#------------------------------------------------------------------------------ #$Date: 2009-05-03 21:56:13 +0300 (Sun, 03 May 2009) $ #$Revision: 691 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2218852.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_2218852_Fobs loop_ _publ_author_name 'Boyd, Peter D. W.' 'Rickard, Clifton E. F.' _publ_section_title ; Bis(N,N-diethyldithiocarbamato)(1,10-phenanthroline)cobalt(III) tetrafluoridoborate ; _journal_coeditor_code YA2076 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m917 _journal_page_last m918 _journal_volume 64 _journal_year 2008 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 95.013 _cell_angle_gamma 90.000 _cell_length_a 8.0064 _cell_length_b 16.3421 _cell_length_c 21.0927 _exptl_crystal_F_000 1280.00 _reflns_d_resolution_high 0.7707 _[local]_cod_data_source_file ya2076Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' jmh1 in P2(1)/n' _shelx_refln_list_code 4 _shelx_F_calc_maximum 354.46 _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+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -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 23272.18 25210.31 557.67 o 4 0 0 3363.96 3538.74 90.27 o 6 0 0 2316.78 2362.76 69.01 o 8 0 0 2931.86 3120.49 92.71 o 1 1 0 379.58 401.52 8.71 o 2 1 0 663.88 634.69 14.29 o 3 1 0 550.85 538.50 13.94 o 4 1 0 46186.50 46712.14 650.73 o 5 1 0 2.04 -3.83 6.97 o 6 1 0 345.56 384.44 17.78 o 7 1 0 42.29 8.02 11.15 o 8 1 0 218.50 229.34 20.22 o 9 1 0 149.76 139.07 26.14 o 0 2 0 26265.09 26191.45 578.93 o 1 2 0 200.01 157.54 5.93 o 2 2 0 32.81 35.20 5.93 o 3 2 0 402.14 426.96 13.24 o 4 2 0 34.12 12.55 6.97 o 5 2 0 413.24 368.76 14.29 o 6 2 0 2009.23 1977.27 54.72 o 7 2 0 1829.79 1839.95 43.22 o 8 2 0 2084.66 2202.43 71.10 o 9 2 0 58.18 109.09 32.41 o 10 2 0 58.14 -18.12 32.76 o 1 3 0 918.40 995.43 18.82 o 2 3 0 166.01 186.82 8.36 o 3 3 0 1533.91 1685.54 29.63 o 4 3 0 10267.50 10040.42 146.04 o 5 3 0 189.24 203.20 11.85 o 6 3 0 3.24 12.90 11.15 o 7 3 0 27.95 -12.90 12.90 o 8 3 0 124.18 108.05 21.26 o 9 3 0 1.58 89.23 32.41 o 10 3 0 52.76 42.52 29.28 o 0 4 0 6969.14 6945.72 129.66 o 1 4 0 405.22 430.45 12.20 o 2 4 0 6193.22 6274.78 84.00 o 3 4 0 5196.92 5408.31 74.24 o 4 4 0 452.31 447.53 15.34 o 5 4 0 36.81 51.93 9.06 o 6 4 0 90.29 47.40 20.91 o 7 4 0 0.28 -1.74 24.75 o 8 4 0 945.04 