#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/81/2228108.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2228108_Fobs loop_ _publ_author_name 'Peng, Cong-Hu' 'Li, Yun-Peng' _publ_section_title ; (R)-2-Methylpiperazine-1,4-diium diaquatetrachloridoferrate(II) ; _journal_coeditor_code XU5019 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1224 _journal_volume 66 _journal_year 2010 _space_group_IT_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _cell_angle_alpha 90.000 _cell_angle_beta 101.640 _cell_angle_gamma 90.000 _cell_length_a 8.6013 _cell_length_b 6.4495 _cell_length_c 12.0239 _exptl_crystal_F_000 344.00 _reflns_d_resolution_high 0.8109 _[local]_cod_data_source_file xu5019Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' shelxl in P2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 136.67 _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' 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 -7 0 50.75 55.39 7.37 o 2 -7 0 231.22 231.54 13.75 o 3 -7 0 81.38 90.63 8.82 o 4 -7 0 103.99 114.98 9.71 o 0 -6 0 1276.81 1263.92 62.57 o 1 -6 0 1451.16 1494.21 50.24 o 2 -6 0 278.07 298.82 14.43 o 3 -6 0 41.02 60.42 6.16 o 4 -6 0 396.82 417.32 19.50 o 5 -6 0 203.45 213.56 12.91 o 6 -6 0 321.13 347.93 17.87 o 1 -5 0 246.65 250.38 11.43 o 2 -5 0 27.22 22.93 4.09 o 3 -5 0 228.37 225.77 10.39 o 4 -5 0 294.09 296.10 12.78 o 5 -5 0 213.13 215.86 10.60 o 6 -5 0 111.36 124.45 9.08 o 7 -5 0 57.44 66.83 8.94 o 8 -5 0 240.61 254.83 23.06 o 0 -4 0 3125.56 3142.76 110.31 o 1 -4 0 529.09 526.89 14.83 o 2 -4 0 764.61 735.03 11.52 o 3 -4 0 588.44 535.57 16.60 o 4 -4 0 76.71 74.67 3.25 o 5 -4 0 68.88 67.78 3.57 o 6 -4 0 482.19 473.52 11.92 o 7 -4 0 482.74 462.52 16.78 o 8 -4 0 51.67 49.99 7.25 o 1 -3 0 1175.75 1156.42 25.66 o 2 -3 0 519.89 510.21 7.78 o 3 -3 0 3302.78 3163.04 54.72 o 4 -3 0 2488.24 2443.88 49.79 o 5 -3 0 274.31 270.77 7.82 o 6 -3 0 140.38 143.84 5.75 o 7 -3 0 104.33 103.15 6.05 o 8 -3 0 220.54 216.18 11.35 o 9 -3 0 32.19 37.76 5.97 o 0 -2 0 6519.45 5927.24 141.87 o 1 -2 0 2975.16 2992.75 50.81 o 2 -2 0 757.14 796.81 11.93 o 3 -2 0 141.36 129.14 7.25 o 4 -2 0 754.74 716.72 17.81 o 5 -2 0 287.02 273.11 6.14 o 6 -2 0 362.58 355.22 8.28 o 7 -2 0 520.63 513.45 