#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/42/2104202.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_2104202_Fobs loop_ _publ_author_name 'Gagor, Anna' 'Wojta\'s, Maciej' 'Pietraszko, Adam' 'Jakubas, Ryszard' _publ_section_title ; From six- to five-coordinated Sb^III^ in [(CH~3~)~3~PH]~3~[Sb~2~Cl~9~]: transition pathways from single-crystal X-ray diffraction ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 558 _journal_page_last 566 _journal_volume 64 _journal_year 2008 _space_group_IT_number 194 _symmetry_space_group_name_Hall '-P 6c 2c' _symmetry_space_group_name_H-M 'P 63/m m c' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _cell_length_a 9.1910 _cell_length_b 9.1910 _cell_length_c 22.0110 _exptl_crystal_F_000 768.00 _reflns_d_resolution_high 0.7904 _[local]_cod_data_source_file bm5058382Ksup4.hkl _[local]_cod_data_source_block 382K #BEGIN Tags that were not found in dictionaries: _shelx_title ' centro in P6(3)/mmc' _shelx_refln_list_code 4 _shelx_F_calc_maximum 206.15 _shelx_F_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' '-x, -y, z+1/2' 'y, -x+y, z+1/2' 'x-y, x, z+1/2' 'y, x, -z' 'x-y, -y, -z' '-x, -x+y, -z' '-y, -x, -z+1/2' '-x+y, y, -z+1/2' 'x, x-y, -z+1/2' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' 'x, y, -z-1/2' '-y, x-y, -z-1/2' '-x+y, -x, -z-1/2' '-y, -x, z' '-x+y, y, z' 'x, x-y, z' 'y, x, z-1/2' 'x-y, -y, z-1/2' '-x, -x+y, 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 0 1 0 20312.68 13365.73 244.28 o -1 2 0 42497.13 44915.79 333.44 o 0 2 0 5115.60 5425.88 36.78 o -1 3 0 415.40 296.59 4.62 o 0 3 0 14948.34 12825.69 42.58 o -2 4 0 24714.32 23000.32 36.22 o -1 4 0 4803.12 4995.82 17.90 o 0 4 0 970.67 1019.49 9.34 o -2 5 0 2242.67 2218.80 10.09 o -1 5 0 7947.09 8339.36 36.43 o 0 5 0 444.52 565.70 11.43 o -3 6 0 5108.44 4301.26 58.37 o -2 6 0 458.63 431.63 8.41 o -1 6 0 406.30 422.29 9.16 o 0 6 0 1071.74 1144.71 15.25 o -3 7 0 202.23 182.96 8.59 o -2 7 0 921.69 993.69 14.90 o -1 7 0 75.53 87.04 9.65 o 0 7 0 120.64 102.39 15.08 o -4 8 0 402.19 399.23 17.86 o -3 8 0 56.69 64.64 10.83 o -2 8 0 79.35 124.65 10.75 o -1 8 0 291.84 251.41 10.76 o 0 8 0 45.89 47.36 17.20 o -4 9 0 28.74 53.48 13.20 o -3 9 0 145.21 191.71 13.52 o -2 9 0 30.62 43.44 11.94 o -1 9 0 4.00 3.96 14.99 o 0 9 0 16.76 23.17 23.51 o -5 10 0 48.58 35.17 21.55 o -4 10 0 10.82 1.98 13.74 o -3 10 0 3.57 6.22 12.55 o -2 10 0 14.25 24.16 15.95 o -1 10 0 0.67 -3.01 6.01 o -5 11 0 2.07 -8.49 15.37 o -4 11 0 8.06 22.58 27.22 o -3 11 0 0.76 -10.23 26.87 o 0 1 1 24516.62 19188.98 139.35 o 0 2 1 2492.51 2425.16 8.84 o -1 3 1 1977.24 1944.90 7.27 o 0 3 1 8.64 11.55 2.85 o -1 4 1 5268.14 5279.59 15.09 o 0 4 1 3315.70 