#------------------------------------------------------------------------------ #$Date: 2017-07-25 13:33:54 +0300 (Tue, 25 Jul 2017) $ #$Revision: 199282 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/1/54/66/1546688.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_1546688 _cell_angle_alpha 90.000 _cell_angle_beta 105.720 _cell_angle_gamma 90.000 _cell_length_a 13.1047 _cell_length_b 4.0310 _cell_length_c 15.7631 _exptl_crystal_F_000 504.00 _reflns_d_resolution_high 0.7924 _cod_data_source_file hb4147Isup2.hkl _cod_data_source_block I _shelx_title ' datam_a.res in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 258.70 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -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 7886.37 6110.84 306.13 o 4 0 0 66925.06 62052.54 3398.39 o 6 0 0 4621.84 4984.99 266.22 o 8 0 0 8599.09 9290.26 255.77 o 10 0 0 764.42 937.82 29.97 o 12 0 0 1231.63 1461.97 72.22 o 14 0 0 322.01 449.77 38.66 o 1 1 0 2752.94 2724.31 48.43 o 2 1 0 1689.47 1698.38 28.40 o 3 1 0 598.83 631.28 13.59 o 4 1 0 3699.93 3382.92 59.64 o 5 1 0 3850.36 3767.46 67.61 o 6 1 0 240.11 243.00 7.01 o 7 1 0 266.30 294.88 8.72 o 8 1 0 4904.53 5512.95 109.52 o 9 1 0 1331.51 1505.18 30.64 o 10 1 0 140.02 152.53 7.82 o 11 1 0 22.00 38.05 8.86 o 12 1 0 1799.03 2431.65 70.60 o 13 1 0 817.17 1088.57 45.68 o 14 1 0 190.26 271.09 28.02 o 15 1 0 2.92 34.50 14.30 o 0 2 0 1568.17 1643.42 36.84 o 1 2 0 5603.15 5506.84 97.52 o 2 2 0 330.45 344.91 7.22 o 3 2 0 4270.62 4112.75 73.19 o 4 2 0 717.26 712.07 13.78 o 5 2 0 2812.10 2732.82 49.96 o 6 2 0 1405.94 1428.60 26.48 o 7 2 0 1724.80 1682.96 33.52 o 8 2 0 5.32 5.99 3.97 o 9 2 0 756.07 832.13 21.53 o 10 2 0 836.09 989.27 29.48 o 11 2 0 380.41 462.97 22.15 o 12 2 0 54.14 54.81 15.55 o 13 2 0 88.99 88.73 16.44 o 14 2 0 266.38 326.79 41.14 o 1 3 0 44.61 49.32 3.96 o 2 3 0 5182.50 5322.02 111.13 o 3 3 0 466.78 498.46 12.19 o 4 3 0 131.87 145.72 5.67 o 5 3 0 127.62 122.87 4.87 o 6 3 0 2230.15 2254.23 39.77 o 7 3 0 509.61 483.10 13.86 o 8 3 0 375.77 331.69 15.01 o 9 3 0 518.38 490.07 29.92 o 10 3 0 157.27 125.80 15.01 o 11 3 0 49.16 53.56 9.80 o 12 3 0 59.54 49.08 13.80 o 0 4 0 0.30 6.24 6.86 o 1 4 0 39.99 39.62 4.81 o 2 4 0 185.63 191.39 10.04 o 3 4 0 0.01 1.90 4.46 o 4 4 0 168.34 176.95 9.79 o 5 4 0 134.36 134.40 10.55 o 6 4 0 223.08 226.90 14.83 o 7 4 0 89.03 85.96 11.58 o 8 4 0 246.26 231.33 34.39 o 9 4 0 64.86 25.76 13.24 o 1 5 0 145.73 176.64 30.43 o 2 5 0 10.28 0.65 13.74 o -15 0 1 789.98 968.22 59.54 