#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:21:56 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181224 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/02/2230206.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_2230206_Fobs loop_ _publ_author_name 'Selvaraju, Devipriya' 'Venkatesh, Ranjithkumar' 'Sundararajan, Vairam' _publ_section_title ; Hydrazine-1,2-diium bis(3-carboxy-4-hydroxybenzenesulfonate) tetrahydrate ; _journal_coeditor_code ZQ2096 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1236 _journal_page_last o1237 _journal_volume 67 _journal_year 2011 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 78.460 _cell_angle_beta 75.806 _cell_angle_gamma 77.379 _cell_length_a 7.0620 _cell_length_b 7.2069 _cell_length_c 11.5995 _exptl_crystal_F_000 282.00 _reflns_d_resolution_high 0.7513 _cod_data_source_file zq2096Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' AB21Hz in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 113.79 _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 0 286.71 259.50 8.30 o 2 0 0 322.08 315.86 11.24 o 3 0 0 171.72 189.03 5.20 o 4 0 0 171.49 166.49 4.81 o 5 0 0 929.52 880.91 29.78 o 6 0 0 256.37 243.98 11.88 o 7 0 0 169.90 166.54 10.73 o 8 0 0 13.78 12.76 1.16 o -8 1 0 73.29 68.72 6.34 o -7 1 0 13.16 13.42 0.66 o -6 1 0 5.82 5.13 0.30 o -5 1 0 8.77 9.32 0.34 o -4 1 0 374.35 391.09 11.21 o -3 1 0 209.67 189.95 5.93 o -2 1 0 5.62 4.41 0.14 o -1 1 0 47.40 42.12 1.08 o 0 1 0 1969.71 1235.90 41.46 o 1 1 0 192.13 216.24 5.42 o 2 1 0 28.72 45.68 1.23 o 3 1 0 3.82 1.51 0.08 o 4 1 0 65.18 62.00 2.60 o 5 1 0 1.00 0.59 0.11 o 6 1 0 0.07 0.29 0.14 o 7 1 0 232.27 222.04 9.88 o 8 1 0 0.02 0.14 0.18 o 9 1 0 2.47 3.43 0.47 o -8 2 0 4.40 4.13 0.37 o -7 2 0 1.75 1.28 0.22 o -6 2 0 294.52 290.36 11.27 o -5 2 0 0.02 0.28 0.10 o -4 2 0 220.52 226.05 7.08 o -3 2 0 540.76 547.20 18.74 o -2 2 0 174.67 180.93 5.24 o -1 2 0 2600.57 2322.48 111.66 o 0 2 0 295.50 289.06 11.02 o 1 2 0 346.03 310.55 8.37 o 2 2 0 123.70 162.49 4.08 o 3 2 0 102.54 104.56 3.57 o 4 2 0 2.47 3.06 0.15 o 5 2 0 19.32 17.22 0.70 o 6 2 0 187.24 182.18 