#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/43/2014354.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_2014354_Fobs loop_ _publ_author_name 'Curtis, Neil F.' 'Flood, Kelly' 'Robinson, Ward T.' _publ_section_title ; A cobalt(III) compound of a 13-membered cyclic tetraamine: trans-(12,12-dimethyl-1,4,7,10-tetraazacyclotetradecane)diisothiocyanatocobalt(III) tetraisothiocyanatozinc(II) ethanol solvate ; _journal_coeditor_code HJ1078 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m78 _journal_page_last m80 _journal_volume 62 _journal_year 2006 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 70.511 _cell_angle_beta 82.199 _cell_angle_gamma 71.989 _cell_length_a 9.9776 _cell_length_b 14.0647 _cell_length_c 19.5864 _exptl_crystal_F_000 1164.00 _reflns_d_resolution_high 0.6659 _[local]_cod_data_source_file hj1078Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' coco_0m in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 236.06 _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 1 0 0 239.75 261.72 2.86 o 2 0 0 15401.39 15970.60 143.89 o 3 0 0 35114.57 36520.76 367.62 o 4 0 0 1650.37 1670.96 17.40 o 5 0 0 3007.09 3234.29 33.06 o 6 0 0 29.66 47.22 3.12 o 7 0 0 3587.20 3814.97 54.61 o 8 0 0 1125.82 1141.38 16.87 o 9 0 0 1248.28 1272.86 24.21 o 10 0 0 4.34 3.24 6.09 o 11 0 0 1652.48 1666.24 63.72 o 12 0 0 0.90 -8.34 11.31 o 13 0 0 98.44 90.52 15.48 o -13 1 0 135.62 136.97 19.06 o -12 1 0 308.62 312.64 23.82 o -11 1 0 123.04 133.39 16.08 o -10 1 0 421.87 486.64 19.25 o -9 1 0 316.57 303.54 10.12 o -8 1 0 184.52 183.14 5.47 o -7 1 0 2087.94 2175.23 26.50 o -6 1 0 24.04 26.89 1.97 o -5 1 0 59.25 80.94 3.15 o -4 1 0 2151.48 2362.39 23.38 o -3 1 0 7033.31 7092.55 65.29 o -2 1 0 30.59 44.43 1.17 o -1 1 0 26486.66 28195.85 513.32 o 0 1 0 133.93 103.16 3.54 o 1 1 0 986.58 1047.73 11.20 o 2 1 0 7589.35 8285.37 105.30 o 3 1 0 9756.37 10410.55 101.94 o 4 1 0 25442.43 26537.96 236.47 o 5 1 0 879.70 919.75 10.21 o 6 1 0 14162.63 14408.89 151.05 o 7 1 0 9560.23 10026.87 99.96 o 8 1 0 1251.55 1280.75 18.44 o 9 1 0 673.96 680.23 15.03 o 10 1 0 31.18 24.70 7.44 o 11 1 0 3014.63 3071.05 106.60 o 12 1 0 554.74 534.77 29.78 o 13 1 0 59.86 66.10 14.29 o -13 2 0 265.45 303.11 26.20 o -12 2 0 194.36 194.14 20.25 o -11 2 0 268.62 248.33 21.44 o -10 2 0 3698.42 