#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2214816.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_2214816_Fobs loop_ _publ_author_name 'Chen, Kun' 'Zhang, Ying-Lao' 'Feng, Ming-Qian' 'Liu, Chang-Hong' _publ_section_title ; trans-Bis{2-[3-(cyclohexylamino)propyliminomethyl]phenolato-\k^2^N,O}bis(thiocyanato-\kN)iron(II) ; _journal_coeditor_code OM2128 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2033 _journal_volume 63 _journal_year 2007 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 96.899 _cell_angle_gamma 90.000 _cell_length_a 10.9123 _cell_length_b 7.7974 _cell_length_c 20.7780 _exptl_crystal_F_000 736.00 _reflns_d_resolution_high 0.8401 _[local]_cod_data_source_file om2128Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Fe in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 165.47 _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+1/2' '-x, -y, -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 1 0 0 8898.72 2.72 6.98 o 2 0 0 1647.85 2160.91 101.73 o 3 0 0 7508.69 8151.06 194.10 o 4 0 0 44.73 73.28 17.10 o 5 0 0 1766.04 1667.01 94.50 o 6 0 0 5941.93 6554.94 135.73 o 7 0 0 1201.00 1049.94 166.94 o 8 0 0 437.09 467.03 103.01 o 9 0 0 494.20 726.33 137.23 o 10 0 0 387.92 419.52 108.63 o 11 0 0 36.21 60.10 66.91 o 12 0 0 213.90 259.82 94.32 o 1 1 0 903.27 705.11 24.72 o 2 1 0 1322.73 1281.07 115.86 o 3 1 0 4.23 3.55 13.54 o 4 1 0 3398.37 4042.37 156.72 o 5 1 0 260.68 254.55 30.80 o 6 1 0 80.39 84.59 23.24 o 7 1 0 525.80 507.01 76.64 o 8 1 0 0.31 -7.71 33.95 o 9 1 0 4.21 -20.01 32.84 o 10 1 0 309.04 262.40 63.77 o 11 1 0 128.55 208.08 67.89 o 12 1 0 11.95 3.26 55.99 o 0 2 0 21695.36 20092.53 317.88 o 1 2 0 5468.60 5712.36 114.54 o 2 2 0 4369.70 4676.76 76.52 o 3 2 0 225.41 262.68 19.52 o 4 2 0 50.23 83.90 13.06 o 5 2 0 3331.93 3414.91 117.70 o 6 2 0 172.08 174.64 31.47 o 7 2 0 185.54 173.84 33.69 o 8 2 0 485.81 464.01 50.61 o 9 2 0 170.95 121.16 49.05 o 10 2 0 108.25 67.04 45.59 o 11 2 0 345.26 435.31 82.20 o 12 2 0 44.17 43.93 45.77 o 1 3 0 5.19 -1.28 17.07 o 2 3 0 77.28 81.58 18.89 o 3 3 0 11.83 6.42 11.70 o 4 3 0 150.36 155.53 20.00 o 5 3 0 33.39 19.55 13.58 o 6 3 0 111.25 87.90 27.94 o 7 3 0 146.67 117.67 29.67 o 8 3 0 30.26 20.68 29.40 o 9 3 0 59.81 58.89 41.69 