6.91 o 7 2 0 84.66 81.42 3.68 o 8 2 0 0.60 0.38 0.18 o 9 2 0 0.70 0.83 0.41 o -7 3 0 3.97 3.69 0.32 o -6 3 0 42.99 39.98 1.89 o -5 3 0 148.17 141.84 4.89 o -4 3 0 371.77 383.20 11.04 o -3 3 0 38.49 39.03 1.52 o -2 3 0 53.90 63.35 2.19 o -1 3 0 484.18 577.92 25.51 o 0 3 0 33.23 33.95 1.08 o 1 3 0 2514.86 1780.26 95.34 o 2 3 0 383.09 428.42 13.14 o 3 3 0 235.00 242.75 7.57 o 4 3 0 3.49 3.32 0.23 o 5 3 0 0.02 0.02 0.10 o 6 3 0 152.87 153.11 5.79 o 7 3 0 79.73 84.80 4.88 o 8 3 0 86.24 88.29 7.19 o 9 3 0 0.24 0.02 0.35 o -7 4 0 26.24 28.13 1.38 o -6 4 0 10.25 9.63 0.69 o -5 4 0 15.40 14.53 0.57 o -4 4 0 4.99 3.68 0.18 o -3 4 0 169.56 162.84 5.14 o -2 4 0 0.17 0.29 0.07 o -1 4 0 9.92 17.40 0.63 o 0 4 0 247.92 258.97 9.80 o 1 4 0 154.55 176.15 6.18 o 2 4 0 476.07 461.80 17.81 o 3 4 0 2.88 3.47 0.16 o 4 4 0 19.19 22.20 1.11 o 5 4 0 154.65 154.09 7.86 o 6 4 0 1.57 1.62 0.26 o 7 4 0 65.99 66.67 5.44 o 8 4 0 88.27 86.72 7.07 o -6 5 0 7.79 7.16 0.45 o -5 5 0 128.78 124.47 4.29 o -4 5 0 14.78 14.28 0.50 o -3 5 0 244.29 237.93 7.37 o -2 5 0 0.61 0.11 0.08 o -1 5 0 33.45 32.35 1.05 o 0 5 0 332.73 337.40 14.04 o 1 5 0 371.80 396.78 14.60 o 2 5 0 389.99 390.04 15.24 o 3 5 0 18.59 18.35 0.66 o 4 5 0 11.77 14.30 0.71 o 5 5 0 26.82 24.38 1.28 o 6 5 0 192.34 181.92 9.89 o 7 5 0 143.13 129.40 10.41 o 8 5 0 4.72 5.58 0.69 o -5 6 0 3.78 4.52 0.28 o -4 6 0 18.95 19.70 0.68 o -3 6 0 241.12 231.79 7.15 o -2 6 0 292.29 268.73 9.01 o -1 6 0 183.13 192.41 6.58 o 0 6 0 2.80 3.99 0.20 o 1 6 0 10.63 9.91 0.53 o 2 6 0 358.45 361.24 16.09 o 3 6 0 42.62 42.79 3.35 o 4 6 0 719.39 669.22 35.89 o 5 6 0 15.27 13.13 0.82 o 6 6 0 53.52 55.15 3.36 o 7 6 0 82.17 73.15 5.95 o -4 7 0 8.87 9.49 0.46 o -3 7 0 3.75 2.26 0.17 o -2 7 0 12.00 11.81 0.46 o -1 7 0 38.71 37.26 1.30 o 0 7 0 15.04 12.95 0.70 o 1 7 0 194.61 180.13 8.15 o 2 7 0 5.37 5.15 0.64 o 3 7 0 10.41 9.06 0.45 o 4 7 0 0.06 0.01 0.16 o 5 7 0 4.95 5.32 0.49 o 6 7 0 0.13 -0.08 0.22 o 7 7 0 1.04 1.46 0.35 o -3 8 0 16.30 16.25 0.70 o -2 8 0 59.92 66.04 2.49 o -1 8 0 0.78 0.61 0.18 o 0 8 0 26.55 25.46 1.46 o 1 8 0 33.69 32.96 3.36 o 2 8 0 7.86 8.89 0.67 o 3 8 0 78.94 