#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/03/2220302.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_2220302_Fobs loop_ _publ_author_name 'Kanganga, Nyasha' 'Mann, Kent R.' 'Janzen, Daron E.' _publ_section_title ; Tetra-n-butylammonium bis(1,1-dicyanoethylene-2,2-dithiolato)platinum(II) ; _journal_coeditor_code PK2127 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1552 _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 92.840 _cell_angle_gamma 90.000 _cell_length_a 9.8687 _cell_length_b 16.9556 _cell_length_c 13.8274 _exptl_crystal_F_000 992.00 _reflns_d_resolution_high 0.8392 _[local]_cod_data_source_file pk2127Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 07194m in P2(1)/n' _shelx_refln_list_code 4 _shelx_F_calc_maximum 262.61 _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 25223.25 28412.36 464.04 o 4 0 0 10244.75 9521.40 161.82 o 6 0 0 5907.40 5981.52 144.34 o 8 0 0 1769.82 1890.80 57.75 o 10 0 0 3503.49 3397.98 152.13 o 1 1 0 24913.66 28766.35 341.36 o 2 1 0 35.31 76.72 5.11 o 3 1 0 13550.03 14017.55 164.76 o 4 1 0 17.78 23.16 5.97 o 5 1 0 13725.23 13188.47 157.92 o 6 1 0 43.20 56.97 10.15 o 7 1 0 3281.87 3283.87 51.70 o 8 1 0 217.60 228.81 24.13 o 9 1 0 1483.35 1505.78 37.41 o 10 1 0 36.93 44.44 25.60 o 11 1 0 1568.26 1627.32 64.92 o 0 2 0 41205.70 43766.26 716.77 o 1 2 0 3667.65 4363.20 52.14 o 2 2 0 4485.97 4375.53 55.20 o 3 2 0 793.50 845.10 14.04 o 4 2 0 9449.55 9016.31 115.41 o 5 2 0 409.83 382.72 11.04 o 6 2 0 8620.53 8707.50 107.93 o 7 2 0 1.31 0.60 11.48 o 8 2 0 460.52 512.52 21.32 o 9 2 0 134.37 231.50 32.51 o 10 2 0 3481.26 3420.02 81.90 o 11 2 0 3.62 5.11 38.80 o 1 3 0 54141.34 58592.91 674.59 o 2 3 0 804.71 999.18 15.06 o 3 3 0 10359.85 10956.32 130.30 o 4 3 0 1258.05 1159.52 21.40 o 5 3 0 16127.38 16573.56 213.26 o 6 3 0 559.28 524.62 16.46 o 7 3 0 2626.76 2569.13 43.56 o 8 3 0 8.74 -13.57 16.46 o 9 3 0 4602.91 4481.40 78.90 o 10 3 0 118.23 86.49 28.57 o 11 3 0 1808.46 1813.58 57.65 o 0 4 0 8026.33 7300.21 181.92 o 1 4 0 6121.95 6976.58 83.18 o 2 4 0 2732.07 2428.03 31.97 o 3 4 0 53.46 49.00 6.25 o 4 4 0 19944.85 21254.02 249.68 o 5 4 0 444.29 403.14 13.84 o 6 4 0 7418.77 7454.72 96.72 o 7 4 0 328.15 323.57 15.96 o 8 4 0 1074.19 1115.74 27.39 o 9 4 0 47.33 37.94 19.65 o 10 4 0 3547.68 