#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/19/2201990.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_2201990_Fobs loop_ _publ_author_name 'Wu, Mei-Mei' 'Zhang, Li-Yi' 'Qin, Yong-Hai' 'Chen, Zhong-Ning' _publ_section_title ; Bis[\m-bis(diphenylphosphino)methane-\k^2^P:P']bis[diacetonitrilecopper(I)] bis(hexafluorophosphate) ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m195 _journal_page_last m196 _journal_volume 59 _journal_year 2003 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 108.748 _cell_angle_gamma 90.000 _cell_length_a 22.5125 _cell_length_b 13.1916 _cell_length_c 21.6096 _exptl_crystal_F_000 2752.00 _reflns_d_resolution_high 0.8410 _[local]_cod_data_source_file fl6025Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' w in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 747.04 _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+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 72557.60 63154.84 1584.05 o 4 0 0 58755.90 46231.38 1165.90 o 6 0 0 28370.42 26973.89 689.47 o 8 0 0 5473.08 5116.76 149.24 o 10 0 0 22100.97 22046.04 578.44 o 12 0 0 32618.84 33117.20 859.27 o 14 0 0 1479.16 1725.05 88.54 o 16 0 0 6844.00 8219.49 253.10 o 18 0 0 3806.83 3868.72 154.09 o 20 0 0 1693.37 1598.79 99.88 o 22 0 0 218.16 136.73 58.28 o 24 0 0 588.27 626.54 94.55 o 1 1 0 407.59 1974.46 252.15 o 3 1 0 1231.13 445.95 14.10 o 5 1 0 15225.68 16867.32 308.13 o 7 1 0 2006.09 2140.79 52.63 o 9 1 0 6619.50 7284.82 151.28 o 11 1 0 30703.24 32215.93 589.94 o 13 1 0 200.04 262.81 34.34 o 15 1 0 7.49 -24.57 24.57 o 17 1 0 2140.35 1874.88 69.66 o 19 1 0 5247.16 5817.56 144.06 o 21 1 0 318.01 464.07 248.83 o 23 1 0 23.11 32.64 41.48 o 25 1 0 125.71 283.82 127.23 o 0 2 0 52060.16 49867.43 885.48 o 2 2 0 877.05 1233.37 59.35 o 4 2 0 81.00 90.03 28.32 o 6 2 0 13127.14 14258.71 263.24 o 8 2 0 4256.20 4659.08 97.54 o 10 2 0 8456.04 9040.77 179.13 o 12 2 0 3871.63 3638.45 180.47 o 14 2 0 850.24 1169.18 49.53 o 16 2 0 1569.41 1466.16 96.10 o 18 2 0 941.70 1168.78 79.42 o 20 2 0 1093.72 1029.30 60.58 o 22 2 0 1461.10 1435.35 95.91 o 24 2 0 834.95 853.77 73.80 o 1 3 0 37657.43 42170.47 683.30 o 3 3 0 1019.61 1057.84 52.07 o 5 3 0 12118.32 11415.04 211.27 o 7 3 0 13440.36 14759.27 274.37 o 9 3 0 3178.64 2953.58 70.96 o 11 3 0 23353.95 25360.63 537.32 o 13 3 0 67.12 75.68 27.69 o 15 3 0 3312.22 3251.88 147.50 o 17 3 0 6147.86 5180.44 188.03 o 19 3 0 5775.90 5952.47 204.71 o 21 3 0 14.99 44.98 158.45 o 23 3 0 430.36 615.85 332.08 o 0 4 0 8601.60 10706.73 197.55 o 2 4 0 2214.74 1935.05 44.88 o 4 4 0 125.32 18.26 27.30 o 6 4 0 779.29 681.71 40.34 o 8 4 0 24800.88 23670.06 433.62 o 10 4 0 26401.09 26127.89 410.94 o 12 4 0 9649.73 10487.95 