#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2212046.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_2212046_Fobs loop_ _publ_author_name 'Srinivasan, Krishnan' 'Govindarajan, Subbaiah' 'Harrison, William T. A.' _publ_section_title ; Iron(II) hydrazinium sulfate ; _journal_coeditor_code BR2024 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first i41 _journal_page_last i42 _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 92.034 _cell_angle_beta 103.313 _cell_angle_gamma 99.237 _cell_length_a 5.3306 _cell_length_b 5.8205 _cell_length_c 7.3835 _exptl_crystal_F_000 160.00 _reflns_d_resolution_high 0.7572 _[local]_cod_data_source_file br2024Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' SRINI KS11 FE/AMINE' _shelx_refln_list_code 4 _shelx_f_calc_maximum 64.22 _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 3.52 3.32 0.67 o 2 0 0 50.69 65.72 1.67 o 3 0 0 2051.75 2024.43 30.55 o 4 0 0 58.38 55.09 1.64 o 5 0 0 212.05 218.27 5.77 o 6 0 0 203.23 220.16 7.94 o -6 1 0 0.49 3.37 1.60 o -5 1 0 301.92 307.17 9.14 o -4 1 0 11.07 4.63 1.05 o -3 1 0 238.73 233.96 4.29 o -2 1 0 1235.45 1093.10 22.14 o -1 1 0 430.81 452.79 13.82 o 0 1 0 538.08 524.63 12.52 o 1 1 0 4124.68 3986.50 74.39 o 2 1 0 760.83 814.42 17.65 o 3 1 0 517.72 499.53 10.20 o 4 1 0 44.78 42.25 2.33 o 5 1 0 37.72 40.34 2.02 o 6 1 0 310.11 322.35 14.14 o -6 2 0 19.39 15.15 2.73 o -5 2 0 5.98 3.70 1.09 o -4 2 0 609.35 599.32 17.45 o -3 2 0 0.35 -0.66 0.66 o -2 2 0 180.22 164.50 3.56 o -1 2 0 1195.97 1118.36 26.64 o 0 2 0 237.98 252.43 5.05 o 1 2 0 192.22 184.01 4.35 o 2 2 0 372.81 370.46 6.93 o 3 2 0 385.79 382.21 8.27 o 4 2 0 809.09 834.41 16.37 o 5 2 0 10.47 5.01 1.35 o 6 2 0 63.67 54.92 3.52 o -6 3 0 290.26 279.24 19.38 o -5 3 0 44.38 42.61 4.26 o -4 3 0 49.75 47.91 3.73 o -3 3 0 223.01 212.49 7.00 o -2 3 0 91.11 82.51 2.44 o -1 3 0 284.34 252.85 6.19 o 0 3 0 230.00 218.29 9.30 o 1 3 0 91.76 93.25 4.37 o 2 3 0 42.28 42.02 1.70 o 3 3 0 0.48 3.79 1.15 o 4 3 0 331.66 354.29 8.83 o 5 3 0 253.07 256.13 12.97 o -6 4 0 205.71 231.07 22.66 o -5 4 0 369.12 394.93 14.71 o -4 4 0 13.64 11.70 1.15 o -3 4 0 880.87 862.12 18.68 