3686.95 92.29 o -9 2 0 26.20 33.26 5.39 o -8 2 0 36.31 32.54 3.72 o -7 2 0 4133.13 4041.71 44.06 o -6 2 0 1549.63 1588.39 16.33 o -5 2 0 2384.88 2322.43 22.02 o -4 2 0 13701.77 13578.80 123.55 o -3 2 0 5376.86 6083.98 58.10 o -2 2 0 6.49 15.58 0.86 o -1 2 0 753.28 872.48 9.70 o 0 2 0 608.44 630.48 6.97 o 1 2 0 20976.55 22094.28 230.86 o 2 2 0 15151.98 15407.71 150.54 o 3 2 0 3184.71 3263.89 31.91 o 4 2 0 5540.62 5844.52 54.59 o 5 2 0 4194.56 4393.29 43.48 o 6 2 0 107.02 84.39 2.61 o 7 2 0 4.62 2.47 2.20 o 8 2 0 3949.98 4027.35 47.06 o 9 2 0 98.50 99.52 5.35 o 10 2 0 906.20 888.65 27.27 o 11 2 0 100.18 88.65 16.38 o 12 2 0 180.16 162.57 17.27 o 13 2 0 21.78 16.08 11.31 o 14 2 0 537.24 574.67 35.14 o -12 3 0 1192.65 1317.87 56.57 o -11 3 0 5.95 -2.98 10.12 o -10 3 0 1.50 3.57 9.53 o -9 3 0 105.79 97.35 9.24 o -8 3 0 841.02 835.13 17.40 o -7 3 0 740.39 753.42 10.98 o -6 3 0 7685.36 7529.03 79.81 o -5 3 0 38.88 35.42 1.67 o -4 3 0 2335.89 2608.10 26.90 o -3 3 0 16581.53 16729.09 178.12 o -2 3 0 522.68 544.67 5.99 o -1 3 0 11091.19 12123.29 129.06 o 0 3 0 21487.73 22165.02 233.86 o 1 3 0 1080.13 1045.87 10.70 o 2 3 0 10.17 27.59 2.46 o 3 3 0 68.81 92.58 2.14 o 4 3 0 3516.89 3944.47 41.32 o 5 3 0 41666.34 42839.27 511.72 o 6 3 0 4734.28 4628.53 49.71 o 7 3 0 10242.61 10332.11 167.38 o 8 3 0 2251.41 2291.28 25.90 o 9 3 0 1929.29 1891.93 29.20 o 10 3 0 805.03 819.07 20.44 o 11 3 0 92.83 56.07 8.99 o 12 3 0 114.24 89.92 14.29 o 13 3 0 344.68 345.40 25.61 o 14 3 0 131.40 96.47 16.08 o -12 4 0 503.05 547.27 33.35 o -11 4 0 399.80 396.01 27.39 o -10 4 0 42.93 51.21 11.91 o -9 4 0 121.20 119.93 13.40 o -8 4 0 1781.98 1763.75 31.90 o -7 4 0 394.72 435.97 10.14 o -6 4 0 1710.05 1676.65 19.45 o -5 4 0 17.84 18.66 1.80 o -4 4 0 2641.27 2787.13 34.00 o -3 4 0 5.61 2.23 1.16 o -2 4 0 59.89 52.34 1.82 o -1 4 0 2207.48 2481.21 26.72 o 0 4 0 5147.28 5069.88 53.32 o 1 4 0 209.57 204.61 3.00 o 2 4 0 10484.14 10294.88 115.47 o 3 4 0 10015.95 10269.36 102.30 o 4 4 0 20285.42 20658.00 210.84 o 5 4 0 682.69 606.32 8.65 o 6 4 0 5786.83 5796.78 60.19 o 7 4 0 244.87 242.76 4.52 o 8 4 0 4062.82 3950.39 52.08 o 9 4 0 2185.52 2084.92 31.78 o 10 4 0 947.10 879.90 27.59 o 11 4 0 8099.44 8294.26 361.48 o 12 4 0 126.88 104.81 14.29 o 13 4 0 259.42 225.10 20.25 o 14 4 0 1201.29 1157.67 51.81 o -12 5 0 