#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/10/2201054.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_2201054_Fobs loop_ _publ_author_name 'Li, Yi-Zhi' 'Liu, Jia-Cheng' 'Qu, Jian-Qiang' 'Wang, Liu-Fang' 'Xia, Chun-Gu' 'Niu, Jian-Zhong' _publ_section_title ; Bis[1,2-bis(diphenylphosphino)ethene]nickel(II) diperchlorate ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m237 _journal_page_last m238 _journal_volume 58 _journal_year 2002 _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 90.00 _cell_angle_beta 95.26 _cell_angle_gamma 90.00 _cell_length_a 10.845 _cell_length_b 16.198 _cell_length_c 13.198 _exptl_crystal_F_000 1084.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file cf6161Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' CF6161' _shelx_refln_list_code 4 _shelx_f_calc_maximum 258.31 _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 0 237.86 214.66 32.06 o 4 0 0 9362.59 9933.00 1187.50 o 6 0 0 2276.06 2327.76 183.75 o 8 0 0 172.93 143.48 28.20 o 10 0 0 117.77 105.85 24.89 o 12 0 0 83.77 85.06 0.02 o 1 1 0 14069.60 14341.19 613.96 o 2 1 0 80.44 76.79 24.94 o 3 1 0 2832.78 2775.83 133.97 o 4 1 0 1348.25 1303.09 71.26 o 5 1 0 8818.99 8680.83 354.58 o 6 1 0 887.80 881.58 58.39 o 7 1 0 2.22 3.40 0.08 o 8 1 0 472.27 458.28 44.43 o 9 1 0 1509.25 1523.51 93.63 o 10 1 0 0.36 0.12 38.58 o 11 1 0 6.93 5.06 7.58 o 12 1 0 36.43 30.53 69.30 o 0 2 0 8821.53 8968.04 380.53 o 1 2 0 9823.75 10362.89 397.29 o 2 2 0 21791.00 21365.13 441.11 o 3 2 0 0.88 31.20 94.22 o 4 2 0 3296.84 3286.89 170.71 o 5 2 0 202.16 193.21 42.61 o 6 2 0 2310.57 2165.60 93.16 o 7 2 0 94.53 122.67 114.56 o 8 2 0 505.01 537.14 50.17 o 9 2 0 208.22 188.10 36.60 o 10 2 0 620.31 640.50 55.16 o 11 2 0 143.46 148.17 4.25 o 12 2 0 0.86 0.80 27.94 o 1 3 0 1948.53 1832.60 78.37 o 2 3 0 2448.25 2544.71 115.09 o 3 3 0 43.23 56.43 24.97 o 4 3 0 410.71 424.25 33.70 o 5 3 0 1397.05 1416.49 68.38 o 6 3 0 38.34 46.88 41.91 o 7 3 0 56.72 59.03 18.23 o 8 3 0 389.21 385.63 42.75 o 9 3 0 766.20 741.61 52.05 o 10 3 0 7.46 5.21 8.38 o 11 3 0 325.27 338.00 45.47 o 12 3 0 147.19 142.87 24.51 o 0 4 0 6858.63 5997.42 309.49 o 1 4 0 4318.53 4193.50 217.19 o 2 4 0 60.31 70.62 0.02 o 3 4 0 7637.29 7267.07 346.89 o 4 4 0 10.31 