#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:48:13 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181293 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/71/2237161.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_2237161_Fobs loop_ _publ_author_name 'W\"ohlert, Susanne' 'Jess, Inke' 'N\"ather, Christian' _publ_section_title ; Tris[4-(dimethylamino)pyridinium] hexakis(thiocyanato-\kN)ferrate(III) monohydrate ; _journal_coeditor_code HP2051 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m33 _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 81.260 _cell_angle_beta 71.550 _cell_angle_gamma 62.950 _cell_length_a 11.5780 _cell_length_b 11.7620 _cell_length_c 16.5450 _exptl_crystal_F_000 822.00 _reflns_d_resolution_high 0.8105 _cod_data_source_file hp2051Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Fe(NCS)6*(DMAP-H)3*(H2O) at 220 K in P-1 (CD41)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 146.66 _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 2 0 0 131.16 99.32 43.72 o 4 0 0 1568.18 1519.92 38.39 o 5 0 0 4966.44 4790.78 137.51 o 6 0 0 4711.67 4982.89 85.40 o 7 0 0 194.65 189.89 25.24 o 8 0 0 1014.52 1020.32 41.98 o 9 0 0 38.96 52.67 19.96 o 10 0 0 166.25 159.56 25.72 o 11 0 0 325.90 378.29 28.26 o 12 0 0 16.22 11.43 25.14 o -11 1 0 436.94 507.28 28.36 o -10 1 0 234.22 260.18 45.66 o -9 1 0 431.05 417.16 25.54 o -8 1 0 1.04 16.69 50.12 o -7 1 0 469.61 493.14 27.60 o -6 1 0 45.49 47.71 25.10 o -5 1 0 86.22 84.64 26.56 o -4 1 0 102.24 108.35 51.76 o -3 1 0 37.97 15.62 35.80 o -2 1 0 214.73 228.08 77.31 o -1 1 0 18.87 -0.82 34.60 o 2 1 0 162.42 147.58 50.98 o 3 1 0 7848.07 7264.93 211.30 o 4 1 0 953.01 875.63 37.78 o 5 1 0 145.18 67.47 35.76 o 6 1 0 4709.74 4759.67 52.73 o 7 1 0 413.74 407.19 28.48 o 8 1 0 0.95 -29.74 29.74 o 9 1 0 2786.50 2797.30 43.81 o 10 1 0 34.83 35.06 30.37 o 11 1 0 144.79 184.05 22.04 o 12 1 0 12.28 -10.29 23.30 o -11 2 0 82.32 121.14 27.08 o -10 2 0 104.74 125.21 61.37 o -9 2 0 385.94 424.01 43.79 o -8 2 0 0.91 -1.77 25.66 o -7 2 0 612.18 631.82 25.24 o -6 2 0 0.76 10.46 24.78 o -5 2 0 447.97 421.73 33.77 o -4 2 0 1497.84 1508.66 34.58 o -3 2 0 94.33 36.60 33.48 o -2 2 0 398.34 282.46 38.94 o -1 2 0 2359.24 2373.09 68.44 o 0 2 0 9110.59 8615.14 200.56 o 1 