#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2205601.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_2205601_Fobs loop_ _publ_author_name 'Yue, Guo-Ren' 'Shi, Yu-Zhen' 'Lin, Min' 'Feng, Lei' _publ_section_title ; Bis{2-[3-(cyclohexylammonio)propyliminomethyl]phenolato}dithiocyanatocobalt(II) ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m720 _journal_page_last m721 _journal_volume 61 _journal_year 2005 _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 10.9119 _cell_length_b 7.7972 _cell_length_c 20.7773 _exptl_crystal_F_000 738.00 _reflns_d_resolution_high 0.8401 _[local]_cod_data_source_file su6180Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 167.97 _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 9303.14 2.86 7.32 o 2 0 0 1813.80 2266.75 106.71 o 3 0 0 7932.13 8550.29 203.60 o 4 0 0 60.62 76.87 17.94 o 5 0 0 1745.03 1748.66 99.12 o 6 0 0 6254.98 6875.99 142.37 o 7 0 0 1305.02 1101.37 175.12 o 8 0 0 450.99 489.90 108.05 o 9 0 0 524.95 761.91 143.95 o 10 0 0 397.06 440.07 113.95 o 11 0 0 32.97 63.05 70.19 o 12 0 0 215.70 272.54 98.94 o 1 1 0 910.23 739.64 25.93 o 2 1 0 1320.61 1343.81 121.54 o 3 1 0 4.35 3.73 14.20 o 4 1 0 3501.18 4240.35 164.39 o 5 1 0 266.33 267.02 32.31 o 6 1 0 81.81 88.73 24.38 o 7 1 0 550.05 531.84 80.40 o 8 1 0 0.21 -8.09 35.61 o 9 1 0 3.85 -20.99 34.45 o 10 1 0 332.09 275.25 66.89 o 11 1 0 148.62 218.28 71.22 o 12 1 0 14.96 3.42 58.73 o 0 2 0 21181.95 21076.64 333.45 o 1 2 0 5838.16 5992.14 120.15 o 2 2 0 4630.88 4905.82 80.26 o 3 2 0 257.41 275.54 20.47 o 4 2 0 63.48 88.01 13.70 o 5 2 0 3525.47 3582.16 123.46 o 6 2 0 169.79 183.19 33.01 o 7 2 0 192.58 182.35 35.34 o 8 2 0 519.10 486.74 53.09 o 9 2 0 170.29 127.09 51.45 o 10 2 0 107.41 70.32 47.82 o 11 2 0 354.52 456.63 86.23 o 12 2 0 39.74 46.08 48.02 o 1 3 0 4.82 -1.35 17.90 o 2 3 0 77.02 85.58 19.81 o 3 3 0 12.25 6.73 12.27 o 4 3 0 155.35 163.15 20.98 o 5 3 0 34.36 20.51 14.25 o 6 3 0 113.36 92.21 29.31 o 7 3 0 158.46 123.43 31.12 o 8 3 0 33.36 21.70 30.84 o 9 3 0 67.39 61.77 43.74 o 10 3 0 65.86 93.07 51.71 o 11 3 0 0.32 65.83 53.16 o 12 3 0 0.21 6.52 48.35 o 0 4 0 304.44 324.70 59.83 o 1 4 0 43.81 65.09 26.77 o 2 4 0 101.24 48.66 27.44 o 3 4 0 368.75 366.71 32.93 