#------------------------------------------------------------------------------ #$Date: 2016-04-02 21:39:14 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180795 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/26/2012643.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_2012643_Fobs loop_ _publ_author_name 'Razak, Ibrahim Abdul' 'Usman, Anwar' 'Fun, Hoong-Kun' 'Yamin, Bohari M.' 'Kasim, Noor Azilah M.' _publ_section_title ; Bis[hydrogen 1,1'-bis(diphenylphosphinato)ferrocenium] octachlorodiantimony(III) ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m225 _journal_page_last m227 _journal_volume 58 _journal_year 2002 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 76.350 _cell_angle_beta 77.190 _cell_angle_gamma 70.820 _cell_length_a 11.0360 _cell_length_b 12.3480 _cell_length_c 14.0020 _exptl_crystal_F_000 848.00 _reflns_d_resolution_high 0.8409 _cod_data_source_file ln1132Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' LN1132R in P-1 orange block' _shelx_refln_list_code 4 _shelx_f_calc_maximum 186.89 _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' 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 1 0 0 10170.15 9044.89 155.22 o 2 0 0 2276.24 2142.37 30.40 o 3 0 0 4605.73 4761.59 54.34 o 4 0 0 1.38 7.68 3.28 o 5 0 0 16.42 17.09 3.74 o 6 0 0 305.30 321.25 18.38 o 7 0 0 2051.10 2051.17 61.76 o 8 0 0 330.20 353.04 18.68 o 9 0 0 2204.34 2262.77 78.02 o 10 0 0 1299.62 1292.87 59.71 o 11 0 0 263.02 259.02 11.89 o 12 0 0 60.09 56.06 8.71 o -11 1 0 5.73 0.63 7.68 o -10 1 0 476.61 493.44 27.42 o -9 1 0 46.11 38.41 7.42 o -8 1 0 2490.78 2608.43 75.63 o -7 1 0 1955.40 1973.02 60.34 o -6 1 0 1578.23 1522.36 49.67 o -5 1 0 2047.82 1958.22 49.41 o -4 1 0 1663.58 1637.53 40.17 o -3 1 0 4125.58 3894.11 52.59 o -2 1 0 10724.78 10723.13 71.33 o -1 1 0 2316.61 2381.94 19.36 o 0 1 0 756.38 773.97 8.59 o 1 1 0 562.31 520.13 8.66 o 2 1 0 14586.35 13694.69 75.17 o 3 1 0 13698.74 12763.44 91.66 o 4 1 0 945.88 1068.15 31.53 o 5 1 0 8.53 7.48 3.51 o 6 1 0 3285.94 3060.68 65.77 o 7 1 0 9201.53 9054.47 121.23 o 8 1 0 499.24 516.86 25.66 o 9 1 0 1238.03 1258.76 56.96 o 10 1 0 45.71 44.44 7.35 o 11 1 0 23.62 21.69 8.01 o 12 1 0 5.77 0.76 7.55 o -11 2 0 341.01 344.49 20.56 o -10 2 0 393.25 356.48 22.65 o -9 2 0 160.17 141.07 8.58 o -8 2 0 552.09 520.90 25.63 o -7 2 0 68.17 57.79 6.26 o -6 2 0 700.03 677.76 29.27 o -5 2 0 20.38 31.99 4.44 o -4 2 0 5602.62 5476.04 75.14 o -3 2 0 8465.05 8620.86 83.45 o -2 2 0 908.87 1037.16 27.85 o -1 2 0 20628.80 19496.63 343.23 o 0 2 0 20288.74 18075.33 334.94 o 1 2 0 4508.85 4403.62 27.65 o 2 2 0 20601.18 19402.21 93.22 o 3 2 0 