2 0 1482.39 1247.23 68.83 o 3 2 0 4220.04 3731.50 135.01 o 4 2 0 2479.38 2129.01 50.17 o 5 2 0 5665.90 5681.89 55.76 o 6 2 0 986.86 1150.85 63.00 o 7 2 0 1660.28 1619.59 28.88 o 8 2 0 420.63 395.74 27.15 o 9 2 0 14.63 -1.99 24.45 o 10 2 0 70.61 36.40 21.24 o 11 2 0 28.64 18.64 28.71 o 12 2 0 4.86 -4.43 23.61 o -10 3 0 238.80 254.94 28.31 o -9 3 0 3.01 29.79 22.13 o -8 3 0 25.88 47.26 63.95 o -7 3 0 153.07 152.16 21.89 o -6 3 0 1479.81 1499.54 69.23 o -5 3 0 1179.98 1158.26 30.62 o -4 3 0 834.66 830.32 34.96 o -3 3 0 393.63 421.12 57.19 o -2 3 0 192.81 168.91 27.76 o -1 3 0 7.73 -37.51 37.51 o 0 3 0 14.58 -5.47 36.02 o 1 3 0 15.71 25.63 50.21 o 2 3 0 396.20 330.68 74.09 o 4 3 0 3.81 10.41 42.01 o 5 3 0 414.06 497.03 41.83 o 6 3 0 1313.32 1386.77 49.03 o 7 3 0 4207.92 4049.37 96.86 o 8 3 0 218.17 202.67 30.95 o 9 3 0 139.78 136.72 29.59 o 10 3 0 2.71 -9.69 24.78 o 11 3 0 8.57 -14.83 24.77 o 12 3 0 82.58 320.69 125.53 o 13 3 0 2.61 -23.15 30.97 o -10 4 0 182.40 194.49 58.94 o -9 4 0 30.39 3.75 27.01 o -8 4 0 18.56 44.50 29.23 o -7 4 0 2565.00 2620.18 36.87 o -6 4 0 90.25 58.39 28.83 o -5 4 0 0.54 18.46 45.12 o -4 4 0 56.36 88.56 28.01 o -3 4 0 1681.44 1693.06 37.34 o -2 4 0 9369.99 9290.56 140.56 o -1 4 0 3308.09 3262.78 41.03 o 0 4 0 24.54 30.29 34.54 o 1 4 0 8416.77 8111.13 161.39 o 2 4 0 409.48 453.28 45.34 o 6 4 0 330.29 343.70 36.80 o 7 4 0 68.44 51.77 31.40 o 8 4 0 423.70 409.40 32.50 o 9 4 0 297.63 342.35 30.29 o 10 4 0 1096.34 1080.95 29.76 o 11 4 0 141.67 193.74 46.04 o 12 4 0 102.18 113.11 26.96 o 13 4 0 101.09 98.43 21.01 o -9 5 0 125.00 106.52 20.89 o -8 5 0 141.07 98.89 64.41 o -7 5 0 901.08 990.30 69.01 o -6 5 0 140.07 169.54 39.70 o -5 5 0 4.80 7.89 27.32 o -4 5 0 14.86 41.11 30.89 o -3 5 0 1.74 -22.66 22.66 o -2 5 0 113.86 157.66 59.54 o -1 5 0 30.93 -6.32 28.09 o 0 5 0 63.87 91.35 36.40 o 1 5 0 7.14 17.26 37.87 o 2 5 0 19.98 3.44 33.09 o 3 5 0 43.40 46.04 48.34 o 4 5 0 81.03 88.54 58.82 o 5 5 0 1161.50 1216.13 71.32 o 6 5 0 596.49 530.36 77.22 o 7 5 0 1320.78 1358.40 70.17 o 8 5 0 49.22 64.53 30.69 o 9 5 0 1.80 -6.98 34.74 o 10 5 0 176.54 151.28 25.81 o 11 5 0 302.70 314.60 30.15 o 12 5 0 813.13 787.67 30.06 o 13 5 0 22.97 12.51 26.03 o -8 6 0 16.17 51.09 36.30 o -7 6 0 196.93 189.42 22.49 o -6 6 0 707.64 755.35 27.50 