#------------------------------------------------------------------------------ #$Date: 2013-08-28 13:42:33 +0300 (Wed, 28 Aug 2013) $ #$Revision: 88054 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/77/2237739.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_2237739_Fobs loop_ _publ_author_name 'Narayanam, Nagaraju' 'Gangu, Kranthi Kumar' 'Kurra, Balakrishna' 'Mukkamala, Saratchandra Babu' _publ_section_title ; Piperazine-1,4-diium bis(2,4,5-tricarboxybenzoate) dihydrate ; _journal_coeditor_code YK2086 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o574 _journal_page_last o575 _journal_volume 69 _journal_year 2013 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 87.117 _cell_angle_beta 89.527 _cell_angle_gamma 70.962 _cell_length_a 8.2520 _cell_length_b 8.4810 _cell_length_c 9.6370 _exptl_crystal_F_000 328.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file yk2086Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title Hemi(piperazinediium)benzene-1,2,4,5-tetracarboxylatemonohydrate _shelx_refln_list_code 4 _shelx_f_calc_maximum 122.86 _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 3.18 6.53 0.24 o 2 0 0 39.22 48.06 0.57 o 3 0 0 2186.84 2307.39 23.38 o 4 0 0 25.57 22.01 0.42 o 5 0 0 232.12 226.90 2.61 o 6 0 0 36.42 38.28 0.72 o 7 0 0 71.37 70.65 1.91 o 8 0 0 129.84 137.76 3.26 o 9 0 0 12.31 13.33 0.86 o -8 1 0 3.28 3.94 0.48 o -7 1 0 0.00 0.06 0.26 o -6 1 0 109.80 113.73 2.19 o -5 1 0 24.34 26.20 0.60 o -4 1 0 115.38 119.14 1.46 o -3 1 0 312.52 344.25 3.43 o -2 1 0 6663.93 6425.51 62.20 o -1 1 0 810.08 776.76 6.87 o 0 1 0 591.65 577.83 14.71 o 1 1 0 84.04 74.92 1.02 o 2 1 0 4411.85 4460.25 48.44 o 3 1 0 5.29 3.48 0.18 o 4 1 0 938.99 913.21 10.27 o 5 1 0 183.54 185.33 2.35 o 6 1 0 182.76 183.99 2.26 o 7 1 0 4.28 4.78 0.40 o 8 1 0 51.27 47.39 1.62 o 9 1 0 10.17 11.97 1.10 o -8 2 0 62.02 70.25 1.76 o -7 2 0 3.63 2.54 0.35 o -6 2 0 47.72 48.60 1.08 o -5 2 0 351.29 350.73 3.86 o -4 2 0 448.14 440.87 4.68 o -3 2 0 124.62 120.75 1.50 o -2 2 0 315.15 335.07 3.97 o -1 2 0 21.02 20.11 0.38 o 0 2 0 437.68 390.53 6.07 o 1 2 0 918.90 908.81 9.13 