o 4 4 0 2372.45 2309.62 76.14 o 5 4 0 814.10 773.86 61.02 o 6 4 0 484.58 450.02 50.47 o 7 4 0 242.72 181.72 40.81 o 8 4 0 240.34 214.74 42.68 o 9 4 0 169.60 150.34 40.24 o 10 4 0 179.89 199.63 87.16 o 11 4 0 18.23 30.48 45.84 o 1 5 0 1.33 6.65 22.43 o 2 5 0 703.56 700.20 68.25 o 3 5 0 186.25 138.58 36.75 o 4 5 0 5.74 13.77 20.81 o 5 5 0 184.20 200.43 52.67 o 6 5 0 141.74 86.10 36.87 o 7 5 0 365.02 349.50 50.65 o 8 5 0 19.04 39.33 31.31 o 9 5 0 24.33 61.70 36.58 o 10 5 0 18.10 23.04 44.32 o 0 6 0 2070.09 2416.82 202.18 o 1 6 0 279.15 293.92 57.35 o 2 6 0 360.61 362.32 58.58 o 3 6 0 1249.35 1274.15 100.72 o 4 6 0 136.51 160.60 37.58 o 5 6 0 68.43 58.20 37.46 o 6 6 0 615.09 580.65 67.47 o 7 6 0 142.39 128.73 43.08 o 8 6 0 25.69 20.29 32.53 o 9 6 0 87.85 107.82 42.26 o 1 7 0 30.19 40.20 42.89 o 2 7 0 173.95 194.08 52.85 o 3 7 0 22.22 16.76 39.08 o 4 7 0 91.40 115.79 56.85 o 5 7 0 19.87 -0.81 40.79 o 6 7 0 43.86 67.06 47.47 o 7 7 0 60.15 -0.14 42.83 o 8 7 0 0.93 9.51 48.41 o 0 8 0 3.41 -40.72 69.65 o 1 8 0 144.26 198.98 63.74 o 2 8 0 49.25 76.46 50.40 o 3 8 0 0.86 68.40 71.26 o 4 8 0 127.16 156.50 82.51 o 5 8 0 87.69 87.10 57.41 o 6 8 0 0.53 -18.70 51.42 o 1 9 0 7.38 52.33 64.17 o 2 9 0 4.90 49.78 59.37 o 3 9 0 0.00 57.49 70.51 o -12 1 1 128.01 97.81 66.43 o -11 1 1 255.30 267.26 93.41 o -10 1 1 451.33 444.09 79.14 o -9 1 1 128.23 81.47 72.24 o -8 1 1 460.27 394.40 67.98 o -7 1 1 370.87 383.73 50.41 o -6 1 1 32.14 25.02 21.86 o -5 1 1 1035.29 1036.59 56.91 o -4 1 1 72.45 80.48 21.06 o -3 1 1 517.58 606.39 37.85 o -2 1 1 12245.48 14249.74 411.94 o -1 1 1 7030.31 7656.51 142.43 o 0 1 1 9602.71 8544.20 706.10 o 1 1 1 4844.19 5300.99 110.19 o 2 1 1 1502.59 1955.31 60.63 o 3 1 1 72.06 48.37 15.38 o 4 1 1 613.80 704.55 42.11 o 5 1 1 2319.66 2380.29 100.93 o 6 1 1 1707.85 2065.23 84.68 o 7 1 1 283.72 280.91 38.71 o 8 1 1 831.48 877.57 96.16 o 9 1 1 338.63 411.43 83.67 o 10 1 1 23.93 61.11 44.49 o 11 1 1 187.63 179.39 68.51 o 12 1 1 20.93 8.77 61.00 o -12 2 1 8.19 17.64 43.88 o -11 2 1 1.60 -8.86 41.94 o -10 2 1 4.61 -6.32 40.23 o -9 2 1 171.06 181.04 54.13 o -8 2 1 613.92 600.97 59.81 o -7 2 1 101.59 107.11 32.18 o -6 2 1 792.73 741.03 55.87 o -5 2 1 265.12 279.78 33.82 o -4 2 1 2447.95 