#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2200297.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_2200297_Fobs loop_ _publ_author_name 'Fun, Hoong-Kun' 'Chantrapromma, Suchada' 'Razak, Ibrahim Abdul' 'Zhang, Qian-Feng' 'Xin, Xinquan' _publ_section_title ; Bis(\m-diphenylthiophosphinito-S:P)bis[(\h^5^-cyclopentadienyl)nickel(II)] ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m190 _journal_page_last m191 _journal_volume 57 _journal_year 2001 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 94.560 _cell_angle_gamma 90.000 _cell_length_a 9.4231 _cell_length_b 14.5514 _cell_length_c 22.2014 _exptl_crystal_F_000 1408.00 _reflns_d_resolution_high 0.7498 _[local]_cod_data_source_file cv6016Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' hkz09m in P2(1)/c 27/9/99' _shelx_refln_list_code 4 _shelx_f_calc_maximum 249.48 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 14.35 19.10 9.79 o 3 0 0 17484.82 19313.58 1372.47 o 4 0 0 9560.38 10745.33 768.96 o 5 0 0 5036.49 4671.01 264.91 o 6 0 0 14838.40 15716.30 872.86 o 7 0 0 13268.02 14336.85 798.61 o 8 0 0 6025.87 6600.36 375.09 o 9 0 0 2335.69 2385.03 145.40 o 10 0 0 118.17 71.18 31.84 o 11 0 0 123.34 141.43 37.78 o 12 0 0 578.90 624.72 78.20 o 2 1 0 13.28 31.27 6.53 o 3 1 0 1393.90 1530.47 71.54 o 4 1 0 5542.90 6359.61 281.40 o 5 1 0 161.89 150.27 14.12 o 6 1 0 13.04 30.23 9.22 o 7 1 0 3370.79 3550.21 145.65 o 8 1 0 174.03 196.58 17.60 o 9 1 0 2511.80 2745.84 131.30 o 10 1 0 3263.19 3395.40 160.47 o 11 1 0 0.03 -5.52 17.94 o 12 1 0 160.10 194.92 33.24 o 1 2 0 39413.76 34390.39 1535.42 o 2 2 0 820.61 695.25 34.37 o 3 2 0 14620.99 15134.56 581.78 o 4 2 0 14532.48 15679.47 684.94 o 5 2 0 6471.48 6357.83 331.62 o 6 2 0 7572.39 8059.42 356.76 o 7 2 0 5585.82 6054.29 242.75 o 8 2 0 1433.39 1545.51 68.97 o 9 2 0 1457.30 1524.23 78.39 o 10 2 0 300.94 367.77 31.40 o 11 2 0 156.73 148.78 29.18 o 12 2 0 214.08 214.84 46.91 o 1 3 0 20320.71 21162.58 1248.46 o 2 3 0 1145.43 1087.68 80.45 o 3 3 0 843.49 858.28 37.58 o 4 3 0 2150.59 2337.91 94.59 o 5 3 0 6790.59 6558.88 356.66 o 6 3 0 3988.52 3586.03 283.89 o 7 3 0 3163.80 3236.34 148.95 o 8 3 0 283.34 306.79 25.69 o 9 3 0 388.48 406.90 31.44 o 10 3 0 2409.95 2565.45 125.18 o 11 3 0 299.00 