o -5 6 0 477.41 465.55 19.74 o -4 6 0 1807.60 1855.29 29.44 o -3 6 0 240.76 314.25 44.48 o -2 6 0 146.87 132.08 44.62 o -1 6 0 577.31 528.58 24.85 o 0 6 0 8363.74 8226.42 140.72 o 1 6 0 2305.34 2237.13 48.07 o 2 6 0 1164.83 940.59 37.92 o 3 6 0 113.19 83.78 38.10 o 4 6 0 2.82 -4.98 65.22 o 5 6 0 4154.99 4696.82 80.53 o 6 6 0 544.71 561.64 49.68 o 8 6 0 64.76 43.75 59.96 o 9 6 0 71.38 85.44 34.44 o 10 6 0 26.69 20.40 27.12 o 11 6 0 25.56 33.28 35.00 o 12 6 0 62.11 53.30 25.04 o 13 6 0 3.74 9.15 22.93 o -7 7 0 126.11 139.72 18.71 o -6 7 0 0.42 47.15 42.87 o -5 7 0 155.07 265.08 46.58 o -4 7 0 8.19 3.14 19.60 o -3 7 0 87.34 80.54 20.51 o -2 7 0 660.16 665.25 45.10 o -1 7 0 194.43 225.57 25.57 o 0 7 0 3.54 11.86 43.69 o 1 7 0 58.73 92.94 33.56 o 2 7 0 0.22 9.68 27.17 o 3 7 0 71.15 75.85 35.12 o 4 7 0 310.58 271.79 38.81 o 5 7 0 2290.11 2481.81 93.85 o 6 7 0 69.77 79.23 50.82 o 7 7 0 619.40 681.37 56.78 o 8 7 0 226.42 232.62 44.42 o 9 7 0 288.31 315.19 44.05 o 10 7 0 587.98 518.82 59.06 o 11 7 0 432.55 378.32 50.59 o 12 7 0 196.45 213.93 30.98 o 13 7 0 117.70 86.06 25.86 o -6 8 0 15.86 25.30 18.48 o -5 8 0 160.61 152.70 25.31 o -4 8 0 357.93 356.67 41.69 o -3 8 0 60.02 73.00 34.28 o -2 8 0 39.40 17.07 21.93 o -1 8 0 91.46 98.47 21.55 o 0 8 0 1260.62 1265.90 33.98 o 1 8 0 1895.19 1851.00 34.92 o 2 8 0 302.71 220.30 30.46 o 3 8 0 1508.46 1502.37 72.54 o 4 8 0 502.02 435.83 35.13 o 5 8 0 62.76 72.33 51.35 o 6 8 0 1.36 -1.67 63.05 o 7 8 0 4725.32 5015.79 82.03 o 8 8 0 1932.46 2086.81 58.97 o 9 8 0 580.43 566.82 40.11 o 10 8 0 75.33 84.86 45.43 o 11 8 0 160.64 143.85 43.84 o 12 8 0 0.15 -3.75 28.28 o 13 8 0 32.67 51.59 42.65 o -5 9 0 113.85 120.74 23.71 o -4 9 0 310.63 327.64 28.73 o -3 9 0 363.28 400.88 23.60 o -2 9 0 3.28 30.08 34.59 o -1 9 0 0.02 19.35 40.26 o 0 9 0 303.91 269.61 21.24 o 1 9 0 76.24 72.26 22.22 o 2 9 0 127.31 128.66 27.99 o 3 9 0 0.47 3.81 30.75 o 4 9 0 305.23 290.34 32.33 o 5 9 0 49.09 60.28 39.63 o 6 9 0 1.05 4.44 45.91 o 8 9 0 1131.17 1158.76 52.56 o 9 9 0 573.63 562.76 43.66 o 10 9 0 1283.13 1415.78 55.92 o 11 9 0 21.26 50.53 38.81 o 12 9 0 323.92 357.80 38.38 o 13 9 0 57.74 44.08 30.33 o -4 10 0 42.99 50.06 22.15 o -3 10 0 294.19 319.18 24.27 o -2 10 0 1331.75 1387.60 60.43 o -1 10 0 1331.24 1434.53 83.55 o 0 10 0 