o 10 3 0 59.21 88.73 49.30 o 11 3 0 0.13 62.75 50.68 o 12 3 0 0.11 6.22 46.09 o 0 4 0 316.75 309.54 57.04 o 1 4 0 49.32 62.05 25.52 o 2 4 0 91.20 46.39 26.16 o 3 4 0 333.26 349.59 31.39 o 4 4 0 2249.65 2201.78 72.59 o 5 4 0 778.87 737.72 58.18 o 6 4 0 461.33 429.01 48.12 o 7 4 0 234.61 173.23 38.91 o 8 4 0 234.35 204.71 40.69 o 9 4 0 168.01 143.32 38.36 o 10 4 0 179.07 190.31 83.09 o 11 4 0 22.33 29.06 43.70 o 1 5 0 1.07 6.34 21.38 o 2 5 0 664.67 667.51 65.06 o 3 5 0 176.02 132.11 35.04 o 4 5 0 6.38 13.13 19.83 o 5 5 0 168.28 191.07 50.21 o 6 5 0 129.27 82.08 35.15 o 7 5 0 337.03 333.18 48.28 o 8 5 0 17.37 37.49 29.84 o 9 5 0 22.21 58.82 34.87 o 10 5 0 14.17 21.97 42.25 o 0 6 0 1980.84 2303.98 192.74 o 1 6 0 274.14 280.19 54.67 o 2 6 0 339.79 345.41 55.84 o 3 6 0 1196.95 1214.66 96.01 o 4 6 0 131.12 153.10 35.83 o 5 6 0 68.54 55.48 35.71 o 6 6 0 585.44 553.53 64.32 o 7 6 0 143.47 122.72 41.06 o 8 6 0 30.78 19.34 31.01 o 9 6 0 87.79 102.78 40.29 o 1 7 0 25.28 38.32 40.89 o 2 7 0 161.21 185.01 50.38 o 3 7 0 20.68 15.97 37.26 o 4 7 0 84.92 110.38 54.20 o 5 7 0 17.00 -0.77 38.89 o 6 7 0 37.51 63.93 45.25 o 7 7 0 53.58 -0.13 40.83 o 8 7 0 0.72 9.06 46.15 o 0 8 0 4.90 -38.82 66.40 o 1 8 0 139.92 189.69 60.76 o 2 8 0 53.59 72.89 48.05 o 3 8 0 1.82 65.21 67.93 o 4 8 0 126.59 149.19 78.66 o 5 8 0 88.19 83.03 54.73 o 6 8 0 0.19 -17.83 49.02 o 1 9 0 5.42 49.88 61.18 o 2 9 0 5.25 47.46 56.60 o 3 9 0 0.01 54.81 67.21 o -12 1 1 130.07 93.24 63.33 o -11 1 1 250.42 254.79 89.05 o -10 1 1 434.39 423.36 75.45 o -9 1 1 125.70 77.66 68.87 o -8 1 1 435.15 375.99 64.80 o -7 1 1 351.48 365.82 48.05 o -6 1 1 34.33 23.85 20.84 o -5 1 1 956.15 988.19 54.25 o -4 1 1 87.50 76.72 20.08 o -3 1 1 453.32 578.08 36.09 o -2 1 1 11749.96 13584.40 392.71 o -1 1 1 6663.39 7299.01 135.78 o 0 1 1 9194.45 8145.26 673.13 o 1 1 1 4555.25 5053.48 105.04 o 2 1 1 1361.08 1864.02 57.80 o 3 1 1 53.11 46.11 14.66 o 4 1 1 551.64 671.65 40.15 o 5 1 1 2190.11 2269.15 96.22 o 6 1 1 1610.31 1968.80 80.73 o 7 1 1 263.29 267.79 36.90 o 8 1 1 788.50 836.59 91.67 o 9 1 1 324.69 392.22 79.77 o 10 1 1 27.16 58.26 42.41 o 11 1 1 185.00 171.02 65.31 o 12 1 1 26.03 8.36 58.15 o -12 2 1 7.74 16.82 41.83 o -11 2 1 1.67 -8.44 39.98 o -10 2 1 5.01 -6.03 38.35 o -9 2 1 156.80 