322.61 31.64 o 12 3 0 78.73 63.68 29.40 o 0 4 0 59152.00 61703.54 4363.69 o 1 4 0 2387.69 2780.31 110.10 o 2 4 0 1581.20 1642.62 82.26 o 3 4 0 12261.60 12816.20 548.93 o 4 4 0 20117.71 20203.51 775.24 o 5 4 0 8382.07 7660.22 401.18 o 6 4 0 294.84 303.78 21.85 o 7 4 0 76.26 97.42 19.24 o 8 4 0 469.96 477.39 38.17 o 9 4 0 494.31 505.77 35.45 o 10 4 0 684.77 633.69 42.47 o 11 4 0 9.99 7.86 17.75 o 12 4 0 334.72 358.40 42.05 o 1 5 0 6053.45 7202.91 310.19 o 2 5 0 1543.15 1588.89 77.50 o 3 5 0 1362.82 1676.76 77.45 o 4 5 0 7389.51 7645.08 297.18 o 5 5 0 15593.12 13508.61 559.84 o 6 5 0 10266.70 10861.99 468.98 o 7 5 0 97.30 113.45 20.15 o 8 5 0 299.87 320.64 31.81 o 9 5 0 30.02 28.14 15.50 o 10 5 0 1318.42 1431.44 97.12 o 11 5 0 482.84 485.11 38.63 o 12 5 0 859.47 833.12 55.62 o 0 6 0 75.29 40.52 14.03 o 1 6 0 1225.12 1203.74 56.68 o 2 6 0 1612.41 1614.80 95.82 o 3 6 0 7941.26 8055.95 265.81 o 4 6 0 2676.64 2507.15 126.07 o 5 6 0 347.42 345.28 49.89 o 6 6 0 318.58 350.77 24.79 o 7 6 0 3.70 9.91 14.22 o 8 6 0 387.91 395.11 35.30 o 9 6 0 288.05 316.79 29.62 o 10 6 0 47.41 57.56 20.57 o 11 6 0 166.18 163.45 25.50 o 1 7 0 2248.01 2669.83 119.24 o 2 7 0 267.35 376.57 29.72 o 3 7 0 0.41 11.22 6.96 o 4 7 0 657.78 631.74 36.18 o 5 7 0 387.23 459.20 28.82 o 6 7 0 2944.56 3227.02 146.23 o 7 7 0 1044.07 1187.17 61.29 o 8 7 0 182.98 167.77 25.13 o 9 7 0 1059.29 1095.05 72.12 o 10 7 0 668.56 726.61 48.12 o 11 7 0 196.47 243.79 29.24 o 0 8 0 28257.48 27624.97 1961.38 o 1 8 0 5141.53 4798.77 210.01 o 2 8 0 361.95 327.30 21.41 o 3 8 0 239.94 254.90 17.43 o 4 8 0 0.60 18.60 8.30 o 5 8 0 1482.08 1517.27 73.25 o 6 8 0 979.30 1111.43 64.51 o 7 8 0 1824.84 2183.57 111.04 o 8 8 0 1340.11 1455.17 148.06 o 9 8 0 15.02 37.00 31.56 o 10 8 0 51.50 50.10 20.07 o 11 8 0 62.13 70.26 21.11 o 1 9 0 1979.05 1946.53 89.57 o 2 9 0 2904.96 2716.16 122.60 o 3 9 0 356.57 373.53 19.75 o 4 9 0 385.34 421.00 21.80 o 5 9 0 86.11 98.86 14.77 o 6 9 0 70.06 71.56 14.74 o 7 9 0 197.70 192.82 22.45 o 8 9 0 828.82 833.54 77.75 o 9 9 0 965.91 1022.89 93.88 o 10 9 0 304.78 288.42 30.00 o 11 9 0 5.06 3.18 17.70 o 0 10 0 16098.22 13969.35 998.73 o 1 10 0 13823.43 12657.86 543.75 o 2 10 0 1242.21 1201.92 59.06 o 3 10 0 5.63 13.66 8.79 o 4 10 0 354.85 371.70 