624.11 622.13 29.85 o 1 10 0 19.48 18.58 23.32 o 2 10 0 480.74 466.45 26.45 o 3 10 0 40.03 70.63 26.85 o 4 10 0 3.64 -15.38 28.68 o 5 10 0 1459.27 1342.72 97.10 o 6 10 0 1026.42 1045.49 59.50 o 9 10 0 250.02 274.83 45.64 o 10 10 0 476.37 473.48 40.43 o 11 10 0 183.36 203.49 37.23 o 12 10 0 646.02 650.58 34.71 o -3 11 0 8.18 -7.14 24.47 o -2 11 0 17.54 -26.63 26.63 o -1 11 0 2.97 6.75 19.71 o 0 11 0 3.32 9.52 20.95 o 1 11 0 147.95 109.21 27.36 o 2 11 0 0.02 -15.60 20.91 o 3 11 0 1.97 -32.31 37.75 o 4 11 0 139.72 137.91 25.95 o 5 11 0 14.77 11.37 29.27 o 6 11 0 33.30 59.18 48.61 o 11 11 0 0.98 -6.69 31.91 o 12 11 0 41.05 44.69 32.85 o -1 12 0 106.78 77.92 22.99 o 0 12 0 540.84 510.54 56.07 o 1 12 0 376.45 355.32 26.93 o 2 12 0 144.13 139.44 28.59 o 3 12 0 1145.90 1197.82 46.93 o 4 12 0 467.50 438.21 33.73 o 5 12 0 379.65 387.85 46.32 o 6 12 0 19.11 16.73 43.47 o 7 12 0 17.93 29.39 39.94 o 1 13 0 0.63 -23.62 23.62 o 2 13 0 5.11 3.91 20.73 o 3 13 0 73.10 64.08 27.42 o 4 13 0 8.74 27.79 26.87 o 5 13 0 169.67 168.32 27.69 o 6 13 0 138.00 125.64 35.80 o 7 13 0 195.70 200.71 42.33 o 4 14 0 361.19 289.85 32.86 o 5 14 0 245.06 241.53 32.42 o 6 14 0 4.63 4.49 32.81 o 7 14 0 48.58 71.14 47.06 o -7 -14 1 104.31 109.59 47.27 o -6 -14 1 92.63 95.18 40.57 o -5 -14 1 71.22 68.82 30.71 o -4 -14 1 159.41 194.41 32.01 o -7 -13 1 53.97 43.22 38.45 o -6 -13 1 48.21 34.81 28.24 o -5 -13 1 908.20 834.23 30.77 o -4 -13 1 846.04 795.34 47.81 o -3 -13 1 908.51 809.26 25.34 o -2 -13 1 17.34 21.49 23.99 o -1 -13 1 0.77 -8.05 24.64 o -7 -12 1 137.12 145.32 34.60 o -6 -12 1 67.73 72.53 42.90 o -5 -12 1 4.14 -10.47 28.42 o -4 -12 1 2.09 -23.75 29.31 o -3 -12 1 28.11 69.50 30.12 o -2 -12 1 6.09 12.27 26.48 o -1 -12 1 0.90 -8.96 26.69 o 0 -12 1 16.47 11.23 19.48 o 1 -12 1 13.69 10.92 28.12 o -12 -11 1 42.65 34.12 39.51 o -11 -11 1 466.80 433.02 35.06 o -7 -11 1 1647.57 1775.99 94.79 o -6 -11 1 750.35 801.18 53.84 o -5 -11 1 383.46 368.38 41.85 o -4 -11 1 443.37 402.06 33.13 o -3 -11 1 145.66 277.97 52.51 o -2 -11 1 272.08 303.28 29.42 o -1 -11 1 972.73 896.47 26.46 o 0 -11 1 2383.77 2297.65 117.08 o 1 -11 1 286.03 325.56 28.48 o 2 -11 1 158.25 157.53 21.61 o 3 -11 1 14.14 40.75 24.97 o -12 -10 1 593.92 541.09 40.06 o -11 -10 1 1944.62 2066.38 46.58 o -10 -10 1 