3617.56 85.47 o 11 4 0 63.20 46.41 29.70 o 1 5 0 14351.73 13815.35 161.98 o 2 5 0 796.01 889.36 14.90 o 3 5 0 2428.65 2265.45 31.48 o 4 5 0 1624.16 1574.77 24.73 o 5 5 0 11814.14 11730.82 154.24 o 6 5 0 363.54 381.67 15.58 o 7 5 0 3283.91 3231.42 53.78 o 8 5 0 0.21 32.89 15.26 o 9 5 0 2202.65 2328.39 50.11 o 10 5 0 105.13 127.33 29.75 o 11 5 0 1875.78 2097.96 56.56 o 0 6 0 12704.82 12190.48 231.99 o 1 6 0 203.09 327.34 8.22 o 2 6 0 6181.86 6402.44 78.43 o 3 6 0 429.11 423.25 10.83 o 4 6 0 9923.37 9438.35 115.44 o 5 6 0 1822.58 1955.27 34.61 o 6 6 0 12653.85 12224.18 162.58 o 7 6 0 34.24 39.70 14.49 o 8 6 0 7155.64 6835.45 99.85 o 9 6 0 57.28 65.87 20.66 o 10 6 0 4174.10 4256.97 102.29 o 11 6 0 181.11 308.88 33.39 o 1 7 0 9890.06 9038.66 108.44 o 2 7 0 689.16 849.90 15.39 o 3 7 0 6173.51 6363.86 79.57 o 4 7 0 2377.42 2509.28 36.47 o 5 7 0 20654.77 21215.73 272.64 o 6 7 0 42.69 41.81 14.05 o 7 7 0 2956.31 2922.51 49.89 o 8 7 0 203.29 234.43 22.71 o 9 7 0 3565.16 3715.43 72.89 o 10 7 0 3.73 -5.23 28.60 o 11 7 0 1859.84 2077.78 63.68 o 0 8 0 7105.21 6914.51 120.43 o 1 8 0 480.89 493.96 11.31 o 2 8 0 7515.80 8053.85 105.11 o 3 8 0 83.76 149.98 10.06 o 4 8 0 8083.06 7609.44 95.59 o 5 8 0 25.07 -3.56 11.80 o 6 8 0 6477.40 6327.39 90.88 o 7 8 0 23.77 19.71 16.52 o 8 8 0 1997.92 2137.40 42.17 o 9 8 0 10.11 -9.40 20.35 o 10 8 0 2322.09 2575.67 81.12 o 1 9 0 6649.70 6670.07 77.60 o 2 9 0 181.02 215.48 9.33 o 3 9 0 4420.00 4290.47 60.79 o 4 9 0 0.02 6.57 9.50 o 5 9 0 6453.86 6346.24 90.14 o 6 9 0 793.92 731.31 22.20 o 7 9 0 3972.30 3870.31 62.95 o 8 9 0 26.23 15.39 17.11 o 9 9 0 3398.59 3578.24 67.89 o 10 9 0 16.48 4.96 32.22 o 0 10 0 4892.90 4455.26 82.09 o 1 10 0 44.28 29.31 7.80 o 2 10 0 1432.81 1307.30 22.44 o 3 10 0 26.29 39.39 9.49 o 4 10 0 9495.50 9092.88 113.64 o 5 10 0 893.22 798.01 22.04 o 6 10 0 5746.79 5769.70 85.30 o 7 10 0 45.06 15.93 16.89 o 8 10 0 1015.17 1120.36 35.97 o 9 10 0 64.95 36.06 29.82 o 10 10 0 1331.74 1358.03 121.90 o 1 11 0 3646.72 3782.94 55.40 o 2 11 0 531.78 523.59 15.90 o 3 11 0 1572.31 1463.36 27.82 o 4 11 0 77.11 66.33 13.62 o 5 11 0 4417.19 4344.75 72.18 o 6 11 0 211.80 320.22 23.25 o 7 11 0 2018.75 2007.50 43.63 o 8 11 0 3.37 2.20 22.11 o 9 11 0 1153.26 1223.54 41.10 o 0 12 0 6509.74 6312.47 141.48 o 1 12 0 24.82 24.06 