2775.17 82.78 o -3 2 1 1434.99 1453.85 43.52 o -2 2 1 3727.76 3486.91 88.58 o -1 2 1 1649.23 1509.28 85.82 o 0 2 1 6045.39 5568.16 430.96 o 1 2 1 5792.06 5411.93 401.58 o 2 2 1 215.76 202.24 18.19 o 3 2 1 48.60 31.04 11.75 o 4 2 1 4598.63 4523.95 153.59 o 5 2 1 13.02 11.00 18.85 o 6 2 1 5.57 12.72 20.33 o 7 2 1 113.19 113.03 31.55 o 8 2 1 166.83 169.67 36.59 o 9 2 1 19.54 38.03 43.00 o 10 2 1 37.75 52.13 45.64 o 11 2 1 0.91 -38.72 38.72 o 12 2 1 13.06 24.11 49.89 o -12 3 1 73.56 68.58 53.35 o -11 3 1 51.59 62.14 50.89 o -10 3 1 84.22 43.45 46.13 o -9 3 1 684.84 853.68 101.08 o -8 3 1 277.11 303.24 47.91 o -7 3 1 492.06 519.61 53.52 o -6 3 1 2079.63 2123.78 97.79 o -5 3 1 161.77 150.43 19.91 o -4 3 1 1910.23 2108.53 64.08 o -3 3 1 3217.82 3275.13 81.09 o -2 3 1 156.01 159.36 26.73 o -1 3 1 159.44 135.08 26.09 o 0 3 1 267.85 276.56 35.45 o 1 3 1 35.82 13.55 16.43 o 2 3 1 88.70 74.59 18.48 o 3 3 1 3290.07 3211.47 78.28 o 4 3 1 1029.27 1042.84 52.36 o 5 3 1 1.61 -5.27 13.93 o 6 3 1 601.88 645.67 56.62 o 7 3 1 1530.08 1445.64 86.52 o 8 3 1 107.30 90.96 34.41 o 9 3 1 329.02 404.09 92.43 o 10 3 1 593.06 584.06 92.01 o 11 3 1 17.45 7.73 47.09 o 12 3 1 124.91 122.85 63.82 o -11 4 1 67.63 70.87 49.19 o -10 4 1 0.60 -28.28 38.65 o -9 4 1 76.97 56.01 35.46 o -8 4 1 359.46 337.97 59.79 o -7 4 1 217.84 217.53 39.54 o -6 4 1 381.40 288.87 41.66 o -5 4 1 309.20 254.75 38.21 o -4 4 1 2076.30 2005.94 73.75 o -3 4 1 769.82 785.75 53.50 o -2 4 1 699.96 722.08 83.85 o -1 4 1 4.61 -14.26 19.95 o 0 4 1 806.54 713.93 133.77 o 1 4 1 906.91 763.61 61.92 o 2 4 1 849.44 897.28 66.79 o 3 4 1 68.20 56.36 19.32 o 4 4 1 906.28 814.58 48.19 o 5 4 1 7.19 -13.44 18.32 o 6 4 1 21.37 -3.68 21.57 o 7 4 1 123.59 149.55 37.04 o 8 4 1 58.58 49.82 31.85 o 9 4 1 52.52 45.09 36.40 o 10 4 1 21.57 -6.29 48.94 o 11 4 1 11.10 -4.13 47.33 o -10 5 1 46.84 55.40 48.38 o -9 5 1 31.20 46.02 35.41 o -8 5 1 168.25 119.29 37.25 o -7 5 1 211.27 215.05 44.00 o -6 5 1 384.64 340.72 48.54 o -5 5 1 1541.10 1537.88 95.04 o -4 5 1 1513.49 1527.09 81.50 o -3 5 1 273.39 265.08 46.55 o -2 5 1 264.36 281.72 47.58 o -1 5 1 446.22 435.31 56.05 o 0 5 1 367.58 348.47 71.62 o 1 5 1 814.86 835.55 74.17 o 2 5 1 2338.18 2346.59 120.04 o 3 5 1 448.94 395.12 