#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2213917.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_2213917_Fobs loop_ _publ_author_name 'Morawitz, Thorsten' 'Lerner, Hans-Wolfram' 'Bolte, Michael' _publ_section_title ; Bis(dimethylammonium) tetrachloridoferrate(II) ; _journal_coeditor_code NG2267 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1683 _journal_volume 63 _journal_year 2007 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 95.828 _cell_angle_gamma 90.000 _cell_length_a 7.8999 _cell_length_b 11.2878 _cell_length_c 14.5064 _exptl_crystal_F_000 592.00 _reflns_d_resolution_high 0.8138 _[local]_cod_data_source_file ng2267Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' wa678 in P 21/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 262.36 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -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 2 0 0 17584.71 15629.53 792.42 o 4 0 0 6991.18 6255.63 1159.80 o 6 0 0 316.83 325.00 50.11 o 8 0 0 1652.74 1540.27 106.03 o 2 1 0 1837.72 1847.02 39.32 o 3 1 0 2610.52 2591.71 37.16 o 4 1 0 21642.96 18130.38 1689.51 o 5 1 0 2073.51 2039.02 126.86 o 6 1 0 3.34 6.47 17.19 o 7 1 0 927.81 892.99 31.93 o 8 1 0 2091.28 2000.70 95.27 o 9 1 0 141.16 178.69 18.14 o 0 2 0 19013.33 17380.07 739.15 o 1 2 0 5409.63 4934.75 191.25 o 2 2 0 895.55 954.06 46.27 o 3 2 0 2707.88 2524.08 185.10 o 4 2 0 3623.71 3692.57 53.63 o 5 2 0 262.22 282.18 19.53 o 6 2 0 619.10 621.19 34.65 o 7 2 0 34.61 63.88 18.00 o 8 2 0 955.04 940.39 66.24 o 9 2 0 41.83 12.61 17.86 o 1 3 0 0.25 8.57 22.83 o 2 3 0 840.14 766.35 65.82 o 3 3 0 200.04 202.43 20.69 o 4 3 0 15401.63 15051.65 229.05 o 5 3 0 28.59 44.25 18.02 o 6 3 0 30.72 63.36 17.39 o 7 3 0 131.60 137.23 18.48 o 8 3 0 1232.59 1332.34 30.99 o 9 3 0 4.23 -13.60 18.06 o 0 4 0 68831.99 62584.07 1323.20 o 1 4 0 4631.36 4453.58 78.10 o 2 4 0 2370.42 2474.57 42.39 o 3 4 0 3494.56 3614.29 37.73 o 4 4 0 1337.05 1248.50 118.41 o 5 4 0 320.19 330.37 24.77 o 6 4 0 489.81 482.01 20.59 o 7 4 0 12.55 36.30 17.75 o 8 4 0 733.04 729.80 23.88 o 9 4 0 134.37 128.06 19.15 o 1 5 0 1051.95 1012.75 30.21 o 2 5 0 294.50 295.03 20.88 o 3 5 0 3076.85 3112.25 181.43 o 4 5 0 2683.88 2858.71 47.44 o 5 5 0 3945.13 4054.97 90.99 o 6 5 0 456.35 455.47 19.68 o 7 5 0 3361.57 3173.91 131.00 o 8 5 0 