683.47 780.12 41.09 o -11 5 0 645.15 609.21 33.94 o -10 5 0 2188.90 2290.93 83.37 o -9 5 0 1448.51 1398.85 54.79 o -8 5 0 90.33 76.87 8.20 o -7 5 0 148.86 143.34 5.53 o -6 5 0 2382.70 2272.75 24.67 o -5 5 0 1106.99 1166.71 17.73 o -4 5 0 3928.37 3627.69 39.86 o -3 5 0 259.75 268.98 4.35 o -2 5 0 14.99 13.56 1.37 o -1 5 0 2030.68 2080.28 22.85 o 0 5 0 6950.93 7554.36 79.21 o 1 5 0 3344.94 3617.18 35.85 o 2 5 0 14495.89 15157.93 154.78 o 3 5 0 5707.23 6230.11 62.05 o 4 5 0 8.16 13.08 1.32 o 5 5 0 3779.39 3679.86 40.54 o 6 5 0 6982.26 6759.88 75.64 o 7 5 0 943.80 939.52 11.48 o 8 5 0 1641.07 1699.38 20.48 o 9 5 0 114.57 144.56 11.09 o 10 5 0 3212.01 3079.84 62.50 o 11 5 0 83.71 85.20 9.05 o 12 5 0 288.80 265.60 20.84 o 13 5 0 21.94 22.63 11.91 o 14 5 0 279.46 255.47 23.82 o -11 6 0 340.32 334.08 26.80 o -10 6 0 834.26 837.88 39.30 o -9 6 0 70.87 63.12 11.91 o -8 6 0 319.34 332.19 15.69 o -7 6 0 538.85 560.13 11.44 o -6 6 0 162.37 163.63 4.91 o -5 6 0 503.15 508.44 7.92 o -4 6 0 796.09 769.39 10.86 o -3 6 0 186.06 203.25 3.99 o -2 6 0 1658.96 1656.23 19.04 o -1 6 0 94.91 111.40 3.27 o 0 6 0 11.83 36.92 2.36 o 1 6 0 2172.63 2228.41 22.64 o 2 6 0 288.81 319.51 4.43 o 3 6 0 257.89 308.93 6.09 o 4 6 0 23809.54 24822.18 261.41 o 5 6 0 1321.04 1208.96 15.32 o 6 6 0 7215.23 6759.91 77.22 o 7 6 0 9340.83 9138.19 95.26 o 8 6 0 1824.42 1905.38 22.62 o 9 6 0 2746.35 2465.43 47.28 o 10 6 0 318.87 333.07 13.00 o 11 6 0 79.23 61.57 8.81 o 12 6 0 329.49 328.13 22.03 o 13 6 0 190.17 217.36 20.84 o 14 6 0 44.62 35.14 13.70 o -11 7 0 155.67 150.07 19.65 o -10 7 0 444.32 499.63 29.78 o -9 7 0 320.08 291.20 22.63 o -8 7 0 5899.18 5479.29 179.84 o -7 7 0 575.67 573.81 13.56 o -6 7 0 4827.40 4839.53 87.64 o -5 7 0 1512.94 1584.00 20.70 o -4 7 0 715.58 703.87 9.66 o -3 7 0 99.79 113.55 4.02 o -2 7 0 203.30 185.52 4.27 o -1 7 0 458.08 489.23 8.95 o 0 7 0 2.77 8.79 1.54 o 1 7 0 453.38 523.25 7.11 o 2 7 0 202.69 173.15 3.46 o 3 7 0 1493.28 1562.42 24.49 o 4 7 0 3865.84 3820.71 44.15 o 5 7 0 224.86 207.30 4.44 o 6 7 0 3.05 6.56 1.99 o 7 7 0 599.26 584.21 10.98 o 8 7 0 621.32 667.29 10.57 o 9 7 0 380.13 401.79 10.92 o 10 7 0 2272.81 2195.86 46.42 o 11 7 0 3082.38 3064.00 77.87 o 12 7 0 24.02 22.03 7.16 o 13 7 0 155.22 168.53 18.46 o 14 7 0 18.87 22.63 11.91 o -10 8 0 554.33 537.15 31.56 o -9 8 0 