44.37 o 4 5 1 530.36 531.88 44.63 o 5 5 1 778.37 704.04 65.97 o 6 5 1 26.61 21.68 26.65 o 7 5 1 3.09 -12.53 25.95 o 8 5 1 249.99 249.10 54.57 o 9 5 1 89.00 36.07 35.43 o 10 5 1 27.73 -14.87 43.33 o -9 6 1 16.24 -4.31 35.71 o -8 6 1 0.32 8.77 36.01 o -7 6 1 16.75 58.90 35.84 o -6 6 1 0.30 -1.93 37.02 o -5 6 1 136.92 115.67 46.79 o -4 6 1 10.73 26.32 29.01 o -3 6 1 6.05 10.32 33.90 o -2 6 1 15.53 35.10 35.68 o -1 6 1 17.35 20.68 31.11 o 0 6 1 61.86 48.13 36.08 o 1 6 1 16.51 -11.25 35.01 o 2 6 1 399.17 315.90 56.08 o 3 6 1 117.07 73.56 40.02 o 4 6 1 6.61 3.93 32.42 o 5 6 1 29.97 36.82 37.71 o 6 6 1 8.44 37.31 32.54 o 7 6 1 28.84 21.94 33.33 o 8 6 1 0.09 9.46 34.42 o 9 6 1 7.00 21.06 39.12 o -8 7 1 21.17 -4.82 46.28 o -7 7 1 60.03 34.09 48.55 o -6 7 1 27.76 55.37 47.48 o -5 7 1 37.99 29.30 47.97 o -4 7 1 1.88 30.81 44.03 o -3 7 1 17.25 24.10 42.62 o -2 7 1 233.57 215.37 55.61 o -1 7 1 194.26 268.66 66.89 o 0 7 1 58.10 83.04 41.93 o 1 7 1 234.60 195.43 54.65 o 2 7 1 327.72 355.24 66.71 o 3 7 1 85.24 67.13 45.57 o 4 7 1 54.13 63.13 50.54 o 5 7 1 91.27 32.73 75.10 o 6 7 1 50.18 9.15 45.40 o 7 7 1 25.40 5.80 47.74 o 8 7 1 17.52 -22.96 40.25 o -6 8 1 11.26 1.62 55.62 o -5 8 1 1.86 -13.56 45.44 o -4 8 1 23.32 14.93 49.86 o -3 8 1 3.43 6.25 69.65 o -2 8 1 50.78 18.28 47.80 o -1 8 1 4.23 11.86 42.14 o 0 8 1 28.99 64.66 52.92 o 1 8 1 62.22 58.21 51.20 o 2 8 1 0.30 1.45 47.48 o 3 8 1 3.49 28.22 50.88 o 4 8 1 39.44 35.13 57.64 o 5 8 1 26.23 35.63 55.88 o 6 8 1 6.98 7.88 50.24 o -3 9 1 65.74 152.52 103.95 o -2 9 1 0.27 -1.05 54.66 o -1 9 1 4.49 -10.47 51.84 o 0 9 1 112.56 129.04 64.44 o 1 9 1 20.56 54.37 62.66 o 2 9 1 1.71 72.12 62.20 o 3 9 1 59.32 91.45 72.90 o -12 0 2 631.06 567.06 130.02 o -11 0 2 42.13 51.97 70.37 o -10 0 2 402.17 371.85 102.87 o -9 0 2 1045.07 1370.22 180.39 o -8 0 2 138.46 201.46 86.80 o -7 0 2 88.53 90.05 24.85 o -6 0 2 89.97 54.70 23.20 o -5 0 2 209.09 189.57 27.38 o -4 0 2 5.73 -13.88 15.63 o -3 0 2 28213.77 33049.71 484.99 o -2 0 2 8218.96 9300.18 408.28 o -1 0 2 291.35 279.69 27.50 o 0 0 2 12350.36 5.36 9.29 o 1 0 2 6014.62 7795.55 144.49 o 2 0 2 22402.16 24888.87 307.19 o 3 0 2 403.72 427.72 31.16 o 4 0 2 6748.24 7732.72 144.77 o 5 0 2 64.13 78.49 24.32 o 6 0 2 3078.32 