 1.34 1.03 o -2 -11 1 3.64 1.49 0.79 o -1 -11 1 6.13 3.89 0.78 o 0 -11 1 55.99 55.31 2.71 o 1 -11 1 8.45 8.70 1.35 o 2 -11 1 22.66 22.33 1.60 o -4 -10 1 0.02 1.08 0.68 o -3 -10 1 7.30 9.71 1.47 o -2 -10 1 0.09 -0.34 0.52 o -1 -10 1 14.45 11.12 1.23 o 0 -10 1 4.37 3.42 1.08 o 1 -10 1 87.27 91.99 2.92 o 2 -10 1 0.41 0.88 0.57 o 3 -10 1 0.34 0.19 0.68 o -4 -9 1 0.31 2.49 0.81 o -3 -9 1 14.44 13.01 1.39 o -2 -9 1 20.45 16.55 1.09 o -1 -9 1 79.91 79.71 2.09 o 0 -9 1 3.06 1.61 0.51 o 1 -9 1 29.71 33.43 1.37 o 2 -9 1 36.10 36.13 1.66 o 3 -9 1 0.00 0.71 0.64 o -5 -8 1 0.01 0.81 0.89 o -4 -8 1 0.02 0.61 0.62 o -3 -8 1 6.56 5.41 1.10 o -2 -8 1 6.95 5.97 0.74 o -1 -8 1 95.41 102.42 1.62 o 0 -8 1 177.36 185.40 4.99 o 1 -8 1 62.10 67.27 1.52 o 2 -8 1 24.38 24.01 1.48 o 3 -8 1 6.10 4.83 0.89 o 4 -8 1 1.04 1.75 0.86 o -5 -7 1 2.44 2.93 0.98 o -4 -7 1 0.06 0.29 0.60 o -3 -7 1 7.43 4.02 0.84 o -2 -7 1 109.60 105.16 1.68 o -1 -7 1 98.59 103.92 1.54 o 0 -7 1 38.11 40.37 1.27 o 1 -7 1 31.71 33.44 1.21 o 2 -7 1 13.15 13.08 0.84 o 3 -7 1 53.06 52.04 1.84 o 4 -7 1 7.71 9.03 1.24 o -5 -6 1 2.16 2.74 1.24 o -4 -6 1 7.55 7.65 0.96 o -3 -6 1 11.12 10.30 0.89 o -2 -6 1 204.74 214.91 2.50 o -1 -6 1 39.40 35.14 0.76 o 0 -6 1 244.39 269.55 3.64 o 1 -6 1 124.94 115.29 1.73 o 2 -6 1 13.13 12.41 0.77 o 3 -6 1 1.27 0.97 0.42 o 4 -6 1 8.73 9.03 1.57 o -5 -5 1 8.43 7.18 1.03 o -4 -5 1 2.41 1.89 0.61 o -3 -5 1 153.06 149.79 2.49 o -2 -5 1 485.95 502.95 4.45 o -1 -5 1 8.51 10.25 0.47 o 0 -5 1 33.35 30.58 0.87 o 1 -5 1 84.52 87.24 1.38 o 2 -5 1 309.81 307.64 3.72 o 3 -5 1 162.12 162.32 2.43 o 4 -5 1 83.85 83.10 2.56 o 5 -5 1 0.96 1.89 1.38 o -5 -4 1 36.99 37.02 1.77 o -4 -4 1 0.01 -0.28 0.52 o -3 -4 1 59.31 62.79 2.05 o -2 -4 1 16.80 21.17 0.72 o -1 -4 1 817.69 895.12 7.19 o 0 -4 1 517.90 499.16 5.61 o 1 -4 1 0.85 0.95 0.21 o 2 -4 1 32.24 28.73 0.80 o 3 -4 1 25.04 23.64 0.92 o 4 -4 1 1.50 1.37 0.82 o 5 -4 1 1.38 2.54 2.33 o -5 -3 1 29.44 30.56 1.81 o -4 -3 1 17.59 16.66 1.58 o -3 -3 1 187.65 187.85 2.96 o -2 -3 1 22.98 22.81 0.59 o -1 -3 1 466.26 453.70 4.11 o 0 -3 1 135.23 135.17 2.00 o 1 -3 1 1099.11 1038.50 8.59 o 2 -3 1 1529.70 1589.83 11.18 o 3 -3 1 5.53 6.60 0.46 o 4 -3 1 3.71 4.37 0.80 o 5 -3 1 0.01 2.02 0.92 o -5 -2 1 0.44 1.02 0.67 o -4 -2 1 9.51 10.14 0.84 o -3 -2 1 217.95 223.00 3.27 o -2 -2 1 399.89 425.79 3.45 o -1 -2 1 568.99 581.07 5.04 o 0 -2 1 615.36 619.11 6.92 o 1 -2 1 74.17 65.97 1.16 o 2 -2 1 10.80 11.78 0.41 o 3 -2 1 1.01 1.07 0.22 o 4 -2 1 0.09 0.22 0.40 o 5 -2 1 15.29 