86.57 3.79 o 4 8 0 6.04 5.53 0.34 o 5 8 0 2.76 2.04 0.27 o 6 8 0 0.86 0.66 0.24 o 0 9 0 26.00 31.25 1.78 o 1 9 0 0.16 0.09 0.25 o 2 9 0 12.50 13.93 2.28 o 3 9 0 68.86 78.13 3.41 o 4 9 0 0.01 0.00 0.17 o -3 -9 1 0.61 0.93 0.30 o -2 -9 1 3.18 3.17 0.48 o -1 -9 1 19.15 22.19 1.29 o 0 -9 1 1.51 1.48 0.21 o -5 -8 1 12.36 12.19 0.79 o -4 -8 1 7.31 6.41 0.47 o -3 -8 1 0.88 0.90 0.31 o -2 -8 1 1.53 1.63 0.24 o -1 -8 1 136.22 135.00 11.52 o 0 -8 1 4.55 5.05 0.38 o 1 -8 1 0.78 0.48 0.14 o 2 -8 1 17.32 16.25 0.77 o 3 -8 1 2.40 3.03 0.23 o -6 -7 1 101.35 96.49 5.28 o -5 -7 1 8.69 9.25 0.62 o -4 -7 1 7.18 6.07 0.65 o -3 -7 1 31.39 32.32 1.90 o -2 -7 1 0.18 -0.05 0.14 o -1 -7 1 10.06 10.53 0.68 o 0 -7 1 4.08 4.22 0.21 o 1 -7 1 145.25 145.71 5.55 o 2 -7 1 0.05 0.10 0.13 o 3 -7 1 9.06 8.55 0.36 o 4 -7 1 1.03 1.46 0.17 o -7 -6 1 82.05 82.51 6.70 o -6 -6 1 0.65 0.57 0.21 o -5 -6 1 24.19 19.72 1.16 o -4 -6 1 66.55 61.69 3.39 o -3 -6 1 38.98 47.87 3.39 o -2 -6 1 597.03 610.48 40.78 o -1 -6 1 453.74 466.55 20.82 o 0 -6 1 66.02 61.69 2.27 o 1 -6 1 122.64 117.53 4.48 o 2 -6 1 5.76 6.79 0.29 o 3 -6 1 17.90 18.47 0.79 o 4 -6 1 306.85 281.26 9.49 o 5 -6 1 93.08 81.94 3.20 o -8 -5 1 7.87 8.15 0.89 o -7 -5 1 13.81 12.48 1.19 o -6 -5 1 9.96 9.19 0.78 o -5 -5 1 234.01 216.53 11.68 o -4 -5 1 191.19 199.77 9.39 o -3 -5 1 54.01 58.18 1.82 o -2 -5 1 212.98 231.87 9.20 o -1 -5 1 29.87 27.64 1.40 o 0 -5 1 758.58 814.00 37.32 o 1 -5 1 95.37 101.57 3.95 o 2 -5 1 58.67 52.42 1.74 o 3 -5 1 4.11 3.76 0.18 o 4 -5 1 0.58 0.64 0.13 o 5 -5 1 178.53 182.73 7.10 o 6 -5 1 21.11 19.25 0.98 o -8 -4 1 21.29 22.92 2.04 o -7 -4 1 79.15 79.64 6.48 o -6 -4 1 50.85 48.49 2.70 o -5 -4 1 19.60 19.41 0.97 o -4 -4 1 21.31 21.94 0.72 o -3 -4 1 65.82 63.53 2.22 o -2 -4 1 692.86 756.30 26.26 o -1 -4 1 53.04 50.52 1.61 o 0 -4 1 77.31 82.60 2.41 o 1 -4 1 12.45 11.77 0.39 o 2 -4 1 104.07 108.82 3.44 o 3 -4 1 1.69 1.47 0.11 o 4 -4 1 235.04 236.37 8.13 o 5 -4 1 24.57 23.07 0.85 o 6 -4 1 7.20 6.69 0.36 o 7 -4 1 23.53 25.22 1.25 o -8 -3 1 0.95 0.67 0.39 o -7 -3 1 0.04 -0.16 0.30 o -6 -3 1 596.93 627.98 27.93 o -5 -3 1 92.96 105.23 5.03 o -4 -3 1 10.23 12.41 0.47 o -3 -3 1 16.91 23.14 0.68 o -2 -3 1 6.15 4.77 0.21 o -1 -3 1 551.41 553.58 17.37 o 0 -3 1 339.18 329.91 9.53 o 1 -3 1 0.16 0.09 0.05 o 2 -3 1 402.66 440.82 14.04 o 3 -3 1 161.06 174.33 5.48 o 4 -3 1 0.74 0.27 0.10 o 5 -3 1 203.57 202.46 9.09 o 6 -3 1 24.34 21.06 1.04 o 7 -3 1 10.85 8.99 0.67 o 8 -3 1 1.03 1.10 0.24 o -8 -2 1 15.90 16.76 1.56 o -7 -2 1 0.38 0.94 0.19 o -6 -2 1 53.83 59.72 2.04 o -5 -2 1 106.26 107.39 3.34 o -4 -2 1 115.99 117.62 3.64 o -3 -2 1 87.60 104.08 4.21 o -2 -2 1 0.24 1.69 0.08 o -1 -2 1 589.62 587.58 16.36 o 0 -2 1 505.67 485.12 14.51 o 1 -2 1 1775.55 1837.57 59.92 o 2 -2 1 444.16 489.86 15.39 o 3 -2 1 475.43 486.49 15.34 o 4 -2 1 66.10 65.44 2.32 o 5 -2 1 3.82 4.01 0.22 o 6 -2 1 217.19 213.60 8.35 o 7 -2 1 4.90 3.41 0.30 o 8 -2 1 21.83 23.07 1.18 o -8 -1 1 9.72 8.71 0.52 o -7 -1 1 95.01 96.27 4.33 o -6 -1 1 204.16 206.95 7.88 o -5 -1 1 17.99 16.16 0.79 o -4 -1 1 0.18 0.16 0.08 o -3 -1 1 78.25 79.99 2.40 o -2 -1 1 575.89 546.50 14.47 o -1 -1 1 2550.17 2666.18 82.57 o 0 -1 1 12.14 9.46 0.42 o 1 -1 1 345.21 357.39 11.20 o 2 -1 1 5.02 3.64 0.12 o 3 -1 1 479.35 453.69 15.78 o 4 -1 1 61.96 64.33 2.06 o 5 -1 1 376.92 378.80 13.20 o 6 -1 1 134.78 132.54 5.18 o 7 -1 1 1.11 1.16 0.21 o 8 -1 1 44.50 42.43 2.42 o -8 0 1 43.21 43.02 2.75 o -7 0 1 48.92 46.69 2.32 o -6 0 1 0.24 0.28 0.16 o -5 0 1 1427.27 1564.26 57.40 o -4 0 1 10.07 7.86 0.26 o -3 0 1 1040.97 985.05 26.36 o -2 0 1 563.20 536.22 13.61 o -1 0 1 12.03 7.93 0.22 o 1 0 1 541.22 425.12 12.30 o 2 0 1 12948.60 8368.14 441.05 o 3 0 1 417.67 429.69 11.68 o 4 0 1 0.06 0.33 0.07 o 5 0 1 278.73 284.16 9.65 o 6 0 1 312.33 285.81 12.68 o 7 0 1 112.84 106.87 6.65 o 8 0 1 56.07 54.50 3.06 o 9 0 1 8.02 7.18 0.59 o -8 1 1 2.98 3.94 0.42 o -7 1 1 121.92 110.64 8.21 o -6 1 1 154.96 158.42 6.20 o -5 1 1 8.19 9.01 0.34 o -4 1 1 0.00 0.18 0.07 o -3 1 1 53.67 62.13 1.60 o -2 1 1 27.77 22.69 0.65 o -1 1 1 3153.44 2465.16 99.70 o 0 1 1 1519.91 1007.05 38.19 o 1 1 1 0.02 0.90 0.06 o 2 1 1 10446.49 8055.29 274.79 o 3 1 1 1442.09 1403.73 53.38 o 4 1 1 15.23 13.55 0.48 o 5 1 1 250.91 263.90 8.85 o 6 1 1 