172.59 51.61 o -8 2 1 557.11 572.91 57.02 o -7 2 1 99.71 102.11 30.68 o -6 2 1 761.90 706.43 53.26 o -5 2 1 262.39 266.72 32.24 o -4 2 1 2396.35 2645.59 78.91 o -3 2 1 1417.02 1385.97 41.49 o -2 2 1 3713.73 3324.10 84.44 o -1 2 1 1593.65 1438.80 81.81 o 0 2 1 6007.31 5308.18 410.84 o 1 2 1 5753.55 5159.23 382.83 o 2 2 1 214.53 192.80 17.34 o 3 2 1 48.09 29.59 11.20 o 4 2 1 4491.42 4312.72 146.42 o 5 2 1 13.07 10.49 17.97 o 6 2 1 5.30 12.12 19.38 o 7 2 1 111.12 107.75 30.08 o 8 2 1 159.72 161.74 34.88 o 9 2 1 18.93 36.26 40.99 o 10 2 1 32.14 49.70 43.51 o 11 2 1 0.74 -36.91 36.91 o 12 2 1 11.66 22.99 47.56 o -12 3 1 75.81 65.38 50.86 o -11 3 1 55.35 59.24 48.52 o -10 3 1 84.79 41.42 43.97 o -9 3 1 651.30 813.82 96.36 o -8 3 1 267.29 289.08 45.67 o -7 3 1 464.65 495.35 51.02 o -6 3 1 1964.02 2024.61 93.23 o -5 3 1 152.41 143.41 18.98 o -4 3 1 1806.45 2010.08 61.09 o -3 3 1 3038.75 3122.21 77.31 o -2 3 1 127.16 151.92 25.48 o -1 3 1 132.15 128.78 24.87 o 0 3 1 234.35 263.64 33.80 o 1 3 1 24.28 12.92 15.67 o 2 3 1 98.17 71.10 17.62 o 3 3 1 3090.75 3061.52 74.62 o 4 3 1 961.33 994.15 49.91 o 5 3 1 0.94 -5.02 13.28 o 6 3 1 557.87 615.53 53.97 o 7 3 1 1440.11 1378.14 82.48 o 8 3 1 105.65 86.72 32.80 o 9 3 1 321.78 385.22 88.11 o 10 3 1 566.16 556.79 87.72 o 11 3 1 23.28 7.37 44.89 o 12 3 1 124.24 117.12 60.84 o -11 4 1 57.33 67.56 46.89 o -10 4 1 0.80 -26.96 36.85 o -9 4 1 72.94 53.40 33.81 o -8 4 1 330.33 322.19 57.00 o -7 4 1 201.93 207.38 37.70 o -6 4 1 361.11 275.38 39.72 o -5 4 1 295.47 242.85 36.42 o -4 4 1 1966.92 1912.28 70.31 o -3 4 1 741.84 749.06 51.00 o -2 4 1 707.50 688.37 79.94 o -1 4 1 4.90 -13.60 19.02 o 0 4 1 776.60 680.59 127.53 o 1 4 1 871.66 727.96 59.03 o 2 4 1 826.24 855.39 63.67 o 3 4 1 65.62 53.73 18.42 o 4 4 1 878.17 776.55 45.94 o 5 4 1 6.64 -12.81 17.46 o 6 4 1 20.45 -3.51 20.57 o 7 4 1 116.07 142.56 35.31 o 8 4 1 57.03 47.49 30.36 o 9 4 1 47.46 42.99 34.70 o 10 4 1 19.95 -6.00 46.65 o 11 4 1 10.78 -3.94 45.12 o -10 5 1 52.62 52.82 46.12 o -9 5 1 35.09 43.87 33.76 o -8 5 1 166.53 113.72 35.51 o -7 5 1 205.66 205.01 41.94 o -6 5 1 369.73 324.81 46.27 o -5 5 1 1451.14 1466.07 90.61 o -4 5 1 1433.41 1455.78 77.69 o -3 5 1 260.87 252.70 44.38 o -2 5 1 251.04 268.56 45.36 o -1 5 1 413.87 414.98 