17.10 o 8 -2 0 153.31 159.45 8.65 o 9 -2 0 34.37 35.16 4.84 o 10 -2 0 5.81 5.76 3.55 o 1 -1 0 1446.70 1429.52 22.03 o 2 -1 0 829.09 845.01 12.36 o 3 -1 0 2351.20 2322.91 28.10 o 4 -1 0 2716.57 2720.00 37.92 o 5 -1 0 197.84 197.29 4.70 o 6 -1 0 917.14 930.53 19.94 o 7 -1 0 252.20 263.67 11.09 o 8 -1 0 41.36 38.00 4.57 o 9 -1 0 52.87 51.75 6.11 o 10 -1 0 572.42 589.97 26.55 o 2 0 0 2438.20 2467.35 26.51 o 3 0 0 831.46 843.60 16.57 o 4 0 0 1100.03 1123.40 29.18 o 5 0 0 196.55 185.40 9.05 o 6 0 0 2328.88 2322.78 36.17 o 7 0 0 1522.27 1542.74 51.22 o 8 0 0 151.22 153.81 8.87 o 9 0 0 0.29 7.85 7.52 o 10 0 0 2.71 0.56 4.24 o 1 1 0 1422.25 1433.25 36.91 o 2 1 0 782.31 811.60 7.94 o 3 1 0 2319.78 2333.91 30.10 o 4 1 0 2744.16 2785.31 39.69 o 5 1 0 234.43 190.14 36.04 o 6 1 0 959.27 916.04 26.52 o 7 1 0 248.27 257.31 17.10 o 8 1 0 30.18 35.72 4.61 o 9 1 0 38.40 45.07 6.16 o 10 1 0 576.21 601.63 28.04 o 0 2 0 6552.50 6212.33 202.31 o 1 2 0 2865.75 2939.37 28.82 o 2 2 0 779.56 796.94 9.98 o 3 2 0 135.20 128.59 2.65 o 4 2 0 786.52 762.03 13.81 o 5 2 0 316.88 306.95 13.01 o 6 2 0 358.26 341.92 10.05 o 7 2 0 509.35 508.23 12.36 o 8 2 0 129.99 129.45 9.17 o 9 2 0 27.59 35.90 5.42 o 10 2 0 6.26 6.94 4.10 o 1 3 0 1179.48 1165.66 12.38 o 2 3 0 544.63 503.08 9.32 o 3 3 0 3283.28 3206.91 47.07 o 4 3 0 2465.91 2542.44 103.39 o 5 3 0 235.67 228.76 6.89 o 6 3 0 155.85 150.92 5.56 o 7 3 0 107.76 111.46 6.40 o 8 3 0 247.91 256.78 13.14 o 9 3 0 20.06 31.06 5.72 o 0 4 0 3129.68 3213.74 55.32 o 1 4 0 470.70 451.61 6.10 o 2 4 0 828.09 800.91 14.97 o 3 4 0 593.21 541.45 13.98 o 4 4 0 83.75 86.92 3.57 o 5 4 0 51.41 50.38 2.89 o 6 4 0 468.48 434.39 17.41 o 7 4 0 499.83 478.91 40.57 o 8 4 0 56.91 53.69 7.30 o 1 5 0 263.84 252.31 6.75 o 2 5 0 36.86 39.73 3.08 o 3 5 0 218.19 206.87 6.62 o 4 5 0 278.52 276.75 8.74 o 5 5 0 186.59 187.08 6.89 o 6 5 0 122.33 118.87 5.43 o 7 5 0 58.68 57.53 5.78 o 8 5 0 259.86 266.81 17.29 o 0 6 0 1259.51 1258.03 55.40 o 1 6 0 1410.36 1359.03 42.99 o 2 6 0 301.15 289.85 12.35 o 3 6 0 43.16 44.17 3.58 o 4 6 0 411.28 418.15 13.13 o 5 6 0 204.90 216.52 9.30 o 6 6 0 306.45 323.74 12.69 o 1 7 0 61.12 70.37 5.96 o 2 7 0 223.71 214.02 11.62 o 3 7 0 70.20 87.55 7.68 o 4 7 0 108.70 103.71 12.58 o -5 -7 1 80.02 96.21 10.21 o -4 -7 1 42.15 54.68 7.19 o -3 -7 1 128.56 132.90 10.88 o -2 -7 1 250.49 268.78 20.81 o -1 -7 1 144.89 158.56 14.85 o 0 -7 1 164.37 165.95 11.62 o 1 -7 1 186.63 219.81 13.50 o 2 -7 1 375.59 403.90 20.85 o 3 -7 1 359.93 378.05 19.84 o 4 -7 1 2.04 3.19 3.59 o -6 -6 1 201.64 223.96 14.00 o -5 -6 1 328.52 347.53 17.24 o -4 -6 1 737.76 799.50 31.29 o -3 -6 1 1301.67 1387.52 50.25 o -2 -6 1 841.83 878.56 31.52 o -1 -6 1 228.70 232.35 12.38 o 0 -6 1 380.64 396.50 17.32 o 1 -6 1 967.68 1008.89 37.45 o 2 -6 1 520.70 544.21 21.56 o 3 -6 1 390.73 412.20 17.60 o 4 -6 1 373.59 398.47 17.63 o 5 -6 1 50.84 51.31 6.95 o 6 -6 1 4.69 4.92 3.74 o -8 -5 1 127.02 150.91 14.76 o -7 -5 1 81.02 74.86 10.34 o -6 -5 1 32.85 35.70 6.12 o -5 -5 1 79.57 86.73 6.99 o -4 -5 1 281.96 299.10 13.51 o -3 -5 1 808.65 858.38 29.66 o -2 -5 1 60.60 71.23 5.10 o -1 -5 1 87.13 91.53 5.94 o 0 -5 1 357.76 327.92 13.32 o 1 -5 1 457.11 455.00 16.35 o 2 -5 1 26.65 35.76 5.77 o 3 -5 1 1.06 0.00 2.09 o 4 -5 1 472.58 461.27 18.11 o 5 -5 1 267.64 278.68 12.89 o 6 -5 1 459.28 478.05 21.16 o 7 -5 1 503.87 521.86 22.79 o -9 -4 1 46.59 46.14 8.95 o -8 -4 1 26.10 32.95 9.90 o -7 -4 1 6.05 6.07 2.83 o -6 -4 1 283.46 284.18 10.56 o -5 -4 1 119.92 119.88 10.66 o -4 -4 1 593.94 584.84 14.27 o -3 -4 1 1283.92 1295.49 23.76 o -2 -4 1 119.52 128.66 6.06 o -1 -4 1 3765.06 3663.72 92.80 o 0 -4 1 556.93 549.87 16.05 o 1 -4 1 45.14 47.59 3.39 o 2 -4 1 1140.86 1148.57 29.36 o 3 -4 1 1610.30 1528.77 44.31 o 4 -4 1 740.77 735.74 21.18 o 5 -4 1 505.67 498.82 13.49 o 6 -4 1 690.99 682.81 16.37 o 7 -4 1 22.37 24.37 4.62 o 8 -4 1 34.85 45.00 6.94 o -9 -3 1 8.09 14.47 6.97 o -8 -3 1 374.80 376.31 15.93 o -7 -3 1 1980.23 2024.83 57.60 o -6 -3 1 767.09 755.85 15.49 o -5 -3 1 466.01 456.25 34.08 o -4 -3 1 864.39 866.91 20.01 o -3 -3 1 724.74 726.02 15.40 o -2 -3 1 944.99 942.65 21.72 o -1 -3 1 3844.68 3674.23 78.96 o 0 -3 1 3950.73 3613.61 75.11 o 1 -3 1 1671.82 1688.41 35.94 o 2 -3 1 40.53 37.86 3.23 o 3 -3 1 52.55 56.57 2.29 o 4 -3 1 344.80 336.22 16.13 o 5 -3 1 64.22 70.82 3.14 o 6 -3 1 32.52 36.77 2.33 o 7 -3 1 594.13 578.86 14.97 o 8 -3 1 82.39 78.45 6.03 o 9 -3 1 69.51 73.57 6.56 o -10 -2 1 184.11 189.36 14.75 o -9 -2 1 2.40 0.14 