#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/00/2200099.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_2200099_Fobs loop_ _publ_author_name 'Ondru\N-ethyl-N-phenyldithiocarbamato-S,S')cobalt(III) ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m172 _journal_page_last m173 _journal_volume 57 _journal_year 2001 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 105.140 _cell_angle_beta 103.090 _cell_angle_gamma 92.300 _cell_length_a 10.1930 _cell_length_b 11.1590 _cell_length_c 14.2530 _exptl_crystal_F_000 672.00 _reflns_d_resolution_high 0.7679 _[local]_cod_data_source_file bt6007Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ep in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 224.48 _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 4383.75 5036.18 140.87 o 2 0 0 15.97 -4.45 14.87 o 4 0 0 178.96 171.49 22.55 o 5 0 0 162.36 183.33 27.27 o 6 0 0 1850.16 1829.70 57.34 o 7 0 0 910.03 943.48 45.37 o 8 0 0 5.57 62.14 71.70 o -8 1 0 92.57 43.69 35.96 o -7 1 0 1447.92 1528.75 53.09 o -5 1 0 2.41 2.41 23.92 o -4 1 0 392.57 512.12 27.26 o -3 1 0 1011.10 1209.61 36.48 o -1 1 0 1960.57 2329.73 28.94 o 0 1 0 5590.66 5677.40 80.41 o 1 1 0 1341.35 1213.77 18.40 o 2 1 0 2871.58 2861.76 54.65 o 3 1 0 241.21 230.90 23.22 o 4 1 0 292.70 313.14 26.19 o 5 1 0 2317.97 2474.28 61.99 o 7 1 0 1134.73 1211.30 50.05 o 8 1 0 245.15 181.48 37.80 o -8 2 0 792.02 716.89 45.15 o -7 2 0 105.80 141.79 32.16 o -6 2 0 1510.87 1560.78 50.52 o -5 2 0 6.95 23.65 24.66 o -4 2 0 22.47 -0.01 20.59 o -3 2 0 3827.51 4615.67 83.54 o -2 2 0 8050.94 9050.27 133.07 o -1 2 0 3780.09 4333.02 73.25 o 0 2 0 653.20 610.75 30.40 o 1 2 0 3231.55 2929.02 116.77 o 2 2 0 6132.72 5487.25 93.03 o 3 2 0 54.07 34.65 20.95 o 4 2 0 2735.21 2722.38 61.24 o 5 2 0 3885.45 3908.21 84.10 o 8 2 0 74.04 57.02 37.85 o -8 3 0 34.55 46.22 34.99 o -7 3 0 1432.16 1378.20 52.79 o -5 3 0 278.36 293.98 30.24 o -4 3 0 686.05 747.46 34.61 o -3 3 0 1978.92 2360.87 52.22 o -2 3 0 59.77 82.07 19.87 o -1 3 0 729.35 777.64 22.35 o 0 3 0 149.87 108.02 14.26 o 1 3 0 1545.51 1506.26 73.22 o 2 3 0 647.50 598.04 29.05 o 3 3 0 1442.42 1306.43 41.91 o 4 3 0 949.57 1036.16 40.33 o 5 3 0 182.69 228.20 32.79 o 7 3 0 700.91 669.73 46.90 o 8 3 0 292.82 266.50 42.15 o -8 4 0 139.31 159.82 38.02 o -7 4 0 541.78 564.01 40.32 o -6 4 0 505.65 542.37 37.07 o -5 4 0 3959.89 4355.32 88.52 o -4 4 0 7152.24 8065.09 140.30 o -3 4 0 1236.19 1281.92 40.94 o -2 4 0 650.53 660.23 30.47 o -1 4 0 1837.12 1823.28 58.22 o 0 4 0 2.69 13.29 14.48 o 1 4 0 2032.20 2091.77 150.26 o 2 4 0 1839.01 1565.86 44.83 o 3 4 0 1748.27 1661.34 48.48 o 4 4 0 177.40 163.85 27.46 o 5 4 