14.79 10.82 o 5 4 0 6.28 1.71 0.08 o 6 4 0 695.34 622.24 40.34 o 7 4 0 2.03 19.04 22.19 o 8 4 0 48.61 51.05 9.87 o 9 4 0 71.21 64.24 17.60 o 10 4 0 1742.88 1743.51 103.89 o 11 4 0 0.85 0.90 0.08 o 12 4 0 101.00 103.92 39.36 o 1 5 0 5.00 4.31 0.08 o 2 5 0 1571.76 1517.64 55.70 o 3 5 0 3294.67 3166.35 173.50 o 4 5 0 133.84 142.36 6.99 o 5 5 0 4419.03 4283.75 183.45 o 6 5 0 3.62 2.96 2.92 o 7 5 0 603.66 622.97 51.75 o 8 5 0 59.35 58.26 21.22 o 9 5 0 904.05 878.18 66.51 o 10 5 0 21.00 19.29 0.01 o 11 5 0 545.58 570.20 3.81 o 12 5 0 0.82 0.54 0.08 o 0 6 0 434.87 461.38 5.27 o 1 6 0 382.06 382.44 32.69 o 2 6 0 7051.37 7711.85 305.46 o 3 6 0 1300.98 1362.16 62.42 o 4 6 0 1657.49 1279.58 77.95 o 5 6 0 1863.73 2051.17 115.63 o 6 6 0 934.59 1025.37 67.47 o 7 6 0 763.80 714.48 59.72 o 8 6 0 22.75 25.92 18.84 o 9 6 0 8.22 12.63 30.80 o 10 6 0 899.47 900.04 70.59 o 11 6 0 51.99 47.28 8.08 o 12 6 0 7.02 5.52 0.01 o 1 7 0 3758.59 3643.99 186.72 o 2 7 0 223.69 349.59 34.57 o 3 7 0 1880.46 1900.00 91.57 o 4 7 0 54.81 41.10 13.79 o 5 7 0 3369.51 3444.81 152.82 o 6 7 0 1.18 0.86 10.06 o 7 7 0 89.11 94.89 64.69 o 8 7 0 1304.27 1268.29 77.64 o 9 7 0 123.04 124.10 39.78 o 10 7 0 1.00 2.42 251.45 o 11 7 0 32.07 30.28 11.48 o 0 8 0 1227.92 1215.54 67.80 o 1 8 0 1289.62 1447.17 65.69 o 2 8 0 4091.43 3963.93 193.93 o 3 8 0 116.79 179.54 24.06 o 4 8 0 4590.54 4425.01 130.04 o 5 8 0 242.60 303.23 39.05 o 6 8 0 1375.03 1376.27 83.99 o 7 8 0 37.89 48.17 85.56 o 8 8 0 3.35 5.96 0.01 o 9 8 0 44.61 49.25 17.60 o 10 8 0 312.80 311.68 57.52 o 11 8 0 1.40 1.98 0.08 o 1 9 0 5231.04 5058.23 215.30 o 2 9 0 377.20 326.09 36.77 o 3 9 0 1577.11 1623.94 77.22 o 4 9 0 525.09 424.85 45.05 o 5 9 0 3318.42 3410.25 107.38 o 6 9 0 407.96 350.35 41.56 o 7 9 0 60.71 58.69 26.54 o 8 9 0 3.39 2.62 0.08 o 9 9 0 386.21 402.26 53.08 o 10 9 0 164.58 158.43 21.32 o 11 9 0 122.63 123.89 27.38 o 0 10 0 5171.31 4910.88 226.60 o 1 10 0 537.28 515.87 43.99 o 2 10 0 213.51 227.82 39.85 o 3 10 0 236.18 276.48 36.77 o 4 10 0 2185.38 2338.61 120.75 o 5 10 0 783.47 820.20 65.15 o 6 10 0 229.81 245.83 36.32 o 8 10 0 98.13 98.60 28.81 o 9 10 0 1.25 1.73 5.66 o 10 10 0 378.88 386.44 58.18 o 1 11 0 656.99 657.77 55.95 o 2 11 0 329.25 386.08 48.13 o 3 11 0 4.91 8.82 1.41 