3.74 o -8 -2 1 95.20 97.21 6.68 o -7 -2 1 15.68 16.41 3.24 o -6 -2 1 89.00 88.66 3.13 o -5 -2 1 91.92 80.95 2.43 o -4 -2 1 233.09 210.51 17.38 o -3 -2 1 1246.46 1216.18 22.42 o -2 -2 1 1872.09 1860.11 49.41 o -1 -2 1 364.73 377.11 7.96 o 0 -2 1 2051.63 2135.79 32.43 o 1 -2 1 3585.43 3786.30 65.61 o 2 -2 1 151.41 156.19 5.14 o 3 -2 1 2844.10 2748.06 76.98 o 4 -2 1 1009.43 1004.92 16.38 o 5 -2 1 241.83 236.63 5.42 o 6 -2 1 154.25 158.71 5.06 o 7 -2 1 170.01 182.03 5.87 o 8 -2 1 137.85 133.72 8.88 o 9 -2 1 49.64 56.78 6.07 o -10 -1 1 87.06 96.94 10.67 o -9 -1 1 137.46 152.16 9.44 o -8 -1 1 52.05 63.14 5.48 o -7 -1 1 1647.87 1665.02 47.79 o -6 -1 1 95.50 85.75 6.29 o -5 -1 1 190.93 178.32 3.49 o -4 -1 1 67.38 65.77 2.81 o -3 -1 1 971.22 979.81 17.99 o -2 -1 1 149.01 177.48 4.11 o -1 -1 1 4200.52 4145.96 149.48 o 0 -1 1 695.94 813.63 17.37 o 1 -1 1 2558.70 2555.69 100.47 o 2 -1 1 641.86 666.74 8.03 o 3 -1 1 960.31 978.26 13.55 o 4 -1 1 586.18 602.86 11.36 o 5 -1 1 133.06 135.85 3.54 o 6 -1 1 321.67 316.69 7.19 o 7 -1 1 2998.62 3081.09 85.30 o 8 -1 1 3.27 3.86 2.58 o 9 -1 1 72.38 73.54 6.74 o 10 -1 1 6.23 13.01 4.62 o -10 0 1 455.69 448.41 22.52 o -9 0 1 33.96 33.75 4.85 o -8 0 1 214.99 210.36 14.63 o -7 0 1 44.74 51.81 4.70 o -6 0 1 191.92 185.41 7.35 o -5 0 1 556.58 538.46 28.22 o -4 0 1 7933.68 7866.89 197.79 o -3 0 1 18677.84 18481.83 478.99 o -2 0 1 2912.82 2916.06 51.95 o 1 0 1 594.32 599.88 9.39 o 2 0 1 1510.42 1536.79 27.98 o 3 0 1 13516.64 13250.80 270.51 o 4 0 1 2479.67 2545.65 37.31 o 5 0 1 16.30 18.71 1.94 o 6 0 1 202.33 201.57 5.28 o 7 0 1 1.39 3.07 1.39 o 8 0 1 7.29 17.39 5.37 o 9 0 1 18.69 26.50 4.44 o 10 0 1 226.43 206.19 13.82 o -10 1 1 90.47 91.24 9.17 o -9 1 1 155.82 164.31 10.08 o -8 1 1 65.95 80.79 6.31 o -7 1 1 1656.61 1661.46 50.59 o -6 1 1 66.23 55.51 4.59 o -5 1 1 169.17 154.45 4.41 o -4 1 1 63.61 64.30 2.69 o -3 1 1 1024.46 1050.81 10.65 o -2 1 1 126.89 152.12 2.13 o -1 1 1 4227.17 4295.50 55.68 o 0 1 1 697.26 837.53 8.72 o 1 1 1 2569.22 2551.78 21.56 o 2 1 1 710.27 745.61 13.64 o 3 1 1 964.66 993.47 18.64 o 4 1 1 565.99 599.57 16.09 o 5 1 1 121.49 116.34 3.47 o 6 1 1 297.30 282.96 8.82 o 7 1 1 2999.19 3027.16 60.18 o 8 1 1 9.65 6.60 3.26 o 9 1 1 82.01 82.18 12.10 