o -2 4 0 102.88 110.24 2.77 o -1 4 0 51.08 52.94 1.77 o 0 4 0 1842.13 1815.53 32.08 o 1 4 0 9.53 10.54 1.13 o 2 4 0 4.37 6.29 1.84 o 3 4 0 384.64 381.98 11.73 o 4 4 0 134.51 138.40 6.34 o -5 5 0 469.69 601.08 51.42 o -4 5 0 6.38 5.23 2.12 o -3 5 0 121.89 123.97 3.59 o -2 5 0 920.30 973.96 22.93 o -1 5 0 26.97 20.21 1.77 o 0 5 0 181.46 201.04 5.58 o 1 5 0 500.46 518.37 13.74 o 2 5 0 0.67 3.51 1.38 o 3 5 0 280.94 280.33 13.42 o 4 5 0 20.02 19.96 2.22 o -4 6 0 385.48 405.98 23.04 o -3 6 0 1.61 1.90 0.75 o -2 6 0 138.28 132.61 6.20 o -1 6 0 463.28 495.43 28.83 o 0 6 0 3.55 1.18 2.18 o 1 6 0 234.08 250.22 9.41 o 2 6 0 71.71 67.28 4.75 o 3 6 0 10.06 7.87 3.54 o -3 7 0 46.48 53.93 8.96 o -2 7 0 15.05 19.68 3.42 o -1 7 0 115.81 105.42 10.14 o 0 7 0 20.89 14.98 4.75 o 1 7 0 98.84 91.16 11.45 o -1 -7 1 19.16 26.29 4.46 o 0 -7 1 11.82 8.88 2.32 o 1 -7 1 298.06 301.10 17.37 o 2 -7 1 29.22 32.85 2.08 o 3 -7 1 4.95 0.43 4.33 o -3 -6 1 139.78 153.93 9.43 o -2 -6 1 27.92 30.74 2.42 o -1 -6 1 239.20 241.68 11.95 o 0 -6 1 8.56 6.40 1.66 o 1 -6 1 8.03 6.59 1.90 o 2 -6 1 292.05 300.68 11.32 o 3 -6 1 40.49 40.69 3.68 o 4 -6 1 6.35 7.74 3.61 o -4 -5 1 43.10 39.07 2.61 o -3 -5 1 699.36 734.31 22.21 o -2 -5 1 98.86 103.35 4.34 o -1 -5 1 1.69 2.47 1.51 o 0 -5 1 1719.84 1718.36 38.69 o 1 -5 1 2.42 2.64 0.84 o 2 -5 1 36.21 29.15 2.47 o 3 -5 1 663.12 698.41 21.10 o 4 -5 1 0.23 0.19 1.47 o 5 -5 1 66.01 75.73 6.57 o -5 -4 1 287.91 279.64 16.73 o -4 -4 1 2.11 2.57 1.29 o -3 -4 1 11.43 13.32 1.12 o -2 -4 1 707.13 735.27 17.39 o -1 -4 1 2.53 1.49 0.82 o 0 -4 1 510.01 507.20 12.24 o 1 -4 1 1210.65 1286.38 30.63 o 2 -4 1 40.58 38.17 1.31 o 3 -4 1 202.51 198.67 7.90 o 4 -4 1 31.14 32.49 2.38 o 5 -4 1 33.47 36.73 3.44 o 6 -4 1 275.32 263.00 32.60 o -5 -3 1 3.65 2.76 1.95 o -4 -3 1 524.61 536.96 11.95 o -3 -3 1 7.44 5.35 0.84 o -2 -3 1 100.77 101.97 3.64 o -1 -3 1 424.87 386.48 7.87 o 0 -3 1 1.30 1.51 0.85 o 1 -3 1 1285.00 1328.80 30.43 o 2 -3 1 510.98 501.89 10.11 o 3 -3 1 211.12 213.50 5.41 o 4 -3 1 725.13 745.38 37.07 o 5 -3 1 38.26 29.73 3.07 o 6 -3 1 63.30 57.33 6.92 o -6 -2 1 78.81 61.98 4.34 o -5 -2 1 4.81 4.24 1.04 o -4 -2 1 