#------------------------------------------------------------------------------ #$Date: 2013-08-28 13:42:33 +0300 (Wed, 28 Aug 2013) $ #$Revision: 88054 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/82/2238260.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_2238260_Fobs loop_ _publ_author_name 'Nagapandiselvi, Perumal' 'Muralidharan, Srinivasan' 'Srinivasan, Thothadri' 'Goplalakrishnan, Rengaswamy' 'Velmurugan, Devadasan' _publ_section_title ; 4-Nitrophenol--piperazine (2/1) ; _journal_coeditor_code SU2605 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1044 _journal_volume 69 _journal_year 2013 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 91.199 _cell_angle_gamma 90.000 _cell_length_a 6.1879 _cell_length_b 19.9274 _cell_length_c 6.9846 _exptl_crystal_F_000 384.00 _reflns_d_resolution_high 0.8001 _[local]_cod_data_source_file su2605Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' PIP in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 176.52 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 1 0 0 1317.94 1304.50 11.29 o 2 0 0 503.36 500.01 4.34 o 3 0 0 4.00 2.17 0.20 o 4 0 0 1.91 1.96 0.21 o 5 0 0 11.82 10.24 0.75 o 6 0 0 39.61 33.40 1.35 o 7 0 0 79.08 76.54 2.08 o 1 1 0 270.00 288.01 1.75 o 2 1 0 374.39 348.96 2.27 o 3 1 0 1816.49 1929.22 12.51 o 4 1 0 382.19 426.48 3.11 o 5 1 0 5.56 5.65 0.36 o 6 1 0 21.70 22.04 0.76 o 7 1 0 19.78 18.11 0.84 o 0 2 0 655.95 715.37 11.42 o 1 2 0 5544.89 5690.17 37.42 o 2 2 0 3.12 2.45 0.14 o 3 2 0 18.65 14.68 0.43 o 4 2 0 353.92 363.55 2.59 o 5 2 0 7.18 6.10 0.37 o 6 2 0 67.58 64.17 1.22 o 7 2 0 2.47 4.61 0.57 o 1 3 0 2451.31 2473.95 14.30 o 2 3 0 113.62 131.15 0.97 o 3 3 0 116.65 103.04 0.90 o 4 3 0 37.83 35.52 0.50 o 5 3 0 41.23 38.06 0.69 o 6 3 0 1.53 0.81 0.35 o 7 3 0 0.82 0.12 0.42 o 0 4 0 587.76 585.30 8.01 o 1 4 0 736.17 759.61 4.51 o 2 4 0 870.71 880.04 5.61 o 3 4 0 37.10 44.49 0.49 o 4 4 0 9.81 10.65 0.27 o 5 4 0 2.35 3.19 0.30 o 6 4 0 17.24 18.60 0.65 o 7 4 0 0.07 0.05 0.43 o 1 5 0 542.55 526.18 3.38 o 2 5 0 837.08 851.06 5.43 o 3 5 0 4.57 3.64 0.27 o 4 5 0 16.43 15.07 0.32 o 5 5 0 3.97 3.39 0.30 o 6 5 0 4.71 4.41 0.44 o 7 5 0 2.00 1.15 0.52 o 0 6 0 128.17 125.55 1.58 o 1 6 0 369.43 371.56 2.54 o 2 6 0 593.08 654.04 4.22 o 3 6 0 95.21 88.83 0.79 o 4 6 0 0.13 0.03 0.13 o 5 6 0 200.07 206.84 2.03 o 6 6 0 