2209.55 2273.06 83.97 o -8 8 0 109.72 112.55 14.89 o -7 8 0 1219.93 1250.80 36.52 o -6 8 0 623.03 618.60 13.66 o -5 8 0 366.29 372.32 8.57 o -4 8 0 5944.51 5844.39 63.03 o -3 8 0 464.50 429.62 7.38 o -2 8 0 4042.82 4007.39 43.30 o -1 8 0 5905.76 5826.15 62.01 o 0 8 0 0.39 3.64 1.59 o 1 8 0 2030.92 2192.13 25.23 o 2 8 0 4500.71 4039.44 49.05 o 3 8 0 353.67 318.14 5.26 o 4 8 0 1549.70 1512.55 21.13 o 5 8 0 254.47 319.40 5.81 o 6 8 0 52.20 57.10 2.79 o 7 8 0 4854.46 4955.56 57.62 o 8 8 0 288.64 306.86 8.18 o 9 8 0 628.02 645.97 24.39 o 10 8 0 1504.20 1529.87 57.17 o 11 8 0 1235.98 1254.74 50.02 o 12 8 0 192.93 222.72 19.65 o 13 8 0 413.23 443.06 27.99 o 14 8 0 351.76 319.19 24.42 o -10 9 0 1137.01 1244.02 54.79 o -9 9 0 749.21 750.94 38.11 o -8 9 0 134.15 119.70 15.48 o -7 9 0 453.82 431.15 25.01 o -6 9 0 302.59 315.53 10.40 o -5 9 0 1124.98 1061.25 26.99 o -4 9 0 1109.28 1050.93 20.27 o -3 9 0 5231.00 5341.31 57.44 o -2 9 0 7332.46 7185.74 76.37 o -1 9 0 723.86 779.59 10.14 o 0 9 0 3081.78 2900.44 33.42 o 1 9 0 1731.20 1693.37 21.99 o 2 9 0 4083.27 3987.39 49.98 o 3 9 0 631.07 611.01 8.59 o 4 9 0 8.48 12.01 2.26 o 5 9 0 3244.87 3262.56 38.59 o 6 9 0 877.49 819.29 11.74 o 7 9 0 1130.16 1084.63 17.45 o 8 9 0 1431.44 1500.27 28.88 o 9 9 0 952.44 959.91 27.78 o 10 9 0 44.12 47.64 10.12 o 11 9 0 396.38 363.86 22.63 o 12 9 0 937.67 959.96 42.28 o 13 9 0 413.24 390.66 26.20 o 14 9 0 1009.92 1055.24 48.24 o -9 10 0 4.91 5.36 11.91 o -8 10 0 2043.25 2085.48 78.01 o -7 10 0 302.12 319.19 23.22 o -6 10 0 58.20 45.90 6.11 o -5 10 0 6.70 14.33 5.72 o -4 10 0 57.52 67.98 4.95 o -3 10 0 1412.39 1370.25 21.82 o -2 10 0 6.47 4.24 2.52 o -1 10 0 2577.70 2506.08 28.15 o 0 10 0 675.66 668.81 9.15 o 1 10 0 5014.36 5014.05 61.13 o 2 10 0 314.66 305.49 6.28 o 3 10 0 1529.12 1495.82 20.64 o 4 10 0 19.25 10.93 2.59 o 5 10 0 85.15 69.54 3.17 o 6 10 0 1785.78 1684.41 27.11 o 7 10 0 78.03 86.43 5.42 o 8 10 0 10.98 18.46 5.90 o 9 10 0 270.18 243.34 13.59 o 10 10 0 622.31 549.66 27.99 o 11 10 0 138.44 117.32 14.29 o 12 10 0 124.41 138.16 16.67 o 13 10 0 0.82 6.55 11.91 o -9 11 0 318.25 304.90 25.01 o -8 11 0 637.04 614.57 33.35 o -7 11 0 123.84 138.16 17.27 o -6 11 0 134.39 136.37 16.08 o -5 11 0 1113.97 1126.36 21.34 o -4 11 0 2941.00 2913.17 49.01 o -3 11 0 658.43 657.94 14.23 o -2 11 0 7368.28 