o -13 0 1 191.54 163.34 22.02 o -11 0 1 698.18 764.82 32.68 o -9 0 1 117.03 99.87 8.17 o -7 0 1 514.90 551.70 31.81 o -5 0 1 504.41 459.13 16.05 o -3 0 1 1697.11 1675.93 50.36 o 1 0 1 8745.54 8490.67 366.38 o 3 0 1 7614.23 6445.23 203.93 o 5 0 1 6650.06 5641.24 210.55 o 7 0 1 6822.24 6495.61 203.65 o 9 0 1 3339.71 3793.64 130.40 o 11 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4 1 162.74 135.45 12.46 o 7 4 1 56.48 55.22 11.06 o 8 4 1 39.48 25.14 11.94 o 9 4 1 68.24 39.33 14.94 o -2 5 1 34.51 15.43 11.76 o -1 5 1 1.40 -11.16 11.16 o 0 5 1 108.79 119.11 22.80 o 1 5 1 3.05 8.56 11.70 o 2 5 1 3.49 1.38 11.45 o -16 0 2 135.47 196.98 30.10 o -14 0 2 1925.39 2190.36 174.35 o -12 0 2 1344.19 1538.33 74.02 o -10 0 2 6451.88 7199.19 202.70 o -8 0 2 7243.90 7570.58 224.75 o -6 0 2 6713.15 6218.86 213.40 o -4 0 2 12435.05 11124.04 292.61 o -2 0 2 317.97 333.97 9.27 o 0 0 2 65.62 66.55 2.70 o 2 0 2 1924.20 1920.72 74.06 o 4 0 2 287.04 260.48 12.68 o 6 0 2 67.03 95.97 9.57 o 8 0 2 901.10 916.45 30.97 o 10 0 2 316.71 320.80 20.64 o 12 0 2 2371.09 3307.17 215.96 o 14 0 2 0.82 10.71 17.55 o -15 1 2 50.78 59.10 14.40 o -14 1 2 11.92 21.65 14.24 o -13 1 2 168.50 180.31 14.44 o -12 1 2 72.61 84.13 9.29 o -11 1 2 507.40 516.98 17.15 o -10 1 2 271.28 288.87 9.88 o -9 1 2 648.67 684.83 16.60 o -8 1 2 121.87 122.39 5.94 o -7 1 2 581.69 492.89 11.02 o -6 1 2 3774.22 3603.39 70.12 o 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191.59 11.10 o 10 2 3 281.41 303.72 25.70 o 11 2 3 603.92 805.15 42.43 o 12 2 3 4.64 2.11 14.29 o 13 2 3 181.01 263.17 23.00 o -13 3 3 125.82 144.70 24.83 o -12 3 3 229.11 260.94 24.76 o -11 3 3 31.21 21.91 11.27 o -10 3 3 350.79 342.76 24.18 o -9 3 3 647.34 560.32 24.92 o -8 3 3 68.15 62.18 4.68 o -7 3 3 142.74 134.08 6.26 o -6 3 3 282.34 280.26 9.28 o -5 3 3 2499.89 2513.34 50.76 o -4 3 3 7.41 11.86 3.33 o -3 3 3 68.00 68.05 3.69 o -2 3 3 191.19 189.07 6.03 o -1 3 3 4305.56 4542.97 85.04 o 0 3 3 172.48 165.15 6.41 o 1 3 3 136.43 134.04 4.84 o 2 3 3 4.61 4.70 2.20 o 3 3 3 2468.80 2519.15 45.54 o 4 3 3 384.36 391.46 10.93 o 5 3 3 300.42 297.42 9.52 o 6 3 3 300.65 302.33 11.25 o 7 3 3 568.62 563.58 16.02 o 8 3 3 69.05 64.75 5.34 o 9 3 3 133.93 97.30 9.15 o 10 3 3 113.93 98.18 16.35 o 11 3 3 41.99 31.33 23.12 o -10 4 3 30.60 16.95 16.63 o -9 4 3 166.74 164.01 16.38 o -8 4 3 26.15 4.74 10.95 o -7 4 3 20.70 24.35 11.09 o -6 4 3 2.57 -1.32 6.35 o -5 4 3 83.89 97.10 6.68 o -4 4 3 30.72 28.70 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