#------------------------------------------------------------------------------ #$Date: 2016-09-30 04:23:35 +0300 (Fri, 30 Sep 2016) $ #$Revision: 186841 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/79/2107967.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_2107967 _cell_angle_alpha 92.330(6) _cell_angle_beta 99.313(10) _cell_angle_gamma 90.721(11) _cell_length_a 7.962(2) _cell_length_b 13.842(3) _cell_length_c 15.326(3) _exptl_crystal_F_000 592 _reflns_d_resolution_high 0.7601 _cod_data_source_file ps5052Z_TIPS_1sup3.hkl _cod_data_source_block Z_TIPS_1 _shelx_title ' ' _shelx_refln_list_code 4 _shelx_f_calc_maximum 197.06 _shelx_f_squared_multiplier 1.000 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 _jana_refln_twin_domain 1 -5 -14 88.09 273.26 52.19 o 1 1 -4 -2 58.89 165.85 9.79 o 1 1 -3 -1 6456.32 6632.86 129.08 o 1 1 -2 -2 2114.81 1954.48 41.71 o 1 1 -2 -1 1947.77 1898.33 37.51 o 1 1 -2 0 555.94 471.30 12.66 o 1 1 -2 1 4951.13 4671.31 97.93 o 1 1 0 0 1684.52 1462.60 77.51 o 1 1 0 1 129.95 117.04 6.99 o 1 1 1 0 0.53 6.41 2.76 < 1 1 2 -1 2482.40 2301.21 37.28 o 1 1 2 0 752.84 708.76 13.51 o 1 1 3 -1 593.28 610.86 14.02 o 1 2 -11 -6 108.97 164.96 44.46 o 1 2 -10 -8 238.16 451.34 75.33 o 1 2 10 -17 1.40 -60.00 31.80 < 1 3 -16 -8 26.69 82.17 32.58 < 1 4 -3 -5 270.29 284.64 30.52 o 1 4 -3 -2 66.55 112.18 12.78 o 1 4 -3 -1 9.29 16.81 14.25 < 1 4 -3 0 374.32 462.95 35.84 o 1 4 -2 2 2595.97 3016.57 152.26 o 1 4 -2 3 701.24 944.74 53.12 o 1 4 -1 0 1125.72 1371.34 75.26 o 1 4 -1 1 17.19 23.57 20.77 < 1 4 -1 2 15.29 13.05 19.88 < 1 4 0 -4 394.74 326.77 26.68 o 1 4 0 4 2198.37 2317.95 117.35 o 1 4 1 2 20.41 26.52 15.03 < 1 4 1 3 264.74 306.73 26.60 o 1 4 5 -14 90.12 129.08 35.73 o 1 4 8 8 111.51 73.51 31.34 < 1 5 -16 -2 85.90 41.86 31.18 < 1 5 -16 -1 35.77 42.72 30.95 < 1 5 -16 0 158.89 83.41 31.96 < 1 5 -16 1 53.23 11.26 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713.73 17.09 o -2 3 5 0 694.58 713.73 17.09 o 1 -4 5 2 27.65 32.15 24.58 < -2 4 5 0 27.65 32.15 24.58 < 1 -5 5 3 112.24 44.89 25.24 < -2 5 5 0 112.24 44.89 25.24 < 1 -6 5 4 650.80 590.55 26.17 o -2 6 5 0 650.80 590.55 26.17 o 1 -5 -6 3 249.07 272.52 23.49 o -2 -5 6 0 249.07 272.52 23.49 o 1 -3 -6 2 503.35 531.72 15.61 o -2 -3 6 0 503.35 531.72 15.61 o 1 -2 -6 1 408.80 428.90 15.65 o -2 -2 6 0 408.80 428.90 15.65 o 1 -1 -6 1 1086.99 966.14 25.36 o -2 -1 6 0 1086.99 966.14 25.36 o 1 0 6 0 784.06 830.73 16.43 o -2 0 6 0 784.06 830.73 16.43 o 1 -1 6 1 620.70 720.10 23.57 o -2 1 6 0 