240.56 248.90 36.90 o -9 -10 1 256.67 246.65 45.01 o -6 -10 1 1.26 6.65 41.14 o -5 -10 1 973.13 889.11 41.56 o -4 -10 1 36.67 44.98 28.12 o -3 -10 1 138.84 128.56 31.47 o -2 -10 1 47.98 40.50 18.60 o -1 -10 1 199.55 162.55 25.76 o 0 -10 1 13.90 -5.71 27.68 o 1 -10 1 2.88 47.33 60.75 o 2 -10 1 429.05 435.33 29.96 o 3 -10 1 310.09 319.00 24.64 o 4 -10 1 67.74 60.41 22.34 o -12 -9 1 28.77 34.45 32.32 o -11 -9 1 549.23 618.97 38.75 o -10 -9 1 849.01 912.45 43.39 o -9 -9 1 568.32 657.41 51.75 o -8 -9 1 45.62 50.16 44.85 o -6 -9 1 0.82 1.62 35.87 o -5 -9 1 119.13 98.70 48.04 o -4 -9 1 971.62 903.88 38.36 o -3 -9 1 605.23 545.43 43.99 o -2 -9 1 1424.64 1271.79 34.72 o -1 -9 1 22.49 22.00 27.36 o 0 -9 1 1680.80 1686.83 29.39 o 1 -9 1 18.79 10.24 20.34 o 2 -9 1 488.05 487.97 43.84 o 3 -9 1 5.06 43.15 22.99 o 4 -9 1 92.68 97.92 28.50 o 5 -9 1 74.93 73.54 23.07 o -13 -8 1 1.38 7.92 59.91 o -11 -8 1 264.71 267.64 32.01 o -10 -8 1 159.88 158.14 44.74 o -9 -8 1 470.65 471.50 38.84 o -8 -8 1 2.04 -8.77 43.38 o -7 -8 1 1017.21 1063.63 61.06 o -6 -8 1 223.02 202.38 47.68 o -5 -8 1 452.32 401.15 52.44 o -4 -8 1 134.14 115.90 33.15 o -3 -8 1 48.67 26.26 32.85 o -2 -8 1 46.71 40.76 27.81 o -1 -8 1 20.25 26.99 32.13 o 0 -8 1 162.29 138.24 31.57 o 1 -8 1 326.14 329.53 48.59 o 2 -8 1 7.56 -3.18 24.25 o 3 -8 1 117.43 101.07 19.90 o 4 -8 1 82.84 54.66 53.16 o 5 -8 1 57.48 55.05 24.90 o 6 -8 1 154.46 159.30 21.42 o -13 -7 1 20.62 33.74 30.53 o -12 -7 1 4.38 35.67 37.59 o -11 -7 1 11.45 21.55 39.42 o -10 -7 1 151.09 164.83 57.31 o -9 -7 1 1585.81 1390.18 72.35 o -8 -7 1 64.77 85.02 84.69 o -7 -7 1 699.30 780.72 55.48 o -6 -7 1 493.03 493.62 60.94 o -5 -7 1 972.48 951.37 130.13 o -4 -7 1 1790.49 1474.71 52.82 o -3 -7 1 4044.04 3672.08 230.27 o -2 -7 1 959.10 907.43 36.23 o -1 -7 1 47.94 2.59 28.80 o 0 -7 1 188.57 192.74 34.58 o 1 -7 1 23.50 6.61 32.17 o 2 -7 1 1100.77 1137.96 27.88 o 3 -7 1 2089.57 1968.88 72.41 o 4 -7 1 948.39 891.52 63.07 o 5 -7 1 93.16 139.15 26.15 o 6 -7 1 199.89 243.60 22.95 o 7 -7 1 68.20 79.27 23.01 o -13 -6 1 85.26 74.87 28.93 o -12 -6 1 75.55 76.41 26.64 o -11 -6 1 362.94 338.27 29.14 o -10 -6 1 0.67 -4.43 26.60 o -9 -6 1 339.08 340.16 35.28 o -8 -6 1 0.94 -2.24 50.44 o -7 -6 1 2186.04 2073.67 72.90 o -6 -6 1 950.54 924.49 82.68 o -5 -6 