#------------------------------------------------------------------------------ #$Date: 2018-12-12 05:36:07 +0200 (Wed, 12 Dec 2018) $ #$Revision: 212546 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/27/2242777.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_2242777 _cell_angle_alpha 90.000 _cell_angle_beta 113.839 _cell_angle_gamma 90.000 _cell_length_a 15.1575 _cell_length_b 3.9638 _cell_length_c 14.6181 _exptl_crystal_F_000 352.00 _reflns_d_resolution_high 0.7001 _cod_data_source_file zp203124DMBzsup3.hkl _cod_data_source_block 2,4DMBz _shelx_title ' p1751b_a.res in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 109.52 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -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 3207.68 2741.77 27.30 o 3 0 0 53.76 58.86 0.65 o 4 0 0 4831.69 4149.57 42.73 o 5 0 0 2261.13 2114.16 21.13 o 6 0 0 555.40 611.92 6.88 o 7 0 0 734.22 851.74 14.90 o 8 0 0 135.11 131.65 1.47 o 9 0 0 5.23 2.00 0.19 o 10 0 0 159.99 184.03 2.48 o 11 0 0 87.04 103.15 1.46 o 12 0 0 265.70 264.11 2.91 o 13 0 0 15.98 11.22 0.89 o 14 0 0 121.45 109.30 1.51 o 15 0 0 0.34 0.82 0.53 o 16 0 0 15.01 12.40 0.88 o 17 0 0 0.44 0.90 0.65 o 18 0 0 8.74 7.37 1.20 o 19 0 0 26.90 24.52 2.61 o 1 1 0 940.68 879.95 5.43 o 2 1 0 258.72 254.31 1.67 o 3 1 0 1872.48 1788.00 13.31 o 4 1 0 183.34 195.98 1.45 o 5 1 0 1390.91 1399.61 11.03 o 6 1 0 0.99 1.22 0.10 o 7 1 0 2311.19 2271.59 16.86 o 8 1 0 74.90 83.70 0.69 o 9 1 0 14.90 17.08 0.32 o 10 1 0 18.40 22.25 0.40 o 11 1 0 1.86 2.80 0.19 o 12 1 0 163.62 137.97 1.20 o 13 1 0 0.05 -0.05 0.23 o 14 1 0 87.94 79.15 0.95 o 15 1 0 17.13 18.00 0.68 o 16 1 0 3.96 2.84 0.43 o 17 1 0 13.66 13.99 0.81 o 18 1 0 13.97 12.67 0.73 o 19 1 0 64.78 71.44 1.94 o 0 2 0 1148.12 1096.88 10.46 o 1 2 0 13.85 14.44 0.24 o 2 2 0 93.74 91.92 0.65 o 3 2 0 269.74 278.17 2.16 o 4 2 0 109.97 99.64 0.96 o 5 2 0 10.04 12.31 0.41 o 6 2 0 23.93 23.36 0.34 o 7 2 0 77.47 96.15 0.98 o 8 2 0 19.35 23.40 0.42 o 9 2 0 0.69 1.17 0.18 o 10 2 0 143.01 132.14 1.12 o 11 2 0 209.14 182.97 1.43 o 12 2 0 41.82 49.87 0.65 o 13 2 0 276.95 267.56 2.68 o 14 2 0 184.53 198.82 2.46 o 15 2 0 0.95 1.25 0.32 o 16 2 0 14.72 14.94 1.31 o 17 2 0 19.32 20.62 0.82 o 18 2 0 27.88 31.02 1.75 o 1 3 0 134.60 155.26 1.03 o 2 3 0 0.15 0.28 0.11 o 3 3 0 1.92 1.70 0.14 o 4 3 0 4.48 3.37 0.15 o 5 3 0 