161.50 164.44 4.74 o -3 -2 1 161.86 154.28 3.46 o -2 -2 1 293.32 310.78 6.17 o -1 -2 1 224.88 189.01 3.55 o 0 -2 1 73.13 123.44 2.97 o 1 -2 1 462.00 476.04 11.04 o 2 -2 1 351.01 301.09 7.77 o 3 -2 1 19.41 15.42 0.78 o 4 -2 1 844.15 831.32 20.10 o 5 -2 1 272.38 265.82 7.83 o 6 -2 1 19.21 13.27 2.60 o -6 -1 1 261.26 256.39 11.55 o -5 -1 1 327.58 336.17 7.77 o -4 -1 1 86.80 85.45 2.62 o -3 -1 1 1039.45 1039.08 18.85 o -2 -1 1 695.75 693.35 12.48 o -1 -1 1 195.79 198.50 4.87 o 0 -1 1 2496.57 2644.38 50.80 o 1 -1 1 26.83 33.78 0.92 o 2 -1 1 101.32 135.74 2.73 o 3 -1 1 906.04 903.00 19.70 o 4 -1 1 6.27 8.39 0.90 o 5 -1 1 254.73 254.20 5.82 o 6 -1 1 319.97 326.51 10.88 o -6 0 1 19.23 17.49 1.73 o -5 0 1 1419.30 1456.66 32.87 o -4 0 1 10.06 7.31 1.10 o -3 0 1 28.04 25.67 1.03 o -2 0 1 2819.75 2764.46 52.00 o -1 0 1 0.45 6.20 0.52 o 1 0 1 1906.24 1956.46 37.70 o 2 0 1 75.92 81.53 1.90 o 3 0 1 263.05 244.34 4.79 o 4 0 1 49.10 55.35 1.47 o 5 0 1 4.10 9.35 2.11 o 6 0 1 251.95 269.87 11.01 o -6 1 1 35.47 30.08 2.78 o -5 1 1 5.47 5.60 1.17 o -4 1 1 2245.36 2287.18 32.47 o -3 1 1 64.82 61.50 1.57 o -2 1 1 282.27 255.34 4.69 o -1 1 1 2526.05 2585.25 84.91 o 0 1 1 5.38 -0.72 0.72 o 1 1 1 2296.00 2201.74 45.08 o 2 1 1 724.40 751.09 13.47 o 3 1 1 0.83 1.40 0.93 o 4 1 1 587.07 594.73 12.68 o 5 1 1 13.21 12.34 1.28 o 6 1 1 0.43 -0.11 1.63 o -6 2 1 151.39 160.78 9.19 o -5 2 1 50.24 41.87 1.58 o -4 2 1 98.80 96.67 3.38 o -3 2 1 295.88 276.23 6.83 o -2 2 1 1511.21 1591.33 29.52 o -1 2 1 1482.10 1384.14 33.12 o 0 2 1 176.71 217.92 4.28 o 1 2 1 1295.82 1354.86 26.39 o 2 2 1 1098.04 1096.95 26.48 o 3 2 1 20.24 14.47 1.22 o 4 2 1 617.35 606.46 14.03 o 5 2 1 206.20 210.05 7.45 o -6 3 1 57.50 53.06 2.83 o -5 3 1 345.95 352.70 11.29 o -4 3 1 16.47 12.98 1.18 o -3 3 1 1.71 1.93 0.71 o -2 3 1 153.35 147.51 4.65 o -1 3 1 551.04 560.10 15.32 o 0 3 1 990.47 935.42 16.79 o 1 3 1 0.49 -0.53 0.74 o 2 3 1 163.65 164.56 6.08 o 3 3 1 554.82 560.10 13.31 o 4 3 1 1.67 4.14 1.56 o 5 3 1 228.64 226.00 9.25 o -6 4 1 0.23 3.24 2.81 o -5 4 1 493.56 487.69 31.68 o -4 4 1 20.54 19.37 1.54 o -3 4 1 58.20 59.69 2.21 o -2 4 1 248.33 224.48 5.52 o -1 4 1 