0 225.64 249.84 34.21 o 7 4 0 798.04 766.38 50.10 o 8 4 0 88.58 100.86 40.94 o -8 5 0 210.56 173.65 40.11 o -7 5 0 171.33 248.93 36.41 o -6 5 0 1108.40 1185.84 49.24 o -5 5 0 7320.24 7882.64 134.50 o -4 5 0 3731.25 4117.27 82.95 o -3 5 0 3050.04 3354.76 71.54 o -2 5 0 45.41 57.18 23.71 o -1 5 0 327.59 307.49 41.62 o 0 5 0 14.45 8.50 62.36 o 1 5 0 721.81 679.66 53.24 o 2 5 0 5276.30 4634.82 91.29 o 3 5 0 1264.05 1237.98 46.61 o 4 5 0 0.24 -24.01 65.81 o 5 5 0 236.26 229.10 37.86 o 7 5 0 76.31 55.97 40.50 o 8 5 0 485.51 553.13 51.14 o -9 6 0 30.81 -36.91 75.34 o -8 6 0 108.98 137.22 38.47 o -6 6 0 457.45 508.21 40.69 o -5 6 0 2093.75 2350.83 66.20 o -4 6 0 2278.12 2530.23 68.01 o -3 6 0 1651.87 1548.39 51.37 o -2 6 0 95.63 35.40 27.55 o -1 6 0 1206.10 1222.80 33.39 o 0 6 0 2281.29 2270.57 102.53 o 1 6 0 3529.34 3225.53 240.65 o 2 6 0 2470.96 2132.23 62.75 o 3 6 0 14.06 11.51 31.63 o 4 6 0 112.79 108.41 33.11 o 7 6 0 110.52 160.58 43.02 o 8 6 0 296.59 467.53 49.51 o -9 7 0 2.61 4.22 71.53 o -8 7 0 217.41 227.13 41.92 o -6 7 0 164.72 231.59 38.69 o -5 7 0 6.48 113.01 71.35 o -4 7 0 2272.81 2483.59 69.65 o -3 7 0 170.53 119.47 33.17 o -2 7 0 98.60 136.00 31.11 o -1 7 0 1824.14 1756.64 42.10 o 0 7 0 1733.92 1727.97 42.59 o 1 7 0 6.27 -17.50 56.35 o 2 7 0 553.84 605.14 43.79 o 3 7 0 146.20 145.91 35.59 o 4 7 0 1.18 2.04 34.75 o 5 7 0 13.43 62.30 89.35 o 7 7 0 151.00 83.71 45.45 o 8 7 0 23.04 48.86 106.54 o -9 8 0 57.96 97.91 69.27 o -8 8 0 156.35 150.64 102.51 o -6 8 0 426.84 476.43 45.99 o -5 8 0 141.43 135.01 37.43 o -4 8 0 93.45 -31.82 78.72 o -3 8 0 10.09 16.33 73.10 o -2 8 0 3.03 140.66 79.87 o -1 8 0 880.14 907.30 36.04 o 0 8 0 23.62 -0.03 60.50 o 1 8 0 1558.67 1556.10 154.29 o 2 8 0 419.49 416.46 42.98 o 3 8 0 242.33 182.60 40.48 o 4 8 0 0.62 -68.68 87.55 o 5 8 0 176.13 130.31 45.52 o 7 8 0 0.23 -36.61 46.96 o 8 8 0 57.24 0.00 106.03 o -9 9 0 165.74 102.53 63.62 o -8 9 0 28.46 28.31 99.67 o -6 9 0 45.11 129.51 90.19 o -5 9 0 27.16 140.89 83.76 o -4 9 0 11.12 -6.00 83.19 o -3 9 0 132.47 168.42 41.44 o -2 9 0 881.60 885.59 52.76 o -1 9 0 607.06 703.64 90.31 o 0 9 0 38.24 50.31 65.55 o 1 9 0 6.75 -14.56 41.16 o 2 9 0 76.95 90.15 43.31 o 3 9 0 38.68 145.29 99.66 o 4 9 0 1000.35 1000.84 60.49 o 5 9 0 370.11 418.33 53.28 o 7 9 0 31.34 3.06 50.06 o 8 9 0 6.78 16.31 118.46 o -9 10 0 4.63 8.22 116.84 o -8 10 0 153.78 261.04 112.33 o -6 10 0 32.30 7.14 105.28 o -5 10 0 3.50 170.59 89.22 o -4 10 0 11.75 41.13 90.46 o -3 10 0 978.40 957.96 58.61 o -2 10 0 714.29 762.28 56.74 o -1 10 0 228.44 191.98 48.48 o 0 10 0 10.67 -47.82 74.43 o 1 10 0 498.62 467.10 48.06 o 2 10 0 40.31 116.92 107.36 o 3 10 0 432.04 