884.95 45.31 o 9 4 0 5.07 -7.67 25.44 o 10 4 0 10.82 77.38 38.34 o 1 5 0 1048.69 1086.05 24.40 o 2 5 0 1310.63 1343.97 25.09 o 3 5 0 575.05 528.04 12.90 o 4 5 0 4083.32 3976.85 57.51 o 5 5 0 5.83 15.68 21.26 o 6 5 0 29.64 56.46 33.81 o 7 5 0 13.00 11.85 16.03 o 8 5 0 222.28 222.37 36.60 o 9 5 0 130.22 76.33 26.49 o 10 5 0 137.36 -11.50 58.90 o 0 6 0 15508.20 15487.07 475.76 o 1 6 0 286.77 232.13 8.71 o 2 6 0 2865.11 2913.45 47.40 o 3 6 0 603.21 612.73 16.03 o 4 6 0 85.30 89.57 9.06 o 5 6 0 20.42 16.03 20.22 o 6 6 0 7.64 -17.08 17.08 o 7 6 0 6.35 22.31 23.00 o 8 6 0 870.98 776.55 47.05 o 9 6 0 619.83 682.44 59.95 o 1 7 0 36.18 19.17 5.93 o 2 7 0 492.00 546.16 14.99 o 3 7 0 101.29 154.06 10.11 o 4 7 0 4948.81 4893.17 100.03 o 5 7 0 413.80 440.21 21.96 o 6 7 0 1049.47 999.96 46.36 o 7 7 0 0.72 7.32 57.86 o 8 7 0 0.04 -9.41 32.76 o 9 7 0 3.08 12.55 24.75 o 0 8 0 16319.24 15932.15 255.13 o 1 8 0 2038.30 2408.07 36.95 o 2 8 0 1412.00 1434.59 31.02 o 3 8 0 280.92 280.92 15.68 o 4 8 0 11.43 31.02 10.80 o 5 8 0 32.61 6.97 14.64 o 6 8 0 47.41 95.85 40.43 o 7 8 0 19.27 18.12 17.78 o 8 8 0 1401.77 1432.15 62.39 o 9 8 0 333.63 320.31 36.95 o 1 9 0 114.97 112.58 10.46 o 2 9 0 10.34 9.41 8.36 o 3 9 0 1523.73 1606.08 37.29 o 4 9 0 7982.54 7802.09 132.79 o 5 9 0 397.05 361.44 18.82 o 6 9 0 22.08 6.97 19.17 o 7 9 0 2.68 19.52 31.02 o 8 9 0 17.90 39.39 31.02 o 0 10 0 5832.57 5456.06 93.76 o 1 10 0 2.93 -8.02 8.02 o 2 10 0 1329.96 1445.75 39.73 o 3 10 0 225.32 237.01 31.37 o 4 10 0 75.36 67.27 22.66 o 5 10 0 5.29 11.85 15.34 o 6 10 0 20.64 12.20 18.82 o 7 10 0 31.32 12.20 22.31 o 8 10 0 1468.35 1477.12 116.41 o 1 11 0 40.99 44.26 10.80 o 2 11 0 339.81 329.02 23.00 o 3 11 0 165.78 171.13 14.99 o 4 11 0 3622.05 3706.73 82.26 o 5 11 0 193.30 141.16 28.58 o 6 11 0 261.93 235.96 23.35 o 7 11 0 7.38 -8.36 19.17 o 8 11 0 337.87 372.59 33.11 o 0 12 0 213.95 189.95 17.78 o 1 12 0 315.67 299.05 16.38 o 2 12 0 1174.93 1217.45 35.55 o 3 12 0 0.48 23.00 15.34 o 4 12 0 799.91 804.43 28.58 o 5 12 0 20.02 9.06 22.31 o 6 12 0 1611.82 1508.83 47.40 o 7 12 0 159.53 231.43 35.55 o 8 12 0 25.24 7.67 61.69 o 1 13 0 0.68 -10.11 12.90 o 2 13 0 2473.02 2469.06 52.63 o 3 13 0 1045.92 1043.88 31.37 o 4 13 0 542.87 582.76 25.44 o 5 13 0 646.56 614.13 30.32 o 6 13 0 179.53 205.64 27.53 o 7 13 0 0.13 46.70 32.41 o 1 14 0 2386.71 2423.75 103.87 