7219.43 100.27 o -1 11 0 774.30 810.99 14.16 o 0 11 0 183.18 170.51 4.78 o 1 11 0 71.38 102.74 3.87 o 2 11 0 453.14 446.33 8.32 o 3 11 0 3884.15 3865.97 47.84 o 4 11 0 2.33 10.84 3.06 o 5 11 0 3.75 5.26 3.19 o 6 11 0 634.38 578.27 24.33 o 7 11 0 843.93 843.19 32.86 o 8 11 0 126.43 118.98 10.43 o 9 11 0 992.74 946.71 29.02 o 10 11 0 48.14 53.00 11.91 o 11 11 0 68.96 73.25 12.51 o 12 11 0 64.60 72.06 13.10 o 13 11 0 154.09 192.35 20.84 o -8 12 0 16.40 2.38 12.51 o -7 12 0 838.45 887.31 27.02 o -6 12 0 313.00 304.47 14.88 o -5 12 0 648.39 594.97 13.81 o -4 12 0 89.58 89.34 6.82 o -3 12 0 188.82 189.69 7.97 o -2 12 0 563.68 488.85 11.80 o -1 12 0 35.70 30.01 4.12 o 0 12 0 2934.45 2824.70 46.83 o 1 12 0 2948.36 2847.54 41.36 o 2 12 0 3250.31 3234.79 46.50 o 3 12 0 1900.03 1796.13 29.60 o 4 12 0 97.34 93.50 11.31 o 5 12 0 90.35 82.73 8.20 o 6 12 0 216.86 206.83 10.76 o 7 12 0 420.53 413.61 16.42 o 8 12 0 10.21 18.71 6.94 o 9 12 0 594.09 573.48 29.18 o 10 12 0 215.43 193.54 17.87 o 11 12 0 1521.33 1608.47 62.53 o 12 12 0 11.71 22.63 12.51 o 13 12 0 872.07 923.64 42.88 o -7 13 0 46.82 50.62 13.70 o -6 13 0 35.42 41.21 9.89 o -5 13 0 21.51 7.44 5.86 o -4 13 0 17.15 16.36 5.44 o -3 13 0 888.70 918.77 21.35 o -2 13 0 2129.59 2252.14 38.76 o -1 13 0 3129.80 3116.85 51.72 o 0 13 0 955.75 966.30 18.77 o 1 13 0 1865.24 1929.78 33.37 o 2 13 0 919.81 882.57 17.38 o 3 13 0 115.49 116.02 6.03 o 4 13 0 23.24 19.51 6.01 o 5 13 0 29.10 50.02 10.72 o 6 13 0 1530.36 1444.73 38.74 o 7 13 0 152.29 163.02 18.16 o 8 13 0 12.99 10.99 8.30 o 9 13 0 69.41 83.37 13.70 o 10 13 0 473.49 452.59 26.20 o 11 13 0 5.47 8.34 11.31 o 12 13 0 104.89 126.84 16.67 o 13 13 0 125.98 160.79 19.65 o -6 14 0 53.10 84.56 15.48 o -5 14 0 751.27 752.73 38.11 o -4 14 0 138.91 148.84 12.19 o -3 14 0 536.84 543.05 18.82 o -2 14 0 84.97 91.53 6.72 o -1 14 0 161.71 148.12 7.59 o 0 14 0 107.12 138.48 7.74 o 1 14 0 798.90 803.09 16.71 o 2 14 0 331.38 398.30 11.00 o 3 14 0 3686.79 3872.68 73.71 o 4 14 0 1153.15 1174.35 47.05 o 5 14 0 699.22 709.25 33.94 o 6 14 0 663.63 609.50 21.68 o 7 14 0 95.21 87.98 10.16 o 8 14 0 401.64 400.18 25.01 o 9 14 0 72.77 82.78 14.29 o 10 14 0 21.77 26.20 11.31 o 11 14 0 6.13 6.55 10.72 o 12 14 0 2.11 5.36 11.31 o -5 15 0 86.40 101.83 17.27 o -4 15 0 186.17 180.44 21.44 o -3 15 0 456.26 440.08 