o 4 11 0 50.28 57.22 0.01 o 5 11 0 517.05 502.80 53.12 o 6 11 0 529.12 530.05 52.66 o 7 11 0 264.74 263.78 53.12 o 8 11 0 199.33 202.66 35.09 o 9 11 0 271.77 282.53 43.58 o 10 11 0 34.44 35.89 13.40 o 0 12 0 127.57 86.04 23.89 o 1 12 0 28.72 25.13 0.01 o 2 12 0 775.81 694.34 50.32 o 3 12 0 70.07 65.36 22.74 o 4 12 0 448.50 427.02 56.16 o 5 12 0 38.20 34.76 0.01 o 6 12 0 34.20 32.63 39.41 o 7 12 0 127.04 122.19 38.97 o 8 12 0 163.08 142.24 35.62 o 9 12 0 0.17 0.16 0.08 o 10 12 0 466.02 489.43 73.69 o 1 13 0 3.77 5.13 14.86 o 2 13 0 18.68 16.50 0.01 o 3 13 0 13.90 21.14 36.51 o 4 13 0 150.62 177.83 41.56 o 5 13 0 394.16 372.67 48.90 o 6 13 0 99.15 110.49 25.67 o 7 13 0 161.20 154.97 41.91 o 8 13 0 33.50 35.91 23.10 o 9 13 0 194.12 196.56 49.14 o 0 14 0 1970.73 1958.70 135.47 o 1 14 0 20.84 23.67 3.49 o 2 14 0 477.96 409.06 55.49 o 3 14 0 17.18 16.23 0.01 o 4 14 0 476.53 473.17 51.86 o 5 14 0 237.22 228.55 42.75 o 6 14 0 381.53 375.54 38.80 o 7 14 0 73.89 73.62 24.31 o 8 14 0 50.89 51.14 56.48 o 1 15 0 1035.73 1021.05 73.34 o 2 15 0 16.87 12.68 13.83 o 3 15 0 357.52 377.26 49.25 o 4 15 0 73.66 78.21 31.85 o 5 15 0 369.74 358.55 50.57 o 6 15 0 34.22 27.35 15.14 o 7 15 0 19.03 17.32 0.01 o 8 15 0 14.69 18.68 0.01 o 0 16 0 535.74 582.07 56.84 o 1 16 0 18.91 19.85 0.01 o 2 16 0 383.92 386.78 46.45 o 3 16 0 31.38 30.36 0.01 o 4 16 0 74.03 89.98 20.04 o 5 16 0 61.61 63.59 25.88 o 6 16 0 254.60 250.62 48.09 o 7 16 0 0.73 0.24 0.62 o 1 17 0 474.87 487.15 61.45 o 2 17 0 58.98 69.29 22.91 o 3 17 0 316.92 314.61 56.73 o 4 17 0 4.67 8.11 6.82 o 5 17 0 339.12 360.72 69.67 o 6 17 0 22.38 25.46 0.01 o 0 18 0 261.96 248.50 56.22 o 1 18 0 20.90 21.98 0.01 o 2 18 0 173.76 175.00 0.02 o 3 18 0 61.69 58.69 28.53 o 4 18 0 117.07 107.69 38.50 o 1 19 0 124.24 125.67 37.49 o -11 0 1 133.14 112.44 32.97 o -9 0 1 1030.56 1119.60 69.56 o -7 0 1 416.26 469.53 26.19 o -3 0 1 33789.12 33220.51 1504.34 o -1 0 1 19958.64 20692.98 868.13 o 1 0 1 12316.30 12118.52 586.72 o 3 0 1 6829.58 6492.67 314.26 o 7 0 1 40.45 44.59 26.33 o 9 0 1 545.65 553.04 50.17 o 11 0 1 27.19 21.67 12.94 o -12 1 1 8.54 6.80 0.01 o -11 1 1 75.37 77.75 27.90 o -10 1 1 829.20 826.95 64.24 o -9 1 1 115.24 98.67 19.69 o -8 1 1 63.43 83.38 15.94 o -7 1 1 872.96 857.85 