o 2 14 0 425.79 345.06 18.82 o 3 14 0 79.20 47.75 24.40 o 4 14 0 1.26 9.41 16.03 o 5 14 0 440.60 528.39 49.84 o 6 14 0 188.82 191.70 46.70 o 7 14 0 254.17 170.79 31.02 o 1 15 0 286.99 313.69 28.23 o 2 15 0 4.42 -8.02 13.94 o 3 15 0 1622.21 1662.89 65.18 o 4 15 0 1600.50 1648.95 43.22 o 5 15 0 1885.40 2041.06 60.65 o 6 15 0 4.72 27.53 24.75 o 0 16 0 2460.74 2686.20 122.34 o 1 16 0 3314.33 3472.16 142.20 o 2 16 0 466.05 488.31 34.51 o 3 16 0 135.73 148.13 22.31 o 4 16 0 236.79 261.75 24.05 o 5 16 0 445.33 466.35 30.67 o 6 16 0 95.90 19.17 44.96 o 1 17 0 460.79 449.97 73.19 o 2 17 0 1154.75 1114.98 154.40 o 3 17 0 673.04 731.24 44.61 o 4 17 0 3829.25 4187.37 98.29 o 5 17 0 1350.28 1392.42 130.01 o 6 17 0 55.64 133.84 42.87 o 0 18 0 3550.80 3826.98 156.84 o 1 18 0 837.19 926.42 50.54 o 2 18 0 8.81 8.71 32.41 o 3 18 0 0.33 1.05 23.35 o 4 18 0 2.57 64.13 39.73 o 5 18 0 240.36 161.37 91.67 o 1 19 0 8.12 62.04 64.13 o 2 19 0 0.62 -28.23 28.23 o 3 19 0 72.48 10.46 35.20 o 4 19 0 1052.35 1025.06 62.39 o 0 20 0 1065.69 1140.43 82.60 o 1 20 0 173.14 65.87 26.84 o 2 20 0 30.99 81.91 71.45 o 3 20 0 2.01 -33.81 33.81 o -9 0 1 391.29 422.08 55.07 o -7 0 1 23.96 54.02 20.22 o -5 0 1 489.95 463.91 19.87 o -3 0 1 2214.89 2116.34 56.81 o -1 0 1 2526.87 2428.28 59.25 o 1 0 1 9995.03 10480.62 335.30 o 3 0 1 46427.50 48570.21 1068.63 o 5 0 1 2391.22 2346.03 72.15 o 7 0 1 752.26 714.16 55.77 o -9 1 1 7.92 52.28 73.54 o -8 1 1 49.80 34.16 26.49 o -7 1 1 6790.80 6779.12 119.20 o -6 1 1 508.99 539.19 20.56 o -5 1 1 2532.53 2448.85 42.52 o -4 1 1 48.95 29.63 9.76 o -3 1 1 442.51 423.83 15.34 o -2 1 1 2286.83 2530.41 40.08 o -1 1 1 41402.78 40477.45 512.01 o 1 1 1 30557.13 31934.71 576.84 o 2 1 1 10590.97 10998.56 203.55 o 3 1 1 10963.31 11186.42 160.68 o 4 1 1 702.33 781.43 18.82 o 5 1 1 171.33 185.42 10.46 o 6 1 1 11.62 17.78 12.55 o 7 1 1 6085.95 6331.59 112.23 o 8 1 1 392.22 391.76 29.97 o 9 1 1 106.55 12.20 72.15 o -10 2 1 183.27 372.24 48.10 o -9 2 1 25.75 5.93 28.93 o -8 2 1 9.69 58.21 37.99 o -7 2 1 16.47 22.66 15.68 o -6 2 1 211.18 230.73 15.68 o -5 2 1 494.25 505.73 15.68 o -4 2 1 1692.50 1951.48 34.85 o -3 2 1 11327.87 11243.93 161.37 o -2 2 1 578.40 623.19 12.90 o -1 2 1 3207.61 3484.01 52.63 o 0 2 1 1828.06 2094.03 29.97 o 1 2 1 87.60 103.17 6.97 o 2 2 1 152.93 176.36 9.41 o 3 2 1 16415.15 16381.77 232.13 o 4 2 