#------------------------------------------------------------------------------ #$Date: 2018-10-25 05:59:36 +0300 (Thu, 25 Oct 2018) $ #$Revision: 211632 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/26/2242690.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_2242690 _cell_angle_alpha 90.000 _cell_angle_beta 91.588 _cell_angle_gamma 90.000 _cell_length_a 8.1971 _cell_length_b 13.9416 _cell_length_c 7.4148 _exptl_crystal_F_000 396.00 _reflns_d_resolution_high 0.7591 _cod_data_source_file hb7778Isup2.hkl _cod_data_source_block I _shelx_title ' mo_180207ohbaacpy_0m1_b.res in Cm' _shelx_refln_list_code 4 _shelx_f_calc_maximum 153.70 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' 'x, -y, z' 'x+1/2, y+1/2, z' 'x+1/2, -y+1/2, 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 1 -8 41.49 40.87 5.32 o 0 2 -8 44.37 46.19 5.96 o 2 2 -8 101.88 89.40 6.81 o -1 3 -8 9.53 16.24 5.21 o 1 3 -8 20.14 18.72 3.19 o 0 4 -8 68.54 69.39 7.24 o 2 4 -8 158.95 157.09 9.58 o 1 5 -8 67.15 67.05 6.60 o 3 5 -8 314.63 338.11 14.69 o 2 6 -8 195.31 197.97 10.01 o 3 7 -8 115.14 125.36 8.51 o -2 0 -7 107.67 103.26 6.29 o 0 0 -7 1260.93 1231.44 30.09 o 2 0 -7 760.61 756.97 25.14 o 4 0 -7 3.25 1809.46 502.86 o -3 1 -7 127.00 116.00 10.64 o -1 1 -7 222.37 239.99 10.75 o 1 1 -7 619.74 596.73 11.40 o 3 1 -7 85.11 91.91 8.41 o 7 1 -7 71.66 74.46 8.41 o 0 2 -7 38.31 46.61 3.03 o 2 2 -7 285.08 294.18 12.03 o 4 2 -7 31.83 44.27 4.90 o -3 3 -7 181.73 186.91 11.07 o -1 3 -7 0.82 0.31 1.73 o 1 3 -7 76.37 87.70 6.39 o 3 3 -7 116.39 122.26 5.24 o 5 3 -7 181.13 190.31 9.79 o -4 4 -7 109.12 111.73 10.00 o 0 4 -7 142.94 147.72 8.73 o 2 4 -7 315.00 319.42 13.63 o 4 4 -7 141.03 143.36 5.76 o 1 5 -7 206.49 195.43 9.58 o 3 5 -7 228.45 225.89 10.65 o 2 6 -7 293.53 294.70 12.56 o 4 6 -7 176.27 189.03 13.41 o 3 7 -7 119.42 118.97 6.81 o 5 7 -7 96.46 88.98 7.24 o 4 8 -7 33.63 28.73 3.83 o 6 8 -7 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320.14 12.11 o -5 5 -4 90.18 104.52 7.45 o -3 5 -4 346.86 329.00 10.12 o -1 5 -4 1577.19 1431.35 34.46 o 1 5 -4 303.77 281.81 6.34 o 3 5 -4 258.70 281.08 6.91 o 5 5 -4 96.20 85.92 3.62 o 7 5 -4 241.39 235.93 7.28 o 9 5 -4 157.69 169.14 8.91 o -6 6 -4 24.60 19.37 4.47 o -4 6 -4 200.01 194.72 12.99 o -2 6 -4 494.99 481.86 13.74 o 0 6 -4 116.98 96.63 4.33 o 2 6 -4 632.92 622.00 16.19 o 4 6 -4 352.24 322.69 10.09 o 6 6 -4 51.37 42.46 3.04 o 8 6 -4 296.85 324.69 18.95 o -3 7 -4 216.65 211.64 10.86 o -1 7 -4 549.38 489.33 13.76 o 1 7 -4 330.59 321.33 10.00 o 3 7 -4 168.32 156.74 9.26 o 5 7 -4 11.08 14.05 2.98 o 9 7 -4 86.04 3003.08 449.08 o -2 8 -4 740.95 716.95 19.56 o 0 8 -4 770.46 747.95 19.64 o 2 8 -4 344.94 322.64 9.84 o 4 8 -4 326.97 329.86 13.42 o 6 8 -4 61.36 57.47 6.39 o 8 8 -4 92.25 99.19 10.86 o -1 9 -4 589.39 534.88 15.34 o 1 9 -4 159.29 150.25 6.15 o 5 9 -4 137.25 134.09 8.09 o 0 10 -4 9.06 6.81 2.98 o 6 10 -4 62.14 45.98 7.88 o 8 10 -4 44.73 1398.21 1015.56 o 5 11 -4 100.50 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21.04 o 8 0 -2 489.74 1770.17 508.90 o 10 0 -2 82.03 84.50 10.22 o -5 1 -2 694.91 621.69 16.74 o -3 1 -2 9333.76 10191.21 219.91 o -1 1 -2 1685.06 1787.02 27.88 o 1 1 -2 241.40 257.40 6.49 o 3 1 -2 282.60 276.60 6.66 o 5 1 -2 353.51 338.20 5.87 o 7 1 -2 1127.99 1115.45 23.11 o 9 1 -2 135.67 156.69 8.30 o -6 2 -2 30.06 24.61 3.19 o -4 2 -2 120.20 130.97 5.12 o -2 2 -2 1339.75 1297.22 29.01 o 0 2 -2 2115.41 2090.61 37.14 o 2 2 -2 145.05 172.17 3.52 o 4 2 -2 1232.35 1201.32 17.96 o 6 2 -2 735.69 748.90 11.57 o 8 2 -2 44.45 57.25 7.66 o 10 2 -2 28.70 37.11 4.96 o -5 3 -2 119.17 129.61 5.64 o -3 3 -2 741.39 743.52 17.73 o -1 3 -2 267.43 263.71 7.15 o 1 3 -2 3202.36 3122.49 55.31 o 3 3 -2 3811.00 4030.10 55.68 o 5 3 -2 359.76 334.45 5.81 o 7 3 -2 247.50 232.74 8.58 o 9 3 -2 18.89 28.32 3.99 o -6 4 -2 64.44 63.60 4.44 o -4 4 -2 384.76 378.19 10.55 o -2 4 -2 812.25 780.55 15.11 o 0 4 -2 659.95 671.88 15.54 o 2 4 -2 6297.22 6715.76 106.79 o 4 4 -2 2405.58 2468.27 39.00 o 6 4 -2 73.26 78.29 2.71 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9 90.97 95.20 7.93 o -1 5 9 101.83 103.30 7.76 o 1 5 9 13.61 17.60 3.84 o -2 6 9 51.64 50.20 10.85 o 0 6 9 62.80 81.15 6.79 o 2 6 9 23.39 25.11 5.53 o -1 7 9 36.32 40.86 7.02 o