65.17 o -6 1 1 1579.56 1791.88 82.77 o -5 1 1 1754.23 1786.05 79.20 o -4 1 1 4713.01 4773.43 214.99 o -3 1 1 3972.34 4043.74 193.84 o -2 1 1 1125.99 1098.38 53.08 o -1 1 1 1210.75 1090.07 75.87 o 0 1 1 16474.81 16027.83 0.24 o 1 1 1 111.23 139.17 9.61 o 2 1 1 1166.42 1094.90 96.88 o 3 1 1 3379.76 3408.67 177.22 o 4 1 1 2717.68 2665.91 159.98 o 5 1 1 1.65 2.35 0.08 o 7 1 1 0.04 0.19 0.05 o 8 1 1 4.21 1.91 7.70 o 9 1 1 316.41 305.47 49.45 o 10 1 1 1066.96 1065.19 72.64 o 11 1 1 86.42 92.71 38.15 o 12 1 1 72.72 76.63 0.02 o -12 2 1 4.87 9.73 0.01 o -11 2 1 215.31 207.98 54.08 o -10 2 1 150.76 158.58 44.46 o -9 2 1 305.78 300.23 48.61 o -8 2 1 35.04 30.12 25.21 o -7 2 1 3.25 6.51 0.08 o -6 2 1 3792.13 3807.46 139.61 o -5 2 1 3013.65 2863.41 146.15 o -4 2 1 39.62 33.90 25.65 o -3 2 1 1099.69 1103.26 65.69 o -2 2 1 66725.18 68567.45 2117.40 o -1 2 1 822.68 814.87 45.58 o 0 2 1 1981.70 2030.52 272.51 o 2 2 1 2314.38 2408.41 106.69 o 3 2 1 75.88 74.07 27.66 o 4 2 1 473.65 449.72 60.51 o 5 2 1 2712.00 2816.82 167.53 o 6 2 1 265.19 244.56 3.81 o 7 2 1 83.09 70.71 25.65 o 8 2 1 795.75 785.09 57.63 o 9 2 1 639.98 668.37 73.91 o 10 2 1 8.67 13.58 35.36 o 11 2 1 85.67 83.63 19.40 o 12 2 1 119.50 115.81 27.87 o -12 3 1 25.05 23.79 16.59 o -11 3 1 85.13 88.67 32.83 o -10 3 1 1319.20 1345.80 89.23 o -9 3 1 3.27 2.27 0.08 o -8 3 1 76.99 60.35 16.80 o -7 3 1 66.50 66.69 95.62 o -6 3 1 2806.64 2826.00 165.95 o -5 3 1 1877.08 2058.33 98.74 o -4 3 1 2499.04 2637.31 74.33 o -3 3 1 7991.70 7956.41 331.53 o -2 3 1 1968.72 2172.83 80.48 o -1 3 1 6694.01 6399.46 313.86 o 0 3 1 1182.83 1275.55 107.29 o 1 3 1 214.53 164.80 25.98 o 2 3 1 67.38 17.66 34.50 o 3 3 1 2666.81 2860.46 155.06 o 4 3 1 3908.69 3857.62 182.30 o 5 3 1 3556.24 3938.63 189.69 o 6 3 1 110.15 139.76 30.65 o 7 3 1 18.09 15.25 35.29 o 8 3 1 615.63 608.10 53.43 o 9 3 1 441.95 408.76 40.23 o 10 3 1 760.07 772.72 60.61 o 11 3 1 2.64 4.15 6.82 o 12 3 1 30.68 35.44 40.06 o -12 4 1 18.73 18.40 0.01 o -11 4 1 769.74 782.19 62.34 o -10 4 1 217.26 238.45 48.40 o -9 4 1 1282.08 1272.24 81.04 o -8 4 1 297.02 299.36 33.42 o -7 4 1 288.23 341.12 38.35 o -6 4 1 17.74 29.40 12.61 o -5 4 1 4597.08 4481.17 188.50 o -4 4 1 63.57 55.57 26.19 o -3 4 1 7506.56 7818.13 319.03 o -2 