159.26 193.89 20.17 o 0 6 0 41.86 22.65 28.08 o 1 6 0 3986.50 4235.46 82.86 o 2 6 0 2755.81 2700.49 152.27 o 3 6 0 2923.38 2713.92 151.48 o 4 6 0 37.09 78.01 20.49 o 5 6 0 510.11 550.44 19.58 o 6 6 0 558.49 557.55 20.67 o 7 6 0 83.95 83.72 18.37 o 8 6 0 54.72 65.68 18.69 o 1 7 0 22.16 55.63 18.56 o 2 7 0 0.36 3.66 17.08 o 3 7 0 59.74 60.25 17.24 o 4 7 0 483.14 449.00 28.59 o 5 7 0 25.65 25.15 17.91 o 6 7 0 74.25 106.99 17.25 o 7 7 0 168.70 167.95 17.45 o 8 7 0 27.70 20.92 17.12 o 0 8 0 305.77 311.44 28.09 o 1 8 0 864.07 902.55 24.89 o 2 8 0 71.77 85.58 18.13 o 3 8 0 867.48 866.17 25.76 o 4 8 0 240.60 244.62 19.39 o 5 8 0 220.03 252.59 18.50 o 6 8 0 365.36 360.51 19.40 o 7 8 0 3.59 21.38 17.79 o 1 9 0 21.02 16.11 17.42 o 2 9 0 7.92 42.45 19.06 o 3 9 0 667.85 670.99 21.78 o 4 9 0 354.98 352.48 19.33 o 5 9 0 892.26 886.56 31.09 o 6 9 0 535.90 478.39 21.42 o 7 9 0 1117.53 1061.05 25.00 o 0 10 0 4302.16 4457.63 96.40 o 1 10 0 115.65 101.33 17.09 o 2 10 0 1633.02 1667.06 35.70 o 3 10 0 16.38 20.98 17.81 o 4 10 0 1003.07 951.24 56.83 o 5 10 0 99.96 71.04 19.75 o 6 10 0 155.32 155.85 19.59 o 1 11 0 337.44 354.82 19.83 o 2 11 0 39.59 57.00 19.05 o 3 11 0 413.79 431.12 20.19 o 4 11 0 513.60 559.95 24.94 o 5 11 0 602.66 550.10 30.28 o 0 12 0 288.59 255.69 27.41 o 1 12 0 183.14 199.16 18.25 o 2 12 0 59.39 57.26 17.88 o 3 12 0 106.15 111.73 18.76 o 4 12 0 182.20 178.21 20.41 o 1 13 0 180.14 194.41 18.67 o 2 13 0 10.54 16.92 19.28 o 3 13 0 2.59 14.93 19.51 o -9 0 1 1129.51 1114.80 43.24 o -7 0 1 1867.26 1905.17 37.12 o -5 0 1 5741.07 5903.39 83.34 o -3 0 1 4231.36 4179.01 130.90 o 3 0 1 36784.85 30280.79 4120.72 o 5 0 1 19208.26 15861.29 2676.12 o 7 0 1 3625.54 3388.98 498.11 o 9 0 1 338.20 313.26 27.46 o -9 1 1 47.19 49.51 18.77 o -8 1 1 39.26 50.54 17.46 o -7 1 1 327.49 365.67 23.58 o -6 1 1 184.33 182.16 25.17 o -5 1 1 131.58 147.40 17.93 o -4 1 1 21.12 24.14 18.52 o -3 1 1 101.19 74.87 21.72 o -2 1 1 3710.57 3456.34 221.07 o -1 1 1 7529.57 7037.06 161.48 o 1 1 1 6126.73 5581.12 415.23 o 2 1 1 2892.79 2719.54 57.43 o 3 1 1 1941.45 1817.56 99.67 o 4 1 1 406.39 395.72 26.88 o 5 1 1 244.44 241.89 19.43 o 6 1 1 126.06 123.75 17.67 o 7 1 1 1438.64 1402.59 78.21 o 8 1 1 75.31 97.93 19.25 o 9 1 1 1007.40 997.09 22.57 o -9 2 1 60.74 33.80 18.34 o -8 2 1 134.68 156.59 17.50 o -7 2 1 287.28 