12.88 o 2 12 0 2941.84 2844.17 49.03 o 3 12 0 569.30 568.32 19.63 o 4 12 0 2655.45 2616.51 44.57 o 5 12 0 116.06 135.49 21.34 o 6 12 0 4454.38 4568.93 77.70 o 7 12 0 50.81 13.75 20.30 o 8 12 0 780.48 798.53 33.03 o 9 12 0 31.11 21.40 25.91 o 1 13 0 4545.24 4403.12 69.94 o 2 13 0 408.21 325.43 16.98 o 3 13 0 3718.69 3505.21 59.20 o 4 13 0 110.48 146.62 20.98 o 5 13 0 4415.84 4282.93 80.14 o 6 13 0 162.22 197.84 28.52 o 7 13 0 821.17 810.26 32.12 o 8 13 0 33.86 39.80 31.52 o 0 14 0 6168.69 5831.37 153.99 o 1 14 0 12.14 1.07 14.56 o 2 14 0 1667.45 1688.99 35.92 o 3 14 0 22.80 6.95 17.55 o 4 14 0 1416.77 1429.55 38.10 o 5 14 0 5.05 -20.09 23.21 o 6 14 0 2246.91 2025.85 71.77 o 7 14 0 95.66 78.04 28.61 o 8 14 0 708.75 622.91 36.11 o 1 15 0 4282.63 4201.18 69.65 o 2 15 0 111.57 112.49 17.87 o 3 15 0 1924.13 1734.67 38.17 o 4 15 0 0.03 -17.44 29.75 o 5 15 0 1962.47 2050.99 64.51 o 6 15 0 2.18 -15.66 24.36 o 7 15 0 752.35 768.66 63.47 o 0 16 0 4730.30 4518.44 105.78 o 1 16 0 4.78 -16.44 16.44 o 2 16 0 2273.34 2178.31 61.49 o 3 16 0 22.74 15.46 21.60 o 4 16 0 1721.47 1706.33 50.24 o 5 16 0 17.03 15.43 25.48 o 6 16 0 796.54 739.71 46.45 o 7 16 0 40.81 2.10 29.02 o 1 17 0 2273.18 2223.64 45.93 o 2 17 0 10.35 4.58 19.93 o 3 17 0 418.46 446.21 30.17 o 4 17 0 56.12 57.12 26.21 o 5 17 0 747.34 831.32 50.52 o 6 17 0 0.27 4.85 32.28 o 0 18 0 1993.37 1937.57 61.66 o 1 18 0 14.67 23.07 32.88 o 2 18 0 1182.37 1145.97 38.99 o 3 18 0 66.48 55.89 33.60 o 4 18 0 885.09 877.02 38.84 o 5 18 0 177.63 224.29 34.46 o 1 19 0 710.42 668.01 30.34 o 2 19 0 14.80 10.96 23.25 o 3 19 0 575.27 611.39 34.65 o 0 20 0 1091.69 1105.45 62.28 o 1 20 0 38.06 21.98 27.14 o -11 0 1 1000.94 964.25 59.59 o -9 0 1 2628.86 2623.19 84.66 o -7 0 1 3161.68 3252.83 153.97 o -5 0 1 20498.96 20745.88 345.24 o -3 0 1 4868.45 4430.50 77.62 o -1 0 1 21451.70 24686.25 535.83 o 1 0 1 19131.45 20020.10 328.62 o 3 0 1 2377.52 1962.99 37.74 o 5 0 1 6062.40 5626.84 100.85 o 7 0 1 972.53 942.82 37.09 o 9 0 1 1475.76 1491.57 54.24 o 11 0 1 2867.37 2959.29 113.13 o -11 1 1 0.19 -3.38 36.22 o -10 1 1 2461.74 2376.69 63.95 o -9 1 1 188.62 192.99 21.99 o -8 1 1 1859.13 1999.54 39.01 o -7 1 1 21.68 23.67 11.84 o -6 1 1 9595.89 9684.16 113.01 o -5 1 1 34.96 123.02 9.46 o -4 1 1 23531.83 23131.22 256.09 o -3 1 1 64.71 