4 1 5161.59 5458.38 182.72 o -1 4 1 8107.91 7569.08 340.75 o 0 4 1 40493.50 39970.77 2485.57 o 1 4 1 11.25 17.40 17.60 o 2 4 1 4557.48 4159.30 201.16 o 3 4 1 86.10 85.75 58.72 o 4 4 1 1915.20 1891.56 94.43 o 5 4 1 365.10 401.14 53.21 o 6 4 1 359.81 309.62 31.09 o 7 4 1 47.84 40.12 16.33 o 8 4 1 193.67 200.57 43.02 o 9 4 1 1225.00 1213.33 72.18 o 10 4 1 53.08 52.27 61.04 o 11 4 1 250.35 278.71 41.91 o 12 4 1 0.02 0.45 1.41 o -12 5 1 151.10 140.72 34.92 o -11 5 1 8.38 6.91 117.41 o -10 5 1 1734.55 1732.33 105.03 o -9 5 1 270.86 260.35 43.58 o -8 5 1 273.89 252.94 43.48 o -7 5 1 8.93 19.33 10.76 o -6 5 1 600.14 602.02 48.21 o -5 5 1 1027.83 946.84 47.44 o -4 5 1 167.60 186.34 22.00 o -3 5 1 234.57 273.02 35.45 o -2 5 1 6765.63 6771.63 306.56 o -1 5 1 318.03 266.06 39.11 o 0 5 1 8220.90 8368.50 460.82 o 1 5 1 2095.56 2121.27 73.76 o 2 5 1 122.34 168.22 26.12 o 3 5 1 75.18 94.26 39.29 o 4 5 1 8128.18 8468.48 401.48 o 5 5 1 3.32 16.76 15.93 o 6 5 1 167.58 171.29 32.27 o 7 5 1 704.32 743.90 58.25 o 8 5 1 720.69 716.54 56.78 o 9 5 1 1.71 0.58 15.72 o 10 5 1 296.60 291.61 43.27 o 11 5 1 137.01 120.07 32.06 o 12 5 1 92.08 93.01 19.75 o -12 6 1 12.92 11.81 0.01 o -11 6 1 124.93 137.41 35.50 o -9 6 1 706.02 673.81 62.65 o -8 6 1 294.46 296.45 39.36 o -7 6 1 6.65 14.68 295.10 o -6 6 1 974.50 884.35 68.94 o -5 6 1 10823.63 11157.97 473.52 o -4 6 1 1021.11 1033.86 62.24 o -3 6 1 62.40 99.16 9.26 o -2 6 1 1986.83 2000.10 113.67 o -1 6 1 6559.77 6848.17 281.62 o 0 6 1 6936.94 7135.61 967.03 o 1 6 1 2949.29 2703.00 143.27 o 2 6 1 26.91 30.91 24.31 o 4 6 1 13.85 14.63 7.34 o 5 6 1 4456.90 4014.73 195.50 o 6 6 1 2.49 9.07 25.21 o 7 6 1 9.54 16.24 25.44 o 8 6 1 436.37 419.50 48.19 o 9 6 1 672.42 636.84 46.67 o 10 6 1 170.37 148.40 57.63 o 11 6 1 48.53 50.58 80.67 o 12 6 1 20.80 24.54 23.57 o -11 7 1 2.20 1.71 36.95 o -10 7 1 165.09 177.88 31.95 o -9 7 1 45.69 51.30 19.07 o -8 7 1 4.99 9.78 0.01 o -7 7 1 58.74 41.14 20.69 o -6 7 1 2292.42 2119.92 110.00 o -5 7 1 3150.52 3282.33 378.64 o -4 7 1 1469.12 1599.13 94.21 o -3 7 1 3947.34 3580.26 180.18 o -2 7 1 3.56 9.18 20.19 o -1 7 1 121.24 109.65 22.74 o 0 7 1 6737.78 6606.39 254.47 o 1 7 1 1116.59 1225.18 138.08 o 2 7 1 26.27 42.54 7.68 o 3 7 1 37.39 51.49 29.35 o 4 7 1 1534.04 