o 2 2 0 15093.42 15123.86 216.19 o 3 2 0 2184.75 2193.44 22.33 o 4 2 0 51.07 42.77 0.68 o 5 2 0 159.74 169.47 2.31 o 6 2 0 273.14 296.49 3.65 o 7 2 0 5.36 5.20 0.50 o 8 2 0 0.00 -0.02 0.35 o 9 2 0 165.03 165.72 4.83 o -7 3 0 1.74 1.32 0.32 o -6 3 0 52.93 53.68 1.05 o -5 3 0 6.14 7.05 0.30 o -4 3 0 26.33 26.04 0.50 o -3 3 0 1.89 2.70 0.16 o -2 3 0 1268.86 1282.49 13.17 o -1 3 0 469.70 504.58 6.48 o 0 3 0 260.38 281.57 4.55 o 1 3 0 85.95 82.52 1.12 o 2 3 0 2.55 2.09 0.13 o 3 3 0 194.70 200.18 2.37 o 4 3 0 818.25 880.43 10.57 o 5 3 0 172.33 170.49 2.35 o 6 3 0 5.70 4.56 0.34 o 7 3 0 30.72 28.25 0.82 o 8 3 0 0.13 0.50 0.42 o 9 3 0 58.79 59.19 2.46 o -7 4 0 5.27 5.65 0.67 o -6 4 0 87.29 84.22 1.71 o -5 4 0 50.42 54.87 1.01 o -4 4 0 0.55 1.24 0.16 o -3 4 0 20.35 19.18 0.47 o -2 4 0 215.17 221.20 3.76 o -1 4 0 0.02 0.13 0.11 o 0 4 0 324.72 335.44 5.23 o 1 4 0 755.86 757.15 8.81 o 2 4 0 7.05 6.53 0.25 o 3 4 0 79.03 85.24 1.32 o 4 4 0 788.40 814.75 9.66 o 5 4 0 414.69 415.53 5.49 o 6 4 0 1.80 2.53 0.27 o 7 4 0 24.44 24.24 0.86 o 8 4 0 126.51 124.39 2.75 o 9 4 0 7.30 7.91 1.92 o -6 5 0 22.35 26.48 1.06 o -5 5 0 5.83 5.15 0.41 o -4 5 0 127.29 110.54 1.98 o -3 5 0 11.86 11.97 0.37 o -2 5 0 161.08 157.75 2.85 o -1 5 0 0.00 -0.02 0.20 o 0 5 0 5.48 6.26 0.79 o 1 5 0 178.74 189.58 7.37 o 2 5 0 2.70 2.31 0.14 o 3 5 0 286.68 283.42 3.74 o 4 5 0 330.82 330.01 4.88 o 5 5 0 8.58 7.24 0.38 o 6 5 0 187.52 191.15 2.88 o 7 5 0 69.50 72.42 1.62 o 8 5 0 53.89 52.79 1.62 o 9 5 0 4.85 3.48 0.73 o -5 6 0 55.20 65.04 1.59 o -4 6 0 75.06 73.56 1.48 o -3 6 0 1.16 1.21 0.19 o -2 6 0 5.82 5.53 0.92 o -1 6 0 5.29 4.68 0.58 o 1 6 0 4.70 7.27 0.52 o 2 6 0 40.41 40.15 0.72 o 3 6 0 21.23 24.11 0.56 o 4 6 0 38.19 41.06 0.85 o 5 6 0 38.38 35.01 0.85 o 6 6 0 259.21 240.43 3.88 o 7 6 0 9.36 8.39 0.63 o 8 6 0 14.85 15.42 0.79 o 9 6 0 4.51 6.49 0.87 o -4 7 0 13.00 11.98 0.57 o -3 7 0 26.44 27.20 0.70 o -2 7 0 67.73 61.51 1.94 o -1 7 0 244.74 236.51 7.72 o 0 7 0 47.95 45.11 1.93 o 1 7 0 12.64 14.34 0.92 o 2 7 0 115.56 114.28 2.44 o 3 7 0 510.31 517.55 7.67 o 4 7 0 8.78 8.58 0.46 o 5 7 0 12.99 14.76 0.60 o 6 7 0 8.51 