124.59 6.81 o -2 1 1 20476.48 23131.50 268.34 o -1 1 1 4432.76 5503.79 65.10 o 0 1 1 41475.53 47269.67 625.17 o 1 1 1 1518.83 1968.19 24.51 o 2 1 1 54714.18 62433.81 775.91 o 3 1 1 1212.21 1241.88 20.57 o 4 1 1 4651.90 4839.37 66.61 o 5 1 1 994.71 1184.15 22.75 o 6 1 1 5785.98 6053.53 84.88 o 7 1 1 0.09 -14.82 14.82 o 8 1 1 1821.08 1808.27 40.23 o 9 1 1 0.37 -19.34 19.34 o 10 1 1 2808.41 2781.63 58.17 o 11 1 1 0.02 -28.18 28.18 o -11 2 1 1150.18 1180.67 46.06 o -10 2 1 35.16 16.01 25.10 o -9 2 1 4499.09 4308.68 75.92 o -8 2 1 506.61 486.73 20.97 o -7 2 1 3607.45 3794.24 58.23 o -6 2 1 1143.45 1117.00 21.11 o -5 2 1 23939.82 24117.87 283.17 o -4 2 1 285.87 346.22 9.95 o -3 2 1 9284.83 9245.54 110.20 o -2 2 1 3889.57 4464.78 54.50 o -1 2 1 16715.10 17666.49 204.82 o 0 2 1 1854.57 1933.45 32.06 o 1 2 1 42695.25 47655.01 549.34 o 2 2 1 4142.60 5191.01 83.87 o 3 2 1 9692.62 10733.86 138.01 o 4 2 1 1124.47 1265.19 22.49 o 5 2 1 12038.82 12025.63 156.84 o 6 2 1 11.18 2.80 10.99 o 7 2 1 3396.67 3431.09 54.13 o 8 2 1 975.64 931.73 28.22 o 9 2 1 2473.47 2426.28 50.98 o 10 2 1 95.37 115.30 25.26 o 11 2 1 3252.95 3258.56 82.88 o -11 3 1 3.44 18.37 33.03 o -10 3 1 2844.15 2918.06 73.55 o -9 3 1 697.04 683.07 26.10 o -8 3 1 2055.35 2004.56 38.06 o -7 3 1 429.75 430.88 16.60 o -6 3 1 8044.00 8085.68 101.12 o -5 3 1 3514.52 4081.60 54.04 o -4 3 1 30784.23 32426.30 377.04 o -3 3 1 6.67 37.35 7.68 o -2 3 1 19246.12 20015.04 232.98 o -1 3 1 2914.93 3176.04 41.86 o 0 3 1 17168.56 16812.54 268.24 o 1 3 1 13463.58 16537.16 192.91 o 2 3 1 5953.49 5697.82 68.97 o 3 3 1 3.37 14.84 6.37 o 4 3 1 6619.86 6614.95 88.97 o 5 3 1 13.28 -2.73 8.80 o 6 3 1 8186.46 7985.62 109.26 o 7 3 1 97.97 117.55 14.74 o 8 3 1 2817.89 2681.74 52.56 o 9 3 1 370.55 389.32 24.08 o 10 3 1 2553.65 2763.62 58.21 o 11 3 1 44.35 41.15 30.61 o -11 4 1 1604.32 1743.15 68.44 o -10 4 1 13.53 -28.42 28.42 o -9 4 1 4164.42 4068.86 73.20 o -8 4 1 113.13 123.70 16.76 o -7 4 1 3409.34 3246.44 52.29 o -6 4 1 761.68 740.72 19.59 o -5 4 1 13114.22 12845.00 154.51 o -4 4 1 254.13 251.53 9.55 o -3 4 1 17391.09 18506.11 217.00 o -2 4 1 96.04 153.62 6.24 o -1 4 1 57578.82 60622.41 740.70 o 0 4 1 27295.96 31084.00 445.81 o 1 4 1 68965.82 77262.98 888.01 o 2 4 1 2535.99 2652.72 34.59 o 3 4 1 10992.22 11628.55 149.68 o 