53.43 o 0 5 1 339.23 332.20 68.27 o 1 5 1 777.09 796.54 70.71 o 2 5 1 2217.47 2237.03 114.44 o 3 5 1 430.99 376.67 42.30 o 4 5 1 494.68 507.05 42.55 o 5 5 1 730.87 671.17 62.89 o 6 5 1 27.68 20.67 25.40 o 7 5 1 4.79 -11.95 24.74 o 8 5 1 242.78 237.47 52.02 o 9 5 1 90.60 34.39 33.78 o 10 5 1 31.09 -14.17 41.31 o -9 6 1 12.00 -4.11 34.04 o -8 6 1 0.07 8.36 34.33 o -7 6 1 14.10 56.15 34.16 o -6 6 1 0.31 -1.84 35.30 o -5 6 1 124.64 110.27 44.61 o -4 6 1 9.45 25.09 27.66 o -3 6 1 6.07 9.84 32.31 o -2 6 1 14.78 33.46 34.01 o -1 6 1 15.46 19.72 29.65 o 0 6 1 56.75 45.88 34.40 o 1 6 1 16.19 -10.73 33.38 o 2 6 1 371.61 301.15 53.46 o 3 6 1 107.18 70.13 38.15 o 4 6 1 5.72 3.74 30.90 o 5 6 1 26.84 35.10 35.95 o 6 6 1 7.11 35.57 31.02 o 7 6 1 25.48 20.92 31.77 o 8 6 1 0.01 9.02 32.81 o 9 6 1 6.75 20.08 37.29 o -8 7 1 24.43 -4.60 44.12 o -7 7 1 62.78 32.49 46.28 o -6 7 1 31.62 52.78 45.26 o -5 7 1 42.76 27.93 45.73 o -4 7 1 3.26 29.37 41.97 o -3 7 1 19.08 22.98 40.63 o -2 7 1 223.60 205.32 53.02 o -1 7 1 187.81 256.12 63.76 o 0 7 1 59.29 79.16 39.97 o 1 7 1 226.08 186.30 52.10 o 2 7 1 310.86 338.65 63.60 o 3 7 1 86.71 63.99 43.45 o 4 7 1 58.37 60.19 48.18 o 5 7 1 96.02 31.20 71.59 o 6 7 1 55.40 8.73 43.28 o 7 7 1 27.98 5.53 45.51 o 8 7 1 20.72 -21.89 38.37 o -6 8 1 9.32 1.55 53.02 o -5 8 1 1.78 -12.92 43.31 o -4 8 1 19.85 14.23 47.53 o -3 8 1 2.77 5.96 66.40 o -2 8 1 49.63 17.43 45.57 o -1 8 1 3.56 11.31 40.17 o 0 8 1 26.05 61.64 50.45 o 1 8 1 53.62 55.49 48.81 o 2 8 1 0.11 1.38 45.26 o 3 8 1 3.73 26.90 48.50 o 4 8 1 35.50 33.49 54.95 o 5 8 1 22.71 33.96 53.27 o 6 8 1 5.92 7.51 47.89 o -3 9 1 66.54 145.40 99.09 o -2 9 1 0.48 -1.00 52.10 o -1 9 1 7.44 -9.98 49.42 o 0 9 1 112.29 123.01 61.44 o 1 9 1 22.93 51.83 59.73 o 2 9 1 0.52 68.76 59.30 o 3 9 1 58.27 87.18 69.50 o -12 0 2 595.54 540.58 123.95 o -11 0 2 47.48 49.55 67.08 o -10 0 2 383.66 354.48 98.07 o -9 0 2 989.29 1306.24 171.96 o -8 0 2 133.25 192.05 82.75 o -7 0 2 84.22 85.85 23.69 o -6 0 2 78.62 52.14 22.11 o -5 0 2 184.54 180.72 26.10 o -4 0 2 10.37 -13.24 14.90 o -3 0 2 27380.32 31506.55 462.35 o -2 0 2 7819.20 8865.93 389.22 o -1 0 2 236.04 266.63 26.22 o 0 0 2 11874.25 5.11 8.85 o 1 0 2 5692.20 7431.56 137.74 o 2 0 2 22866.43 23726.76 292.85 o 3 0 2 348.24 407.75 