44.04 59.04 3.48 o 4 2 0 3485.74 3458.22 55.37 o 5 2 0 4000.12 4131.02 70.73 o 6 2 0 8439.79 8196.00 108.72 o 7 2 0 2302.84 2370.56 67.65 o 8 2 0 555.08 576.60 28.68 o 9 2 0 668.05 673.52 38.08 o 10 2 0 1178.95 1284.43 63.02 o 11 2 0 151.64 155.31 9.67 o 12 2 0 38.07 41.86 7.88 o -11 3 0 7.95 7.95 8.18 o -10 3 0 0.62 -0.07 7.22 o -9 3 0 0.69 -3.68 7.05 o -8 3 0 1217.58 1164.58 56.83 o -7 3 0 3775.15 3628.30 87.92 o -6 3 0 4500.12 4214.53 84.84 o -5 3 0 3065.89 2935.01 65.67 o -4 3 0 3923.92 4133.04 70.07 o -3 3 0 809.38 818.40 31.66 o -2 3 0 2016.62 2304.40 43.68 o -1 3 0 138.41 170.77 12.22 o 0 3 0 232.22 279.74 9.74 o 1 3 0 280.34 278.49 31.84 o 2 3 0 714.90 707.60 23.28 o 3 3 0 18992.48 17810.74 108.78 o 4 3 0 2139.53 2109.52 43.71 o 5 3 0 640.24 690.64 30.30 o 6 3 0 1695.45 1653.69 51.99 o 7 3 0 2918.83 2906.69 74.34 o 8 3 0 634.43 579.71 32.98 o 9 3 0 525.68 532.12 25.00 o 10 3 0 98.75 101.63 8.54 o 11 3 0 234.34 241.87 15.10 o 12 3 0 115.84 118.19 9.60 o -10 4 0 119.55 111.99 9.27 o -9 4 0 369.09 367.84 18.01 o -8 4 0 65.45 61.06 8.21 o -7 4 0 1156.00 1146.83 56.83 o -6 4 0 395.08 392.41 16.06 o -5 4 0 760.11 720.18 37.45 o -4 4 0 115.65 120.04 5.43 o -3 4 0 3797.38 3824.34 66.99 o -2 4 0 744.32 795.75 33.25 o -1 4 0 10174.51 10109.28 64.31 o 0 4 0 206.14 176.99 6.31 o 1 4 0 7866.40 7826.52 51.97 o 2 4 0 131.85 145.64 6.59 o 3 4 0 1739.89 1800.56 40.20 o 4 4 0 602.59 497.85 23.78 o 5 4 0 1688.72 1742.24 46.39 o 6 4 0 4476.23 4266.95 77.19 o 7 4 0 1104.27 1146.04 46.20 o 8 4 0 214.49 204.12 10.60 o 9 4 0 1061.90 968.41 52.98 o 10 4 0 1901.90 1775.22 76.56 o 11 4 0 36.22 32.25 8.08 o 12 4 0 2.85 12.68 8.15 o -10 5 0 312.95 370.09 18.84 o -9 5 0 87.52 82.36 9.04 o -8 5 0 526.09 510.50 23.21 o -7 5 0 2109.20 2012.56 75.60 o -6 5 0 1250.37 1168.72 56.30 o -5 5 0 2509.71 2507.49 69.84 o -4 5 0 14.60 13.58 5.13 o -3 5 0 554.45 667.33 33.18 o -2 5 0 1403.56 1404.73 43.48 o -1 5 0 2723.09 2687.17 38.33 o 0 5 0 10943.63 10774.15 272.75 o 1 5 0 764.14 802.17 24.46 o 2 5 0 4967.60 4738.57 65.90 o 3 5 0 10217.55 9592.09 95.27 o 4 5 0 10114.76 9917.21 102.76 o 5 5 0 3311.05 3606.91 68.45 o 6 5 0 573.52 591.17 27.88 o 7 5 0 4.26 6.92 4.77 o 8 5 0 1571.87 1619.75 60.30 o 9 5 0 646.99 659.52 38.41 o 10 5 0 441.29 390.79 24.37 o 11 5 0 142.28 113.55 9.44 o 12 5 0 132.07 146.07 10.36 o -9 6 0 12.42 3.58 8.51 o -8 6 0 21.70 28.15 7.88 o -7 6 0 322.16 280.88 16.49 o -6 6 0 117.10 91.63 8.51 o -5 6 0 852.58 835.65 45.07 o -4 6 0 3017.10 2885.40 74.64 o -3 6 0 2021.74 1996.23 58.98 o -2 6 0 415.59 366.35 18.01 o -1 6 0 872.52 942.31 71.03 o 0 6 0 9281.77 9350.73 73.31 o 1 6 0 2713.01 2792.28 