1 3689.76 3989.40 66.57 o 5 2 1 1061.99 955.70 23.00 o 6 2 1 49.38 43.57 22.66 o 7 2 1 907.83 876.23 26.49 o 8 2 1 100.05 146.04 28.58 o 9 2 1 206.58 215.40 66.22 o -10 3 1 24.71 214.00 39.39 o -9 3 1 142.05 104.91 22.31 o -8 3 1 11.73 49.49 42.87 o -7 3 1 3791.51 3741.93 83.65 o -6 3 1 1421.11 1319.92 33.11 o -5 3 1 713.87 813.84 23.35 o -4 3 1 1836.55 1848.31 33.46 o -3 3 1 315.52 305.32 11.15 o -2 3 1 2560.04 2752.08 39.73 o -1 3 1 30136.98 30174.93 421.04 o 0 3 1 15016.86 15351.13 198.32 o 1 3 1 781.86 807.22 21.61 o 2 3 1 342.60 379.21 10.80 o 3 3 1 2131.00 2167.92 36.60 o 4 3 1 198.51 200.76 11.15 o 5 3 1 103.15 90.62 11.50 o 6 3 1 1467.02 1492.80 43.92 o 7 3 1 3841.99 3725.90 104.56 o 8 3 1 435.59 461.12 65.87 o 9 3 1 7.45 -23.70 23.70 o 10 3 1 3.29 155.10 71.45 o -10 4 1 2.25 19.87 41.48 o -9 4 1 262.60 213.66 31.02 o -8 4 1 1.70 8.71 20.22 o -7 4 1 1471.29 1450.63 57.16 o -6 4 1 52.44 49.84 12.90 o -5 4 1 613.29 649.68 27.53 o -4 4 1 50.36 71.45 8.71 o -3 4 1 5302.16 5009.23 69.01 o -2 4 1 1568.31 1554.49 27.53 o -1 4 1 10258.42 10364.91 148.48 o 0 4 1 28359.50 28746.26 368.41 o 1 4 1 8533.02 8805.19 142.20 o 2 4 1 237.37 283.36 9.41 o 3 4 1 4003.13 3713.35 52.98 o 4 4 1 4382.24 4430.30 69.01 o 5 4 1 44.89 48.80 8.71 o 6 4 1 53.16 56.46 16.03 o 7 4 1 2036.45 1880.03 65.87 o 8 4 1 33.54 58.90 21.61 o 9 4 1 255.28 222.37 74.24 o 10 4 1 17.53 22.31 43.92 o -10 5 1 187.36 142.20 72.15 o -9 5 1 92.00 155.10 37.99 o -8 5 1 72.18 110.14 49.84 o -7 5 1 1701.45 1606.42 60.65 o -6 5 1 0.95 -10.11 14.64 o -5 5 1 132.33 115.37 27.19 o -4 5 1 384.40 380.26 11.85 o -3 5 1 1305.67 1357.57 23.35 o -2 5 1 3911.51 3920.39 60.65 o -1 5 1 339.02 379.91 11.85 o 0 5 1 91.55 98.29 8.02 o 1 5 1 827.55 890.17 17.78 o 2 5 1 961.10 1013.56 27.88 o 3 5 1 1359.91 1259.98 21.96 o 4 5 1 34.50 18.47 8.02 o 5 5 1 325.36 354.81 17.78 o 6 5 1 151.87 136.63 21.61 o 7 5 1 1899.81 2004.46 71.10 o 8 5 1 0.65 33.11 28.23 o 9 5 1 189.01 180.54 78.07 o -9 6 1 111.01 134.19 35.90 o -8 6 1 378.90 411.28 31.72 o -7 6 1 66.39 60.65 21.61 o -6 6 1 4511.17 4647.79 123.73 o -5 6 1 5.57 -10.11 15.34 o -4 6 1 582.33 576.84 16.73 o -3 6 1 1917.87 1816.59 32.76 o -2 6 1 3308.75 3334.84 53.33 o -1 6 1 186.39 193.09 9.76 o 0 6 1 7625.10 7771.07 104.21 o 1 6 1 56.97 37.64 6.62 o 2 6 1 3618.93 3619.60 57.16 o 3 6 1 6372.46 6276.52 85.39 o 4 6 1 