4 4 1 2.88 5.16 7.88 o 5 4 1 11785.19 11234.89 148.05 o 6 4 1 134.92 180.34 14.88 o 7 4 1 3829.89 3737.03 58.57 o 8 4 1 53.86 11.69 17.05 o 9 4 1 1477.19 1634.59 40.42 o 10 4 1 76.92 68.10 23.90 o 11 4 1 2304.84 2465.45 69.56 o -11 5 1 5.00 -27.17 27.17 o -10 5 1 3439.47 3662.94 135.63 o -9 5 1 233.42 316.27 26.32 o -8 5 1 5064.17 4989.75 75.99 o -7 5 1 1.61 -16.52 16.52 o -6 5 1 6539.18 6679.59 93.34 o -5 5 1 139.96 146.73 11.00 o -4 5 1 9365.81 9310.00 113.48 o -3 5 1 1200.90 1337.62 20.97 o -2 5 1 7933.15 8243.40 99.17 o -1 5 1 278.86 380.05 9.65 o 0 5 1 30045.99 29919.75 393.33 o 1 5 1 149.93 199.86 8.78 o 2 5 1 6252.67 6057.63 74.00 o 3 5 1 325.43 335.37 10.24 o 4 5 1 9279.01 9256.48 122.34 o 5 5 1 15.04 44.97 11.24 o 6 5 1 12111.67 11808.80 157.10 o 7 5 1 16.78 10.20 12.99 o 8 5 1 1880.00 1931.86 42.60 o 9 5 1 333.58 389.98 25.08 o 10 5 1 3390.52 3444.15 72.42 o 11 5 1 117.11 186.19 43.33 o -11 6 1 1853.89 1972.70 61.91 o -10 6 1 20.11 18.37 35.61 o -9 6 1 2772.22 2944.60 69.65 o -8 6 1 99.99 117.63 17.85 o -7 6 1 1679.60 1671.33 33.28 o -6 6 1 1556.13 1591.90 31.02 o -5 6 1 8021.89 7805.21 98.01 o -4 6 1 2345.79 2554.72 36.57 o -3 6 1 5971.42 5995.97 74.88 o -2 6 1 117.39 135.53 7.70 o -1 6 1 5228.12 4462.47 59.72 o 0 6 1 1672.85 1612.34 26.74 o 1 6 1 8702.57 8267.37 105.74 o 2 6 1 744.70 702.71 13.24 o 3 6 1 1517.51 1351.39 21.45 o 4 6 1 2316.50 2728.71 50.98 o 5 6 1 19133.73 19097.53 245.90 o 6 6 1 16.18 49.91 13.70 o 7 6 1 6664.41 6767.65 97.18 o 8 6 1 91.42 104.67 17.69 o 9 6 1 1906.97 2031.26 47.70 o 10 6 1 8.20 -0.36 24.45 o 11 6 1 1193.23 1350.49 58.98 o -11 7 1 2.92 -20.80 30.88 o -10 7 1 3391.06 3438.03 113.26 o -9 7 1 57.38 33.47 19.46 o -8 7 1 3651.83 3584.99 59.81 o -7 7 1 1.76 -10.77 13.23 o -6 7 1 4669.49 4637.53 69.38 o -5 7 1 56.34 85.21 10.80 o -4 7 1 6253.33 6012.50 76.67 o -3 7 1 498.42 656.90 14.13 o -2 7 1 1386.52 1313.56 21.49 o -1 7 1 352.29 353.66 12.85 o 0 7 1 11519.51 11414.86 192.83 o 1 7 1 125.14 219.12 8.99 o 2 7 1 9473.70 9444.43 113.74 o 3 7 1 2513.44 2604.68 36.41 o 4 7 1 12933.25 12310.38 148.71 o 5 7 1 17.24 36.78 12.41 o 6 7 1 11236.45 10649.75 143.95 o 7 7 1 12.49 -10.90 14.20 o 8 7 1 1533.78 1575.86 34.93 o 9 7 1 3.61 -19.21 19.21 o 10 7 1 2309.78 2409.83 60.44 o -10 8 1 0.03 -19.53 28.48 o -9 8 1 3376.91 