40.81 o 2 6 0 1328.36 1445.40 41.92 o 3 6 0 45.39 30.33 4.21 o 4 6 0 7.42 7.22 3.94 o 5 6 0 2981.17 2820.69 63.18 o 6 6 0 6864.20 7103.44 105.64 o 7 6 0 386.78 384.83 20.43 o 8 6 0 220.66 202.76 12.45 o 9 6 0 659.12 650.24 35.70 o 10 6 0 1172.65 1230.48 54.97 o 11 6 0 239.19 239.16 10.36 o 12 6 0 8.95 18.28 8.28 o -8 7 0 0.11 -4.27 8.01 o -7 7 0 182.72 211.74 16.36 o -6 7 0 774.50 744.65 40.43 o -5 7 0 284.93 270.35 15.33 o -4 7 0 268.49 299.95 10.80 o -3 7 0 458.44 478.94 22.55 o -2 7 0 704.55 747.24 33.98 o -1 7 0 1203.95 1196.25 33.89 o 0 7 0 8917.14 8663.54 114.13 o 1 7 0 2384.82 2303.46 57.21 o 2 7 0 3715.41 3725.79 71.99 o 3 7 0 4320.88 4166.08 75.20 o 4 7 0 116.86 142.39 5.83 o 5 7 0 159.97 137.82 9.24 o 6 7 0 11.26 9.57 5.23 o 7 7 0 1014.85 976.16 48.12 o 8 7 0 409.89 383.74 20.63 o 9 7 0 2983.27 3005.31 86.66 o 10 7 0 1242.08 1290.72 60.67 o 11 7 0 93.61 104.84 8.84 o 12 7 0 162.91 149.84 10.20 o -7 8 0 211.64 227.60 10.70 o -6 8 0 4.47 2.32 8.54 o -5 8 0 236.76 240.94 11.59 o -4 8 0 1406.49 1381.49 67.85 o -3 8 0 4394.35 4296.62 98.38 o -2 8 0 1901.14 1760.32 62.82 o -1 8 0 283.81 290.21 9.66 o 0 8 0 133.91 133.05 9.84 o 1 8 0 98.43 92.16 4.69 o 2 8 0 1058.09 1096.17 45.37 o 3 8 0 370.89 419.66 19.07 o 4 8 0 82.21 76.13 5.89 o 5 8 0 586.26 524.27 31.69 o 6 8 0 2802.53 2801.25 74.67 o 7 8 0 2100.34 2075.97 72.59 o 8 8 0 116.20 125.54 8.84 o 9 8 0 820.39 853.90 39.34 o 10 8 0 221.47 233.20 14.87 o 11 8 0 104.41 109.35 8.61 o 12 8 0 31.54 33.05 8.21 o -7 9 0 0.17 4.17 8.87 o -6 9 0 188.40 172.43 10.40 o -5 9 0 235.95 236.01 15.33 o -4 9 0 246.48 234.88 12.95 o -3 9 0 67.00 52.29 9.11 o -2 9 0 645.99 624.91 34.21 o -1 9 0 949.18 991.53 34.94 o 0 9 0 600.00 612.38 28.66 o 1 9 0 182.07 180.05 5.67 o 2 9 0 37.67 39.64 6.66 o 3 9 0 1475.26 1456.03 56.89 o 4 9 0 2203.66 2174.12 66.83 o 5 9 0 71.77 74.41 6.79 o 6 9 0 1189.92 1138.46 52.92 o 7 9 0 528.93 638.46 30.73 o 8 9 0 439.42 395.09 23.18 o 9 9 0 762.26 839.79 37.85 o 10 9 0 361.35 354.73 17.72 o 11 9 0 47.36 40.86 8.05 o -5 10 0 0.24 -3.34 8.54 o -4 10 0 366.43 384.46 19.07 o -3 10 0 903.53 827.34 40.30 o -2 10 0 4.68 -1.13 7.72 o -1 10 0 561.41 563.75 23.08 o 0 10 0 867.70 864.08 32.24 o 1 10 0 16.63 19.24 5.06 o 2 10 0 35.91 28.84 7.48 o 3 10 0 5229.26 4888.95 105.14 o 4 10 0 1451.14 1418.31 62.12 o 5 10 0 1189.71 1154.12 55.33 o 6 10 0 997.78 1058.68 47.88 o 7 10 0 2.49 3.81 6.49 o 8 10 0 41.22 34.27 7.19 o 9 10 0 78.83 88.02 7.91 o 10 10 0 198.81 182.30 11.33 o 11 10 0 51.96 58.94 8.81 o -4 11 0 32.30 34.14 9.14 o -3 11 0 12.19 20.80 8.31 o -2 11 0 31.07 33.31 8.34 o -1 11 0 205.68 203.12 10.12 o 0 11 0 883.60 874.48 