3127.63 97.98 o 7 0 2 3070.80 3788.12 261.29 o 8 0 2 37.50 40.90 60.01 o 9 0 2 446.88 561.16 141.99 o 10 0 2 74.95 78.94 68.76 o 11 0 2 19.25 8.93 72.33 o 12 0 2 11.28 60.55 70.19 o -12 1 2 1.69 53.86 56.44 o -11 1 2 62.01 88.87 52.59 o -10 1 2 10.27 14.11 40.18 o -9 1 2 242.98 276.52 63.05 o -8 1 2 347.48 359.37 62.93 o -7 1 2 9.49 -17.51 20.94 o -6 1 2 91.81 74.13 25.68 o -5 1 2 1601.05 1697.65 71.26 o -4 1 2 6697.11 9081.13 531.28 o -3 1 2 3878.61 4799.58 251.39 o -2 1 2 20822.59 23467.73 672.08 o -1 1 2 650.33 598.25 24.64 o 0 1 2 4597.38 4168.56 63.76 o 1 1 2 3247.14 2988.96 220.77 o 2 1 2 2697.08 3164.20 143.51 o 3 1 2 589.74 589.21 26.78 o 4 1 2 686.99 738.26 30.60 o 5 1 2 169.74 150.42 24.77 o 6 1 2 266.60 280.97 34.78 o 7 1 2 15.16 10.86 23.94 o 8 1 2 1.25 3.44 37.51 o 9 1 2 282.92 229.23 62.33 o 10 1 2 90.47 103.48 53.22 o 11 1 2 87.43 109.64 57.34 o 12 1 2 18.21 24.78 68.51 o -12 2 2 13.07 14.90 44.17 o -11 2 2 292.35 265.55 67.70 o -10 2 2 168.48 214.32 61.95 o -9 2 2 48.37 32.20 41.47 o -8 2 2 406.12 492.56 54.79 o -7 2 2 1511.04 1764.61 122.97 o -6 2 2 306.47 263.88 36.19 o -5 2 2 1419.60 1552.95 40.92 o -4 2 2 4650.11 4780.20 114.97 o -3 2 2 75.52 74.80 14.58 o -2 2 2 4271.18 4377.20 85.86 o -1 2 2 8265.38 8188.68 184.67 o 0 2 2 1297.54 915.19 49.76 o 1 2 2 26.27 25.13 13.30 o 2 2 2 7416.29 7546.22 105.13 o 3 2 2 480.01 502.02 29.70 o 4 2 2 98.57 111.42 20.98 o 5 2 2 1956.16 1890.74 45.67 o 6 2 2 927.77 945.17 105.32 o 7 2 2 464.50 452.40 49.42 o 8 2 2 976.82 1090.97 76.32 o 9 2 2 266.95 310.37 88.59 o 10 2 2 157.44 107.28 50.76 o 11 2 2 103.04 87.25 56.65 o 12 2 2 162.06 131.62 59.25 o -12 3 2 2.30 -11.40 43.41 o -11 3 2 4.77 -15.31 44.84 o -10 3 2 28.10 16.37 44.99 o -9 3 2 1.16 0.94 38.75 o -8 3 2 257.76 248.36 44.63 o -7 3 2 199.97 195.49 37.61 o -6 3 2 3.68 9.27 20.50 o -5 3 2 1018.48 1055.05 46.15 o -4 3 2 183.86 212.94 22.88 o -3 3 2 158.62 177.98 21.44 o -2 3 2 532.99 489.76 49.92 o -1 3 2 43.76 38.40 31.08 o 0 3 2 11.47 17.50 26.79 o 1 3 2 287.50 251.09 32.42 o 2 3 2 764.40 725.14 38.09 o 3 3 2 20.58 14.83 12.88 o 4 3 2 83.68 179.88 71.52 o 5 3 2 12.03 22.35 14.76 o 6 3 2 175.08 160.15 34.00 o 7 3 2 27.16 12.41 25.75 o 8 3 2 0.10 -5.17 25.13 o 9 3 2 39.51 