44.67 44.92 2.06 o 7 1 1 39.06 37.78 1.77 o 8 1 1 2.42 2.53 0.26 o 9 1 1 55.01 52.67 2.97 o -8 2 1 83.27 80.84 3.98 o -7 2 1 3.35 3.77 0.32 o -6 2 1 74.45 70.43 2.81 o -5 2 1 65.55 64.14 2.24 o -4 2 1 201.70 200.56 5.77 o -3 2 1 209.92 218.83 5.85 o -2 2 1 86.11 96.25 2.60 o -1 2 1 497.85 551.61 13.18 o 0 2 1 16.43 24.41 0.67 o 1 2 1 1926.88 1419.76 41.28 o 2 2 1 398.65 376.48 10.12 o 3 2 1 5.27 4.62 0.25 o 4 2 1 219.02 240.01 7.40 o 5 2 1 10.69 9.19 0.47 o 6 2 1 260.84 266.01 11.49 o 7 2 1 34.57 34.02 1.60 o 8 2 1 13.88 13.23 0.71 o 9 2 1 0.16 0.24 0.35 o -7 3 1 81.09 78.89 5.09 o -6 3 1 20.13 18.51 1.15 o -5 3 1 36.05 32.43 1.23 o -4 3 1 478.86 466.50 13.46 o -3 3 1 86.89 89.88 2.62 o -2 3 1 1149.32 1174.06 36.25 o -1 3 1 314.18 300.42 9.30 o 0 3 1 1090.45 1025.76 38.93 o 1 3 1 3299.59 2651.83 75.20 o 2 3 1 44.18 48.41 1.53 o 3 3 1 133.99 130.83 4.11 o 4 3 1 32.90 37.42 1.20 o 5 3 1 6.76 6.76 0.39 o 6 3 1 15.32 15.06 0.64 o 7 3 1 9.15 9.54 0.59 o 8 3 1 41.43 45.40 3.81 o 9 3 1 14.93 16.93 1.60 o -7 4 1 6.31 6.75 0.47 o -6 4 1 5.74 5.62 0.39 o -5 4 1 63.76 62.12 2.85 o -4 4 1 4.43 4.03 0.19 o -3 4 1 60.44 57.21 1.82 o -2 4 1 25.94 23.28 0.70 o -1 4 1 176.75 173.74 4.98 o 0 4 1 67.24 47.36 1.83 o 1 4 1 28.61 52.06 1.62 o 2 4 1 85.39 80.76 2.73 o 3 4 1 159.07 158.65 4.99 o 4 4 1 72.47 73.65 2.54 o 5 4 1 266.76 268.43 10.37 o 6 4 1 59.31 59.97 2.88 o 7 4 1 59.48 55.91 4.59 o 8 4 1 1.85 1.62 0.41 o -6 5 1 17.36 16.44 0.94 o -5 5 1 45.78 43.03 1.57 o -4 5 1 84.49 77.77 2.45 o -3 5 1 161.04 154.31 4.79 o -2 5 1 333.48 351.19 10.81 o -1 5 1 66.84 58.91 1.93 o 0 5 1 11.30 13.55 0.45 o 1 5 1 163.71 159.26 5.47 o 2 5 1 537.88 554.42 21.10 o 3 5 1 202.07 210.34 6.80 o 4 5 1 73.13 73.91 2.60 o 5 5 1 83.72 78.40 3.07 o 6 5 1 43.82 46.23 2.18 o 7 5 1 205.55 198.44 15.86 o 8 5 1 59.21 62.14 5.12 o -5 6 1 11.20 12.37 0.57 o -4 6 1 12.31 11.86 0.54 o -3 6 1 1.49 1.77 0.14 o -2 6 1 15.55 13.75 0.52 o -1 6 1 541.18 548.67 16.92 o 0 6 1 177.05 156.88 5.93 o 1 6 1 114.69 119.16 4.63 o 2 6 1 14.84 14.44 0.49 o 3 6 1 3.12 3.51 0.33 o 4 6 1 134.79 133.73 6.71 o 5 6 1 46.36 42.32 2.91 o 6 6 1 275.60 