24.94 25.57 0.81 o 7 6 0 4.43 5.83 0.59 o 1 7 0 0.62 0.29 0.08 o 2 7 0 908.65 1008.45 6.95 o 3 7 0 345.79 342.47 2.57 o 4 7 0 256.67 263.63 2.22 o 5 7 0 182.74 183.10 1.95 o 6 7 0 19.21 19.08 0.71 o 7 7 0 3.43 3.68 0.58 o 0 8 0 1043.42 1059.97 9.99 o 1 8 0 1209.39 1264.95 8.10 o 2 8 0 17.49 19.45 0.27 o 3 8 0 60.06 67.68 0.71 o 4 8 0 1.60 1.90 0.21 o 5 8 0 22.99 22.86 0.94 o 6 8 0 54.69 57.47 1.16 o 7 8 0 8.01 9.19 1.67 o 1 9 0 208.01 190.93 1.49 o 2 9 0 0.23 0.32 0.11 o 3 9 0 46.72 46.97 0.60 o 4 9 0 2.30 2.29 0.34 o 5 9 0 19.93 20.53 0.85 o 6 9 0 3.51 3.73 0.50 o 7 9 0 0.45 0.12 0.59 o 0 10 0 250.96 266.57 2.97 o 1 10 0 165.37 194.82 1.54 o 2 10 0 105.60 109.85 0.95 o 3 10 0 18.83 20.14 0.39 o 4 10 0 37.55 36.94 0.75 o 5 10 0 0.45 0.71 0.36 o 6 10 0 95.83 95.50 1.83 o 7 10 0 1.79 1.05 0.60 o 1 11 0 27.68 27.81 0.40 o 2 11 0 256.73 268.99 2.18 o 3 11 0 67.37 72.93 0.91 o 4 11 0 28.55 27.93 0.73 o 5 11 0 5.96 4.40 0.42 o 6 11 0 0.02 0.18 0.42 o 0 12 0 4.46 6.17 0.29 o 1 12 0 68.80 63.18 0.75 o 2 12 0 21.13 15.53 0.30 o 3 12 0 1.86 2.62 0.25 o 4 12 0 4.92 4.56 0.39 o 5 12 0 31.31 30.15 0.85 o 6 12 0 5.01 4.87 0.58 o 1 13 0 81.96 73.84 0.72 o 2 13 0 31.72 30.92 0.60 o 3 13 0 0.28 0.56 0.22 o 4 13 0 5.25 3.30 0.36 o 5 13 0 7.98 8.36 0.52 o 6 13 0 1.75 2.35 0.43 o 0 14 0 113.02 109.42 1.73 o 1 14 0 97.64 96.64 0.96 o 2 14 0 20.02 15.94 0.49 o 3 14 0 0.99 0.75 0.23 o 4 14 0 22.35 16.83 0.63 o 5 14 0 6.36 6.37 0.49 o 6 14 0 8.71 8.08 0.60 o 1 15 0 346.19 339.27 2.95 o 2 15 0 20.35 17.00 0.46 o 3 15 0 8.89 8.89 0.38 o 4 15 0 28.13 28.55 0.77 o 5 15 0 2.19 3.01 0.45 o 6 15 0 2.52 3.60 0.49 o 0 16 0 188.32 173.70 2.64 o 1 16 0 543.47 539.33 5.66 o 2 16 0 3.04 3.33 0.41 o 3 16 0 0.68 2.40 0.29 o 4 16 0 22.70 22.64 0.74 o 5 16 0 4.41 4.89 0.49 o 1 17 0 1.26 2.31 0.48 o 2 17 0 3.46 2.90 0.35 o 3 17 0 263.01 233.28 2.53 o 4 17 0 31.49 25.98 0.77 o 5 17 0 2.20 2.32 0.43 o 0 18 0 1697.36 1667.84 19.60 o 1 18 0 27.48 26.16 0.64 o 2 18 0 5.77 4.15 0.41 o 3 18 0 1.99 1.89 0.36 o 4 18 0 0.09 0.31 0.36 o 5 18 0 0.24 -0.02 0.39 o 1 19 0 1.03 0.86 0.31 o 2 19 0 9.86 9.39 0.52 o 3 19 0 11.24 8.72 0.52 o 4 19 0 9.25 4.60 0.51 o 5 19 0 0.57 -0.21 0.64 o 0 20 0 19.81 18.34 0.75 o 1 20 0 2.44 2.30 0.32 o 2 20 0 0.30 0.45 0.31 o 3 20 0 8.46 7.68 0.53 o 4 20 0 3.75 4.59 0.56 o 1 21 0 0.74 0.51 0.27 o 2 21 0 13.99 10.84 