17.19 38.73 o 10 3 2 12.75 -1.84 45.80 o 11 3 2 13.76 27.74 50.01 o 12 3 2 16.35 -4.46 48.86 o -11 4 2 27.30 5.21 44.25 o -10 4 2 214.75 151.48 58.40 o -9 4 2 169.87 181.70 45.51 o -8 4 2 235.15 144.12 37.02 o -7 4 2 566.94 569.42 102.62 o -6 4 2 1082.37 1052.45 74.35 o -5 4 2 441.18 384.96 34.39 o -4 4 2 1971.78 2036.96 75.21 o -3 4 2 1118.17 1300.40 121.98 o -2 4 2 10.58 -9.79 22.88 o -1 4 2 5.79 -14.50 19.99 o 0 4 2 1320.68 1310.45 81.90 o 1 4 2 611.96 582.19 55.37 o 2 4 2 2071.70 2127.48 99.39 o 3 4 2 1271.92 1284.06 66.48 o 4 4 2 896.31 911.70 49.51 o 5 4 2 981.27 796.78 63.45 o 6 4 2 49.52 53.93 28.56 o 7 4 2 3.77 17.27 25.42 o 8 4 2 156.22 173.43 40.02 o 9 4 2 126.37 147.21 43.58 o 10 4 2 141.01 106.05 57.64 o 11 4 2 119.76 108.36 64.64 o -10 5 2 56.19 46.72 46.74 o -9 5 2 1.05 1.01 31.45 o -8 5 2 0.17 10.06 30.28 o -7 5 2 160.44 149.75 38.13 o -6 5 2 92.42 107.68 33.13 o -5 5 2 1801.46 1855.39 123.66 o -4 5 2 44.05 40.81 26.16 o -3 5 2 114.97 132.47 36.67 o -2 5 2 1084.51 1024.73 111.98 o -1 5 2 4.15 -10.37 26.64 o 0 5 2 136.63 122.03 43.58 o 1 5 2 261.57 244.29 44.28 o 2 5 2 9.26 1.90 30.03 o 3 5 2 69.13 63.69 26.37 o 4 5 2 90.32 77.91 25.86 o 5 5 2 48.08 56.21 27.62 o 6 5 2 138.68 127.86 37.93 o 7 5 2 43.55 27.77 30.99 o 8 5 2 52.02 65.65 33.96 o 9 5 2 22.59 62.91 35.54 o 10 5 2 18.92 34.14 47.40 o -9 6 2 75.35 64.08 42.80 o -8 6 2 149.86 98.05 39.36 o -7 6 2 25.30 -2.60 29.15 o -6 6 2 209.20 250.30 58.25 o -5 6 2 387.73 359.03 65.72 o -4 6 2 303.82 346.44 58.99 o -3 6 2 127.62 132.06 45.12 o -2 6 2 525.54 552.16 71.92 o -1 6 2 282.81 321.57 100.73 o 0 6 2 1128.12 1202.66 142.61 o 1 6 2 1459.23 1717.40 118.43 o 2 6 2 30.14 23.00 33.80 o 3 6 2 509.01 487.39 55.95 o 4 6 2 117.59 181.56 52.66 o 5 6 2 8.27 18.82 36.24 o 6 6 2 262.91 231.92 47.71 o 7 6 2 291.54 287.79 53.52 o 8 6 2 2.82 0.52 31.65 o 9 6 2 20.50 9.37 39.82 o -8 7 2 21.02 16.69 49.03 o -7 7 2 88.89 91.31 51.48 o -6 7 2 1.63 -12.33 41.96 o -5 7 2 269.21 262.05 66.66 o -4 7 2 9.36 20.95 40.56 o -3 7 2 5.32 33.74 42.68 o -2 7 2 216.06 268.65 83.50 o -1 7 2 2.55 -0.27 34.20 o 0 7 2 35.78 9.01 37.03 o 1 7 2 165.01 128.17 49.99 o 2 7 2 64.12 48.00 39.98 o 3 7 2 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