#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:05:32 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180822 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/53/2015325.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_2015325_Fobs loop_ _publ_author_name 'Petrovic, Dejan' 'Tamm, Matthias' 'Herdtweck, Eberhardt' _publ_section_title ; Strong hydrogen bonds in the ionic pair (1,3-diisopropyl-4,5-dimethyl-4-imidazolin-2-ylidene)ammonium trichloro(1,3-diisopropyl-4,5-dimethyl-4-imidazolin-2-ylideneamine)iron(II) ; _journal_coeditor_code SK3010 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m217 _journal_page_last m219 _journal_volume 62 _journal_year 2006 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 9.6108 _cell_length_b 9.6349 _cell_length_c 30.6453 _exptl_crystal_F_000 1176.00 _reflns_d_resolution_high 0.8312 _cod_data_source_file sk3010IIIsup2.hkl _cod_data_source_block III #BEGIN Tags that were not found in dictionaries: _shelx_title 'PETK 4441-173 17. 12. 2004 Drehanode KCCD 50/40/0.61-Kollimator' _shelx_refln_list_code 4 _shelx_f_calc_maximum 270.73 _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, z+1/2' 'x+1/2, -y+1/2, -z' '-x, 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 5923.87 6367.33 60.26 o 4 0 0 527.03 502.77 8.61 o 6 0 0 298.90 378.80 12.05 o 8 0 0 10904.13 11092.04 153.24 o 10 0 0 22.79 20.66 24.11 o 1 1 0 72193.59 69011.02 3269.76 o 2 1 0 4155.44 4748.81 41.32 o 3 1 0 25719.08 26841.64 246.22 o 4 1 0 11.45 18.94 3.44 o 5 1 0 10342.33 10683.97 94.70 o 6 1 0 2902.87 2990.82 29.27 o 7 1 0 3720.24 3863.79 39.60 o 8 1 0 947.44 957.34 15.50 o 9 1 0 1759.24 1788.98 29.27 o 10 1 0 419.98 411.52 18.94 o 11 1 0 169.04 189.40 22.38 o 0 2 0 10523.47 10284.50 101.59 o 1 2 0 795.15 854.03 8.61 o 2 2 0 2241.93 2319.31 24.11 o 3 2 0 12.39 25.83 1.72 o 4 2 0 1163.84 1098.53 12.05 o 5 2 0 1235.12 1308.59 15.50 o 6 2 0 6404.48 6711.70 60.26 o 7 2 0 277.30 249.67 8.61 o 8 2 0 5594.79 5633.83 63.71 o 9 2 0 262.96 299.60 15.50 o 10 2 0 538.96 509.66 18.94 o 11 2 0 690.92 659.46 22.38 o 1 3 0 78.61 86.09 3.44 o 2 3 0 5919.32 6010.92 55.10 o 3 3 0 723.89 731.78 10.33 o 4 3 0 8898.49 9111.93 82.65 o 5 3 0 11715.11 11930.57 120.53 o 6 3 0 6.95 8.61 5.17 o 7 3 0 113.84 122.25 8.61 o 8 3 0 1069.33 