o 10 1 1 6.03 19.14 4.92 o -10 2 1 179.63 204.94 16.89 o -9 2 1 3.41 4.75 4.76 o -8 2 1 110.31 111.85 7.62 o -7 2 1 16.49 28.75 6.72 o -6 2 1 100.38 100.29 7.23 o -5 2 1 76.73 71.62 4.46 o -4 2 1 240.37 229.57 5.46 o -3 2 1 1252.24 1204.23 15.00 o -2 2 1 1781.97 1833.57 20.88 o -1 2 1 384.28 394.88 6.83 o 0 2 1 2080.13 2151.96 26.35 o 1 2 1 3750.99 3872.58 94.93 o 2 2 1 176.71 174.75 4.94 o 3 2 1 2851.56 2707.50 35.81 o 4 2 1 923.14 895.67 17.17 o 5 2 1 202.12 197.06 6.64 o 6 2 1 143.47 142.85 7.34 o 7 2 1 179.14 179.13 6.33 o 8 2 1 146.48 157.76 10.00 o 9 2 1 48.55 61.27 6.76 o -9 3 1 13.05 4.92 5.17 o -8 3 1 348.47 352.94 17.66 o -7 3 1 1980.28 1963.94 53.04 o -6 3 1 751.00 693.13 51.32 o -5 3 1 491.17 497.86 9.25 o -4 3 1 898.32 887.70 16.03 o -3 3 1 766.80 758.26 11.82 o -2 3 1 879.97 889.02 11.46 o -1 3 1 3832.24 3795.54 60.79 o 0 3 1 3947.54 3628.76 52.77 o 1 3 1 1657.01 1652.19 29.85 o 2 3 1 52.23 49.75 2.05 o 3 3 1 55.13 61.68 2.16 o 4 3 1 361.21 345.81 7.11 o 5 3 1 86.66 88.64 4.88 o 6 3 1 16.97 14.92 2.72 o 7 3 1 594.16 586.72 16.23 o 8 3 1 63.55 65.53 7.40 o 9 3 1 79.75 82.10 8.57 o -9 4 1 44.00 49.04 6.94 o -8 4 1 32.91 34.87 7.73 o -7 4 1 6.32 11.43 4.57 o -6 4 1 300.66 297.55 7.69 o -5 4 1 97.24 100.34 3.85 o -4 4 1 578.21 555.90 11.56 o -3 4 1 1305.72 1296.54 24.29 o -2 4 1 108.77 110.82 2.65 o -1 4 1 3875.18 3883.81 48.59 o 0 4 1 546.49 537.13 10.22 o 1 4 1 37.09 34.80 2.35 o 2 4 1 1044.28 1028.17 20.53 o 3 4 1 1612.44 1612.97 32.01 o 4 4 1 746.80 738.82 17.15 o 5 4 1 560.18 549.83 15.11 o 6 4 1 704.20 709.62 20.19 o 7 4 1 19.39 22.98 3.30 o 8 4 1 32.64 33.73 6.33 o -8 5 1 108.12 121.72 11.43 o -7 5 1 81.03 79.24 9.22 o -6 5 1 18.55 22.64 2.65 o -5 5 1 97.06 96.15 4.53 o -4 5 1 293.61 289.10 8.58 o -3 5 1 839.74 828.60 18.50 o -2 5 1 56.19 52.26 2.78 o -1 5 1 85.75 82.63 3.01 o 0 5 1 361.34 335.67 8.17 o 1 5 1 423.12 425.00 10.51 o 2 5 1 23.64 23.81 2.38 o 3 5 1 1.03 0.34 1.37 o 4 5 1 488.94 476.76 15.99 o 5 5 1 289.25 277.06 9.46 o 6 5 1 442.93 415.11 16.80 o 7 5 1 492.29 471.49 19.51 o -6 6 1 215.99 221.11 9.01 o -5 6 1 322.67 314.48 11.22 o -4 6 1 728.31 723.25 19.85 o -3 6 1 1287.35 1253.07 40.80 o -2 6 1 776.06 767.09 26.23 o -1 6 1 247.29 232.98 10.93 o 0 6 1 