271.78 284.61 7.16 o 0 4 1 514.35 523.74 9.95 o 1 4 1 756.99 731.10 14.89 o 2 4 1 56.55 55.56 2.48 o 3 4 1 224.66 206.06 7.44 o 4 4 1 96.13 96.91 5.10 o -5 5 1 12.05 10.55 2.21 o -4 5 1 667.02 650.52 19.33 o -3 5 1 0.25 -0.91 0.91 o -2 5 1 242.54 277.10 10.28 o -1 5 1 412.31 404.60 12.00 o 0 5 1 280.02 269.68 7.62 o 1 5 1 241.17 245.68 9.39 o 2 5 1 307.13 296.44 16.33 o 3 5 1 17.09 14.03 2.28 o -5 6 1 12.83 14.25 6.33 o -4 6 1 236.25 265.12 18.70 o -3 6 1 103.95 108.41 6.45 o -2 6 1 13.02 11.28 1.21 o -1 6 1 795.93 831.33 47.54 o 0 6 1 1.44 -0.31 1.44 o 1 6 1 0.32 0.68 1.54 o 2 6 1 206.87 207.97 14.52 o -3 7 1 74.42 68.15 10.63 o -2 7 1 16.05 9.25 2.75 o -1 7 1 98.63 97.00 12.82 o 0 7 1 280.18 299.48 23.22 o 1 7 1 11.28 12.33 2.87 o -1 -7 2 99.23 98.86 7.15 o 0 -7 2 2.68 2.46 1.41 o 1 -7 2 131.94 128.96 7.17 o 2 -7 2 291.59 288.29 18.40 o -3 -6 2 236.12 221.88 10.77 o -2 -6 2 71.46 79.65 5.00 o -1 -6 2 4.51 3.40 1.83 o 0 -6 2 179.65 180.05 8.46 o 1 -6 2 4.79 4.60 2.32 o 2 -6 2 45.42 57.26 3.66 o 3 -6 2 323.99 336.62 29.47 o 4 -6 2 0.27 -3.10 3.41 o -4 -5 2 0.66 0.00 1.85 o -3 -5 2 0.67 -0.12 2.34 o -2 -5 2 643.07 612.74 18.85 o -1 -5 2 8.49 7.50 1.19 o 0 -5 2 128.98 141.52 5.42 o 1 -5 2 165.82 158.95 4.41 o 2 -5 2 62.88 61.02 2.77 o 3 -5 2 153.59 165.92 7.68 o 4 -5 2 66.24 60.16 5.52 o 5 -5 2 8.95 17.84 2.82 o -5 -4 2 18.29 19.36 3.09 o -4 -4 2 958.49 1006.38 29.01 o -3 -4 2 1.78 -0.70 1.81 o -2 -4 2 33.32 36.68 2.23 o -1 -4 2 778.12 781.19 15.48 o 0 -4 2 15.83 14.22 1.20 o 1 -4 2 729.34 779.11 16.04 o 2 -4 2 123.68 113.34 4.00 o 3 -4 2 66.93 54.46 3.92 o 4 -4 2 259.32 269.98 13.42 o 5 -4 2 1.15 -2.37 2.37 o -5 -3 2 18.86 14.34 1.75 o -4 -3 2 400.24 389.29 11.25 o -3 -3 2 259.14 260.68 4.69 o -2 -3 2 217.75 234.52 5.48 o -1 -3 2 1018.26 1012.72 23.27 o 0 -3 2 175.36 230.29 4.64 o 1 -3 2 1020.25 1044.89 32.03 o 2 -3 2 2053.30 2061.92 33.83 o 3 -3 2 110.27 114.64 4.31 o 4 -3 2 235.22 214.52 8.84 o 5 -3 2 135.74 138.84 8.36 o -6 -2 2 19.22 21.65 2.66 o -5 -2 2 76.28 77.82 3.34 o -4 -2 2 0.44 0.73 2.94 o -3 -2 2 171.58 159.77 3.68 o -2 -2 2 299.77 298.18 8.11 o -1 -2 2 1390.92 1400.98 25.77 o 0 -2 2 1039.41 