3352.48 9.97 o -2 5 1 4282.14 4193.40 10.01 o -1 5 1 38.87 56.44 4.11 o 0 5 1 658.59 776.87 8.65 o -2 6 1 848.42 703.71 6.27 o -1 6 1 419.92 505.91 6.52 o 0 6 1 13.56 25.34 7.57 o -3 7 1 263.42 213.00 6.51 o -2 7 1 9.54 15.01 5.10 o -1 7 1 327.46 276.42 7.11 o 0 7 1 228.54 173.09 11.14 o -3 8 1 163.83 171.70 8.18 o -2 8 1 150.82 184.45 7.76 o -1 8 1 0.81 12.01 5.44 o 0 8 1 43.09 27.66 12.01 o -4 9 1 66.71 79.42 10.03 o -3 9 1 0.29 16.09 8.85 o -2 9 1 33.12 53.21 9.02 o -1 9 1 20.65 22.68 9.36 o 0 9 1 0.01 6.38 13.32 o -4 10 1 16.73 7.84 7.38 o -3 10 1 12.75 16.67 9.95 o -2 10 1 0.01 -1.96 6.41 o -1 10 1 3.68 -5.01 5.01 o -5 11 1 4.73 6.75 13.77 o -4 11 1 0.00 2.41 7.03 o -3 11 1 2.55 -2.04 29.82 o 0 1 2 4.26 84.32 2.35 o -1 2 2 4410.38 4938.48 18.87 o 0 2 2 3416.62 4213.93 17.66 o -1 3 2 1818.33 2265.26 7.57 o 0 3 2 3667.36 3622.36 17.43 o -2 4 2 4398.47 4507.03 16.64 o -1 4 2 27.08 50.48 3.33 o 0 4 2 63.44 72.82 4.12 o -2 5 2 40.25 38.34 3.55 o -1 5 2 810.76 863.75 5.83 o 0 5 2 143.78 113.23 6.52 o -3 6 2 426.40 390.18 8.15 o -2 6 2 32.28 46.25 5.14 o -1 6 2 0.10 0.69 2.08 o 0 6 2 176.48 153.46 8.89 o -3 7 2 5.01 -1.60 4.96 o -2 7 2 128.14 126.58 6.50 o -1 7 2 1.98 5.74 4.38 o 0 7 2 32.93 36.70 9.63 o -4 8 2 62.26 44.69 10.80 o -3 8 2 1.44 11.97 5.07 o -2 8 2 20.48 25.19 7.60 o -1 8 2 65.12 56.79 7.64 o 0 8 2 9.54 17.18 13.51 o -4 9 2 4.67 2.53 8.66 o -3 9 2 29.98 33.43 9.60 o -2 9 2 5.70 9.44 6.47 o -1 9 2 0.02 -1.75 3.88 o 0 9 2 1.20 10.14 15.28 o -5 10 2 9.93 7.71 15.10 o -4 10 2 1.92 -1.28 6.51 o -3 10 2 0.10 0.68 8.55 o -2 10 2 1.38 -3.33 9.38 o -1 10 2 0.00 -7.91 11.41 o -5 11 2 0.24 7.55 14.56 o -4 11 2 1.20 4.04 12.86 o -3 11 2 0.03 -6.91 13.17 o 0 1 3 10.04 18.38 2.19 o 0 2 3 5658.90 6187.81 34.37 o -1 3 3 0.83 -0.08 1.33 o 0 3 3 2711.31 2850.56 13.94 o -1 4 3 365.15 300.76 3.73 o 0 4 3 88.42 80.66 4.82 o -2 5 3 81.44 96.82 3.80 o -1 5 3 301.61 318.11 4.96 o 0 5 3 68.66 58.03 6.45 o -2 6 3 5.88 8.53 3.19 o -1 6 3 1.68 2.72 1.73 o -3 7 3 1.67 7.69 6.26 o -2 7 3 14.96 7.45 6.63 o -1 7 3 18.55 25.28 6.69 o 0 7 3 2.18 -0.47 4.04 o -3 8 3 3.08 0.07 6.31 o -2 8 3 0.43 12.02 6.76 o -1 8 3 0.08 2.27 6.25 o 0 8 3 0.41 -7.02 10.91 o -4 9 3 0.25 0.26 3.67 o -3 9 3 0.13 -0.27 5.61 o -2 9 3 0.25 2.73 2.97 o -1 9 3 0.01 3.63 3.48 o 0 9 3 0.08 5.44 13.33 o -4 10 3 0.03 8.65 9.09 o -3 10 3 0.01 -1.00 6.06 o -2 10 3 0.04 -8.05 8.36 o -1 10 3 0.07 0.95 5.33 o 0 10 3 0.08 -14.64 550.39 o -5 11 3 0.01 3.50 12.90 o -4 11 3 0.00 9.16 25.93 o -3 11 3 0.02 -10.27 18.48 o 0 1 4 6181.47 7096.56 25.78 o -1 2 4 8340.88 8891.58 23.12 o 0 2 4 17835.51 18990.94 58.53 o -1 3 4 150.76 86.94 2.95 o 0 3 4 3957.02 4046.65 12.74 o -2 4 4 3152.52 3194.47 18.13 