210.21 o 14 4 0 235.99 219.35 35.92 o 16 4 0 8168.94 9022.65 194.33 o 18 4 0 5374.98 5481.10 139.26 o 20 4 0 2248.48 2344.64 91.72 o 22 4 0 76.03 -48.68 57.70 o 24 4 0 342.35 339.69 80.00 o 1 5 0 4390.83 6264.94 133.54 o 3 5 0 1221.17 1280.45 45.43 o 5 5 0 1077.23 674.49 37.43 o 7 5 0 5301.90 6026.05 120.91 o 9 5 0 7915.70 8744.22 289.27 o 11 5 0 6202.99 6525.88 141.39 o 13 5 0 3524.13 3325.32 160.68 o 15 5 0 341.97 375.46 68.07 o 17 5 0 1085.23 1065.98 64.25 o 19 5 0 1079.62 968.76 94.45 o 21 5 0 877.28 697.62 91.15 o 23 5 0 151.65 93.38 77.09 o 0 6 0 837.88 544.55 26.88 o 2 6 0 3970.85 4599.91 76.01 o 4 6 0 12046.79 11121.75 170.51 o 6 6 0 6128.62 5679.71 113.09 o 8 6 0 4320.26 4768.91 185.61 o 10 6 0 4458.36 4762.83 108.90 o 12 6 0 2467.38 2631.01 74.58 o 14 6 0 2412.63 2542.83 160.30 o 16 6 0 1511.89 1470.98 96.68 o 18 6 0 2171.78 2369.23 125.09 o 20 6 0 1447.25 1360.04 113.46 o 22 6 0 53.34 -64.68 69.53 o 1 7 0 1255.73 1012.04 57.01 o 3 7 0 4628.36 3295.44 59.14 o 5 7 0 9.94 3.95 14.18 o 7 7 0 19818.90 19532.86 359.94 o 9 7 0 19266.28 19407.83 897.58 o 11 7 0 2026.94 1718.16 96.00 o 13 7 0 382.31 456.26 70.79 o 15 7 0 753.54 509.40 74.67 o 17 7 0 110.04 -51.78 51.78 o 19 7 0 3330.88 3205.14 153.99 o 21 7 0 1853.30 1915.31 131.40 o 0 8 0 22095.46 23258.94 428.11 o 2 8 0 7334.51 7255.37 104.02 o 4 8 0 2005.80 2017.50 81.21 o 6 8 0 1997.19 1446.15 72.44 o 8 8 0 511.68 473.81 64.78 o 10 8 0 878.38 823.10 71.18 o 12 8 0 3223.48 4191.45 158.94 o 14 8 0 12.37 30.93 51.49 o 16 8 0 52.30 104.05 57.89 o 18 8 0 96.02 -30.84 64.49 o 20 8 0 39.90 -63.71 63.71 o 1 9 0 313.00 303.36 25.67 o 3 9 0 1737.60 1961.00 73.39 o 5 9 0 834.96 663.50 113.85 o 7 9 0 731.85 778.01 67.98 o 9 9 0 87.21 278.60 61.19 o 11 9 0 1405.39 754.64 79.23 o 13 9 0 0.82 -49.84 49.84 o 15 9 0 1080.46 984.56 98.72 o 17 9 0 147.28 -58.47 58.47 o 19 9 0 7.04 -69.92 69.92 o 0 10 0 1709.88 1815.23 91.06 o 2 10 0 5667.65 6196.56 139.81 o 4 10 0 10110.09 10014.21 254.80 o 6 10 0 10.89 -10.67 43.25 o 8 10 0 5913.02 6972.52 222.65 o 10 10 0 81.93 250.58 58.38 o 12 10 0 25.86 -51.01 51.01 o 14 10 0 92.55 107.83 59.64 o 16 10 0 12.39 -45.87 45.87 o 18 10 0 244.63 -67.59 67.59 o 1 11 0 975.55 943.04 53.85 o 3 11 0 403.08 405.43 43.07 o 5 11 0 21.49 282.04 184.68 o 7 11 0 3485.41 3422.84 139.06 o 9 11 0 1185.48 1810.96 104.83 o 11 11 0 179.99 125.77 61.00 o 13 11 0 107.37 -44.41 44.41 o 15 11 0 107.41 -1.84 64.39 o 17 11 0 378.06 251.74 83.69 o 0 12 0 1773.36 1608.97 94.35 o 2 12 0 199.66 130.55 95.91 o 4 12 0 4092.83 4057.23 338.87 o 6 12 0 713.83 1085.32 108.12 o 8 12 0 1.53 177.07 76.71 o 12 12 0 794.45 771.03 98.43 o 14 12 0 8.23 -54.40 54.40 o 16 12 0 726.59 337.66 84.75 o 1 13 0 987.93 