275.11 14.89 o 7 6 1 1.29 1.30 0.37 o 8 6 1 42.33 43.18 3.62 o -4 7 1 37.89 37.32 1.50 o -3 7 1 46.41 44.07 1.74 o -2 7 1 35.71 33.49 1.18 o -1 7 1 0.13 1.20 0.22 o 0 7 1 93.06 79.47 4.07 o 1 7 1 0.27 0.81 0.11 o 2 7 1 3.82 4.07 0.22 o 3 7 1 116.03 115.09 4.96 o 4 7 1 4.20 3.09 0.30 o 5 7 1 2.15 2.13 0.27 o 6 7 1 124.38 121.59 6.64 o 7 7 1 2.83 2.43 0.43 o -3 8 1 0.73 0.53 0.17 o -2 8 1 27.00 31.80 1.45 o -1 8 1 32.65 37.94 1.71 o 0 8 1 32.11 32.86 1.48 o 1 8 1 6.98 6.80 0.36 o 2 8 1 9.80 9.90 0.44 o 3 8 1 34.03 34.28 1.55 o 4 8 1 0.63 1.02 0.22 o 5 8 1 31.04 31.84 1.84 o 6 8 1 6.22 5.86 0.67 o -1 9 1 23.76 27.94 1.30 o 0 9 1 37.93 44.15 1.98 o 1 9 1 0.16 0.05 0.15 o 2 9 1 20.21 21.87 1.16 o 3 9 1 8.28 7.19 0.42 o 4 9 1 3.83 4.61 0.41 o -2 -9 2 48.03 52.88 7.36 o -1 -9 2 0.10 0.29 0.17 o -5 -8 2 3.46 3.19 0.32 o -4 -8 2 3.49 3.58 0.32 o -3 -8 2 12.73 12.31 0.75 o -2 -8 2 7.61 7.15 0.87 o -1 -8 2 2.65 2.88 0.56 o 0 -8 2 4.15 4.04 0.30 o 1 -8 2 35.51 35.05 1.57 o 2 -8 2 6.11 6.61 0.34 o -6 -7 2 0.00 -0.05 0.21 o -5 -7 2 2.69 2.26 0.26 o -4 -7 2 128.05 116.03 6.33 o -3 -7 2 24.07 20.76 1.19 o -2 -7 2 118.94 115.57 7.85 o -1 -7 2 3.77 4.31 0.33 o 0 -7 2 10.08 10.36 0.46 o 1 -7 2 115.71 127.52 4.38 o 2 -7 2 13.46 12.26 0.53 o 3 -7 2 116.69 110.97 4.30 o 4 -7 2 3.86 4.12 0.26 o -7 -6 2 35.63 33.77 2.86 o -6 -6 2 98.65 96.38 5.31 o -5 -6 2 5.40 6.70 0.47 o -4 -6 2 66.21 60.68 3.35 o -3 -6 2 26.82 22.73 1.29 o -2 -6 2 78.99 85.06 6.41 o -1 -6 2 241.83 221.49 11.84 o 0 -6 2 86.10 92.48 2.90 o 1 -6 2 94.30 92.41 3.18 o 2 -6 2 22.41 20.69 0.83 o 3 -6 2 76.00 77.81 2.71 o 4 -6 2 6.20 6.73 0.32 o 5 -6 2 31.01 30.07 1.44 o -7 -5 2 14.18 12.70 1.21 o -6 -5 2 30.62 26.44 1.54 o -5 -5 2 26.54 22.68 1.32 o -4 -5 2 8.07 8.11 0.44 o -3 -5 2 418.44 451.27 18.71 o -2 -5 2 1019.61 1053.16 51.69 o -1 -5 2 94.29 87.38 3.51 o 0 -5 2 416.03 446.89 15.16 o 1 -5 2 6.44 6.61 0.26 o 2 -5 2 115.35 114.44 3.93 o 3 -5 2 112.33 112.05 3.66 o 4 -5 2 177.79 161.68 5.60 o 5 -5 2 3.51 3.47 0.26 o 6 -5 2 51.58 49.84 2.33 o -8 -4 2 6.10 6.81 0.79 o 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11.28 0.92 o