29.71 o 4 0 2 6415.24 7371.66 138.01 o 5 0 2 71.92 74.83 23.18 o 6 0 2 2918.84 2981.60 93.40 o 7 0 2 2896.27 3611.24 249.09 o 8 0 2 34.13 38.99 57.21 o 9 0 2 429.69 534.96 135.36 o 10 0 2 74.63 75.26 65.55 o 11 0 2 23.07 8.51 68.96 o 12 0 2 6.10 57.72 66.91 o -12 1 2 1.86 51.35 53.81 o -11 1 2 54.55 84.72 50.13 o -10 1 2 8.54 13.46 38.30 o -9 1 2 231.02 263.61 60.10 o -8 1 2 333.02 342.59 60.00 o -7 1 2 10.80 -16.69 19.97 o -6 1 2 91.48 70.66 24.48 o -5 1 2 1553.11 1618.38 67.93 o -4 1 2 6629.61 8657.12 506.47 o -3 1 2 3851.79 4575.48 239.66 o -2 1 2 20820.08 22371.98 640.70 o -1 1 2 652.72 570.31 23.49 o 0 1 2 4536.83 3973.92 60.79 o 1 1 2 3220.82 2849.40 210.46 o 2 1 2 2660.36 3016.46 136.81 o 3 1 2 584.39 561.70 25.53 o 4 1 2 659.38 703.79 29.17 o 5 1 2 161.70 143.39 23.62 o 6 1 2 254.89 267.85 33.16 o 7 1 2 14.83 10.35 22.82 o 8 1 2 1.48 3.28 35.75 o 9 1 2 260.34 218.53 59.42 o 10 1 2 82.52 98.65 50.74 o 11 1 2 75.28 104.52 54.66 o 12 1 2 16.27 23.62 65.31 o -12 2 2 17.13 14.21 42.11 o -11 2 2 282.50 253.15 64.54 o -10 2 2 167.45 204.32 59.06 o -9 2 2 50.79 30.70 39.53 o -8 2 2 383.73 469.57 52.23 o -7 2 2 1425.11 1682.22 117.23 o -6 2 2 286.94 251.56 34.50 o -5 2 2 1323.21 1480.44 39.01 o -4 2 2 4389.87 4557.00 109.60 o -3 2 2 89.18 71.31 13.90 o -2 2 2 4054.03 4172.82 81.85 o -1 2 2 7834.13 7806.33 176.05 o 0 2 2 1388.69 872.46 47.43 o 1 2 2 38.23 23.95 12.68 o 2 2 2 7158.01 7193.88 100.22 o 3 2 2 434.05 478.58 28.31 o 4 2 2 82.62 106.22 20.00 o 5 2 2 1828.63 1802.46 43.54 o 6 2 2 862.62 901.04 100.40 o 7 2 2 435.25 431.27 47.11 o 8 2 2 937.04 1040.03 72.75 o 9 2 2 261.30 295.88 84.45 o 10 2 2 160.18 102.27 48.39 o 11 2 2 106.31 83.18 54.01 o 12 2 2 161.16 125.47 56.49 o -12 3 2 1.50 -10.87 41.38 o -11 3 2 3.83 -14.59 42.75 o -10 3 2 24.40 15.61 42.89 o -9 3 2 0.67 0.90 36.94 o -8 3 2 243.69 236.76 42.55 o -7 3 2 182.83 186.36 35.85 o -6 3 2 3.78 8.84 19.54 o -5 3 2 969.88 1005.79 44.00 o -4 3 2 182.18 203.00 21.81 o -3 3 2 153.85 169.67 20.44 o -2 3 2 508.99 466.89 47.59 o -1 3 2 44.40 36.61 29.63 o 0 3 2 10.12 16.69 25.54 o 1 3 2 272.15 239.37 30.90 o 2 3 2 761.37 691.29 36.31 o 3 3 2 17.98 14.13 12.28 o 4 3 2 80.17 171.49 68.18 o 5 3 2 11.43 21.31 14.07 o 6 3 2 167.31 152.67 32.41 o 7 3 2 26.04 11.83 