1 129.70 157.08 53.72 o -4 -6 1 6.01 2.04 43.55 o -3 -6 1 34.94 42.46 36.14 o -2 -6 1 105.07 114.55 37.20 o -1 -6 1 0.04 1.95 35.30 o 0 -6 1 50.49 57.58 34.16 o 1 -6 1 8.21 -16.71 34.69 o 2 -6 1 46.07 -10.81 30.00 o 3 -6 1 95.24 97.14 27.15 o 4 -6 1 343.26 351.15 22.10 o 5 -6 1 648.24 639.20 22.23 o 6 -6 1 416.23 487.35 38.97 o 7 -6 1 199.24 197.62 24.89 o 8 -6 1 13.97 -8.35 18.71 o -13 -5 1 112.68 111.89 29.53 o -12 -5 1 15.52 17.04 25.91 o -11 -5 1 155.58 183.26 28.71 o -10 -5 1 485.43 476.37 26.59 o -9 -5 1 82.49 70.22 31.24 o -8 -5 1 35.86 2.77 36.36 o -7 -5 1 5593.74 6090.26 441.19 o -6 -5 1 2962.69 3170.88 80.68 o -5 -5 1 390.82 415.77 51.32 o -4 -5 1 154.86 123.91 58.46 o -3 -5 1 976.29 830.21 63.49 o -2 -5 1 5459.45 5300.80 242.80 o -1 -5 1 720.18 806.00 40.88 o 0 -5 1 6474.59 6087.49 111.89 o 1 -5 1 7.75 20.35 37.98 o 2 -5 1 3426.44 3443.08 81.78 o 3 -5 1 897.07 867.93 31.21 o 4 -5 1 956.26 962.69 29.02 o 5 -5 1 407.45 450.95 30.62 o 6 -5 1 16.41 4.03 19.93 o 7 -5 1 325.18 337.76 22.25 o 8 -5 1 4.48 72.74 21.54 o 9 -5 1 10.71 42.55 22.04 o -13 -4 1 1.44 -17.58 30.51 o -12 -4 1 147.54 154.32 27.02 o -11 -4 1 437.45 500.41 72.05 o -10 -4 1 292.63 286.90 25.68 o -9 -4 1 3225.01 3374.08 39.41 o -8 -4 1 87.15 102.89 30.24 o -7 -4 1 1141.43 1135.97 83.99 o -6 -4 1 6.00 -6.47 39.49 o -5 -4 1 336.26 404.03 40.98 o -4 -4 1 516.04 603.31 74.01 o -3 -4 1 130.18 115.50 72.67 o -2 -4 1 28.31 6.74 42.44 o -1 -4 1 164.29 145.14 42.93 o 0 -4 1 186.89 205.77 40.25 o 1 -4 1 6.15 -234.31 343.99 o 2 -4 1 1.15 3.35 39.38 o 3 -4 1 499.33 482.57 34.82 o 4 -4 1 140.07 135.27 34.37 o 5 -4 1 1276.68 1215.91 25.50 o 6 -4 1 7.71 19.35 20.67 o 7 -4 1 465.47 447.99 27.44 o 8 -4 1 99.68 79.20 35.76 o 9 -4 1 106.44 53.28 21.83 o 10 -4 1 104.75 123.18 24.54 o -12 -3 1 134.99 89.48 27.29 o -11 -3 1 151.76 156.95 28.92 o -10 -3 1 53.33 54.79 19.14 o -9 -3 1 667.38 744.69 30.20 o -8 -3 1 546.40 549.60 31.83 o -7 -3 1 648.91 637.08 33.88 o -6 -3 1 4050.47 3895.88 59.53 o -5 -3 1 8064.75 8687.12 109.00 o -3 -3 1 1264.08 1273.31 77.71 o -2 -3 1 23.41 35.35 65.67 o -1 -3 1 5776.43 5361.05 262.14 o 0 -3 1 13461.40 13014.12 84.06 o 1 -3 1 2431.06 2171.22 43.98 o 2 -3 1 367.27 317.77 28.00 o 3 -3 1 49.16 52.17 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