6.00 0.61 o 7 7 0 0.17 0.32 0.36 o 8 7 0 50.89 47.13 1.53 o -3 8 0 34.29 44.13 1.06 o -2 8 0 14.99 15.63 0.97 o -1 8 0 0.03 0.63 0.48 o 0 8 0 36.88 36.17 2.39 o 1 8 0 0.16 -0.02 0.24 o 2 8 0 44.07 45.41 1.23 o 3 8 0 214.52 219.54 5.10 o 4 8 0 0.18 -0.05 0.22 o 5 8 0 77.65 77.44 1.80 o 6 8 0 17.05 19.39 0.88 o 7 8 0 0.76 0.24 0.34 o 8 8 0 38.03 33.10 1.30 o -1 9 0 1.66 0.87 0.93 o 0 9 0 10.45 9.81 1.05 o 1 9 0 0.32 0.28 0.19 o 2 9 0 28.75 28.54 0.95 o 3 9 0 1.84 2.01 0.36 o 4 9 0 148.35 149.76 4.45 o 5 9 0 40.33 36.87 1.50 o 6 9 0 11.70 14.07 1.37 o 7 9 0 17.97 20.88 1.17 o 3 10 0 0.25 0.39 0.29 o 4 10 0 4.89 4.65 0.75 o -6 -9 1 0.05 0.58 0.39 o -5 -9 1 63.91 60.36 1.78 o -4 -9 1 17.22 14.04 1.46 o -3 -9 1 4.57 4.38 0.71 o -2 -9 1 12.25 13.09 0.66 o -1 -9 1 12.19 12.97 0.61 o 0 -9 1 70.89 71.26 2.53 o 1 -9 1 0.51 0.40 0.29 o -8 -8 1 122.18 104.66 2.55 o -7 -8 1 9.59 10.29 0.86 o -6 -8 1 7.87 8.24 0.62 o -5 -8 1 6.83 6.29 0.78 o -4 -8 1 89.39 89.51 1.90 o -3 -8 1 62.04 65.90 1.93 o -2 -8 1 0.72 0.60 0.25 o -1 -8 1 2.86 2.14 0.38 o 0 -8 1 71.14 68.62 1.38 o 1 -8 1 30.41 29.59 2.01 o 2 -8 1 18.54 18.95 0.60 o -8 -7 1 102.96 86.56 2.22 o -7 -7 1 15.73 12.78 0.79 o -6 -7 1 397.29 392.86 6.73 o -5 -7 1 0.45 0.27 0.28 o -4 -7 1 19.26 18.48 0.63 o -3 -7 1 6.00 6.89 0.32 o -2 -7 1 14.61 16.40 0.56 o -1 -7 1 33.08 31.61 0.97 o 0 -7 1 96.74 94.56 4.15 o 1 -7 1 15.93 14.63 1.31 o 2 -7 1 7.88 6.73 0.36 o 3 -7 1 33.95 37.12 1.00 o 4 -7 1 24.38 22.83 0.80 o -9 -6 1 6.26 6.24 0.87 o -8 -6 1 82.18 76.32 2.01 o -7 -6 1 17.24 17.35 0.87 o -6 -6 1 682.47 650.12 10.54 o -5 -6 1 63.63 59.85 1.57 o -4 -6 1 55.94 57.09 1.13 o -3 -6 1 6.89 6.40 0.30 o -2 -6 1 0.66 0.40 0.11 o -1 -6 1 63.21 64.05 1.28 o 0 -6 1 291.83 289.31 8.71 o 1 -6 1 14.00 14.50 0.70 o 2 -6 1 368.09 373.79 5.44 o 3 -6 1 89.67 90.37 1.63 o 4 -6 1 2.35 2.74 0.31 o 5 -6 1 14.15 14.77 0.88 o -9 -5 1 0.55 -0.58 0.47 o -8 -5 1 104.58 109.93 2.98 o -7 -5 1 7.89 11.55 0.73 o -6 -5 1 438.77 419.89 7.05 o -5 -5 1 48.79 47.90 1.04 o -4 -5 1 36.17 34.92 0.80 o -3 -5 1 220.35 224.19 3.40 o -2 -5 1 0.90 2.25 0.24 o -1 -5 1 377.67 366.42 6.75 