301.42 20.91 o -6 2 1 1544.49 1479.96 92.37 o -5 2 1 414.88 426.43 21.28 o -4 2 1 99.14 99.03 19.88 o -3 2 1 1892.01 1949.05 47.20 o -2 2 1 250.85 246.86 28.49 o -1 2 1 490.35 385.29 28.96 o 0 2 1 352.40 300.84 28.79 o 1 2 1 3397.40 2955.45 132.65 o 2 2 1 6925.93 6210.91 510.46 o 3 2 1 1095.45 1118.27 43.74 o 4 2 1 162.63 155.72 19.11 o 5 2 1 647.81 673.06 45.52 o 6 2 1 1537.74 1552.63 41.23 o 7 2 1 407.18 391.19 24.48 o 8 2 1 96.25 86.31 18.83 o 9 2 1 1.83 -14.59 18.17 o -9 3 1 2.91 43.12 18.10 o -8 3 1 28.45 33.79 18.02 o -7 3 1 192.06 221.24 17.09 o -6 3 1 579.33 589.21 37.89 o -5 3 1 0.78 -13.99 18.15 o -4 3 1 94.16 99.94 18.27 o -3 3 1 258.56 251.39 21.38 o -2 3 1 3238.80 3152.73 42.76 o -1 3 1 11119.25 10989.76 272.74 o 0 3 1 5484.48 5115.43 202.89 o 1 3 1 5403.93 5558.74 127.62 o 2 3 1 101.16 105.33 21.00 o 3 3 1 2081.41 1926.33 85.68 o 4 3 1 96.42 117.07 18.33 o 5 3 1 39.79 84.08 17.82 o 6 3 1 380.16 401.70 19.27 o 7 3 1 694.74 713.85 36.89 o 8 3 1 146.50 186.86 19.33 o 9 3 1 690.39 637.13 25.73 o -9 4 1 147.53 152.90 20.35 o -8 4 1 129.07 126.96 18.92 o -7 4 1 294.83 281.96 18.52 o -6 4 1 3310.83 3212.53 152.08 o -5 4 1 1802.43 1782.59 115.32 o -4 4 1 147.74 144.66 17.95 o -3 4 1 1332.94 1205.77 55.21 o -2 4 1 306.07 311.96 20.78 o -1 4 1 2435.37 2395.38 38.27 o 0 4 1 2.55 5.76 23.09 o 1 4 1 207.26 185.56 24.13 o 2 4 1 8287.89 7977.00 281.33 o 3 4 1 8765.34 9074.52 139.84 o 4 4 1 5.89 12.10 17.39 o 5 4 1 5341.06 5195.43 350.25 o 6 4 1 3286.22 3403.53 105.59 o 7 4 1 1134.57 1113.26 59.29 o 8 4 1 135.94 125.97 19.42 o 9 4 1 10.35 23.37 19.02 o -9 5 1 2.43 13.31 21.27 o -8 5 1 124.88 93.68 19.13 o -7 5 1 19.18 14.64 17.47 o -6 5 1 2049.43 2204.00 61.11 o -5 5 1 52.29 32.21 17.77 o -4 5 1 461.88 469.74 21.53 o -3 5 1 295.82 287.58 22.79 o -2 5 1 20975.70 19902.74 1029.47 o -1 5 1 90.28 86.12 20.70 o 0 5 1 1280.49 1282.38 31.58 o 1 5 1 333.33 304.27 22.33 o 2 5 1 5137.05 4875.67 197.76 o 3 5 1 714.80 710.11 25.87 o 4 5 1 346.32 335.95 28.48 o 5 5 1 328.77 321.15 19.93 o 6 5 1 745.97 810.77 40.13 o 7 5 1 263.75 240.23 18.14 o 8 5 1 2.99 8.15 17.53 o -8 6 1 168.01 180.13 19.47 o -7 6 1 1430.59 1371.53 46.64 o -6 6 1 3693.05 3620.46 173.04 o -5 6 1 194.58 179.17 18.39 o -4 6 1 38.04 16.45 18.19 o -3 6 1 9.77 7.14 17.43 o -2 6 1 734.49 721.19 55.65 o -1 6 1 642.40 