1077.87 20.66 o 9 3 0 356.97 352.98 15.50 o 10 3 0 168.13 172.18 18.94 o 11 3 0 18.23 10.33 22.38 o 0 4 0 4512.38 5026.03 65.43 o 1 4 0 1449.90 1317.20 13.77 o 2 4 0 410.13 368.47 5.17 o 3 4 0 3544.28 3531.48 37.88 o 4 4 0 159.57 187.68 6.89 o 5 4 0 4619.54 4678.22 46.49 o 6 4 0 236.18 268.61 10.33 o 7 4 0 2353.91 2341.69 29.27 o 8 4 0 72.30 89.54 12.05 o 9 4 0 176.78 177.35 17.22 o 10 4 0 118.12 80.93 17.22 o 1 5 0 6281.12 6331.18 56.82 o 2 5 0 4061.14 4070.41 39.60 o 3 5 0 1084.62 995.22 12.05 o 4 5 0 7528.36 7317.79 75.76 o 5 5 0 2.57 12.05 6.89 o 6 5 0 175.42 192.85 10.33 o 7 5 0 14.79 22.38 10.33 o 8 5 0 11.94 22.38 13.77 o 9 5 0 93.75 82.65 18.94 o 10 5 0 120.45 111.92 24.11 o 0 6 0 688.55 671.51 15.50 o 1 6 0 3007.29 2987.38 29.27 o 2 6 0 3302.39 3254.26 32.71 o 3 6 0 1346.93 1355.08 17.22 o 4 6 0 33.40 36.16 6.89 o 5 6 0 978.97 988.33 18.94 o 6 6 0 146.87 129.14 12.05 o 7 6 0 9.13 10.33 10.33 o 8 6 0 10.02 20.66 18.94 o 9 6 0 1990.35 2166.06 46.49 o 1 7 0 838.07 916.01 13.77 o 2 7 0 737.02 712.84 12.05 o 3 7 0 306.63 280.66 10.33 o 4 7 0 1660.17 1690.84 22.38 o 5 7 0 0.77 15.50 8.61 o 6 7 0 80.22 58.54 12.05 o 7 7 0 136.31 139.47 15.50 o 8 7 0 654.02 723.17 29.27 o 9 7 0 21.00 22.38 22.38 o 0 8 0 86.58 101.59 13.77 o 1 8 0 79.40 89.54 8.61 o 2 8 0 309.77 313.37 10.33 o 3 8 0 1360.18 1377.47 20.66 o 4 8 0 330.68 315.10 12.05 o 5 8 0 1827.27 1787.26 25.83 o 6 8 0 212.34 204.90 15.50 o 7 8 0 12.49 24.11 15.50 o 8 8 0 14.53 5.17 17.22 o 1 9 0 155.35 173.91 13.77 o 2 9 0 1005.43 1058.93 20.66 o 3 9 0 65.57 84.37 13.77 o 4 9 0 577.97 583.70 20.66 o 5 9 0 16.14 1.72 13.77 o 6 9 0 444.44 423.57 25.83 o 7 9 0 243.49 349.53 34.44 o 0 10 0 40.69 20.66 22.38 o 1 10 0 156.85 177.35 18.94 o 2 10 0 76.56 61.99 13.77 o 3 10 0 294.06 282.38 18.94 o 4 10 0 27.76 29.27 17.22 o 5 10 0 324.81 306.49 20.66 o 1 11 0 26.92 15.50 22.38 o 2 11 0 102.77 70.60 17.22 o 3 11 0 7.19 36.16 18.94 o 1 0 1 1178.61 1305.15 10.33 o 2 0 1 243.65 311.65 3.44 o 3 0 1 423.44 487.28 5.17 o 4 0 1 1763.58 1880.24 17.22 o 5 0 1 4166.60 4573.19 43.05 o 6 0 1 41.83 36.16 3.44 o 7 0 1 102.59 87.81 6.89 o 8 0 1 198.57 225.56 8.61 o 9 0 1 1795.45 1706.34 24.11 o 10 0 1 65.17 46.49 13.77 o 11 0 1 1.73 -5.17 20.66 o -11 1 1 162.77 153.24 25.83 o -10 1 1 970.96 998.66 24.11 o -9 