o 0 -5 1 244.94 241.01 7.30 o 1 -5 1 3.02 3.20 0.26 o 2 -5 1 662.17 639.37 8.08 o 3 -5 1 22.36 22.08 0.72 o 4 -5 1 41.01 40.20 0.96 o 5 -5 1 53.98 59.17 1.34 o 6 -5 1 5.94 5.09 0.76 o -9 -4 1 2.40 0.72 0.93 o -8 -4 1 59.13 58.35 2.58 o -7 -4 1 24.51 21.53 1.05 o -6 -4 1 27.03 23.72 0.78 o -5 -4 1 5.50 5.93 0.36 o -4 -4 1 2924.57 3085.63 35.33 o -3 -4 1 56.06 48.16 0.78 o -2 -4 1 103.20 107.05 1.52 o -1 -4 1 2.08 1.09 0.19 o 0 -4 1 429.62 400.76 5.64 o 1 -4 1 349.07 345.60 4.91 o 2 -4 1 23.39 20.74 0.43 o 3 -4 1 172.13 168.45 3.08 o 4 -4 1 477.01 490.86 5.18 o 5 -4 1 86.55 88.53 1.42 o 6 -4 1 263.12 278.68 4.41 o 7 -4 1 38.44 39.90 1.68 o -9 -3 1 7.64 8.26 1.04 o -8 -3 1 37.60 37.02 1.80 o -7 -3 1 1.46 1.26 0.34 o -6 -3 1 132.25 136.48 2.25 o -5 -3 1 764.08 786.30 8.88 o -4 -3 1 50.12 52.96 1.09 o -3 -3 1 127.07 128.59 1.61 o -2 -3 1 18.20 23.62 0.43 o -1 -3 1 1632.10 1686.89 23.78 o 0 -3 1 6.89 2.74 0.17 o 1 -3 1 321.51 368.27 4.78 o 2 -3 1 91.08 86.48 1.04 o 3 -3 1 379.01 375.01 3.83 o 4 -3 1 777.25 792.03 8.19 o 5 -3 1 183.87 182.15 2.34 o 6 -3 1 78.29 77.75 1.37 o 7 -3 1 5.27 5.87 0.49 o -9 -2 1 75.99 74.91 2.80 o -8 -2 1 14.02 16.61 1.03 o -7 -2 1 61.83 62.89 1.45 o -6 -2 1 141.37 144.71 2.02 o -5 -2 1 206.13 197.82 2.37 o -4 -2 1 56.32 58.98 0.82 o -3 -2 1 3407.34 3488.36 46.85 o -2 -2 1 11526.44 11440.03 146.47 o -1 -2 1 3.91 4.74 0.13 o 0 -2 1 100.18 75.01 0.83 o 1 -2 1 4012.87 4044.62 45.28 o 2 -2 1 776.67 801.70 7.40 o 3 -2 1 0.10 0.09 0.09 o 4 -2 1 258.09 259.32 2.87 o 5 -2 1 233.92 238.96 2.59 o 6 -2 1 413.94 440.11 5.17 o 7 -2 1 24.33 24.08 0.78 o 8 -2 1 134.48 132.88 2.59 o -9 -1 1 10.67 11.33 0.82 o -8 -1 1 5.96 6.11 1.00 o -7 -1 1 2.81 4.42 0.53 o -6 -1 1 43.54 42.15 0.82 o -5 -1 1 1.52 1.34 0.19 o -4 -1 1 108.71 114.65 1.62 o -3 -1 1 312.75 326.25 3.18 o -2 -1 1 72.31 64.44 0.75 o -1 -1 1 287.14 247.50 2.58 o 0 -1 1 1992.36 1869.01 19.31 o 1 -1 1 367.02 354.52 3.02 o 2 -1 1 857.72 924.26 9.75 o 3 -1 1 104.26 96.52 1.18 o 4 -1 1 139.39 148.68 2.02 o 5 -1 1 0.10 -0.01 0.16 o 6 -1 1 219.09 215.39 2.75 o 7 -1 1 78.29 78.81 1.54 o 8 -1 1 0.05 0.20 0.30 o -9 0 1 