999.15 173.68 o 3 13 0 390.34 469.26 49.74 o 5 13 0 11.90 5.62 60.61 o 7 13 0 406.69 300.81 89.02 o 9 13 0 431.93 534.61 107.93 o 0 14 0 2898.15 2255.97 117.24 o 2 14 0 561.16 573.69 71.47 o 4 14 0 5.75 70.98 71.18 o 6 14 0 1557.27 1734.65 121.80 o 8 14 0 1295.99 666.01 99.69 o 10 14 0 969.58 1326.00 134.60 o 1 15 0 228.93 194.82 66.52 o 3 15 0 183.17 283.74 81.26 o 5 15 0 310.16 363.94 89.99 o 7 15 0 89.42 -65.17 65.17 o -25 1 1 263.58 260.22 169.99 o -23 1 1 2220.75 2251.90 87.87 o -21 1 1 51.15 18.36 90.43 o -19 1 1 490.83 295.78 171.69 o -17 1 1 9258.31 8662.70 189.01 o -15 1 1 4316.24 5072.83 120.58 o -13 1 1 148.10 131.01 78.26 o -11 1 1 8.69 35.35 63.71 o -9 1 1 1762.76 1985.53 52.42 o -7 1 1 12048.93 13282.40 246.92 o -5 1 1 16846.11 15958.78 290.44 o -3 1 1 7333.18 6929.77 127.26 o -1 1 1 45937.63 56258.84 3128.92 o 1 1 1 77788.96 72280.09 1281.07 o 3 1 1 12740.80 9653.64 187.74 o 5 1 1 845.61 1017.95 30.22 o 7 1 1 149.06 67.46 36.61 o 9 1 1 11014.45 11331.27 444.09 o 11 1 1 9132.81 9021.80 181.81 o 13 1 1 6174.70 5781.11 221.53 o 15 1 1 678.00 1073.17 168.34 o 17 1 1 3601.94 3292.43 129.41 o 19 1 1 51.47 103.90 39.49 o 21 1 1 153.91 101.44 44.70 o 23 1 1 1394.28 1265.10 80.66 o -24 2 1 249.95 419.81 62.62 o -22 2 1 1835.60 1989.88 83.32 o -20 2 1 661.29 499.03 64.00 o -18 2 1 13411.91 14834.98 404.09 o -16 2 1 17722.14 17428.96 432.06 o -14 2 1 654.53 454.11 106.67 o -12 2 1 4865.57 4769.37 122.38 o -10 2 1 1114.58 1044.28 45.38 o -8 2 1 112.70 74.87 17.25 o -6 2 1 11893.64 13962.31 257.09 o -4 2 1 41438.21 41929.39 747.87 o -2 2 1 166051.92 139705.27 3336.39 o 0 2 1 113728.00 96132.09 1391.09 o 2 2 1 29083.98 23363.11 542.32 o 4 2 1 101974.09 108784.03 1931.58 o 6 2 1 21402.84 21707.06 396.02 o 8 2 1 10667.81 9424.65 185.02 o 10 2 1 32821.87 32001.12 792.07 o 12 2 1 9535.82 9370.92 190.43 o 14 2 1 476.30 610.01 42.71 o 16 2 1 7335.45 8038.40 176.30 o 18 2 1 5200.82 4686.39 173.29 o 20 2 1 1177.40 1029.38 80.20 o 22 2 1 6.41 123.48 51.69 o 24 2 1 150.95 246.20 200.20 o -25 3 1 45.85 173.00 82.91 o -23 3 1 0.88 67.18 72.68 o -21 3 1 1717.45 1643.28 79.03 o -19 3 1 433.61 565.29 73.12 o -17 3 1 593.31 678.99 48.39 o -15 3 1 4.06 50.79 29.87 o -13 3 1 461.70 317.32 34.15 o -11 3 1 19610.53 21403.02 398.92 o -9 3 1 20129.18 21255.66 392.50 o -7 3 1 13476.74 13656.62 339.99 o -5 3 1 209.34 42.56 12.72 o -3 3 1 3616.21 3751.79 185.94 o -1 3 1 22004.98 23160.18 338.85 o 1 3 1 1255.94 983.25 57.88 o 3 3 1 70359.95 73157.76 1366.00 o 5 3 1 4180.79 4538.50 91.28 o 7 3 1 1326.31 1537.79 59.54 o 9 3 1 3096.37 3729.62 130.62 o 11 3 1 24.18 27.52 25.32 o 13 3 1 1043.04 1168.40 76.17 o 15 3 1 0.42 -20.52 95.32 o 17 3 1 908.92 959.91 206.41 o 19 3 1 9450.07 