388.61 404.36 15.28 o 1 6 1 1019.58 1063.41 34.27 o 2 6 1 511.12 506.41 14.26 o 3 6 1 388.03 381.29 12.09 o 4 6 1 335.34 355.08 12.37 o 5 6 1 45.16 47.47 4.10 o 6 6 1 6.24 10.20 3.43 o -5 7 1 86.52 96.60 7.78 o -4 7 1 46.12 39.45 6.18 o -3 7 1 138.64 143.85 12.25 o -2 7 1 244.12 221.61 12.68 o -1 7 1 118.66 119.95 8.92 o 0 7 1 168.46 176.94 9.74 o 1 7 1 187.11 198.57 11.32 o 2 7 1 405.17 419.17 18.54 o 3 7 1 365.59 369.19 17.46 o 4 7 1 0.84 1.61 2.88 o -5 -7 2 371.26 389.92 21.73 o -4 -7 2 145.93 144.92 11.48 o -3 -7 2 151.38 178.08 12.67 o -2 -7 2 463.24 466.97 22.96 o -1 -7 2 439.57 455.88 22.61 o 0 -7 2 86.32 88.56 8.46 o 1 -7 2 56.65 63.98 7.18 o 2 -7 2 229.12 247.12 14.01 o 3 -7 2 55.45 67.20 7.82 o 4 -7 2 100.12 102.02 8.94 o -6 -6 2 627.21 664.66 29.99 o -5 -6 2 113.35 125.26 11.63 o -4 -6 2 21.17 24.54 4.97 o -3 -6 2 635.69 666.77 27.19 o -2 -6 2 370.74 377.25 17.59 o -1 -6 2 627.80 625.32 24.92 o 0 -6 2 285.94 286.16 13.68 o 1 -6 2 443.09 469.65 23.63 o 2 -6 2 7.44 14.50 3.43 o 3 -6 2 39.80 45.99 5.60 o 4 -6 2 743.45 772.19 30.58 o 5 -6 2 27.30 28.43 4.98 o 6 -6 2 4.04 1.52 2.79 o -8 -5 2 198.87 214.02 20.14 o -7 -5 2 59.96 59.89 9.39 o -6 -5 2 170.70 168.14 8.41 o -5 -5 2 28.19 29.93 2.64 o -4 -5 2 146.41 135.47 7.27 o -3 -5 2 176.46 167.98 9.56 o -2 -5 2 55.87 63.53 10.32 o -1 -5 2 4.66 10.26 2.84 o 0 -5 2 501.97 494.06 18.11 o 1 -5 2 571.80 572.18 20.88 o 2 -5 2 653.42 678.81 21.74 o 3 -5 2 1107.48 1138.38 35.60 o 4 -5 2 876.70 906.62 30.42 o 5 -5 2 269.70 278.48 12.84 o 6 -5 2 240.64 224.65 9.30 o 7 -5 2 128.47 126.60 10.03 o -9 -4 2 11.86 11.54 3.88 o -8 -4 2 122.00 123.88 8.32 o -7 -4 2 301.45 296.08 14.17 o -6 -4 2 182.75 159.04 10.79 o -5 -4 2 704.98 689.87 20.34 o -4 -4 2 746.68 726.08 18.85 o -3 -4 2 428.79 418.73 14.06 o -2 -4 2 420.03 406.17 14.70 o -1 -4 2 1376.45 1339.73 35.13 o 0 -4 2 1924.89 1967.78 49.17 o 1 -4 2 338.87 331.62 11.65 o 2 -4 2 2542.84 2610.20 103.44 o 3 -4 2 1524.22 1604.71 75.54 o 4 -4 2 72.52 83.92 5.68 o 5 -4 2 435.01 424.56 9.19 o 6 -4 2 629.73 640.29 15.58 o 7 -4 2 255.49 264.58 11.40 o 8 -4 2 50.30 49.20 8.54 o -9 -3 2 93.11 102.39 7.63 o -8 -3 2 334.30 346.26 15.38 o -7 -3 2 20.06 28.99 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