27.39 o -2 15 0 204.26 221.53 19.65 o -1 15 0 853.69 867.91 25.10 o 0 15 0 400.01 409.47 14.21 o 1 15 0 1052.51 1048.56 23.56 o 2 15 0 197.56 188.87 9.78 o 3 15 0 40.85 55.01 6.11 o 4 15 0 3.95 4.17 10.12 o 5 15 0 434.28 462.12 26.80 o 6 15 0 1660.74 1656.34 44.84 o 7 15 0 1401.20 1376.23 54.79 o 8 15 0 536.21 488.91 28.58 o 9 15 0 974.39 949.24 42.88 o 10 15 0 0.70 1.79 10.72 o 11 15 0 94.92 83.37 14.89 o 12 15 0 147.11 181.04 22.03 o -4 16 0 351.66 341.82 25.61 o -3 16 0 9.54 10.12 13.10 o -2 16 0 626.72 684.84 34.54 o -1 16 0 1132.07 1164.22 48.83 o 0 16 0 118.76 103.62 15.48 o 1 16 0 237.12 266.19 21.44 o 2 16 0 428.49 470.91 20.34 o 3 16 0 318.17 340.43 16.78 o 4 16 0 648.06 619.93 32.16 o 5 16 0 921.42 941.50 42.88 o 6 16 0 1106.85 1090.98 47.05 o 7 16 0 16.57 17.27 11.31 o 8 16 0 665.40 730.69 37.52 o 9 16 0 39.44 32.16 13.70 o 10 16 0 28.94 33.94 13.10 o 11 16 0 3.48 10.72 11.91 o -3 17 0 11.04 17.87 14.29 o -2 17 0 5.09 -1.19 13.10 o -1 17 0 30.78 50.02 14.29 o 0 17 0 177.01 197.11 19.65 o 1 17 0 9.34 7.15 12.51 o 2 17 0 1577.23 1672.79 63.72 o 3 17 0 8.15 15.48 14.29 o 4 17 0 473.68 532.39 36.33 o 5 17 0 375.29 426.98 29.18 o 6 17 0 140.20 119.10 16.67 o 7 17 0 224.84 249.52 23.82 o 8 17 0 162.97 201.88 20.84 o 9 17 0 270.53 322.77 25.01 o 10 17 0 81.38 87.54 16.67 o -2 18 0 25.77 -18.46 18.46 o -1 18 0 1019.90 1085.62 52.40 o 0 18 0 43.61 8.34 17.87 o 1 18 0 219.76 232.84 27.39 o 7 18 0 16.94 -20.84 20.84 o 8 18 0 1124.22 1086.21 55.38 o 9 18 0 198.16 219.15 28.58 o -3 -18 1 178.30 204.26 26.20 o -2 -18 1 16.15 15.48 17.27 o -1 -18 1 166.70 186.99 20.84 o 0 -18 1 26.29 17.27 15.48 o 1 -18 1 454.59 509.16 33.35 o -9 -17 1 60.60 75.63 22.63 o -8 -17 1 32.75 64.91 20.25 o -7 -17 1 224.64 258.45 29.18 o -6 -17 1 202.58 201.28 23.82 o -3 -17 1 103.61 87.54 14.29 o -2 -17 1 28.64 11.91 11.31 o -1 -17 1 1116.24 1249.98 51.81 o 0 -17 1 141.79 161.98 18.46 o 1 -17 1 557.20 571.69 31.56 o 2 -17 1 210.75 245.35 23.82 o 3 -17 1 563.70 553.82 32.16 o -11 -16 1 190.82 261.43 28.58 o -10 -16 1 138.38 123.87 16.67 o -9 -16 1 52.59 50.62 14.29 o -8 -16 1 127.80 111.96 16.08 o -7 -16 1 415.55 421.62 27.99 o -6 -16 1 1117.48 1073.98 34.24 o -5 -16 1 140.00 166.74 20.25 o -4 -16 1 2.17 1.19 13.10 o -3 -16 1 277.60 268.63 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