1 1 605.06 628.47 17.22 o -8 1 1 475.40 489.00 12.05 o -7 1 1 438.93 447.68 10.33 o -6 1 1 290.38 253.11 5.17 o -5 1 1 958.59 1034.82 12.05 o -4 1 1 5303.84 5136.22 46.49 o -3 1 1 2696.16 2892.68 27.55 o -2 1 1 9622.66 9886.76 86.09 o -1 1 1 2134.61 2064.48 17.22 o 0 1 1 997.72 990.05 6.89 o 1 1 1 2350.27 2284.87 17.22 o 2 1 1 10244.88 10484.23 80.93 o 3 1 1 2441.55 2594.80 22.38 o 4 1 1 5186.37 5122.45 44.77 o 5 1 1 833.72 874.69 10.33 o 6 1 1 338.54 316.82 6.89 o 7 1 1 467.90 492.44 10.33 o 8 1 1 439.62 442.51 12.05 o 9 1 1 627.38 619.86 15.50 o 10 1 1 1106.20 1124.36 24.11 o 11 1 1 144.31 120.53 20.66 o -11 2 1 271.71 270.33 22.38 o -10 2 1 675.69 659.46 22.38 o -9 2 1 3097.21 3078.64 41.32 o -8 2 1 425.25 416.68 12.05 o -7 2 1 94.56 99.87 6.89 o -6 2 1 541.03 568.20 10.33 o -5 2 1 2523.35 2661.95 27.55 o -4 2 1 471.91 440.79 6.89 o -3 2 1 1539.83 1527.26 15.50 o -2 2 1 6607.75 6797.79 70.60 o -1 2 1 8948.18 9239.35 87.81 o 0 2 1 2363.53 2293.48 17.22 o 1 2 1 9164.18 9470.08 79.20 o 2 2 1 6994.15 7138.72 65.43 o 3 2 1 1419.38 1392.96 13.77 o 4 2 1 504.50 473.50 6.89 o 5 2 1 2548.91 2644.73 25.83 o 6 2 1 488.42 507.94 8.61 o 7 2 1 106.17 130.86 8.61 o 8 2 1 465.16 458.01 13.77 o 9 2 1 3189.41 3228.43 43.05 o 10 2 1 627.90 618.14 20.66 o 11 2 1 245.06 246.22 22.38 o -11 3 1 135.66 149.80 24.11 o -10 3 1 829.84 829.92 25.83 o -9 3 1 563.00 556.15 17.22 o -8 3 1 1330.50 1356.80 22.38 o -7 3 1 247.55 256.55 10.33 o -6 3 1 597.32 590.59 10.33 o -5 3 1 1708.10 1699.45 18.94 o -4 3 1 7568.02 8015.13 82.65 o -3 3 1 4015.68 4159.95 41.32 o -2 3 1 844.67 831.64 10.33 o -1 3 1 13328.29 13683.40 122.25 o 0 3 1 10111.06 10263.84 80.93 o 1 3 1 13287.80 13588.70 115.36 o 2 3 1 872.10 869.53 10.33 o 3 3 1 4359.60 4506.03 46.49 o 4 3 1 7446.08 7846.39 75.76 o 5 3 1 1513.52 1491.11 17.22 o 6 3 1 516.27 511.38 10.33 o 7 3 1 287.00 315.10 10.33 o 8 3 1 1395.08 1425.68 24.11 o 9 3 1 550.94 568.20 17.22 o 10 3 1 884.36 936.68 34.44 o 11 3 1 154.58 148.08 24.11 o -10 4 1 24.37 36.16 18.94 o -9 4 1 85.57 67.15 15.50 o -8 4 1 1239.50 1284.49 24.11 o -7 4 1 30.12 41.32 8.61 o -6 4 1 787.28 786.88 13.77 o -5 4 1 4507.20 4537.03 46.49 o -4 4 1 218.33 191.12 6.89 o -3 4 1 8125.51 8540.29 84.37 o -2 4 1 608.12 592.31 8.61 o -1 4 1 1514.70 1458.39 15.50 o 0 4 1 