9693.90 248.69 o 21 3 1 2193.23 2182.17 126.79 o 23 3 1 25.09 94.18 116.66 o -24 4 1 11.62 85.82 75.93 o -22 4 1 561.29 595.22 92.12 o -20 4 1 340.31 663.70 205.92 o -18 4 1 4471.99 5305.88 133.98 o -16 4 1 2144.03 1872.66 199.28 o -14 4 1 1184.84 1650.22 63.95 o -12 4 1 2943.66 3042.75 79.21 o -10 4 1 1369.26 1210.31 65.07 o -8 4 1 865.80 1053.99 37.03 o -6 4 1 1458.14 1276.35 51.98 o -4 4 1 9680.44 10022.74 184.68 o -2 4 1 256.43 492.95 135.94 o 0 4 1 44368.32 45936.84 579.99 o 2 4 1 1908.42 2507.14 77.08 o 4 4 1 3537.90 3549.37 73.19 o 6 4 1 1840.96 1910.82 48.13 o 8 4 1 1103.04 1061.60 69.00 o 10 4 1 5915.00 6383.22 134.79 o 12 4 1 12867.89 13828.21 268.52 o 14 4 1 1744.14 1867.43 54.62 o 16 4 1 1677.56 1967.04 74.94 o 18 4 1 1914.64 2171.11 206.44 o 20 4 1 374.40 489.43 130.74 o 22 4 1 144.27 170.22 93.19 o 24 4 1 3.99 -60.80 60.80 o -23 5 1 89.58 -63.23 63.23 o -21 5 1 171.18 360.83 82.52 o -19 5 1 2722.80 2545.34 134.11 o -17 5 1 1112.92 985.34 89.70 o -15 5 1 2261.47 2530.09 134.60 o -13 5 1 1295.07 1266.14 90.21 o -11 5 1 9508.27 9506.38 189.11 o -9 5 1 47560.26 47644.80 858.19 o -7 5 1 20575.26 22065.68 402.72 o -5 5 1 27322.91 27043.73 853.26 o -3 5 1 17689.07 19044.07 282.56 o -1 5 1 9958.88 9407.11 171.18 o 1 5 1 38722.21 40106.64 508.61 o 3 5 1 37626.58 40428.75 591.51 o 5 5 1 64.34 134.18 69.72 o 7 5 1 15102.16 15675.28 291.97 o 9 5 1 3347.75 3175.51 142.84 o 11 5 1 1108.00 1035.85 46.50 o 13 5 1 81.90 -21.29 87.86 o 15 5 1 1055.28 823.14 54.55 o 17 5 1 4271.98 4145.66 117.15 o 19 5 1 7843.09 9147.18 391.43 o 21 5 1 1973.69 2423.05 141.29 o 23 5 1 290.12 310.02 91.54 o -22 6 1 28.98 -60.70 60.70 o -20 6 1 542.81 561.47 85.04 o -18 6 1 586.73 516.67 83.11 o -16 6 1 1445.39 1425.98 100.56 o -14 6 1 1217.05 930.74 81.17 o -12 6 1 5.26 -28.21 74.52 o -10 6 1 9499.14 9013.07 178.33 o -8 6 1 20749.64 20876.23 603.70 o -6 6 1 743.94 764.63 33.79 o -4 6 1 1650.81 1860.35 110.38 o -2 6 1 5789.88 5666.15 91.31 o 0 6 1 7002.58 7936.54 108.20 o 2 6 1 12199.11 12445.56 185.68 o 4 6 1 15841.92 16268.69 306.33 o 6 6 1 846.57 506.02 26.33 o 8 6 1 15632.57 16456.20 307.76 o 10 6 1 11813.68 12437.26 241.04 o 12 6 1 2036.31 2074.01 77.63 o 14 6 1 8.19 71.87 34.37 o 16 6 1 94.37 -16.78 49.07 o 18 6 1 987.33 914.16 91.45 o 20 6 1 1755.38 1765.00 117.24 o 22 6 1 1543.87 1532.85 118.50 o -21 7 1 432.91 250.48 85.34 o -19 7 1 3.75 -55.18 55.18 o -17 7 1 1001.91 911.45 88.15 o -15 7 1 7.46 -32.00 32.00 o -13 7 1 2440.49 2946.12 133.92 o -11 7 1 3571.46 3812.38 142.45 o -9 7 1 7.57 -33.07 33.07 o -7 7 1 1685.85 1814.97 80.97 o -5 7 1 7302.95 8345.63 158.62 o -3 7 1 1972.36 1493.81 112.76 o -1 7 1 2606.36 3031.55 49.84 o 1 7 1 659.50 811.72 22.76 o 3 7 1 