0.55 o 3 21 0 3.92 4.38 0.54 o 4 21 0 0.11 -0.39 0.49 o 0 22 0 1.97 3.61 0.49 o 1 22 0 1.08 0.27 0.32 o 2 22 0 25.45 28.46 0.86 o 3 22 0 7.32 7.19 0.64 o 1 23 0 33.11 36.68 0.81 o 2 23 0 30.44 34.02 0.87 o 0 24 0 12.59 10.99 0.68 o 1 24 0 0.11 -0.04 0.35 o 2 24 0 47.93 59.45 3.21 o -7 1 1 10.79 7.59 0.58 o -6 1 1 0.00 -0.35 0.35 o -5 1 1 9.80 8.34 0.46 o -4 1 1 16.81 21.64 0.50 o -3 1 1 179.93 193.42 2.02 o -2 1 1 2042.24 2075.38 18.03 o -1 1 1 1862.15 1806.22 38.59 o 0 1 1 38.34 37.57 0.48 o 1 1 1 3566.39 3745.89 21.69 o 2 1 1 34.40 30.12 0.44 o 3 1 1 251.91 250.72 1.91 o 4 1 1 48.47 51.54 0.54 o 5 1 1 4.81 4.09 0.22 o 6 1 1 10.69 12.88 0.55 o 7 1 1 2.54 3.15 0.63 o -7 2 1 2.05 2.02 0.45 o -6 2 1 7.81 7.15 0.45 o -5 2 1 0.64 0.57 0.34 o -4 2 1 7.69 6.29 0.39 o -3 2 1 60.43 88.76 1.04 o -2 2 1 277.07 292.63 2.50 o -1 2 1 1349.55 1367.22 10.53 o 0 2 1 1767.45 1767.70 11.60 o 1 2 1 2589.39 2666.78 17.30 o 2 2 1 357.75 355.29 2.55 o 3 2 1 83.64 87.27 0.77 o 4 2 1 18.06 22.11 0.37 o 5 2 1 0.19 0.35 0.17 o 6 2 1 2.60 2.52 0.33 o 7 2 1 1.43 1.82 0.51 o -7 3 1 30.56 28.94 0.92 o -6 3 1 24.77 24.16 0.72 o -5 3 1 1.78 0.72 0.33 o -4 3 1 58.47 61.70 0.89 o -3 3 1 116.34 112.47 1.25 o -2 3 1 34.15 35.96 0.59 o -1 3 1 840.21 814.64 6.61 o 0 3 1 918.21 892.28 5.78 o 1 3 1 81.77 90.67 0.60 o 2 3 1 39.67 40.19 0.45 o 3 3 1 74.55 72.40 0.67 o 4 3 1 3.00 3.55 0.18 o 5 3 1 9.07 9.41 0.31 o 6 3 1 7.86 6.84 0.42 o 7 3 1 35.76 38.57 1.26 o -7 4 1 0.15 0.66 0.37 o -6 4 1 16.21 18.27 0.64 o -5 4 1 23.03 20.91 0.60 o -4 4 1 15.18 10.14 0.36 o -3 4 1 261.28 259.83 2.52 o -2 4 1 4.01 1.60 0.10 o -1 4 1 298.73 294.23 2.24 o 0 4 1 2.37 2.63 0.10 o 1 4 1 266.90 267.80 1.59 o 2 4 1 20.87 19.76 0.28 o 3 4 1 19.78 15.15 0.84 o 4 4 1 101.28 92.15 0.89 o 5 4 1 7.10 7.08 0.31 o 6 4 1 0.07 -0.09 0.29 o 7 4 1 1.48 1.58 0.71 o -7 5 1 8.08 8.09 0.55 o -6 5 1 44.14 45.34 0.94 o -5 5 1 19.95 21.17 0.61 o -4 5 1 129.24 133.80 1.42 o -3 5 1 122.77 128.87 1.31 o -2 5 1 112.97 111.12 0.91 o -1 5 1 26.10 28.56 0.71 o 0 5 1 1511.71 1422.94 8.67 o 1 5 1 999.87 970.15 5.36 o 2 5 1 268.82 272.54 1.84 o 3 5 1 22.88 24.15 0.33 o 4 5 1 2.40 2.39 0.17 o 5 5 1 27.55 27.94 0.61 o 6 5 1 45.76 50.47 0.99 o 7 5 1 3.80 3.64 0.58 o -7 6 1 3.65 3.62 0.47 o -6 6 1 18.55 20.29 0.66 o -5 6 1 54.90 54.19 0.86 o -4 6 1 0.01 1.05 0.64 o -3 6 1 1.04 3.73 0.15 