313.38 406.40 16.03 o 5 6 1 151.75 158.24 17.43 o 6 6 1 215.45 169.04 21.61 o 7 6 1 422.29 411.98 38.69 o 8 6 1 60.45 16.03 42.52 o 9 6 1 68.83 36.95 24.40 o -9 7 1 59.13 46.70 57.16 o -8 7 1 885.38 964.41 63.09 o -7 7 1 3345.33 3352.96 100.03 o -6 7 1 661.87 670.24 34.16 o -5 7 1 44.44 30.32 16.03 o -4 7 1 2205.75 2255.06 40.43 o -3 7 1 20.73 18.82 8.71 o -2 7 1 3804.22 3840.22 60.99 o -1 7 1 7141.56 6801.08 101.08 o 0 7 1 2690.53 2738.14 40.78 o 1 7 1 1339.57 1311.91 27.88 o 2 7 1 2816.97 2867.10 47.05 o 3 7 1 2555.97 2450.94 42.17 o 4 7 1 17.50 2.44 16.73 o 5 7 1 17.14 19.17 11.85 o 6 7 1 278.07 290.33 23.70 o 7 7 1 3045.67 3061.58 93.76 o 8 7 1 310.81 237.01 31.37 o 9 7 1 5.94 -12.55 27.19 o -9 8 1 6.30 27.19 31.02 o -8 8 1 200.39 238.05 104.56 o -7 8 1 368.61 349.59 35.55 o -6 8 1 121.47 149.18 22.31 o -5 8 1 446.46 515.49 24.40 o -4 8 1 471.55 487.96 20.22 o -3 8 1 4519.85 4472.83 70.75 o -2 8 1 4399.31 4497.22 70.41 o -1 8 1 5047.57 5448.39 75.28 o 0 8 1 2577.51 2725.94 37.99 o 1 8 1 4473.43 4651.63 65.18 o 2 8 1 21.69 27.88 8.02 o 3 8 1 14901.43 14649.17 236.66 o 4 8 1 391.10 370.50 17.08 o 5 8 1 13.10 -1.05 13.59 o 6 8 1 1.33 -10.11 16.38 o 7 8 1 289.27 283.02 34.16 o 8 8 1 9.79 14.99 21.61 o 9 8 1 11.08 -8.02 21.26 o -9 9 1 298.49 319.61 75.28 o -8 9 1 78.05 79.82 22.66 o -7 9 1 2717.89 2607.43 84.70 o -6 9 1 246.14 255.13 30.32 o -5 9 1 588.52 533.96 29.28 o -4 9 1 695.90 726.36 25.44 o -3 9 1 1668.79 1554.14 35.20 o -2 9 1 109.80 70.75 10.11 o -1 9 1 1525.66 1298.31 25.79 o 0 9 1 362.41 409.88 10.80 o 1 9 1 96.43 64.83 8.36 o 2 9 1 95.37 100.73 11.15 o 3 9 1 275.59 255.13 15.68 o 4 9 1 59.91 32.41 15.34 o 5 9 1 470.06 406.05 19.87 o 6 9 1 128.32 84.35 23.70 o 7 9 1 3522.22 3455.09 103.52 o 8 9 1 46.21 34.85 31.72 o 9 9 1 4.14 4.18 36.25 o -8 10 1 0.48 -14.99 33.46 o -7 10 1 920.64 948.03 48.80 o -6 10 1 46.43 58.55 14.99 o -5 10 1 2507.20 2596.98 64.13 o -4 10 1 1372.42 1387.89 34.85 o -3 10 1 2509.13 2583.04 52.63 o -2 10 1 955.53 1052.24 27.88 o -1 10 1 323.16 275.00 11.15 o 0 10 1 1734.78 1862.25 27.19 o 1 10 1 136.05 197.62 17.43 o 2 10 1 829.92 832.66 24.75 o 3 10 1 1312.67 1211.53 31.02 o 4 10 1 74.73 60.99 13.94 o 5 10 1 114.85 104.56 13.24 o 6 10 1 190.02 127.22 22.66 o 7 10 1 748.25 779.34 41.13 o 8 10 1 53.78 4.53 23.70 o -8 11 1 19.62 -10.46 25.44 o -7 11 1 518.29 511.66 