31.22 o 1 11 0 638.79 593.65 36.59 o 2 11 0 306.55 291.21 13.58 o 3 11 0 135.08 146.63 9.11 o 4 11 0 183.60 188.69 9.50 o 5 11 0 23.25 21.06 7.22 o 6 11 0 390.77 369.00 23.61 o 7 11 0 10.32 12.91 6.95 o 8 11 0 501.06 503.94 21.72 o 9 11 0 363.08 379.66 17.98 o 10 11 0 776.06 866.98 38.15 o -3 12 0 153.20 134.41 10.60 o -2 12 0 3.49 0.10 8.31 o -1 12 0 196.77 222.92 20.40 o 0 12 0 150.47 143.35 7.49 o 1 12 0 11.68 20.17 6.30 o 2 12 0 819.39 861.78 45.10 o 3 12 0 1306.47 1382.98 63.32 o 4 12 0 118.77 123.15 10.76 o 5 12 0 13.84 12.75 7.35 o 6 12 0 60.84 60.50 8.25 o 7 12 0 132.83 134.28 9.44 o 8 12 0 0.20 4.50 7.29 o 9 12 0 368.00 333.53 22.42 o -1 13 0 254.20 270.52 21.67 o 0 13 0 344.53 343.96 12.19 o 1 13 0 192.89 168.78 10.15 o 2 13 0 0.00 5.43 8.97 o 3 13 0 91.20 91.79 9.67 o 4 13 0 2.85 -5.13 8.05 o 5 13 0 371.31 367.84 14.44 o 6 13 0 793.54 788.56 44.27 o 7 13 0 2.79 9.21 8.18 o 8 13 0 83.15 79.87 8.94 o 2 14 0 346.76 385.69 16.09 o 3 14 0 1081.92 1061.63 45.73 o 4 14 0 11.81 12.05 8.48 o 5 14 0 16.66 23.41 8.61 o 6 14 0 3.03 -4.24 8.78 o -4 -14 1 4.45 12.55 8.18 o -3 -14 1 28.82 24.60 9.64 o -7 -13 1 35.51 37.78 8.71 o -6 -13 1 46.65 49.14 8.71 o -5 -13 1 18.62 24.14 8.08 o -4 -13 1 33.13 25.76 7.85 o -3 -13 1 326.34 332.34 17.65 o -2 -13 1 44.87 46.89 9.77 o -1 -13 1 479.28 486.68 15.43 o 0 -13 1 509.15 521.99 18.57 o 1 -13 1 58.31 65.43 7.73 o -9 -12 1 46.20 42.82 8.71 o -8 -12 1 24.89 32.49 7.85 o -7 -12 1 368.48 351.98 21.72 o -6 -12 1 540.55 479.57 30.43 o -5 -12 1 79.43 94.84 8.51 o -4 -12 1 5.38 4.14 7.22 o -3 -12 1 188.40 186.77 11.82 o -2 -12 1 43.54 42.52 8.68 o -1 -12 1 769.57 773.45 57.35 o 0 -12 1 222.71 224.56 9.50 o 1 -12 1 73.21 79.11 6.60 o 2 -12 1 18.53 25.40 8.05 o 3 -12 1 79.31 70.90 9.24 o -10 -11 1 200.80 234.92 10.53 o -9 -11 1 123.43 132.26 8.87 o -8 -11 1 10.72 11.95 7.19 o -7 -11 1 6.08 3.28 7.42 o -6 -11 1 324.04 349.06 14.50 o -5 -11 1 4.02 6.59 7.29 o -4 -11 1 2653.01 2574.95 87.22 o -3 -11 1 981.43 840.06 51.23 o -2 -11 1 38.03 34.57 7.78 o -1 -11 1 176.85 181.50 13.68 o 0 -11 1 1011.54 973.79 33.71 o 1 -11 1 265.92 276.02 20.10 o 2 -11 1 4.52 1.72 7.82 o 3 -11 1 2.65 -3.54 7.78 o 4 -11 1 86.75 79.28 9.31 o -11 -10 1 48.10 53.15 8.64 o -10 -10 1 131.82 134.68 10.50 o -9 -10 1 477.36 481.76 21.33 o -8 -10 1 0.46 6.82 6.85 o -7 -10 1 666.69 649.91 31.29 o -6 -10 1 452.14 481.99 22.09 o -5 -10 1 22.93 23.21 7.29 o -4 -10 1 13.12 10.36 7.65 o -3 -10 1 146.74 152.20 9.97 o -2 -10 1 800.02 808.83 41.43 o -1 -10 1 1127.68 1165.86 38.95 o 0 -10 1 512.98 487.43 26.11 o 1 -10 1 0.48 2.34 5.48 o 2 -10 1 85.16 69.51 8.44 o 3 -10 1 560.67 518.15 27.39 o 4 -10 1 345.91 352.18 18.01 o 5 -10 1 32.32 42.72 8.74 o -11 -9 1 24.49 27.45 7.35 o -10 -9 1 418.87 453.94 14.93 o -9 -9 1 24.62 15.99 7.02 o -8 -9 1 291.01 297.97 11.29 o -7 -9 1 485.06 448.14 24.34 o -6 -9 1 1155.17 1096.96 54.37 o -5 -9 1 7.63 11.39 6.36 o -4 -9 1 2599.52 2623.49 75.83 o -3 -9 1 3178.79 3262.18 79.61 o -2 -9 1 213.99 211.17 11.62 o -1 -9 1 0.54 -0.80 4.49 o 0 -9 1 242.34 227.63 7.14 o 1 -9 1 723.99 732.22 56.59 o 2 -9 1 179.19 159.25 9.77 o 3 -9 1 353.12 339.03 19.67 o 4 -9 1 7.22 14.07 7.82 o 5 -9 1 229.05 224.12 10.03 o 6 -9 1 755.00 688.26 39.61 o 7 -9 1 324.15 348.87 17.48 o -11 -8 1 187.33 177.43 10.43 o -10 -8 1 747.58 831.18 37.39 o -9 -8 1 575.25 639.48 29.27 o -8 -8 1 883.88 795.72 42.55 o -7 -8 1 2058.18 2131.67 71.40 o -6 -8 1 1229.97 1254.43 53.91 o -5 -8 1 1495.52 1440.50 55.33 o -4 -8 1 91.81 96.43 6.23 o -3 -8 1 78.84 72.49 5.86 o -2 -8 1 647.26 657.36 30.20 o -1 -8 1 2558.11 2490.36 47.83 o 0 -8 1 627.71 607.81 25.33 o 1 -8 1 772.11 806.57 26.57 o 2 -8 1 299.64 282.70 10.40 o 3 -8 1 3706.67 3651.38 92.32 o 4 -8 1 1812.99 1656.80 68.75 o 5 -8 1 85.10 83.18 8.21 o 6 -8 1 0.69 0.00 8.05 o 7 -8 1 71.20 58.98 8.87 o -12 -7 1 142.59 145.08 9.40 o -11 -7 1 5.36 7.65 7.25 o -10 -7 1 493.60 498.88 27.88 o -9 -7 1 31.36 37.12 7.32 o -8 -7 1 323.71 355.12 16.42 o -7 -7 1 2177.92 2086.90 67.26 o -6 -7 1 1986.78 1888.61 61.40 o -5 -7 1 989.09 1060.50 45.10 o -4 -7 1 944.91 1026.63 42.32 o -3 -7 1 1476.87 1510.44 48.25 o -2 -7 1 967.60 953.97 39.90 o -1 -7 1 2524.72 2635.33 44.70 o 0 -7 1 2168.94 2254.39 42.43 o 1 -7 1 368.27 360.29 12.11 o 2 -7 1 3327.45 3437.79 78.08 o 3 -7 1 703.73 676.34 32.78 o 4 -7 1 99.04 115.04 8.11 o 5 -7 1 235.31 210.35 11.76 o 6 -7 1 836.23 866.15 42.69 o 7 -7 1 481.36 473.38 20.40 o 8 -7 1 87.32 108.52 9.37 o -12 -6 1 0.44 -2.55 7.58 o -11 -6 1 802.12 727.20 42.19 o -10 -6 1 1110.63 1196.28 58.94 o -9 -6 1 1323.58 1324.63 63.55 o -8 -6 1 171.03 158.92 7.82 o -7 -6 1 2207.83 2215.22 66.23 o -6 -6 1 94.72 89.21 5.86 o -5 -6 1 213.78 212.17 11.16 o -4 -6 1 508.84 454.53 22.58 o -3 -6 1 229.16 196.87 10.10 o -2 -6 1 777.03 870.62 35.93 o -1 -6 1 12050.21 11466.25 93.90 o 0 -6 1 12950.54 12598.35 263.48 o 1 -6 1 92.21 145.44 6.19 o 2 -6 1 31.68 31.96 5.27 o 3 -6 1 1.68 10.89 5.40 o 4 -6 1 13.68 38.94 6.39 o 5 -6 1 34.07 30.27 7.25 o 6 -6 1 1.26 -5.76 7.68 o 7 -6 1 311.97 310.42 14.57 o 8 -6 1 229.17 235.65 13.35 o 9 -6 1 872.91 809.49 43.68 o -12 -5 1 229.35 245.18 16.42 o -11 -5 1 186.28 188.42 10.60 o -10 -5 1 111.72 103.91 7.98 o -9 -5 1 117.97 116.47 7.72 o -8 -5 1 331.62 271.71 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