3264.26 3147.51 29.27 o 1 4 1 1591.01 1506.60 15.50 o 2 4 1 589.91 556.15 6.89 o 3 4 1 7932.73 8235.52 75.76 o 4 4 1 180.58 154.96 6.89 o 5 4 1 4667.71 4619.67 48.21 o 6 4 1 885.90 850.59 15.50 o 7 4 1 17.45 24.11 8.61 o 8 4 1 1256.87 1305.15 24.11 o 9 4 1 83.10 96.42 15.50 o 10 4 1 31.79 29.27 17.22 o -10 5 1 117.03 70.60 22.38 o -9 5 1 304.33 309.93 20.66 o -8 5 1 427.13 466.62 18.94 o -7 5 1 16.17 32.71 12.05 o -6 5 1 1721.36 1754.55 24.11 o -5 5 1 4024.14 4068.69 43.05 o -4 5 1 1647.29 1659.85 22.38 o -3 5 1 511.11 501.05 6.89 o -2 5 1 1918.38 1919.84 20.66 o -1 5 1 1238.23 1408.46 13.77 o 0 5 1 748.73 692.18 8.61 o 1 5 1 1226.88 1396.41 15.50 o 2 5 1 2015.26 1978.38 20.66 o 3 5 1 427.95 411.52 6.89 o 4 5 1 1685.44 1690.84 20.66 o 5 5 1 4071.59 4158.22 44.77 o 6 5 1 1760.85 1785.54 25.83 o 7 5 1 2.41 13.77 10.33 o 8 5 1 392.01 390.86 17.22 o 9 5 1 335.86 316.82 18.94 o 10 5 1 133.65 136.02 24.11 o -9 6 1 173.10 173.91 22.38 o -8 6 1 278.67 311.65 20.66 o -7 6 1 431.90 439.07 15.50 o -6 6 1 165.42 167.02 10.33 o -5 6 1 930.17 909.13 17.22 o -4 6 1 1495.02 1511.77 22.38 o -3 6 1 933.91 984.89 13.77 o -2 6 1 1465.81 1479.05 17.22 o -1 6 1 291.54 301.32 6.89 o 0 6 1 37.65 27.55 5.17 o 1 6 1 239.61 242.78 6.89 o 2 6 1 1344.80 1375.74 17.22 o 3 6 1 951.25 1038.26 13.77 o 4 6 1 1428.45 1510.05 24.11 o 5 6 1 931.86 978.00 17.22 o 6 6 1 133.21 144.63 10.33 o 7 6 1 474.88 468.34 15.50 o 8 6 1 230.87 222.12 20.66 o 9 6 1 168.03 223.84 22.38 o -9 7 1 79.57 75.76 22.38 o -8 7 1 1198.43 1212.17 34.44 o -7 7 1 777.46 809.26 22.38 o -6 7 1 146.93 117.08 10.33 o -5 7 1 923.91 907.41 17.22 o -4 7 1 35.68 46.49 8.61 o -3 7 1 519.56 495.89 12.05 o -2 7 1 134.67 118.81 6.89 o -1 7 1 1008.51 1021.05 15.50 o 0 7 1 1222.02 1153.63 15.50 o 1 7 1 1102.77 1126.08 15.50 o 2 7 1 114.08 113.64 6.89 o 3 7 1 527.69 502.77 12.05 o 4 7 1 42.88 44.77 8.61 o 5 7 1 821.52 783.43 15.50 o 6 7 1 111.92 98.14 12.05 o 7 7 1 640.92 705.95 22.38 o 8 7 1 1280.19 1305.15 32.71 o 9 7 1 67.26 70.60 17.22 o -8 8 1 844.94 914.29 32.71 o -7 8 1 220.98 208.34 17.22 o -6 8 1 52.02 56.82 13.77 o -5 8 1 11.44 13.77 10.33 o -4 8 1 455.46 461.45 13.77 o -3 8 1 522.02 518.27 13.77 o -2 8 1 1908.36 1942.23 29.27 o -1 8 1 1328.81 1346.47 20.66 o 0 8 1 8623.24 8729.69 87.81 o 1 8 1 1236.82 