4.75 5.37 0.63 o -8 0 1 19.22 21.78 0.93 o -7 0 1 278.79 269.67 4.35 o -6 0 1 51.09 52.12 1.18 o -5 0 1 238.92 269.28 3.24 o -4 0 1 61.44 64.95 0.90 o -3 0 1 88.21 76.97 0.97 o -2 0 1 277.45 271.36 2.55 o -1 0 1 23.23 17.39 0.26 o 1 0 1 169.93 140.44 1.67 o 2 0 1 310.13 271.39 2.67 o 3 0 1 14.33 11.64 0.29 o 4 0 1 203.91 193.84 2.36 o 5 0 1 46.21 47.35 0.83 o 6 0 1 13.71 14.44 0.47 o 7 0 1 248.02 257.11 4.09 o 8 0 1 360.40 361.34 5.59 o 9 0 1 4.14 3.76 0.56 o -8 1 1 8.18 9.25 0.58 o -7 1 1 26.62 27.02 0.90 o -6 1 1 91.77 93.11 1.44 o -5 1 1 115.59 103.97 1.49 o -4 1 1 0.57 0.25 0.12 o -3 1 1 3904.67 4002.87 40.16 o -2 1 1 990.43 962.17 8.75 o -1 1 1 2091.19 2025.35 16.41 o 0 1 1 855.03 915.74 8.10 o 1 1 1 433.84 409.22 4.22 o 2 1 1 116.31 98.20 1.13 o 3 1 1 190.49 206.61 2.07 o 4 1 1 389.58 404.67 5.35 o 5 1 1 87.88 79.20 1.38 o 6 1 1 11.36 11.09 0.44 o 7 1 1 17.91 19.13 0.87 o 8 1 1 2.89 3.70 0.50 o 9 1 1 98.10 103.23 3.45 o -8 2 1 58.54 54.95 1.46 o -7 2 1 20.47 20.45 0.73 o -6 2 1 40.94 38.90 0.86 o -5 2 1 187.04 183.47 2.20 o -4 2 1 658.12 664.52 6.91 o -3 2 1 616.11 686.01 7.06 o -2 2 1 31.08 38.52 0.46 o -1 2 1 1157.19 1098.80 14.39 o 0 2 1 347.27 305.58 4.62 o 1 2 1 2403.18 2263.54 21.68 o 2 2 1 484.82 502.06 4.89 o 3 2 1 265.78 259.99 3.92 o 4 2 1 122.88 120.71 1.49 o 5 2 1 343.12 348.65 4.13 o 6 2 1 261.04 250.73 4.37 o 7 2 1 0.73 0.45 0.23 o 8 2 1 5.12 6.04 0.60 o 9 2 1 192.65 183.98 4.25 o -7 3 1 0.55 0.13 0.28 o -6 3 1 6.80 4.40 0.33 o -5 3 1 49.55 54.45 0.94 o -4 3 1 189.35 197.87 2.27 o -3 3 1 0.28 0.21 0.08 o -2 3 1 393.82 402.99 4.03 o -1 3 1 5762.91 5870.69 73.53 o 0 3 1 20.06 21.57 0.58 o 1 3 1 280.86 303.14 3.61 o 2 3 1 20.84 22.79 0.48 o 3 3 1 8.60 10.98 0.34 o 4 3 1 258.11 268.04 3.71 o 5 3 1 25.61 27.46 0.62 o 6 3 1 497.85 500.49 6.74 o 7 3 1 23.05 23.13 0.88 o 8 3 1 13.31 14.45 0.94 o 9 3 1 83.66 81.58 2.45 o -7 4 1 2.47 4.59 0.46 o -6 4 1 2.28 1.40 0.35 o -5 4 1 1.63 1.72 0.25 o -4 4 1 41.33 43.62 0.67 o -3 4 1 464.93 474.35 5.75 o -2 4 1 58.64 47.46 1.09 o -1 4 1 194.58 222.71 3.27 o 0 4 1 15.31 16.57 0.39 o 1 4 1 385.44 385.00 4.70 o 2 4 1 11.41 