377.53 54.26 o 4 10 0 544.21 658.21 55.85 o 5 10 0 4.91 -23.48 112.01 o 7 10 0 7.44 66.00 114.31 o 8 10 0 62.31 132.46 131.86 o -9 11 0 133.84 125.41 58.44 o -8 11 0 586.86 533.38 59.58 o -6 11 0 401.14 398.75 55.03 o -5 11 0 129.19 98.24 98.21 o -4 11 0 431.26 385.26 54.98 o -3 11 0 118.65 51.03 50.13 o -2 11 0 84.17 104.78 108.43 o -1 11 0 449.46 540.68 44.13 o 0 11 0 0.29 -47.30 82.29 o 1 11 0 0.18 107.10 95.04 o 2 11 0 0.44 24.71 121.33 o 3 11 0 364.94 377.16 57.13 o 4 11 0 77.11 80.14 51.13 o 5 11 0 125.03 51.98 131.40 o -6 12 0 51.25 34.71 117.03 o -5 12 0 10.60 -16.80 107.21 o -4 12 0 0.66 136.82 106.16 o -3 12 0 350.80 351.91 58.36 o -2 12 0 219.72 143.13 58.12 o -1 12 0 0.35 -103.83 103.83 o 0 12 0 5.18 -29.83 90.28 o 1 12 0 9.75 222.49 92.70 o 2 12 0 131.19 85.29 58.75 o 4 12 0 6.45 -26.71 121.66 o 5 12 0 32.00 38.27 140.56 o -6 13 0 14.99 28.61 129.56 o -5 13 0 44.48 9.24 125.75 o -4 13 0 19.52 -0.02 122.34 o -3 13 0 76.59 139.33 129.79 o -2 13 0 4.10 50.62 136.19 o -1 13 0 130.04 145.23 101.69 o 0 13 0 72.16 33.06 60.69 o 1 13 0 85.24 -112.13 112.13 o 2 13 0 28.59 -10.33 130.31 o 3 13 0 5.10 29.93 135.05 o -2 14 0 75.65 67.47 141.40 o -1 14 0 85.70 172.12 207.07 o -1 -14 1 27.22 -111.69 111.69 o 0 -14 1 5.27 -3.41 109.08 o 1 -14 1 26.01 74.78 111.76 o 2 -14 1 156.49 285.09 66.56 o 3 -14 1 30.41 97.73 135.21 o -4 -13 1 34.68 9.58 130.40 o -3 -13 1 52.04 -107.10 133.87 o -2 -13 1 3.82 40.31 136.05 o -1 -13 1 0.60 48.18 111.48 o 0 -13 1 5.14 -94.20 94.20 o 1 -13 1 158.07 122.57 67.04 o 2 -13 1 311.28 238.51 137.70 o 3 -13 1 2.63 -129.91 129.91 o 4 -13 1 81.27 -56.21 131.74 o 5 -13 1 30.21 -118.74 122.91 o 6 -13 1 50.16 -113.19 130.03 o -5 -12 1 18.72 83.82 135.25 o -4 -12 1 184.47 173.18 130.78 o -3 -12 1 27.03 113.81 122.89 o -2 -12 1 26.54 153.58 131.24 o -1 -12 1 5.08 -15.69 82.01 o 0 -12 1 63.95 -25.97 91.19 o 1 -12 1 333.06 444.71 43.19 o 2 -12 1 11.11 17.81 109.58 o 3 -12 1 683.23 613.28 61.30 o 4 -12 1 61.36 253.14 113.19 o 5 -12 1 1.10 -57.96 102.37 o 6 -12 1 49.44 128.90 116.30 o -7 -11 1 18.34 43.84 116.64 o -5 -11 1 199.12 227.42 57.35 o -4 -11 1 135.81 85.67 115.79 o -3 -11 1 137.17 125.86 52.08 o -2 -11 1 10.70 104.24 104.21 o 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1 -9 1 450.82 431.55 44.88 o 2 -9 1 851.59 786.74 53.15 o 3 -9 1 824.66 809.93 51.87 o 4 -9 1 661.26 660.56 48.56 o 5 -9 1 141.11 121.51 40.27 o 6 -9 1 295.55 386.67 47.29 o 8 -9 1 15.25 -28.34 92.38 o 9 -9 1 30.13 108.80 63.24 o -8 -8 1 55.79 56.78 48.92 o -7 -8 1 199.55 109.25 106.22 o -5 -8 1 0.75 122.41 96.39 o -4 -8 1 205.49 171.59 39.38 o -3 -8 1 603.78 532.83 45.46 o -2 -8 1 24.27 116.60 40.07 