1250.05 18.94 o 2 8 1 1962.29 1992.16 25.83 o 3 8 1 561.10 538.93 13.77 o 4 8 1 448.87 447.68 13.77 o 5 8 1 4.65 5.17 10.33 o 6 8 1 36.87 48.21 13.77 o 7 8 1 263.07 266.88 18.94 o 8 8 1 805.27 816.15 30.99 o -7 9 1 482.43 451.12 29.27 o -6 9 1 447.08 495.89 25.83 o -5 9 1 74.74 24.11 15.50 o -4 9 1 12.80 5.17 12.05 o -3 9 1 692.69 690.45 24.11 o -2 9 1 1238.49 1234.55 25.83 o -1 9 1 2785.95 2727.38 39.60 o 0 9 1 149.24 129.14 10.33 o 1 9 1 2772.55 2670.56 39.60 o 2 9 1 1349.08 1315.48 24.11 o 3 9 1 727.21 705.95 20.66 o 4 9 1 12.67 27.55 12.05 o 5 9 1 89.60 82.65 15.50 o 6 9 1 398.52 459.73 27.55 o 7 9 1 510.15 495.89 29.27 o -5 10 1 339.85 321.98 22.38 o -4 10 1 318.55 313.37 22.38 o -3 10 1 297.69 263.44 17.22 o -2 10 1 34.79 39.60 15.50 o -1 10 1 240.57 241.06 17.22 o 0 10 1 438.14 385.69 22.38 o 1 10 1 201.89 194.57 15.50 o 2 10 1 35.04 49.93 17.22 o 3 10 1 302.28 261.72 18.94 o 4 10 1 313.70 275.49 18.94 o 5 10 1 302.10 289.27 20.66 o -3 11 1 550.89 499.33 24.11 o -2 11 1 104.14 98.14 18.94 o -1 11 1 83.28 86.09 24.11 o 0 11 1 42.89 30.99 20.66 o 1 11 1 113.52 75.76 22.38 o 2 11 1 118.54 80.93 20.66 o 3 11 1 571.27 514.83 24.11 o 1 0 2 6866.98 7248.91 49.93 o 2 0 2 6917.98 7164.54 51.65 o 3 0 2 23060.29 24470.67 213.51 o 4 0 2 188.80 167.02 5.17 o 5 0 2 3.38 3.44 3.44 o 6 0 2 28.93 17.22 5.17 o 7 0 2 1395.80 1420.51 18.94 o 8 0 2 131.01 136.02 8.61 o 9 0 2 584.93 623.30 15.50 o 10 0 2 524.46 540.66 20.66 o 11 0 2 19.14 -18.94 22.38 o -11 1 2 256.86 227.28 22.38 o -10 1 2 506.78 506.22 18.94 o -9 1 2 1779.18 1814.81 27.55 o -8 1 2 1878.92 1992.16 25.83 o -7 1 2 903.50 933.23 13.77 o -6 1 2 1006.47 959.06 12.05 o -5 1 2 3330.89 3428.17 32.71 o -4 1 2 272.54 263.44 5.17 o -3 1 2 10290.86 10954.29 96.42 o -2 1 2 6926.34 7021.63 60.26 o -1 1 2 187.99 210.06 5.17 o 0 1 2 9706.85 10959.46 72.32 o 1 1 2 124.79 156.69 1.72 o 2 1 2 6895.26 6877.00 58.54 o 3 1 2 10126.72 10770.06 91.26 o 4 1 2 253.11 246.22 5.17 o 5 1 2 3419.09 3476.38 30.99 o 6 1 2 981.66 926.35 12.05 o 7 1 2 1002.63 1065.81 15.50 o 8 1 2 1780.33 1880.24 25.83 o 9 1 2 1789.99 1801.04 27.55 o 10 1 2 482.25 464.89 17.22 o 11 1 2 241.88 172.18 20.66 o -11 2 2 109.19 84.37 22.38 o -10 2 2 606.09 552.71 20.66 o -9 2 2 1213.96 1222.50 22.38 o -8 2 2 1073.65 1089.92 17.22 o -7 2 