o -2 6 1 345.96 342.84 2.51 o -1 6 1 858.57 838.43 6.53 o 0 6 1 1195.23 1202.95 7.35 o 1 6 1 2389.66 2370.88 14.51 o 2 6 1 3.90 2.17 0.09 o 3 6 1 86.07 82.62 0.77 o 4 6 1 9.40 10.55 0.28 o 5 6 1 23.01 21.93 0.52 o 6 6 1 15.31 16.22 0.71 o 7 6 1 0.03 -0.19 0.51 o -7 7 1 3.44 5.05 0.51 o -6 7 1 4.14 3.77 0.40 o -5 7 1 0.97 0.79 0.30 o -4 7 1 49.21 47.39 0.70 o -3 7 1 687.36 674.56 5.10 o -2 7 1 42.07 36.16 0.55 o -1 7 1 1947.69 2034.26 16.56 o 0 7 1 84.90 82.99 0.67 o 1 7 1 1702.50 1765.65 10.81 o 2 7 1 153.95 155.29 1.18 o 3 7 1 20.47 23.76 0.37 o 4 7 1 207.04 206.13 1.78 o 5 7 1 4.69 5.57 0.33 o 6 7 1 2.09 2.94 0.38 o 7 7 1 3.60 4.65 0.83 o -7 8 1 0.78 0.87 0.49 o -6 8 1 2.41 2.90 0.43 o -5 8 1 663.08 680.80 5.69 o -4 8 1 941.19 933.64 7.53 o -3 8 1 58.08 46.44 0.56 o -2 8 1 27.15 33.71 0.40 o -1 8 1 545.29 565.47 4.23 o 0 8 1 32.55 27.85 0.30 o 1 8 1 68.11 58.49 0.46 o 2 8 1 41.52 49.42 0.50 o 3 8 1 1.63 0.52 0.12 o 4 8 1 84.74 83.25 0.90 o 5 8 1 729.50 762.12 6.12 o 6 8 1 126.97 130.52 1.74 o 7 8 1 4.28 4.09 0.72 o -7 9 1 21.85 24.95 1.03 o -6 9 1 9.00 9.66 0.66 o -5 9 1 122.42 127.57 1.53 o -4 9 1 345.04 345.94 3.05 o -3 9 1 497.77 502.46 3.90 o -2 9 1 1926.70 2080.66 14.94 o -1 9 1 1986.81 2191.45 16.77 o 0 9 1 47.54 59.15 0.56 o 1 9 1 0.23 0.06 0.10 o 2 9 1 3523.89 3767.96 25.58 o 3 9 1 71.90 73.67 0.79 o 4 9 1 83.05 81.67 0.90 o 5 9 1 103.76 110.96 1.28 o 6 9 1 0.01 0.23 0.33 o 7 9 1 0.21 -0.21 0.60 o -7 10 1 0.06 -0.17 0.71 o -6 10 1 0.11 0.79 0.42 o -5 10 1 188.57 189.21 2.23 o -4 10 1 505.92 487.02 4.16 o -3 10 1 30.16 32.61 0.48 o -2 10 1 20.98 30.49 0.79 o -1 10 1 352.46 391.88 3.22 o 0 10 1 59.90 58.63 0.57 o 1 10 1 136.50 139.74 0.95 o 2 10 1 22.70 29.33 0.47 o 3 10 1 12.66 14.27 0.31 o 4 10 1 96.75 92.57 1.00 o 5 10 1 316.00 310.03 2.98 o 6 10 1 41.52 42.39 1.06 o 7 10 1 1.05 2.35 1.07 o -6 11 1 0.04 -0.06 0.46 o -5 11 1 15.58 16.43 0.69 o -4 11 1 2.78 3.33 0.36 o -3 11 1 174.19 175.62 1.77 o -2 11 1 136.00 120.58 1.12 o -1 11 1 24.02 33.91 0.44 o 0 11 1 2.48 1.36 0.24 o 1 11 1 165.11 197.81 1.43 o 2 11 1 8.20 8.37 0.22 o 3 11 1 12.78 10.80 0.31 o 4 11 1 74.26 79.14 1.04 o 5 11 1 17.00 16.27 0.59 o 6 11 1 0.39 1.23 0.42 o -6 12 1 0.88 0.96 0.47 o -5 12 1 1.90 0.82 0.34 o -4 12 1 7.20 8.50 0.48 o -3 12 1 15.92 14.93 0.42 o -2 12 1 11.57 14.30 0.30 o -1 12 1 22.43 21.92 0.35 o 