640.00 21.84 o 0 6 1 116.50 126.12 19.64 o 1 6 1 97.25 99.86 20.03 o 2 6 1 11154.03 10963.21 236.05 o 3 6 1 413.62 439.18 21.29 o 4 6 1 30.49 49.03 17.66 o 5 6 1 714.58 693.03 27.05 o 6 6 1 2869.05 3009.35 39.42 o 7 6 1 62.58 57.97 17.86 o 8 6 1 58.05 64.21 18.33 o -8 7 1 63.06 55.23 18.58 o -7 7 1 7.58 4.70 16.75 o -6 7 1 1261.00 1312.82 86.40 o -5 7 1 927.61 847.25 86.93 o -4 7 1 356.10 326.91 29.55 o -3 7 1 386.93 422.90 21.00 o -2 7 1 3330.70 3581.80 98.91 o -1 7 1 172.54 215.17 18.42 o 0 7 1 3774.03 3440.14 180.98 o 1 7 1 9.21 25.47 17.52 o 2 7 1 19.34 6.24 17.68 o 3 7 1 372.12 339.13 22.73 o 4 7 1 61.77 42.21 17.51 o 5 7 1 7.60 -2.40 17.56 o 6 7 1 425.92 398.29 23.21 o 7 7 1 1.21 6.51 16.25 o 8 7 1 423.41 434.72 20.06 o -7 8 1 175.23 173.95 22.17 o -6 8 1 1953.07 1907.67 64.17 o -5 8 1 1.00 23.48 17.47 o -4 8 1 1.19 -17.67 17.67 o -3 8 1 7.01 13.46 17.42 o -2 8 1 458.65 434.08 38.46 o -1 8 1 1565.29 1664.63 26.92 o 0 8 1 52.65 53.66 17.61 o 1 8 1 194.52 192.13 22.90 o 2 8 1 3657.22 3545.81 219.60 o 3 8 1 9.20 -8.79 17.69 o 4 8 1 592.80 668.81 38.45 o 5 8 1 1.11 12.66 18.85 o 6 8 1 1625.31 1559.32 57.08 o 7 8 1 4.16 9.36 19.07 o -7 9 1 54.60 76.13 19.37 o -6 9 1 1814.92 1817.89 35.39 o -5 9 1 383.16 406.13 21.77 o -4 9 1 113.50 95.11 17.94 o -3 9 1 733.85 729.05 31.40 o -2 9 1 7920.70 8067.68 224.28 o -1 9 1 716.40 747.45 34.94 o 0 9 1 25.26 31.98 18.06 o 1 9 1 358.12 355.62 20.11 o 2 9 1 1135.00 1180.58 35.79 o 3 9 1 113.90 122.23 17.85 o 4 9 1 79.36 79.53 17.86 o 5 9 1 177.46 195.57 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32.05 45.06 18.84 o -8 2 2 1066.31 1029.61 35.43 o -7 2 2 415.60 408.87 20.18 o -6 2 2 1469.59 1410.45 46.78 o -5 2 2 898.27 897.33 23.08 o -4 2 2 991.03 982.32 43.18 o -3 2 2 4902.63 5030.88 110.03 o -2 2 2 6408.28 5674.19 672.82 o -1 2 2 4727.86 4358.95 206.60 o 0 2 2 9040.95 6844.84 705.02 o 1 2 2 1367.64 1207.01 79.55 o 2 2 2 8846.53 8530.71 369.18 o 3 2 2 217.70 252.75 23.35 o 4 2 2 1169.75 1216.96 28.16 o 5 2 2 200.54 201.82 18.98 o 6 2 2 1107.64 1113.49 24.92 o 7 2 2 175.73 185.74 21.76 o 8 2 2 2002.20 2018.26 67.75 o 9 2 2 108.23 118.87 18.95 o -9 3 2 63.84 63.16 19.57 o -8 3 2 384.78 393.90 20.40 o -7 3 2 315.52 271.35 30.40 o -6 3 2 1.13 -17.86 17.86 o -5 3 2 1125.55 1174.22 24.68 o -4 3 2 90.68 83.95 17.81 o -3 3 2 