24.55 o 8 3 2 0.24 -4.93 23.96 o 9 3 2 36.85 16.39 36.92 o 10 3 2 11.26 -1.76 43.66 o 11 3 2 12.48 26.44 47.67 o 12 3 2 13.51 -4.26 46.58 o -11 4 2 30.66 4.97 42.18 o -10 4 2 210.51 144.41 55.67 o -9 4 2 164.29 173.21 43.38 o -8 4 2 232.20 137.39 35.29 o -7 4 2 542.18 542.83 97.83 o -6 4 2 1019.15 1003.31 70.88 o -5 4 2 424.53 366.99 32.78 o -4 4 2 1872.64 1941.85 71.70 o -3 4 2 1028.26 1239.68 116.29 o -2 4 2 5.69 -9.34 21.81 o -1 4 2 4.52 -13.83 19.06 o 0 4 2 1245.81 1249.27 78.07 o 1 4 2 576.53 555.01 52.78 o 2 4 2 1977.13 2028.14 94.75 o 3 4 2 1194.63 1224.10 63.38 o 4 4 2 837.06 869.14 47.20 o 5 4 2 932.35 759.58 60.48 o 6 4 2 50.60 51.41 27.23 o 7 4 2 5.00 16.46 24.23 o 8 4 2 153.66 165.33 38.16 o 9 4 2 126.51 140.34 41.55 o 10 4 2 142.22 101.10 54.95 o 11 4 2 119.86 103.31 61.62 o -10 5 2 47.07 44.54 44.56 o -9 5 2 0.94 0.97 29.98 o -8 5 2 0.07 9.59 28.86 o -7 5 2 146.44 142.76 36.35 o -6 5 2 86.39 102.65 31.58 o -5 5 2 1679.15 1768.76 117.88 o -4 5 2 40.69 38.91 24.94 o -3 5 2 111.22 126.29 34.96 o -2 5 2 1036.20 976.88 106.75 o -1 5 2 3.13 -9.89 25.40 o 0 5 2 130.45 116.33 41.54 o 1 5 2 249.90 232.88 42.21 o 2 5 2 7.67 1.81 28.63 o 3 5 2 64.68 60.72 25.13 o 4 5 2 86.36 74.27 24.65 o 5 5 2 45.55 53.59 26.33 o 6 5 2 128.28 121.89 36.16 o 7 5 2 37.36 26.48 29.54 o 8 5 2 46.55 62.59 32.38 o 9 5 2 21.13 59.97 33.88 o 10 5 2 16.94 32.54 45.19 o -9 6 2 78.79 61.09 40.80 o -8 6 2 149.65 93.48 37.52 o -7 6 2 29.82 -2.48 27.79 o -6 6 2 207.97 238.61 55.53 o -5 6 2 364.00 342.26 62.65 o -4 6 2 270.01 330.26 56.23 o -3 6 2 121.74 125.89 43.01 o -2 6 2 510.55 526.38 68.56 o -1 6 2 267.18 306.56 96.03 o 0 6 2 1081.89 1146.51 135.95 o 1 6 2 1372.02 1637.21 112.90 o 2 6 2 27.31 21.92 32.22 o 3 6 2 475.64 464.63 53.34 o 4 6 2 115.71 173.08 50.20 o 5 6 2 5.60 17.94 34.55 o 6 6 2 256.64 221.09 45.48 o 7 6 2 286.36 274.35 51.02 o 8 6 2 5.33 0.50 30.17 o 9 6 2 24.09 8.94 37.96 o -8 7 2 16.99 15.91 46.74 o -7 7 2 80.10 87.04 49.08 o -6 7 2 1.31 -11.76 40.00 o -5 7 2 243.41 249.81 63.55 o -4 7 2 8.31 19.97 38.66 o -3 7 2 4.46 32.16 40.69 o -2 7 2 199.89 256.10 79.60 o -1 7 2 2.09 -0.26 32.61 o 0 7 2 34.42 8.59 35.30 o 1 7 2 151.37 122.19 47.65 o 2 7 2 58.20 45.76 38.12 o 3 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