0 12 1 93.82 92.16 0.83 o 1 12 1 167.04 168.75 1.15 o 2 12 1 0.13 0.05 0.10 o 3 12 1 0.03 -0.13 0.13 o 4 12 1 6.58 7.60 0.31 o 5 12 1 0.12 -0.31 0.31 o 6 12 1 0.46 0.50 0.43 o -6 13 1 1.19 2.48 0.76 o -5 13 1 2.17 3.65 0.44 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-3 16 1 64.70 52.92 0.88 o -2 16 1 75.00 60.86 0.93 o -1 16 1 46.65 42.40 0.78 o 0 16 1 181.20 178.85 1.99 o 1 16 1 127.90 127.70 1.48 o 2 16 1 4.86 5.92 0.35 o 3 16 1 21.82 20.28 0.59 o 4 16 1 59.83 57.94 1.15 o 5 16 1 0.14 0.11 0.37 o -5 17 1 2.63 3.81 0.46 o -4 17 1 7.02 8.50 0.53 o -3 17 1 28.21 29.51 0.77 o -2 17 1 94.84 89.94 1.26 o -1 17 1 121.80 106.29 1.37 o 0 17 1 100.07 101.15 1.36 o 1 17 1 327.65 323.66 3.09 o 2 17 1 1.83 3.34 0.37 o 3 17 1 13.11 9.78 0.48 o 4 17 1 0.91 0.28 0.36 o 5 17 1 4.92 5.14 0.54 o -5 18 1 0.13 0.05 0.41 o -4 18 1 2.53 2.85 0.42 o -3 18 1 9.73 9.90 0.51 o -2 18 1 3.60 4.21 0.36 o -1 18 1 38.87 35.82 0.77 o 0 18 1 25.00 25.64 0.71 o 1 18 1 93.11 93.37 1.25 o 2 18 1 6.00 5.48 0.42 o 3 18 1 2.36 1.16 0.42 o 4 18 1 0.51 0.67 0.36 o 5 18 1 0.63 0.90 0.43 o -4 19 1 6.95 6.08 0.52 o -3 19 1 9.14 7.30 0.50 o -2 19 1 51.18 43.46 0.83 o -1 19 1 1.49 1.16 0.31 o 0 19 1 17.09 17.99 0.57 o 1 19 1 9.94 10.55 0.48 o 2 19 1 0.84 0.85 0.35 o 3 19 1 16.36 14.43 0.63 o 4 19 1 14.93 13.59 0.79 o -4 20 1 1.33 1.61 0.44 o -3 20 1 1.78 0.64 0.37 o -2 20 1 0.51 0.55 0.29 o -1 20 1 9.42 9.67 0.44 o 0 20 1 3.57 3.90 0.34 o 1 20 1 20.51 22.98 0.65 o 2 20 1 7.25 5.27 0.45 o 3 20 1 0.68 0.15 0.43 o 4 20 1 0.20 0.35 0.49 o -4 21 1 0.00 1.35 0.67 o -3 21 1 0.00 -0.36 0.36 o -2 21 1 0.03 -0.19 0.32 o -1 21 1 0.12 0.08 0.29 o 0 21 1 18.34 23.04 0.63 o 1 21 1 2.00 1.51 0.35 o 2 21 1 2.14 2.15 0.41 o 3 21 1 1.72 1.47 0.42 o -3 22 1 2.04 2.10 0.44 o -2 22 1 11.65 12.54 0.56 o -1 22 1 1.19 0.76 0.34 o 0 22 1 0.42 0.52 0.31 o 1 22 1 0.56 0.61 0.34 o 2 22 1 0.00 -0.35 0.35 o 3 22 1 10.43 13.48 0.67 o -2 23 1 9.53 12.07 0.59 o -1 23 1 13.48 16.13 0.59 o 0 23 1 1.83 2.04 0.33 o 1 23 1 6.00 6.59 0.48 o 2 23 1 0.89 0.51 0.41 o -1 24 1 0.92 1.20 0.37 o 0 24 1 13.25 14.31 0.55 o 1 24 1 18.16 20.08 0.71 o -7 0 2 0.01 0.02 0.51 o -6 0 2 268.31 230.11 4.05 o -5 0 2 0.76 0.36 0.37 o -4 0 2 10.38 10.93 0.91 o -3 0 2 8.41 12.07 0.99 o -2 0 2 1186.27 1169.06 12.20 o -1 0 2 3401.07 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