12.21 0.32 o 3 4 1 39.24 38.42 0.70 o 4 4 1 800.11 826.56 12.41 o 5 4 1 5.80 4.39 0.31 o 6 4 1 111.02 105.22 1.99 o 7 4 1 37.84 40.28 1.27 o 8 4 1 103.76 101.46 2.42 o 9 4 1 45.17 46.21 1.76 o -6 5 1 12.82 12.10 0.86 o -5 5 1 7.20 6.06 0.44 o -4 5 1 0.40 0.01 0.16 o -3 5 1 21.67 22.29 0.52 o -2 5 1 121.44 127.17 2.40 o -1 5 1 20.06 15.81 0.76 o 0 5 1 128.24 136.69 3.76 o 1 5 1 1228.20 1307.28 29.35 o 2 5 1 260.52 243.82 4.47 o 3 5 1 5.05 8.60 0.36 o 4 5 1 126.26 124.96 1.91 o 5 5 1 1.24 1.29 0.27 o 6 5 1 39.75 40.77 1.54 o 7 5 1 5.58 4.55 0.53 o 8 5 1 159.69 156.88 3.32 o 9 5 1 13.61 11.49 0.88 o -5 6 1 56.32 45.28 1.17 o -4 6 1 37.84 39.27 0.98 o -3 6 1 13.89 11.03 0.61 o -2 6 1 0.10 0.01 0.25 o -1 6 1 45.60 38.72 1.34 o 0 6 1 136.46 135.14 3.39 o 1 6 1 357.93 375.26 18.65 o 2 6 1 2.48 4.46 0.19 o 3 6 1 7.29 9.01 0.34 o 4 6 1 444.54 454.24 7.07 o 5 6 1 7.71 4.76 0.43 o 6 6 1 17.31 18.47 0.85 o 7 6 1 77.79 80.16 1.98 o 8 6 1 51.36 53.69 1.45 o 9 6 1 12.52 14.11 0.96 o -4 7 1 0.03 0.14 0.20 o -3 7 1 27.17 26.12 0.83 o -2 7 1 3.36 2.83 0.50 o -1 7 1 46.05 43.71 1.54 o 0 7 1 0.94 2.28 0.62 o 1 7 1 149.40 142.34 3.76 o 2 7 1 0.35 0.77 0.18 o 3 7 1 58.08 62.55 1.18 o 4 7 1 59.01 63.41 1.30 o 5 7 1 6.37 5.92 0.45 o 6 7 1 129.30 139.58 2.87 o 7 7 1 1.92 1.78 0.43 o 8 7 1 4.64 6.42 0.62 o -3 8 1 59.10 55.01 1.23 o -2 8 1 5.00 4.03 0.61 o -1 8 1 18.56 17.39 1.02 o 0 8 1 13.30 15.52 1.26 o 1 8 1 1.55 1.99 0.20 o 2 8 1 41.99 35.43 1.08 o 3 8 1 16.48 16.94 0.76 o 4 8 1 14.45 17.10 0.67 o 5 8 1 44.87 49.15 1.54 o 6 8 1 26.15 28.27 0.93 o 7 8 1 6.38 7.23 0.59 o 8 8 1 12.08 11.85 0.75 o -1 9 1 0.11 0.67 0.53 o 0 9 1 0.11 0.58 0.49 o 1 9 1 1.68 1.11 0.20 o 2 9 1 16.53 15.13 0.74 o 3 9 1 81.28 83.83 2.11 o 4 9 1 19.18 17.37 1.95 o 5 9 1 7.90 5.24 0.76 o 6 9 1 13.69 13.15 1.42 o 7 9 1 0.00 0.28 0.49 o 3 10 1 19.56 18.58 1.11 o 4 10 1 15.06 15.79 1.17 o -6 -9 2 0.38 0.38 0.38 o -5 -9 2 62.63 67.96 1.95 o -4 -9 2 2.19 2.31 0.39 o -3 -9 2 20.51 19.26 0.90 o -2 -9 2 484.05 485.50 9.24 o -1 -9 2 54.00 55.81 1.50 o 0 -9 2 26.82 26.92 1.43 o -7 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