#------------------------------------------------------------------------------ #$Date: 2017-07-25 11:41:05 +0300 (Tue, 25 Jul 2017) $ #$Revision: 199046 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/80/2108053.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_2108053 _cell_angle_alpha 105.837 _cell_angle_beta 90.773 _cell_angle_gamma 100.810 _cell_length_a 5.1915 _cell_length_b 11.1729 _cell_length_c 15.0374 _exptl_crystal_F_000 468.00 _reflns_d_resolution_high 0.7307 _cod_data_source_file xm5008ks06sup2.hkl _cod_data_source_block ks06 _shelx_title ' KS06_0m in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 147.91 _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 1 0 0 117.08 162.93 2.96 o 2 0 0 5960.58 6512.93 43.91 o 3 0 0 219.00 248.67 5.70 o 4 0 0 268.12 268.74 7.59 o 5 0 0 0.54 12.73 11.70 o 6 0 0 2.07 -13.12 13.12 o -7 1 0 287.61 267.05 31.04 o -6 1 0 517.86 517.63 22.64 o -5 1 0 806.02 765.45 21.09 o -4 1 0 700.71 714.89 11.31 o -3 1 0 1295.88 1318.87 12.50 o -2 1 0 1762.37 1792.45 15.48 o -1 1 0 389.14 391.84 5.44 o 0 1 0 145.03 66.11 6.50 o 1 1 0 261.41 350.13 6.33 o 2 1 0 3147.52 3273.65 23.98 o 3 1 0 3596.60 3589.51 29.60 o 4 1 0 5129.43 5102.32 43.63 o 5 1 0 88.38 69.40 13.60 o 6 1 0 410.96 444.35 46.14 o -7 2 0 65.87 65.98 27.34 o -6 2 0 8.68 -9.57 12.00 o -5 2 0 146.70 134.18 17.27 o -4 2 0 485.11 499.34 9.71 o -3 2 0 4165.99 4376.92 34.02 o -2 2 0 4811.92 5084.62 40.53 o 0 2 0 2102.99 2132.38 15.39 o 1 2 0 5254.40 5560.39 36.49 o 2 2 0 2556.41 2528.65 20.30 o 3 2 0 494.10 527.87 9.66 o 4 2 0 573.19 559.10 12.26 o 5 2 0 4.95 -8.93 11.69 o 6 2 0 212.21 263.30 23.77 o -7 3 0 266.06 309.18 30.86 o -6 3 0 9.11 2.43 11.54 o -5 3 0 789.06 808.52 19.87 o -4 3 0 1222.93 1207.94 13.91 o -3 3 0 5414.21 5582.99 41.89 o -2 3 0 10.43 26.59 4.07 o -1 3 0 762.46 823.78 27.96 o 0 3 0 6.00 7.69 2.32 o 1 3 0 2906.88 2838.00 20.76 o 2 3 0 6100.48 6038.68 43.42 o 3 3 0 3494.61 3537.65 29.39 o 4 3 0 227.92 222.82 10.57 o 5 3 0 615.47 617.58 26.34 o 6 3 0 500.86 515.37 29.85 o -7 4 0 6.18 2.53 22.13 o -6 4 0 176.88 146.54 13.98 o -5 4 0 217.46 195.55 12.20 o -4 4 0 1872.76 1846.33 19.14 o -3 4 0 2551.28 2600.74 52.57 o 0 4 0 9269.54 9292.84 63.40 o 1 4 0 5341.87 5361.55 35.99 o 2 4 0 423.76 517.18 8.79 o 3 4 0 2111.59 2130.54 20.60 o 4 4 0 6.77 0.36 8.78 o 5 4 0 195.02 237.14 20.17 o 6 4 0 198.94 260.11 25.42 o -7 5 0 17.42 1.90 21.49 o -6 5 0 1562.84 1598.67 32.65 o -5 5 0 440.43 426.33 15.18 o -4 5 0 1808.38 1828.49 33.81 o -2 5 0 0.62 44.14 10.06 o -1 5 0 5.53 3.68 5.49 o 0 5 0 727.50 638.21 7.96 o 1 5 0 1000.46 932.07 10.33 o 2 5 0 1035.81 998.76 16.70 o 3 5 0 2186.19 2147.09 22.06 o 4 5 0 1390.74 1386.60 37.44 o 5 5 0 595.10 585.01 26.54 o 6 5 0 108.23 71.54 27.40 o -6 6 0 38.76 38.02 13.83 o -5 6 0 368.76 348.05 25.38 o -4 6 0 1748.80 1768.70 62.05 o -2 6 0 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377.54 394.93 24.55 o -5 -7 1 44.31 -20.11 35.81 o -4 -7 1 402.50 366.76 30.05 o -3 -7 1 665.83 646.17 17.69 o -2 -7 1 3562.39 3375.51 31.07 o -1 -7 1 3565.65 3492.65 29.00 o 0 -7 1 4331.21 4237.03 34.38 o 1 -7 1 2199.05 2158.83 21.88 o 2 -7 1 999.60 1023.41 38.50 o 5 -7 1 17.09 -1.94 12.57 o 6 -7 1 497.71 503.65 27.88 o -5 -6 1 936.23 1034.90 39.31 o -4 -6 1 149.54 161.78 15.08 o -3 -6 1 568.01 564.82 12.70 o -2 -6 1 550.61 511.98 9.85 o -1 -6 1 494.01 432.55 8.00 o 0 -6 1 3127.80 3230.79 25.73 o 1 -6 1 1711.44 1647.45 21.16 o 2 -6 1 8255.12 8153.64 213.61 o 4 -6 1 1661.04 1606.85 46.23 o 5 -6 1 499.62 437.67 18.78 o 6 -6 1 423.09 463.81 27.35 o -6 -5 1 53.74 -4.40 47.45 o -5 -5 1 232.89 204.55 19.48 o -4 -5 1 821.77 805.81 19.42 o -3 -5 1 2532.00 2457.65 23.16 o -2 -5 1 1930.31 1951.34 17.81 o -1 -5 1 12863.53 12799.08 86.65 o 0 -5 1 1964.91 1905.25 16.23 o 1 -5 1 852.00 798.39 17.80 o 2 -5 1 1346.36 1667.66 50.03 o 4 -5 1 255.66 283.35 9.30 o 5 -5 1 411.75 435.68 16.39 o 6 -5 1 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