o -1 4 4 1734.85 1721.42 5.77 o 0 4 4 1790.26 1947.45 10.61 o -2 5 4 1225.85 1269.92 6.17 o -1 5 4 1428.02 1408.20 7.44 o 0 5 4 72.69 134.00 6.89 o -3 6 4 788.32 699.61 9.78 o -2 6 4 229.24 182.07 5.72 o -1 6 4 304.62 259.75 6.01 o 0 6 4 306.90 328.85 9.75 o -3 7 4 115.08 154.09 7.24 o -2 7 4 237.34 221.39 7.57 o -1 7 4 130.73 163.16 7.52 o 0 7 4 10.77 9.35 5.56 o -4 8 4 104.42 139.14 11.75 o -3 8 4 61.86 30.71 6.26 o -2 8 4 10.65 13.72 3.23 o -1 8 4 32.25 39.33 8.22 o 0 8 4 2.91 0.17 4.95 o -4 9 4 10.48 20.61 4.87 o -3 9 4 22.56 23.39 9.27 o -2 9 4 3.10 0.13 5.33 o -1 9 4 10.98 4.90 11.29 o 0 9 4 10.49 11.11 10.34 o -5 10 4 8.58 15.03 11.03 o -4 10 4 2.06 8.04 10.43 o -3 10 4 4.69 3.54 8.54 o -2 10 4 7.28 0.34 9.00 o -1 10 4 1.95 -9.29 14.44 o -5 11 4 1.02 -0.59 14.95 o -4 11 4 2.70 14.02 20.24 o -3 11 4 0.85 17.69 39.34 o 0 1 5 13781.42 14500.77 90.07 o 0 2 5 8179.45 8208.26 29.08 o -1 3 5 12251.74 12054.53 16.03 o 0 3 5 378.63 364.84 4.85 o -1 4 5 4106.86 4088.25 15.81 o 0 4 5 2672.44 2589.31 11.14 o -2 5 5 1849.70 1713.49 7.73 o -1 5 5 109.93 114.67 4.68 o 0 5 5 1943.47 1889.74 12.76 o -2 6 5 1186.67 1165.12 8.13 o -1 6 5 1022.26 968.98 7.87 o 0 6 5 13.90 57.79 8.91 o -3 7 5 616.55 582.16 8.74 o -2 7 5 12.66 15.38 4.11 o -1 7 5 236.07 262.26 8.30 o 0 7 5 145.18 195.48 11.52 o -3 8 5 158.45 173.69 8.15 o -2 8 5 121.70 97.22 7.50 o -1 8 5 0.68 12.64 6.81 o 0 8 5 50.44 62.73 14.17 o -4 9 5 54.44 58.28 9.74 o -3 9 5 0.21 10.73 8.04 o -2 9 5 38.29 32.38 9.58 o -1 9 5 20.25 17.57 8.50 o 0 9 5 0.01 5.66 19.77 o -4 10 5 16.56 13.56 4.62 o -3 10 5 12.40 15.53 11.81 o -2 10 5 0.01 -4.62 12.45 o -1 10 5 5.32 -1.16 7.34 o -5 11 5 4.68 -2.66 11.39 o -4 11 5 0.00 33.92 20.72 o -3 11 5 3.06 14.85 35.90 o 0 1 6 1509.70 1425.52 12.29 o -1 2 6 13616.93 14580.56 36.50 o 0 2 6 4443.59 4351.78 22.26 o -1 3 6 5415.81 5726.91 13.64 o 0 3 6 8814.66 9317.10 25.37 o -2 4 6 2903.29 3015.81 18.03 o -1 4 6 555.02 640.83 4.67 o 0 4 6 1608.21 1653.70 9.55 o -2 5 6 450.87 515.04 5.55 o -1 5 6 1230.95 1071.42 6.91 o 0 5 6 588.79 527.94 8.22 o -3 6 6 564.75 679.38 10.12 o -2 6 6 387.49 423.58 6.99 o -1 6 6 215.54 221.11 6.43 o 0 6 6 676.02 654.45 12.72 o -3 7 6 154.71 183.71 7.85 o -2 7 6 458.40 413.30 7.82 o -1 7 6 141.23 150.21 7.88 o 0 7 6 45.07 54.40 10.37 o -4 8 6 215.43 214.86 11.84 o -3 8 6 69.47 74.78 8.34 o -2 8 6 38.65 29.65 8.21 o -1 8 6 58.05 75.81 9.50 o 0 8 6 5.22 7.27 8.17 o -4 9 6 20.33 27.72 9.08 o -3 9 6 43.71 24.84 5.11 o -2 9 6 5.47 11.85 8.29 o -1 9 6 10.96 4.02 6.48 o 0 9 6 15.65 16.57 18.54 o -5 10 6 17.13 23.84 15.69 o -4 10 6 4.01 14.53 9.83 o -3 10 6 5.71 0.96 5.96 o -2 10 6 11.65 12.02 14.40 o -1 10 6 2.95 -10.45 12.52 o -5 11 6 1.63 -9.61 16.10 o -4 11 6 4.98 32.97 39.88 o 0 1 7 1909.75 1608.03 9.63 o 0 2 7 14661.28 14997.62 22.28 o -1 3 7 7611.49 7998.75 18.25 o 0 3 7 334.51 285.64 6.12 o -1 4 7 2212.25 2227.83 10.26 o 0 4 7 1607.35 1590.43 12.08 o -2 5 7 577.11 655.08 6.04 o -1 5 7 0.22 7.31 3.92 o 0 5 7 1091.06 1002.03 12.36 o -2 6 7 598.34 718.25 7.63 o -1 6 7 763.77 643.23 7.70 o 0 6 7 4.41 10.81 7.28 o -3 7 7 380.46 450.08 8.89 o -2 7 7 1.82 10.33 3.54 o -1 7 7 157.27 187.34 8.74 o 0 7 7 65.53 100.03 12.48 o -3 8 7 101.98 90.94 8.10 o -2 8 7 58.23 52.46 8.46 o -1 8 7 0.47 7.67 9.19 o 0 8 7 23.51 46.17 17.64 o -4 9 7 29.56 41.05 9.51 o -3 9 7 0.15 3.65 7.59 o -2 9 7 19.10 10.85 4.85 o -1 9 7 11.83 5.84 5.54 o 0 9 7 0.00 -2.99 19.78 o -4 10 7 8.81 6.90 5.53 o -3 10 7 7.05 6.25 13.60 o -2 10 7 0.00 -1.69 5.67 o -1 10 7 3.11 -15.54 49.70 o -5 11 7 2.58 5.20 18.77 o -4 11 7 0.00 34.52 36.74 o 0 1 8 1000.69 888.79 7.47 o -1 2 8 2924.83 2946.83 11.65 o 0 2 8 1625.04 1537.59 13.08 o -1 3 8 417.24 413.32 3.80 o 0 3 8 597.55 634.80 6.98 o -2 4 8 18.88 5.92 4.65 o -1 4 8 270.65 307.33 4.65 o 0 4 8 57.80 33.55 5.95 o -2 5 8 49.99 63.20 5.23 o -1 5 8 211.32 152.33 5.60 o 0 5 8 116.71 125.90 8.48 o -3 6 8 138.97 175.51 9.63 o -2 6 8 71.14 78.08 6.24 o -1 6 8 104.91 125.10 6.88 o 0 6 8 70.26 90.47 10.38 o -3 7 8 47.62 68.83 7.61 o -2 7 8 57.05 64.71 7.26 o -1 7 8 9.21 16.38 8.47 o 0 7 8 1.78 4.87 7.69 o -4 8 8 22.72 16.43 11.43 o -3 8 8 8.60 11.06 6.33 o -2 8 8 2.11 0.16 6.53 o -1 8 8 1.39 1.14 2.63 o 0 8 8 0.80 1.87 6.86 o -4 9 8 1.54 11.64 7.34 o -3 9 8 2.17 1.86 5.77 o -2 9 8 0.82 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1014.40 6.56 o 0 3 10 2068.96 1985.94 13.84 o -2 4 10 1258.71 1193.50 15.05 o -1 4 10 64.94 62.83 5.26 o 0 4 10 40.63 24.34 8.33 o -2 5 10 23.88 16.26 4.67 o -1 5 10 435.40 434.86 7.54 o 0 5 10 185.33 128.76 10.33 o -3 6 10 245.73 288.44 11.35 o -2 6 10 72.25 89.81 7.37 o -1 6 10 18.84 5.92 4.54 o 0 6 10 188.42 158.37 11.68 o -3 7 10 25.49 6.71 3.21 o -2 7 10 132.84 133.96 8.46 o -1 7 10 5.69 7.66 7.28 o 0 7 10 21.09 33.30 13.22 o -4 8 10 60.79 52.62 13.38 o -3 8 10 5.13 14.17 9.34 o -2 8 10 14.50 13.72 11.75 o -1 8 10 24.64 33.13 11.79 o 0 8 10 3.42 9.32 14.95 o -4 9 10 4.09 4.69 7.91 o -3 9 10 15.28 9.84 7.47 o -2 9 10 2.59 4.06 5.10 o -1 9 10 0.27 5.11 9.05 o 0 9 10 2.51 16.26 50.55 o -5 10 10 5.60 10.84 13.03 o -4 10 10 1.23 10.29 11.69 o -3 10 10 0.37 -1.87 10.68 o -2 10 10 2.13 -34.43 37.03 o 0 1 11 2752.73 2944.01 21.54 o 0 2 11 4569.82 4934.45 27.12 o -1 3 11 1744.40 1821.75 9.22 o 0 3 11 163.22 127.93 8.21 o -1 4 11 1031.57 983.16 8.02 o 0 4 11 1092.35 1064.65 11.98 o -2 5 11 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