620.70 720.10 23.57 o 1 -2 6 1 802.11 879.62 18.17 o -2 2 6 0 802.11 879.62 18.17 o 1 -3 6 2 399.33 440.04 13.71 o -2 3 6 0 399.33 440.04 13.71 o 1 -4 6 3 423.27 585.89 53.70 o -2 4 6 0 423.27 585.89 53.70 o 1 -4 6 2 369.98 489.16 37.86 o -2 4 6 0 369.98 489.16 37.86 o 1 -5 6 3 4.22 -17.24 42.56 < -2 5 6 0 4.22 -17.24 42.56 < 1 -5 -7 3 319.76 304.52 56.34 o -2 -5 7 0 319.76 304.52 56.34 o 1 -3 -7 2 302.83 301.06 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402.88 13.32 o 1 2 2 9 581.54 556.97 14.02 o -2 -2 2 10 581.54 556.97 14.02 o 1 1 2 9 432.85 411.93 15.46 o -2 -1 2 10 432.85 411.93 15.46 o 1 0 2 10 439.47 394.03 10.64 o -2 0 2 10 439.47 394.03 10.64 o 1 -1 2 11 401.74 376.24 15.11 o -2 1 2 10 401.74 376.24 15.11 o 1 -2 2 11 463.37 470.33 21.51 o -2 2 2 10 463.37 470.33 21.51 o 1 -3 2 12 193.72 165.31 18.33 o -2 3 2 10 193.72 165.31 18.33 o 1 -4 2 12 184.44 262.58 49.36 o -2 4 2 10 184.44 262.58 49.36 o 1 -5 2 13 112.39 197.23 54.79 o -2 5 2 10 112.39 197.23 54.79 o 1 -6 2 14 108.26 77.39 47.80 < -2 6 2 10 108.26 77.39 47.80 < 1 6 3 6 298.64 286.81 33.08 o -2 -6 3 10 298.64 286.81 33.08 o 1 5 3 7 40.34 90.79 36.27 < -2 -5 3 10 40.34 90.79 36.27 < 1 3 3 8 277.89 264.76 14.13 o -2 -3 3 10 277.89 264.76 14.13 o 1 2 3 9 991.30 961.20 19.80 o -2 -2 3 10 991.30 961.20 19.80 o 1 1 3 9 255.10 244.80 13.86 o -2 -1 3 10 255.10 244.80 13.86 o 1 0 3 10 22.67 20.27 6.17 o -2 0 3 10 22.67 20.27 6.17 o 1 -1 3 11 559.46 523.14 18.37 o -2 1 3 10 559.46 523.14 18.37 o 1 -2 3 11 1937.47 1971.72 56.69 o -2 2 3 10 1937.47 1971.72 56.69 o 1 -3 3 12 765.51 730.31 28.77 o -2 3 3 10 765.51 730.31 28.77 o 1 -4 3 12 274.20 241.77 30.56 o -2 4 3 10 274.20 241.77 30.56 o 1 -4 3 13 56.72 -2.14 54.91 < -2 4 3 10 56.72 -2.14 54.91 < 1 -5 3 13 104.75 202.74 55.45 o -2 5 3 10 104.75 202.74 55.45 o 1 -6 3 14 77.36 19.61 32.08 < -2 6 3 10 77.36 19.61 32.08 < 1 6 4 6 38.44 65.63 25.16 < -2 -6 4 10 38.44 65.63 25.16 < 1 5 4 7 732.51 757.30 49.47 o -2 -5 4 10 732.51 757.30 49.47 o 1 3 4 8 317.83 333.60 15.69 o -2 -3 4 10 317.83 333.60 15.69 o 1 2 4 9 12.69 9.63 15.80 < -2 -2 4 10 12.69 9.63 15.80 < 1 1 4 9 8.00 15.92 12.54 < -2 -1 4 10 8.00 15.92 12.54 < 1 0 4 10 626.38 622.09 12.85 o -2 0 4 10 626.38 622.09 12.85 o 1 -1 4 11 39.77 7.84 22.72 < -2 1 4 10 39.77 7.84 22.72 < 1 -2 4 11 235.05 234.74 20.50 o -2 2 4 10 235.05 234.74 20.50 o 1 -3 4 12 10.33 10.76 17.36 < -2 3 4 10 10.33 10.76 17.36 < 1 -5 4 13 20.73 1.28 35.07 < -2 5 4 10 20.73 1.28 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