39.39 o -6 11 1 898.38 948.38 38.34 o -5 11 1 304.60 357.25 37.99 o -4 11 1 1519.92 1553.80 37.99 o -3 11 1 1669.09 1649.64 44.26 o -2 11 1 20.80 -0.70 18.47 o -1 11 1 913.73 934.79 22.31 o 0 11 1 353.30 329.72 14.99 o 1 11 1 126.91 132.45 10.80 o 2 11 1 922.45 920.50 25.44 o 3 11 1 300.30 319.96 17.78 o 4 11 1 91.96 66.57 12.90 o 5 11 1 20.71 26.49 13.24 o 6 11 1 1079.48 1113.94 53.33 o 7 11 1 620.64 579.97 37.99 o 8 11 1 257.97 276.39 41.48 o -8 12 1 0.71 14.29 25.09 o -7 12 1 190.15 163.12 41.13 o -6 12 1 353.06 396.99 30.67 o -5 12 1 40.00 42.87 15.68 o -4 12 1 1949.10 1919.07 43.92 o -3 12 1 707.11 703.36 24.05 o -2 12 1 806.28 816.98 25.79 o -1 12 1 18.10 4.88 12.90 o 0 12 1 135.29 145.69 21.61 o 1 12 1 14.52 18.82 9.41 o 2 12 1 106.64 88.18 13.94 o 3 12 1 315.34 320.31 17.78 o 4 12 1 20.79 21.61 17.43 o 5 12 1 188.92 146.04 15.68 o 6 12 1 1715.71 1719.70 67.27 o 7 12 1 400.11 348.89 34.51 o 8 12 1 164.23 127.57 33.11 o -7 13 1 74.67 85.74 30.32 o -6 13 1 169.81 228.29 25.79 o -5 13 1 881.12 806.18 34.51 o -4 13 1 3.09 1.05 12.90 o -3 13 1 139.57 126.87 14.29 o -2 13 1 161.96 123.38 16.03 o -1 13 1 11.16 19.17 14.29 o 0 13 1 876.22 830.57 38.34 o 1 13 1 97.48 80.16 14.99 o 2 13 1 3465.68 3638.77 63.09 o 3 13 1 349.41 342.96 17.43 o 4 13 1 6.41 8.36 15.34 o 5 13 1 357.62 381.30 23.00 o 6 13 1 330.57 294.52 27.88 o 7 13 1 54.81 6.62 47.40 o -7 14 1 18.92 37.64 28.58 o -6 14 1 57.09 26.84 42.17 o -5 14 1 258.24 222.72 24.05 o -4 14 1 492.93 518.63 23.70 o -3 14 1 167.53 227.60 28.23 o -2 14 1 3087.28 3096.79 62.74 o -1 14 1 28.43 23.35 18.47 o 0 14 1 403.95 379.21 32.41 o 1 14 1 30.17 21.26 12.20 o 2 14 1 2713.83 2675.75 55.77 o 3 14 1 732.98 750.06 26.84 o 4 14 1 677.18 682.79 26.49 o 5 14 1 604.95 488.65 44.61 o 6 14 1 478.47 461.12 27.53 o 7 14 1 205.93 199.02 36.95 o -7 15 1 617.99 778.29 76.33 o -6 15 1 1042.81 1059.56 39.39 o -5 15 1 63.38 10.46 30.67 o -4 15 1 650.43 621.45 25.44 o -3 15 1 143.12 124.43 14.99 o -2 15 1 1465.27 1468.75 44.61 o -1 15 1 327.23 287.55 39.39 o 0 15 1 1522.74 1611.30 64.83 o 1 15 1 107.35 119.20 21.61 o 2 15 1 2256.02 2281.20 51.93 o 3 15 1 842.34 879.02 29.97 o 4 15 1 11.88 7.32 13.59 o 5 15 1 214.60 157.19 19.17 o 6 15 1 1430.16 1446.79 48.80 o 7 15 1 581.33 754.24 79.82 o -6 16 1 24.34 69.71 30.67 o -5 16 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