2 716.56 699.06 12.05 o -6 2 2 3059.93 3104.46 32.71 o -5 2 2 4990.03 4869.34 44.77 o -4 2 2 49.74 32.71 3.44 o -3 2 2 2690.72 2768.71 25.83 o -2 2 2 15025.85 15489.60 156.69 o -1 2 2 6238.80 6105.62 58.54 o 0 2 2 1269.38 1305.15 10.33 o 1 2 2 5800.39 5637.28 48.21 o 2 2 2 15091.43 15324.30 137.75 o 3 2 2 2675.60 2713.61 25.83 o 4 2 2 48.85 41.32 3.44 o 5 2 2 4909.30 4741.92 43.05 o 6 2 2 3248.03 3347.24 32.71 o 7 2 2 736.33 740.39 13.77 o 8 2 2 1113.79 1136.41 20.66 o 9 2 2 1135.10 1167.40 22.38 o 10 2 2 664.03 621.58 20.66 o 11 2 2 117.54 118.81 24.11 o -11 3 2 321.82 309.93 27.55 o -10 3 2 48.05 43.05 17.22 o -9 3 2 212.88 167.02 13.77 o -8 3 2 1287.40 1287.93 22.38 o -7 3 2 445.79 421.85 10.33 o -6 3 2 4062.27 4165.11 43.05 o -5 3 2 1115.31 1098.53 13.77 o -4 3 2 484.31 473.50 8.61 o -3 3 2 2154.89 2346.86 25.83 o -2 3 2 1101.98 1100.25 13.77 o -1 3 2 12208.00 12311.10 108.48 o 0 3 2 462.62 459.73 5.17 o 1 3 2 12610.77 12624.47 101.59 o 2 3 2 993.74 998.66 10.33 o 3 3 2 2413.86 2570.70 25.83 o 4 3 2 482.18 492.44 6.89 o 5 3 2 1245.97 1236.28 15.50 o 6 3 2 4238.94 4332.13 44.77 o 7 3 2 426.40 380.52 10.33 o 8 3 2 1255.74 1282.76 22.38 o 9 3 2 196.89 154.96 12.05 o 10 3 2 38.90 58.54 18.94 o 11 3 2 346.38 311.65 29.27 o -10 4 2 44.27 39.60 18.94 o -9 4 2 179.60 194.57 18.94 o -8 4 2 2815.23 2735.99 41.32 o -7 4 2 910.81 959.06 17.22 o -6 4 2 214.29 213.51 8.61 o -5 4 2 2063.10 2092.03 25.83 o -4 4 2 3176.67 2958.11 30.99 o -3 4 2 4470.59 4623.12 51.65 o -2 4 2 3056.52 3145.79 32.71 o -1 4 2 422.92 416.68 6.89 o 0 4 2 2331.76 2283.15 20.66 o 1 4 2 497.67 489.00 6.89 o 2 4 2 3361.98 3467.77 32.71 o 3 4 2 4546.17 4714.38 43.05 o 4 4 2 3267.58 3013.21 30.99 o 5 4 2 2197.31 2259.04 25.83 o 6 4 2 205.63 194.57 10.33 o 7 4 2 935.20 1024.49 17.22 o 8 4 2 2736.48 2665.40 41.32 o 9 4 2 229.16 237.61 17.22 o 10 4 2 53.22 55.10 20.66 o -10 5 2 178.76 220.39 24.11 o -9 5 2 981.03 996.94 30.99 o -8 5 2 149.56 142.91 15.50 o -7 5 2 1138.76 1157.07 24.11 o -6 5 2 11.34 24.11 8.61 o -5 5 2 1421.85 1392.96 18.94 o -4 5 2 2134.82 2128.18 27.55 o -3 5 2 402.87 358.14 10.33 o -2 5 2 3010.19 2944.33 30.99 o -1 5 2 6471.01 6320.85 58.54 o 0 5 2 1575.36 1473.89 15.50 o 1 5 2 6329.41 6224.42 56.82 o 2 5 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