13.96 1.72 o -5 -1 1 1.13 1.24 0.75 o -4 -1 1 0.02 0.60 0.35 o -3 -1 1 96.18 104.93 1.81 o -2 -1 1 2.29 2.00 0.19 o -1 -1 1 1128.73 1056.02 9.24 o 0 -1 1 176.55 170.99 1.76 o 1 -1 1 5698.36 5641.79 52.09 o 2 -1 1 133.77 126.19 1.51 o 3 -1 1 0.08 0.58 0.21 o 4 -1 1 6.45 5.49 0.67 o 5 -1 1 1.05 0.57 0.58 o -5 0 1 0.35 0.56 0.54 o -4 0 1 193.14 189.60 3.22 o -3 0 1 0.37 0.58 0.25 o -2 0 1 11.49 13.05 0.42 o -1 0 1 492.96 468.56 4.41 o 1 0 1 729.29 718.94 7.07 o 2 0 1 0.08 0.00 0.15 o 3 0 1 24.53 22.01 0.70 o 4 0 1 77.17 79.48 1.67 o 5 0 1 59.06 58.61 2.36 o -5 1 1 0.16 0.64 0.63 o -4 1 1 60.88 64.35 1.70 o -3 1 1 83.11 82.19 1.58 o -2 1 1 781.24 757.78 5.42 o -1 1 1 6619.05 6408.92 97.69 o 0 1 1 898.14 887.88 11.00 o 1 1 1 118.53 115.96 1.15 o 2 1 1 39.23 43.45 0.73 o 3 1 1 0.05 -0.05 0.20 o 4 1 1 8.66 8.37 0.91 o 5 1 1 5.21 4.50 0.83 o -5 2 1 35.89 33.38 2.56 o -4 2 1 5.05 5.63 0.73 o -3 2 1 89.50 92.19 1.19 o -2 2 1 33.25 34.19 0.62 o -1 2 1 2877.05 2946.06 39.32 o 0 2 1 143.96 141.45 1.46 o 1 2 1 248.74 262.46 2.44 o 2 2 1 1.37 2.20 0.25 o 3 2 1 162.12 174.44 2.34 o 4 2 1 10.38 10.24 1.10 o 5 2 1 0.08 -0.11 0.57 o -5 3 1 1.09 0.21 0.94 o -4 3 1 0.09 0.53 0.63 o -3 3 1 11.72 13.36 0.97 o -2 3 1 2091.38 2147.82 15.62 o -1 3 1 11.69 9.98 0.49 o 0 3 1 1608.29 1609.53 12.66 o 1 3 1 545.74 555.75 5.23 o 2 3 1 448.52 471.80 3.99 o 3 3 1 0.31 0.33 0.27 o 4 3 1 1.51 1.02 0.51 o 5 3 1 3.33 3.78 0.94 o -5 4 1 0.09 1.07 1.16 o -4 4 1 19.67 21.10 1.40 o -3 4 1 80.01 85.59 1.62 o -2 4 1 788.44 816.82 6.73 o -1 4 1 3.61 2.47 0.26 o 0 4 1 407.69 411.65 3.82 o 1 4 1 668.00 688.10 6.03 o 2 4 1 0.39 0.03 0.13 o 3 4 1 19.99 18.93 0.93 o 4 4 1 3.53 2.72 0.63 o 5 4 1 46.36 47.96 2.40 o -5 5 1 0.65 0.88 1.23 o -4 5 1 204.17 192.32 3.96 o -3 5 1 137.01 139.73 2.29 o -2 5 1 92.90 91.70 1.46 o -1 5 1 204.93 204.45 2.40 o 0 5 1 1.76 1.45 0.20 o 1 5 1 738.25 785.08 6.40 o 2 5 1 1.50 2.27 0.23 o 3 5 1 5.74 5.76 0.61 o 4 5 1 0.24 0.58 0.52 o 5 5 1 63.05 62.53 2.69 o -4 6 1 101.31 106.09 3.00 o -3 6 1 74.91 75.18 1.78 o -2 6 1 11.65 13.03 0.76 o -1 6 1 22.90 25.73 0.79 o 0 6 1 245.31 282.22 2.80 o 1 6 1 26.63 26.59 0.83 o 2 6 1 69.08 73.32 1.37 o 3 6 1 73.21 68.96 1.87 o 4 6 1 105.49 102.42 2.93 o 5 6 1 0.31 0.18 0.75 o -4 7 1 4.17 2.41 0.94 o -3 7 1 85.21 82.34 2.97 o -2 7 1 2.11 1.76 0.43 o -1 7 1 218.06 227.83 2.69 o 0 7 1 72.56 81.41 1.42 o 1 7 1 180.62 180.49 2.38 o 2 7 1 5.36 5.22 0.49 o 3 7 1 53.00 42.07 2.54 o 4 7 1 54.82 49.40 2.10 o 5 7 1 0.59 0.50 0.80 o -4 8 1 4.84 3.61 1.03 o -3 8 1 2.71 3.04 0.72 o -2 8 1 144.83 149.37 2.83 o -1 8 1 5.47 5.82 0.74 o 0 8 1 16.51 15.15 0.78 o 1 8 1 4.83 5.38 0.61 o 2 8 1 80.51 73.41 1.56 o 3 8 1 126.17 111.07 2.44 o 4 8 1 1.13 0.51 0.68 o 5 8 1 6.37 6.76 1.71 o -3 9 1 7.33 7.33 1.00 o -2 9 1 94.49 93.95 2.50 o -1 9 1 14.14 14.28 0.98 o 0 9 1 142.84 147.96 4.02 o 1 9 1 24.72 25.22 0.83 o 2 9 1 207.67 190.28 3.20 o 3 9 1 3.08 2.81 0.62 o 4 9 1 10.46 8.20 1.50 o -3 10 1 75.75 74.23 2.88 o -2 10 1 0.03 0.06 0.44 o -1 10 1 23.06 22.48 1.77 o 0 10 1 0.76 0.64 0.56 o 1 10 1 61.57 56.55 1.46 o 2 10 1 65.16 60.98 1.84 o 3 10 1 12.63 12.26 1.03 o 4 10 1 2.41 1.63 0.81 o -2 11 1 13.27 10.58 1.21 o -1 11 1 8.59 8.83 1.04 o 0 11 1 1.31 1.56 0.72 o 1 11 1 56.70 49.19 2.23 o 2 11 1 2.64 2.62 0.78 o 3 11 1 17.58 19.06 1.60 o 4 11 1 21.95 31.12 1.90 o -2 12 1 9.44 11.17 1.31 o -1 12 1 7.27 6.53 1.25 o 0 12 1 49.23 54.11 2.91 o 1 12 1 2.09 2.88 1.00 o 2 12 1 5.39 6.17 1.31 o 3 12 1 5.42 7.46 1.81 o -1 13 1 4.24 4.14 0.94 o 0 13 1 0.13 -0.05 0.66 o 1 13 1 20.52 19.00 1.79 o 2 13 1 0.67 1.09 0.79 o -2 -13 2 10.91 16.89 2.71 o -1 -13 2 63.13 70.69 5.82 o 0 -13 2 12.91 8.72 2.48 o -3 -12 2 0.66 0.94 1.80 o -2 -12 2 0.60 -0.46 0.76 o -1 -12 2 8.81 8.21 1.34 o 0 -12 2 25.93 27.96 2.31 o 1 -12 2 15.62 16.80 1.80 o 2 -12 2 37.74 32.40 1.98 o -3 -11 2 9.33 10.23 2.98 o -2 -11 2 21.76 23.55 2.10 o -1 -11 2 10.20 9.26 1.41 o 0 -11 2 10.79 5.34 2.61 o 1 -11 2 51.85 52.52 2.00 o 2 -11 2 16.19 14.59 1.35 o -4 -10 2 1.55 1.27 0.78 o -3 -10 2 12.59 13.58 1.74 o -2 -10 2 0.80 0.51 0.76 o -1 -10 2 6.43 6.01 0.81 o 0 -10 2 40.58 45.37 2.46 o 1 -10 2 126.43 143.31 3.59 o 2 -10 2 1.49 1.29 0.55 o 3 -10 2 9.06 8.06 1.26 o -4 -9 2 22.27 25.79 1.78 o -3 -9 2 2.93 1.44 0.94 o -2 -9 2 3.78 2.43 0.62 o -1 -9 2 113.12 110.89 2.69 o 0 -9 2 9.51 10.95 1.04 o 1 -9 2 9.60 8.69 1.47 o 2 -9 2 49.21 46.44 1.89 o 3 -9 2 5.01 4.25 0.86 o -5 -8 2 0.01 0.73 0.77 o -4 -8 2 12.29 14.94 2.15 o -3 -8 2 1.07 0.65 0.67 o -2 -8 2 9.84 7.41 0.77 o -1 -8 2 1.66 1.39 0.44 o 0 -8 2 46.56 47.66 1.55 o 1 -8 2 45.97 48.20 1.37 o 2 -8 2 26.04 29.60 1.37 o 3 -8 2 17.79 17.03 1.34 o 4 -8 2 8.79 9.59 1.36 o -5 -7 2 2.31 3.06 1.00 o -4 -7 2 23.31 23.42 2.54 o -3 -7 2 1.40 0.80 0.63 o -2 -7 2 45.42 45.21 1.31 o -1 -7 2 256.79 261.48 2.84 o 0 -7 2 18.28 19.48 0.80 o 1 -7 2 0.02 0.16 0.26 o 2 -7 2 0.34 -0.11 0.30 o 3 -7 2 1.37 2.12 0.61 o 4 -7 2 2.46 4.41 0.96 o -5 -6 2 4.46 4.06 1.58 o -4 -6 2 1.41 1.86 0.66 o -3 -6 2 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