1600.37 98.51 o 5 7 1 621.54 657.31 46.87 o 6 7 1 100.59 82.57 21.37 o 7 7 1 139.99 138.32 22.66 o 8 7 1 367.68 394.81 41.09 o 9 7 1 70.66 75.95 23.16 o 10 7 1 256.82 261.16 43.48 o 11 7 1 6.73 6.89 0.01 o -11 8 1 18.05 21.45 47.22 o -10 8 1 79.15 83.26 27.01 o -9 8 1 77.24 67.79 24.94 o -8 8 1 3.92 6.83 12.85 o -7 8 1 52.08 64.90 19.28 o -6 8 1 267.35 340.43 45.40 o -5 8 1 4467.13 4493.59 206.82 o -4 8 1 262.67 303.03 31.50 o -3 8 1 3.79 6.36 83.14 o -2 8 1 0.31 6.91 1.33 o -1 8 1 4487.80 4326.64 192.95 o 0 8 1 0.31 7.10 6.91 o 1 8 1 4788.53 4879.86 218.44 o 2 8 1 18.68 31.36 76.06 o 3 8 1 2430.96 2353.24 141.18 o 4 8 1 129.42 156.13 22.28 o 5 8 1 2449.05 2347.20 125.72 o 6 8 1 56.30 61.63 25.92 o 7 8 1 14.49 12.27 0.01 o 8 8 1 155.79 153.51 48.40 o 9 8 1 782.77 754.44 70.16 o 10 8 1 28.04 23.54 16.48 o 11 8 1 71.48 70.16 13.36 o -11 9 1 11.26 8.58 0.01 o -10 9 1 52.93 53.78 26.09 o -9 9 1 68.58 68.69 19.60 o -8 9 1 12.62 12.96 0.01 o -7 9 1 130.71 146.94 2.15 o -6 9 1 1111.26 1020.03 73.09 o -5 9 1 280.63 247.78 36.18 o -4 9 1 884.73 875.06 58.67 o -3 9 1 479.85 524.73 45.89 o -2 9 1 1162.21 1284.04 76.27 o -1 9 1 578.88 729.31 55.51 o 0 9 1 7675.19 7787.82 320.86 o 1 9 1 51.78 98.34 21.58 o 2 9 1 913.39 871.77 51.67 o 3 9 1 18.19 19.39 0.01 o 4 9 1 3215.84 3314.73 164.28 o 5 9 1 26.16 24.97 3.67 o 6 9 1 2495.86 2426.18 128.08 o 7 9 1 644.35 631.01 43.99 o 8 9 1 173.12 167.03 23.82 o 9 9 1 10.61 10.39 0.08 o 10 9 1 487.52 480.55 61.19 o 11 9 1 64.81 63.05 6.47 o -11 10 1 209.60 199.37 52.63 o -10 10 1 1.31 1.20 0.08 o -9 10 1 64.96 75.57 15.08 o -8 10 1 377.93 398.59 48.64 o -7 10 1 294.72 327.77 54.02 o -6 10 1 423.68 428.03 45.85 o -5 10 1 473.87 486.08 47.22 o -4 10 1 39.25 67.10 19.64 o -3 10 1 950.59 818.64 300.06 o -2 10 1 122.44 104.93 19.21 o -1 10 1 759.58 825.86 58.88 o 0 10 1 2608.56 2469.43 8.93 o 1 10 1 779.59 885.22 50.90 o 2 10 1 149.43 127.25 26.16 o 3 10 1 409.89 305.15 39.73 o 4 10 1 51.14 41.07 17.86 o 5 10 1 1775.66 1779.51 103.65 o 6 10 1 272.93 276.82 45.26 o 8 10 1 60.94 59.96 39.18 o 9 10 1 826.45 866.95 70.16 o 10 10 1 131.38 136.94 33.54 o -10 11 1 484.34 485.91 63.53 o -9 11 1 12.41 9.96 0.01 o -8 11 1 150.94 139.49 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