20.85 o 5 10 0 395.27 460.75 37.24 o 6 10 0 2605.85 2925.53 134.77 o 7 10 0 4691.09 5158.54 263.21 o 8 10 0 1429.10 1527.26 153.25 o 9 10 0 98.20 111.23 26.12 o 10 10 0 1.29 11.75 17.75 o 1 11 0 1.72 38.83 11.76 o 2 11 0 518.17 468.87 29.01 o 3 11 0 361.33 426.33 66.72 o 4 11 0 3.98 11.87 10.64 o 5 11 0 286.34 297.32 35.17 o 6 11 0 181.69 171.51 21.00 o 7 11 0 13.67 12.19 14.59 o 8 11 0 3.23 4.21 17.82 o 9 11 0 65.78 81.91 32.00 o 10 11 0 2.03 11.13 20.43 o 0 12 0 2278.47 2555.08 243.14 o 1 12 0 1027.86 1022.41 88.74 o 2 12 0 1889.47 1820.55 197.66 o 3 12 0 119.61 142.11 25.73 o 4 12 0 1150.49 1256.45 71.48 o 5 12 0 1783.96 2016.94 141.26 o 6 12 0 400.91 485.11 43.74 o 7 12 0 128.71 164.20 22.18 o 8 12 0 132.29 150.85 21.72 o 9 12 0 14.46 16.66 19.88 o 1 13 0 2810.29 2463.74 113.46 o 2 13 0 1075.51 982.02 55.02 o 3 13 0 105.15 97.74 22.90 o 4 13 0 40.34 42.69 11.60 o 5 13 0 953.26 1007.75 106.25 o 6 13 0 644.56 706.59 85.29 o 7 13 0 186.36 173.16 22.51 o 8 13 0 41.82 39.11 20.80 o 9 13 0 203.82 194.37 36.44 o 0 14 0 2091.26 1785.40 142.23 o 1 14 0 11.56 5.23 12.50 o 2 14 0 321.95 265.20 31.72 o 3 14 0 629.31 543.46 57.23 o 4 14 0 870.07 914.84 69.78 o 5 14 0 267.00 252.12 21.25 o 6 14 0 308.17 279.40 30.85 o 7 14 0 67.44 79.48 21.91 o 8 14 0 1.98 -6.16 16.81 o 1 15 0 1786.39 1524.85 88.62 o 2 15 0 458.47 379.02 32.25 o 3 15 0 11.58 -0.42 16.98 o 4 15 0 1.18 11.56 11.86 o 5 15 0 126.11 162.88 18.98 o 6 15 0 65.74 84.77 22.31 o 7 15 0 38.49 27.04 19.41 o 0 16 0 679.68 598.19 61.39 o 1 16 0 12.40 27.52 14.96 o 2 16 0 1.32 7.03 12.96 o 3 16 0 541.21 499.85 55.52 o 4 16 0 309.61 301.25 23.72 o 5 16 0 60.48 53.67 16.33 o 6 16 0 147.58 167.65 28.20 o 7 16 0 89.15 65.72 37.55 o 1 17 0 206.18 190.85 33.77 o 2 17 0 65.30 53.30 17.78 o 3 17 0 160.15 161.44 19.65 o 4 17 0 96.20 121.00 23.32 o 5 17 0 94.30 109.21 18.27 o 6 17 0 3.33 2.24 17.19 o 0 18 0 396.06 341.34 45.80 o 1 18 0 71.81 71.41 19.11 o 2 18 0 125.46 101.59 21.46 o 3 18 0 876.19 895.04 59.14 o 4 18 0 995.68 1068.00 54.21 o 1 19 0 1.07 23.89 23.23 o 2 19 0 123.43 119.60 21.64 o -12 1 1 30.11 35.87 24.64 o -11 1 1 471.23 488.69 44.31 o -10 1 1 1.62 29.93 21.23 o -9 1 1 276.64 268.02 25.67 o -8 1 1 40.49 32.77 11.73 o -7 1 1 1036.05 1135.19 52.20 o -6 1 1 8.40 5.67 9.18 o -5 1 1 3.70 14.37 8.32 o -4 1 1 2024.96 2351.27 125.09 o -3 1 1 2824.23 3023.09 133.63 o -2 1 1 2350.38 2055.66 91.89 o -1 1 1 4860.71 3959.30 286.23 o 1 1 1 465.55 383.63 34.10 o 2 1 1 7598.85 6485.87 419.79 o 3 1 1 3209.98 3118.36 289.08 o 4 1 1 2882.72 3221.29 145.57 o 5 1 1 1055.27 1156.92 51.09 o 6 1 1 595.92 633.53 31.87 o 7 1 1 8.61 -3.25 9.87 o 8 1 1 106.72 114.08 15.16 o 9 1 1 805.52 878.71 50.98 o 10 1 1 84.52 115.67 21.69 o 11 1 1 8.23 -4.86 17.54 o 12 1 1 85.83 90.91 26.75 o -12 2 1 298.18 296.33 52.95 o -11 2 1 2.25 -4.71 19.60 o -10 2 1 857.46 912.03 53.88 o -9 2 1 175.51 174.89 21.44 o -8 2 1 254.07 275.89 23.99 o -7 2 1 14.62 16.55 11.09 o -6 2 1 2112.72 2271.12 106.22 o -5 2 1 1739.65 1902.37 89.33 o -4 2 1 180.44 183.96 12.82 o -3 2 1 17017.49 18212.61 698.79 o -2 2 1 4851.34 4123.75 330.42 o -1 2 1 19.40 18.31 7.10 o 0 2 1 13694.71 11548.60 822.16 o 1 2 1 4286.81 3295.13 127.18 o 2 2 1 122.71 163.22 10.65 o 3 2 1 5535.54 6079.58 268.66 o 4 2 1 1855.23 2065.76 118.74 o 5 2 1 6096.21 5649.33 293.92 o 6 2 1 20.86 14.54 10.26 o 7 2 1 1534.96 1730.14 75.38 o 8 2 1 373.26 430.57 26.40 o 9 2 1 219.48 247.35 24.88 o 10 2 1 333.59 357.23 30.91 o 11 2 1 637.71 649.96 74.27 o 12 2 1 34.03 39.76 25.52 o -12 3 1 49.22 46.55 27.11 o -11 3 1 755.36 708.07 58.90 o -10 3 1 0.61 13.75 15.71 o -9 3 1 1.14 -9.48 22.05 o -8 3 1 287.25 314.55 30.64 o -7 3 1 1615.49 1713.99 83.28 o -6 3 1 1.19 2.98 8.38 o -5 3 1 7098.54 7153.55 278.81 o -4 3 1 9796.24 10386.34 401.00 o -3 3 1 298.26 343.64 20.78 o -2 3 1 4309.65 4445.28 154.78 o -1 3 1 636.46 813.48 69.50 o 0 3 1 46.50 56.66 8.99 o 1 3 1 5468.14 5678.59 230.04 o 2 3 1 5905.74 6533.81 252.98 o 3 3 1 11271.16 12141.35 466.56 o 4 3 1 907.18 978.13 42.78 o 5 3 1 41.06 44.51 9.96 o 6 3 1 2199.24 2036.57 205.72 o 7 3 1 176.82 221.72 20.24 o 8 3 1 483.86 546.50 44.26 o 9 3 1 2665.43 2772.40 132.49 o 10 3 1 1238.86 1310.83 71.47 o 11 3 1 38.25 32.35 18.61 o 12 3 1 377.94 402.97 44.00 o -12 4 1 249.11 251.85 38.03 o -11 4 1 18.53 5.00 16.57 o -10 4 1 70.49 43.73 16.80 o -9 4 1 390.85 442.61 33.44 o -8 4 1 29.05 34.49 17.84 o -7 4 1 243.02 230.33 25.08 o -6 4 1 2511.05 2499.92 102.36 o -5 4 1 1113.45 1117.28 48.90 o -4 4 1 1947.96 2420.26 