945.09 18.93 o 1 -2 2 78.62 86.74 2.47 o 2 -2 2 712.36 651.21 14.57 o 3 -2 2 1183.52 1211.44 43.69 o 4 -2 2 16.76 17.76 2.79 o 5 -2 2 218.37 209.11 10.21 o 6 -2 2 37.83 40.03 4.75 o -6 -1 2 4.05 4.16 1.26 o -5 -1 2 444.26 443.57 11.97 o -4 -1 2 12.48 11.25 1.02 o -3 -1 2 31.91 19.82 1.23 o -2 -1 2 508.12 490.16 7.76 o -1 -1 2 207.69 214.96 3.96 o 0 -1 2 2790.53 2839.03 53.15 o 1 -1 2 1610.85 1561.80 34.54 o 2 -1 2 161.69 177.20 5.93 o 3 -1 2 491.10 474.93 8.71 o 4 -1 2 265.26 285.48 6.62 o 5 -1 2 120.88 116.94 4.61 o 6 -1 2 266.22 279.43 11.79 o -6 0 2 27.11 16.64 1.99 o -5 0 2 43.31 44.79 2.03 o -4 0 2 1331.41 1390.03 26.89 o -3 0 2 16.66 18.07 0.85 o -2 0 2 1.86 5.29 0.86 o -1 0 2 1198.55 1298.69 34.42 o 0 0 2 868.87 919.05 25.26 o 1 0 2 607.78 524.82 12.51 o 2 0 2 1695.76 1719.85 33.32 o 3 0 2 14.24 18.65 1.26 o 4 0 2 99.09 103.40 3.03 o 5 0 2 86.21 88.36 3.17 o 6 0 2 121.49 113.70 7.32 o -6 1 2 377.41 385.43 13.93 o -5 1 2 34.66 29.66 1.50 o -4 1 2 1214.61 1198.33 19.77 o -3 1 2 694.77 737.58 12.05 o -2 1 2 35.51 40.83 1.61 o -1 1 2 3079.72 3077.87 85.08 o 0 1 2 189.65 232.57 5.75 o 1 1 2 33.63 40.55 2.56 o 2 1 2 1470.21 1466.87 34.22 o 3 1 2 6.80 3.87 0.86 o 4 1 2 247.91 241.18 6.62 o 5 1 2 94.79 97.78 4.96 o -6 2 2 98.17 106.55 10.98 o -5 2 2 88.52 92.03 2.90 o -4 2 2 124.18 123.87 2.51 o -3 2 2 796.56 779.06 14.36 o -2 2 2 286.13 303.45 5.91 o -1 2 2 1369.88 1427.76 30.95 o 0 2 2 1079.40 989.43 21.20 o 1 2 2 25.44 30.27 1.19 o 2 2 2 314.72 298.68 6.28 o 3 2 2 142.44 152.36 4.13 o 4 2 2 0.88 4.75 1.65 o 5 2 2 325.86 341.59 12.57 o -6 3 2 34.43 37.40 3.13 o -5 3 2 354.00 380.33 12.13 o -4 3 2 19.55 16.26 0.82 o -3 3 2 322.45 348.33 8.50 o -2 3 2 849.13 854.12 19.79 o -1 3 2 6.99 9.08 1.15 o 0 3 2 1899.63 1939.88 51.72 o 1 3 2 631.66 603.35 11.71 o 2 3 2 10.21 13.01 1.10 o 3 3 2 546.73 539.30 15.27 o 4 3 2 0.50 2.38 1.61 o -6 4 2 1.51 -0.44 1.60 o -5 4 2 67.19 68.51 3.77 o -4 4 2 437.56 476.43 26.30 o -3 4 2 13.92 14.38 0.85 o -2 4 2 80.06 76.89 3.23 o -1 4 2 470.27 463.37 10.29 o 0 4 2 2.71 1.37 1.04 o 1 4 2 346.45 340.69 7.59 o 2 4 2 391.31 369.07 21.37 o 3 4 2 75.17 81.60 3.96 o 4 4 2 113.06 