o -1 -8 1 1957.04 1925.89 73.43 o 0 -8 1 13.64 42.06 57.02 o 1 -8 1 398.24 417.82 30.17 o 2 -8 1 66.10 96.57 33.74 o 3 -8 1 212.32 288.08 37.82 o 4 -8 1 96.53 110.37 81.92 o 5 -8 1 265.72 288.12 39.26 o 6 -8 1 8.84 64.39 82.15 o 8 -8 1 229.19 177.32 43.18 o 9 -8 1 87.69 114.06 72.57 o -8 -7 1 49.03 6.79 108.16 o -7 -7 1 0.19 18.74 41.78 o -4 -7 1 13.29 68.54 77.70 o -3 -7 1 230.20 236.24 37.33 o -2 -7 1 3808.21 3499.64 84.70 o -1 -7 1 4080.06 3932.17 66.50 o 0 -7 1 419.78 392.07 26.59 o 1 -7 1 48.79 59.31 27.55 o 2 -7 1 95.62 122.57 66.55 o 3 -7 1 594.88 580.80 38.72 o 4 -7 1 1316.90 1399.93 53.88 o 5 -7 1 814.99 976.66 45.50 o 6 -7 1 625.78 614.81 46.11 o 8 -7 1 6.40 -36.24 85.87 o 9 -7 1 658.16 566.90 79.58 o -8 -6 1 18.26 43.86 102.34 o -7 -6 1 200.45 203.47 42.00 o -4 -6 1 0.21 -0.86 30.67 o -3 -6 1 967.74 901.76 44.50 o -2 -6 1 2780.74 2319.47 62.86 o -1 -6 1 407.43 431.86 24.72 o 0 -6 1 1195.32 1124.91 30.95 o 1 -6 1 12.10 -12.61 23.91 o 2 -6 1 1008.76 1081.87 42.56 o 3 -6 1 195.65 118.28 28.66 o 4 -6 1 2863.72 3155.17 73.86 o 5 -6 1 73.38 56.39 29.87 o 6 -6 1 686.44 687.15 45.54 o 8 -6 1 642.15 660.19 46.29 o 9 -6 1 26.74 67.96 73.61 o -8 -5 1 233.66 287.38 44.62 o -7 -5 1 43.00 41.40 37.28 o -5 -5 1 109.51 86.15 34.89 o -4 -5 1 2.85 -16.13 26.46 o -3 -5 1 19.68 29.28 59.88 o -2 -5 1 41.24 88.29 25.57 o -1 -5 1 2307.02 2243.42 111.72 o 0 -5 1 2501.66 2338.79 40.34 o 1 -5 1 222.27 264.83 18.59 o 2 -5 1 89.66 104.93 23.39 o 3 -5 1 3220.80 3264.18 73.24 o 4 -5 1 1747.25 1898.04 52.64 o 5 -5 1 100.40 38.16 34.32 o 6 -5 1 778.91 872.36 44.92 o 7 -5 1 419.97 430.69 38.95 o 8 -5 1 13.02 76.01 35.68 o -8 -4 1 731.39 705.64 50.49 o -7 -4 1 6.30 0.02 79.57 o -5 -4 1 327.02 315.11 34.57 o -4 -4 1 288.08 266.63 29.20 o -3 -4 1 273.60 285.90 27.63 o -2 -4 1 37.13 56.36 52.40 o -1 -4 1 14.70 14.93 19.14 o 0 -4 1 393.57 375.70 17.64 o 1 -4 1 306.68 254.41 17.03 o 2 -4 1 1282.42 1209.53 37.61 o 3 -4 1 287.52 320.48 26.56 o 5 -4 1 3466.75 3806.96 80.00 o 6 -4 1 3794.01 3917.98 87.75 o 7 -4 1 746.21 789.65 45.26 o 8 -4 1 163.22 171.85 37.81 o -8 -3 1 323.09 282.58 42.18 o -7 -3 1 685.89 709.32 44.35 o -5 -3 1 2234.70 2174.83 59.28 o -4 -3 1 208.52 211.82 26.06 o -3 -3 1 598.71 533.08 28.13 o -2 -3 1 28.17 5.88 20.27 o -1 -3 1 788.36 736.53 67.60 o 0 -3 1 810.46 779.93 35.43 o 1 -3 1 2279.76 2377.49 74.99 o 3 -3 1 993.75 1120.07 36.14 o 4 -3 1 1040.37 1198.87 39.29 o 5 -3 1 2605.59 2484.31 63.28 o 6 -3 1 619.41 617.42 37.85 o 7 -3 1 1541.75 1637.05 58.41 o 8 -3 1 266.36 270.15 39.34 o -8 -2 1 490.26 503.31 44.05 o -7 -2 1 2992.65 3124.29 81.18 o -5 -2 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