109.48 o -3 4 1 491.94 515.17 28.23 o -2 4 1 2919.66 3362.49 118.63 o -1 4 1 138.88 168.11 12.38 o 0 4 1 4295.74 4477.71 198.85 o 1 4 1 3762.87 4287.79 245.70 o 2 4 1 191.40 189.67 10.24 o 3 4 1 738.81 839.93 37.14 o 4 4 1 317.45 374.15 20.53 o 5 4 1 168.67 168.07 15.54 o 6 4 1 8.08 15.09 9.83 o 7 4 1 17.99 29.91 15.73 o 8 4 1 230.89 245.94 23.88 o 9 4 1 130.10 125.90 21.11 o 10 4 1 125.80 126.30 21.40 o 11 4 1 435.39 479.88 38.42 o 12 4 1 62.00 73.22 28.02 o -12 5 1 5.03 16.44 22.86 o -11 5 1 0.74 6.15 19.56 o -10 5 1 544.85 596.56 52.50 o -9 5 1 43.93 48.73 20.73 o -8 5 1 2128.81 2208.76 123.85 o -7 5 1 59.20 41.35 18.02 o -6 5 1 351.16 371.83 25.59 o -5 5 1 7.75 16.61 7.50 o -4 5 1 486.95 508.19 29.09 o -3 5 1 9.56 17.09 6.72 o -2 5 1 1765.12 1902.43 108.15 o -1 5 1 111.37 184.83 13.53 o 0 5 1 287.75 310.44 22.07 o 1 5 1 16243.72 18519.93 710.18 o 2 5 1 130.83 210.69 11.08 o 3 5 1 1777.68 1842.66 75.43 o 4 5 1 2720.90 2686.04 108.20 o 5 5 1 1085.80 1061.90 47.11 o 6 5 1 1275.34 1267.71 63.23 o 7 5 1 78.79 72.76 17.57 o 8 5 1 209.47 226.87 23.38 o 9 5 1 110.64 93.41 19.00 o 10 5 1 0.64 -7.95 23.61 o 11 5 1 6.21 2.50 16.71 o 12 5 1 2.12 4.15 19.03 o -11 6 1 23.89 32.62 18.86 o -10 6 1 502.05 548.51 39.80 o -9 6 1 2424.20 2491.33 139.39 o -8 6 1 2800.76 3012.24 277.57 o -7 6 1 8.35 4.29 11.12 o -6 6 1 55.48 57.93 13.91 o -5 6 1 1037.14 950.07 75.16 o -4 6 1 5113.62 4716.70 207.14 o -3 6 1 13544.08 14681.48 503.55 o -2 6 1 2201.64 2225.15 100.41 o -1 6 1 1213.57 1391.16 64.81 o 0 6 1 1758.28 2027.55 108.23 o 1 6 1 434.75 421.40 20.98 o 2 6 1 3306.93 3425.16 135.36 o 3 6 1 4490.44 4844.00 158.04 o 4 6 1 13821.57 12957.84 743.91 o 5 6 1 857.09 936.80 42.37 o 6 6 1 2.64 -1.53 9.65 o 7 6 1 26.08 42.11 15.48 o 8 6 1 295.31 301.92 30.78 o 9 6 1 295.36 317.27 28.69 o 10 6 1 650.65 682.90 45.86 o 11 6 1 18.84 20.85 18.61 o -11 7 1 159.60 182.15 26.71 o -10 7 1 1208.60 1261.60 70.22 o -9 7 1 106.45 96.73 24.72 o -8 7 1 240.46 273.53 31.11 o -7 7 1 1279.22 1404.21 70.84 o -6 7 1 32.25 46.01 13.14 o -5 7 1 554.17 603.45 34.46 o -4 7 1 2025.68 1758.86 147.45 o -3 7 1 255.99 259.84 15.02 o -2 7 1 3176.04 3081.50 137.09 o -1 7 1 1529.11 1524.89 107.43 o 0 7 1 7.88 22.41 9.46 o 1 7 1 4125.45 3821.95 220.19 o 2 7 1 