41.06 41.64 19.52 o -2 3 2 10888.66 10995.80 395.35 o -1 3 2 26.06 24.73 24.09 o 0 3 2 1861.65 1878.53 57.06 o 1 3 2 1824.40 1600.05 88.12 o 2 3 2 1953.49 1945.28 52.32 o 3 3 2 30.77 44.16 19.57 o 4 3 2 8184.93 8050.40 203.41 o 5 3 2 2.45 -6.48 17.08 o 6 3 2 943.89 902.90 22.66 o 7 3 2 13.76 3.56 17.17 o 8 3 2 183.70 235.30 18.07 o 9 3 2 7.19 -17.47 17.47 o -9 4 2 129.29 148.68 20.00 o -8 4 2 755.94 789.58 23.75 o -7 4 2 691.47 655.81 31.65 o -6 4 2 651.86 642.39 26.56 o -5 4 2 741.84 750.42 22.61 o -4 4 2 2975.92 2520.03 211.11 o -3 4 2 5451.84 5495.92 145.94 o -2 4 2 51.68 43.25 17.95 o -1 4 2 3965.59 3928.13 135.23 o 0 4 2 2768.00 2734.38 78.82 o 1 4 2 503.31 461.12 25.16 o 2 4 2 6243.13 6359.29 124.10 o 3 4 2 110.20 92.18 16.85 o 4 4 2 53.34 40.01 18.08 o 5 4 2 256.40 257.12 19.32 o 6 4 2 373.52 387.88 18.60 o 7 4 2 148.54 186.04 18.13 o 8 4 2 3035.03 2956.86 58.03 o 9 4 2 208.06 194.20 20.31 o -9 5 2 794.04 760.84 58.01 o -8 5 2 18.32 41.06 18.55 o -7 5 2 2418.81 2430.71 97.79 o -6 5 2 64.67 89.71 17.01 o -5 5 2 2515.00 2606.27 49.72 o -4 5 2 196.04 181.50 18.55 o -3 5 2 75.12 81.88 17.33 o -2 5 2 2916.94 2773.20 115.10 o -1 5 2 268.46 204.94 20.56 o 0 5 2 136.57 150.56 20.70 o 1 5 2 5348.11 5026.22 143.64 o 2 5 2 3262.04 3188.00 99.52 o 3 5 2 4603.60 4195.15 361.61 o 4 5 2 1453.63 1476.63 56.70 o 5 5 2 2327.79 2349.67 48.95 o 6 5 2 291.90 330.52 30.13 o 7 5 2 608.41 663.65 27.46 o 8 5 2 18.24 54.25 17.73 o -8 6 2 130.82 144.19 18.93 o -7 6 2 828.13 816.14 32.04 o -6 6 2 1476.36 1471.36 24.91 o -5 6 2 1239.98 1266.63 25.26 o -4 6 2 1461.43 1557.43 28.47 o -3 6 2 7586.15 8220.24 122.47 o -2 6 2 5155.41 5160.82 138.09 o -1 6 2 4646.81 4784.62 178.97 o 0 6 2 152.51 136.05 18.85 o 1 6 2 1422.68 1472.82 28.63 o 2 6 2 510.34 461.81 35.99 o 3 6 2 166.34 180.95 17.99 o 4 6 2 30.36 52.26 17.05 o 5 6 2 541.60 586.48 21.70 o 6 6 2 636.10 662.15 35.01 o 7 6 2 295.09 332.26 18.40 o 8 6 2 11.50 27.35 17.75 o -8 7 2 271.18 273.38 20.87 o -7 7 2 417.99 428.55 21.04 o -6 7 2 611.27 610.72 31.13 o -5 7 2 724.56 756.76 19.94 o -4 7 2 654.82 640.49 22.25 o -3 7 2 17.02 29.12 18.02 o -2 7 2 1299.63 1371.93 77.80 o -1 7 2 7.94 5.82 16.90 o 0 7 2 328.73 305.76 19.78 o 1 7 2 1036.84 994.21 53.26 o 2 7 2 951.25 968.68 49.32 o 3 7 2 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