3508.12 66.44 o -8 8 1 132.65 72.13 17.51 o -7 8 1 1654.06 1698.11 44.38 o -6 8 1 62.67 63.10 14.17 o -5 8 1 10729.54 10829.18 133.69 o -4 8 1 1335.02 1497.70 25.49 o -3 8 1 2413.07 2464.75 35.44 o -2 8 1 18.30 21.20 6.70 o -1 8 1 5090.05 4793.18 65.24 o 0 8 1 42.85 81.74 9.15 o 1 8 1 7001.72 6419.46 79.29 o 2 8 1 591.66 645.67 13.71 o 3 8 1 5677.81 5543.50 70.67 o 4 8 1 68.66 180.36 11.47 o 5 8 1 10129.38 9475.21 128.50 o 6 8 1 35.99 21.33 14.68 o 7 8 1 4660.99 4696.89 72.85 o 8 8 1 0.11 -15.85 15.85 o 9 8 1 2167.79 2081.94 53.33 o 10 8 1 87.08 19.81 26.65 o -10 9 1 2836.19 3079.57 93.28 o -9 9 1 22.54 9.77 22.97 o -8 9 1 2123.85 2170.13 43.76 o -7 9 1 46.87 26.13 15.32 o -6 9 1 908.25 927.29 24.20 o -5 9 1 250.49 292.47 17.09 o -4 9 1 6104.77 6057.57 78.36 o -3 9 1 60.43 95.85 9.86 o -2 9 1 723.82 708.59 16.76 o -1 9 1 22.28 62.59 9.49 o 0 9 1 9184.70 9012.16 117.07 o 1 9 1 188.20 210.01 8.94 o 2 9 1 8315.04 8010.83 98.70 o 3 9 1 122.77 178.22 11.05 o 4 9 1 8572.04 8428.09 105.33 o 5 9 1 145.38 198.30 16.70 o 6 9 1 11634.05 11405.53 154.71 o 7 9 1 12.63 4.11 17.00 o 8 9 1 774.60 772.97 38.29 o 9 9 1 202.95 253.13 29.32 o 10 9 1 1153.32 1215.06 43.14 o -10 10 1 4.93 -15.18 46.72 o -9 10 1 3250.78 3362.80 80.47 o -8 10 1 166.63 205.05 23.91 o -7 10 1 2813.79 2714.82 53.14 o -6 10 1 562.87 534.31 21.77 o -5 10 1 6719.69 6389.02 98.64 o -4 10 1 290.67 288.47 18.14 o -3 10 1 2208.51 2054.36 34.64 o -2 10 1 31.49 15.58 9.52 o -1 10 1 5315.35 5593.93 76.70 o 0 10 1 636.33 644.21 16.23 o 1 10 1 6696.26 6587.27 82.61 o 2 10 1 300.98 295.12 12.76 o 3 10 1 2639.86 2634.42 38.53 o 4 10 1 120.34 137.53 12.40 o 5 10 1 11730.20 11314.94 167.17 o 6 10 1 128.24 149.04 18.38 o 7 10 1 4587.68 4445.26 122.21 o 8 10 1 1.00 -20.05 20.05 o 9 10 1 1891.65 1879.40 104.93 o 10 10 1 2.67 -2.99 37.68 o -9 11 1 0.33 -15.00 29.00 o -8 11 1 1304.97 1264.15 35.81 o -7 11 1 137.21 138.23 21.33 o -6 11 1 3482.89 3407.57 61.57 o -5 11 1 194.83 252.04 20.84 o -4 11 1 6386.88 5993.00 84.34 o -3 11 1 17.23 20.93 11.44 o -2 11 1 2777.35 2803.02 44.05 o -1 11 1 57.97 49.46 11.65 o 0 11 1 10111.31 9591.14 130.57 o 1 11 1 146.43 182.16 12.32 o 2 11 1 4799.17 4326.08 57.92 o 3 11 1 8.61 -11.19 11.19 o 4 11 1 3223.63 3121.17 54.17 o 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