2580.85 2276.97 92.12 o 3 7 1 10058.19 10446.74 334.94 o 4 7 1 567.85 586.56 31.58 o 5 7 1 2752.11 2737.61 156.61 o 6 7 1 265.73 286.06 23.01 o 7 7 1 5.43 17.97 15.17 o 8 7 1 96.60 102.88 21.06 o 9 7 1 1316.15 1373.95 73.70 o 10 7 1 1.55 12.09 20.41 o 11 7 1 0.84 -5.97 20.34 o -11 8 1 44.31 35.08 18.82 o -10 8 1 1114.93 1181.39 77.83 o -9 8 1 4525.74 5168.95 327.97 o -8 8 1 3722.51 3680.75 239.25 o -7 8 1 529.42 568.81 35.90 o -6 8 1 526.44 571.23 35.27 o -5 8 1 496.61 562.68 42.37 o -4 8 1 4670.69 4198.54 300.11 o -3 8 1 14244.79 11464.84 645.34 o -2 8 1 3891.65 3661.78 162.31 o -1 8 1 2930.45 2511.97 113.04 o 0 8 1 3427.53 3363.72 175.87 o 1 8 1 1125.43 997.79 48.81 o 2 8 1 36.22 38.48 9.38 o 3 8 1 6683.74 5518.78 271.86 o 4 8 1 7666.06 7556.32 380.15 o 5 8 1 959.00 967.88 90.37 o 6 8 1 2.97 15.18 11.96 o 7 8 1 84.36 101.54 24.08 o 8 8 1 498.43 517.84 41.85 o 9 8 1 855.44 946.85 55.77 o 10 8 1 684.10 693.08 46.58 o 11 8 1 9.27 18.41 19.35 o -11 9 1 1.20 3.71 20.88 o -10 9 1 1088.34 1134.09 75.39 o -9 9 1 5.66 51.95 30.45 o -8 9 1 967.90 1053.89 58.25 o -7 9 1 16.54 18.48 14.23 o -6 9 1 128.30 139.03 18.16 o -5 9 1 165.83 165.01 18.70 o -4 9 1 87.71 82.45 11.30 o -3 9 1 2182.61 1837.42 97.53 o -2 9 1 132.96 132.19 13.84 o -1 9 1 689.78 729.76 38.22 o 0 9 1 4.54 15.92 10.66 o 1 9 1 5352.63 4827.30 211.55 o 2 9 1 11.06 28.54 10.00 o 3 9 1 2623.72 2612.57 95.08 o 4 9 1 944.10 1102.69 44.92 o 5 9 1 89.16 89.19 14.89 o 6 9 1 373.46 413.74 29.33 o 7 9 1 285.82 275.51 24.40 o 8 9 1 348.14 390.29 36.89 o 9 9 1 115.83 150.96 24.49 o 10 9 1 40.19 31.23 19.74 o 11 9 1 4.68 -3.54 17.58 o -10 10 1 123.24 140.11 28.61 o -9 10 1 1546.05 1591.61 110.79 o -8 10 1 1974.92 2224.71 163.57 o -7 10 1 1093.59 1225.80 70.41 o -6 10 1 2670.52 2859.00 244.39 o -5 10 1 2088.98 2256.08 122.97 o -4 10 1 3418.13 3425.82 221.64 o -3 10 1 2696.94 2602.51 148.87 o -2 10 1 470.83 490.19 29.16 o -1 10 1 2505.74 2428.13 110.65 o 0 10 1 10017.77 9239.90 470.15 o 1 10 1 3052.35 2901.78 130.52 o 2 10 1 90.74 107.31 13.67 o 3 10 1 1597.64 1657.67 77.66 o 4 10 1 399.31 369.51 34.27 o 5 10 1 231.02 268.31 28.34 o 6 10 1 266.16 305.01 25.31 o 7 10 1 544.15 608.69 44.28 o 8 10 1 308.38 360.35 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