4162.38 4271.15 73.33 o 5 7 1 6853.17 7332.40 144.20 o 7 7 1 2177.32 2477.86 150.36 o 9 7 1 4630.23 4724.42 196.08 o 11 7 1 1190.55 1521.89 91.06 o 13 7 1 241.57 359.96 68.95 o 15 7 1 2880.54 2620.20 125.97 o 17 7 1 512.80 474.20 73.60 o 19 7 1 157.14 105.41 62.64 o 21 7 1 34.71 60.61 70.01 o -22 8 1 222.14 35.20 80.97 o -20 8 1 387.69 270.26 79.81 o -18 8 1 13.72 18.91 60.12 o -16 8 1 1995.73 2227.27 123.16 o -14 8 1 2165.61 2267.80 121.99 o -12 8 1 391.64 191.81 66.43 o -10 8 1 8710.43 9592.53 285.10 o -8 8 1 12931.41 13512.93 374.99 o -6 8 1 3629.67 3836.53 128.00 o -4 8 1 975.71 692.84 120.15 o -2 8 1 295.33 149.63 126.74 o 0 8 1 6410.55 6647.70 95.80 o 2 8 1 12617.42 14397.11 307.47 o 4 8 1 3393.26 3297.05 122.03 o 6 8 1 1356.97 1356.33 43.13 o 8 8 1 7513.76 9035.13 264.35 o 10 8 1 1694.10 1947.89 103.18 o 12 8 1 956.56 595.51 78.06 o 14 8 1 78.82 86.69 59.64 o 16 8 1 15.37 -39.56 39.56 o 18 8 1 587.05 607.53 87.57 o 20 8 1 1559.01 1381.76 113.26 o -21 9 1 390.12 396.62 92.22 o -19 9 1 55.18 -60.90 60.90 o -17 9 1 109.20 -60.51 60.51 o -15 9 1 3768.49 3716.76 167.76 o -13 9 1 1893.77 1958.07 114.33 o -11 9 1 36.04 37.43 58.96 o -9 9 1 14467.58 15459.66 430.07 o -7 9 1 562.48 615.00 64.29 o -5 9 1 2202.89 1971.91 121.31 o -3 9 1 3113.05 2936.18 84.72 o -1 9 1 2749.30 2760.73 121.60 o 1 9 1 15033.84 14652.54 197.23 o 3 9 1 23874.68 25255.17 383.90 o 5 9 1 12436.17 14511.27 395.36 o 7 9 1 2710.25 2968.14 119.28 o 9 9 1 6821.14 7201.96 224.98 o 11 9 1 1794.61 2080.26 109.00 o 13 9 1 3028.91 3477.73 147.50 o 15 9 1 1302.63 1122.55 92.22 o 17 9 1 16.82 -12.90 59.54 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124.37 o 9 11 1 1981.83 2082.20 107.54 o 11 11 1 3327.46 3176.72 143.52 o 13 11 1 333.12 122.19 70.69 o 15 11 1 93.89 79.52 65.94 o 17 11 1 170.24 67.11 72.63 o -16 12 1 991.41 870.33 104.15 o -14 12 1 1167.85 1001.92 99.30 o -12 12 1 0.87 -57.70 57.70 o -10 12 1 507.58 434.24 79.13 o -6 12 1 515.69 886.62 99.20 o -4 12 1 1512.17 1598.37 108.95 o -2 12 1 567.81 685.50 51.35 o 0 12 1 940.99 925.93 54.26 o 2 12 1 6023.48 6528.41 152.72 o 4 12 1 1745.28 1621.12 75.08 o 6 12 1 1789.62 2137.66 117.72 o 8 12 1 864.80 867.52 100.95 o 12 12 1 1687.53 1452.26 113.26 o 14 12 1 709.06 460.81 79.61 o -9 13 1 2132.01 2505.87 155.45 o -7 13 1 5722.78 5336.40 208.98 o -5 13 1 3056.91 3152.74 240.54 o -3 13 1 675.60 830.28 60.69 o -1 13 1 1990.66 1820.14 106.72 o 1 13 1 3567.95 3315.31 216.01 o 3 13 1 1593.07 1458.76 102.89 o 5 13 1 0.28 -47.32 63.03 o 7 13 1 224.44 298.48 88.73 o 9 13 1 36.07 19.69 76.71 o -10 14 1 3.36 -72.54 72.54 o -8 14 1 49.32 67.78 73.99 o -6 14 1 267.79 149.34 70.60 o -4 14 1 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