117.61 6.27 o -5 5 2 227.31 230.97 31.72 o -4 5 2 339.56 334.67 10.31 o -3 5 2 393.71 381.55 12.36 o -2 5 2 167.71 181.86 9.00 o -1 5 2 437.53 436.15 17.26 o 0 5 2 36.88 29.37 3.39 o 1 5 2 5.18 3.62 1.25 o 2 5 2 400.89 391.92 17.24 o 3 5 2 6.69 1.03 3.39 o -5 6 2 49.72 48.72 6.47 o -4 6 2 16.21 15.83 3.44 o -3 6 2 221.43 209.19 10.63 o -2 6 2 43.13 37.83 3.29 o -1 6 2 55.50 51.50 6.96 o 0 6 2 109.12 108.30 6.35 o 1 6 2 14.69 14.86 1.86 o 2 6 2 103.05 105.19 10.00 o -3 7 2 42.87 47.86 6.32 o -2 7 2 107.36 93.54 10.96 o -1 7 2 4.60 5.17 2.16 o 0 7 2 326.93 306.84 19.66 o -1 -7 3 79.16 73.84 5.44 o 0 -7 3 206.79 214.16 15.80 o 1 -7 3 12.31 11.12 2.36 o 2 -7 3 172.17 181.94 14.17 o -3 -6 3 57.48 65.59 7.03 o -2 -6 3 272.89 288.66 16.19 o -1 -6 3 16.79 10.65 1.76 o 0 -6 3 261.95 294.20 20.23 o 1 -6 3 165.82 146.97 6.19 o 2 -6 3 7.92 5.99 1.46 o 3 -6 3 295.85 340.49 21.91 o -4 -5 3 165.18 172.86 10.30 o -3 -5 3 26.70 28.86 2.84 o -2 -5 3 23.61 23.23 2.04 o -1 -5 3 375.58 370.99 23.47 o 0 -5 3 1.66 2.15 0.87 o 1 -5 3 120.76 129.18 3.98 o 2 -5 3 197.93 199.39 6.98 o 3 -5 3 13.89 17.43 2.82 o 4 -5 3 79.72 124.08 10.44 o -5 -4 3 6.17 9.96 2.36 o -4 -4 3 432.57 449.30 14.51 o -3 -4 3 176.27 178.93 7.27 o -2 -4 3 130.89 117.46 4.52 o -1 -4 3 563.37 600.15 15.98 o 0 -4 3 15.56 11.28 1.04 o 1 -4 3 6.00 12.60 1.78 o 2 -4 3 605.74 601.52 14.85 o 3 -4 3 14.85 11.95 1.55 o 4 -4 3 109.77 94.85 13.92 o 5 -4 3 117.37 122.94 12.65 o -5 -3 3 38.11 38.59 2.89 o -4 -3 3 133.26 138.41 8.14 o -3 -3 3 905.93 921.08 17.09 o -2 -3 3 31.60 27.81 1.42 o -1 -3 3 194.74 189.40 4.12 o 0 -3 3 338.79 338.64 7.01 o 1 -3 3 56.37 63.48 1.92 o 2 -3 3 390.24 372.98 7.19 o 3 -3 3 187.89 202.93 7.27 o 4 -3 3 20.78 18.34 3.99 o 5 -3 3 232.57 244.84 17.17 o -6 -2 3 53.38 36.72 3.16 o -5 -2 3 322.94 322.05 11.41 o -4 -2 3 93.62 87.34 3.68 o -3 -2 3 649.52 620.25 10.96 o -2 -2 3 1849.92 1857.34 42.01 o -1 -2 3 8.99 13.04 0.72 o 0 -2 3 1833.43 1875.32 39.89 o 1 -2 3 263.46 235.56 5.49 o 2 -2 3 135.93 137.87 5.34 o 3 -2 3 1003.88 982.02 23.15 o 4 -2 3 7.63 7.01 1.15 o 5 -2 3 0.48 0.27 2.11 o -6 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