0.19 -0.05 0.18 o 6 3 0 103.16 104.57 1.07 o 7 3 0 372.34 366.38 3.11 o 8 3 0 8.34 10.50 0.47 o 9 3 0 30.32 31.99 0.68 o 10 3 0 5.46 5.28 0.40 o 11 3 0 54.36 50.20 0.96 o 12 3 0 27.44 26.42 0.87 o 13 3 0 131.48 138.68 3.71 o 14 3 0 100.51 96.82 1.70 o 15 3 0 53.67 53.79 1.34 o 16 3 0 20.65 24.74 1.67 o 0 4 0 28.88 30.65 0.68 o 1 4 0 111.21 105.86 0.95 o 2 4 0 8.98 9.15 0.29 o 3 4 0 67.24 68.14 0.71 o 4 4 0 107.87 111.35 1.00 o 5 4 0 20.15 18.14 0.56 o 6 4 0 139.58 143.45 1.37 o 7 4 0 0.90 1.01 0.31 o 8 4 0 85.96 89.22 1.59 o 9 4 0 3.51 4.02 0.54 o 10 4 0 7.71 7.16 0.64 o 11 4 0 13.92 12.59 0.86 o 12 4 0 3.28 3.89 0.77 o 13 4 0 3.27 4.83 0.85 o 14 4 0 23.61 21.34 2.06 o 1 5 0 16.30 15.77 0.70 o 2 5 0 21.09 21.89 0.81 o 3 5 0 0.45 0.82 0.40 o 4 5 0 205.98 215.77 2.55 o 5 5 0 1.79 1.47 0.48 o 6 5 0 102.77 101.20 1.71 o 7 5 0 0.66 -0.60 0.60 o 8 5 0 8.94 8.57 0.78 o 9 5 0 9.23 9.96 0.83 o -19 1 1 6.09 6.20 0.69 o -18 1 1 11.26 11.53 0.71 o -17 1 1 37.99 40.69 1.17 o -16 1 1 3.87 5.14 0.44 o -15 1 1 9.78 7.74 0.38 o -14 1 1 27.98 26.11 0.62 o -13 1 1 218.42 185.99 1.47 o -12 1 1 0.29 -0.09 0.19 o -11 1 1 1.34 5.15 0.26 o -10 1 1 57.56 59.05 0.60 o -9 1 1 6.69 8.79 0.24 o -8 1 1 4.71 0.53 0.10 o -7 1 1 111.96 141.03 1.10 o -6 1 1 723.47 742.05 5.57 o -5 1 1 50.85 56.27 0.49 o -4 1 1 481.74 459.85 4.85 o -3 1 1 459.37 465.89 3.02 o -2 1 1 6623.59 5940.73 38.13 o -1 1 1 2450.02 2521.12 14.05 o 0 1 1 749.28 745.77 4.29 o 1 1 1 1490.51 1434.88 10.12 o 2 1 1 174.24 182.30 1.60 o 3 1 1 52.09 47.31 0.56 o 4 1 1 500.69 526.86 6.58 o 5 1 1 434.38 459.07 3.90 o 6 1 1 6.47 20.49 0.32 o 7 1 1 15.07 24.33 0.36 o 8 1 1 52.23 48.71 0.58 o 9 1 1 2.50 4.02 0.21 o 10 1 1 59.54 47.48 0.57 o 11 1 1 55.60 60.38 0.72 o 12 1 1 23.78 24.97 0.55 o 13 1 1 53.08 60.51 0.91 o 14 1 1 19.67 17.30 0.64 o 15 1 1 9.32 7.16 0.46 o 16 1 1 5.26 4.39 0.60 o 17 1 1 10.90 10.45 0.64 o 18 1 1 52.19 54.41 1.16 o 19 1 1 1.68 0.11 0.89 o -18 2 1 168.88 181.76 4.62 o -17 2 1 8.80 9.54 0.89 o -16 2 1 111.91 108.69 2.19 o -15 2 1 25.29 21.87 0.74 o -14 2 1 82.50 80.27 0.92 o -13 2 1 190.92 179.74 1.95 o -12 2 1 0.32 0.49 0.21 o -11 2 1 46.40 52.46 0.54 o -10 2 1 49.81 48.53 0.62 o -9 2 1 12.54 13.30 0.37 o -8 2 1 8.87 11.23 0.28 o -7 2 1 67.34 67.50 0.63 o -6 2 1 43.78 46.38 0.47 o -5 2 1 93.98 92.36 0.73 o -4 2 1 27.47 25.09 0.29 o -3 2 1 7.26 5.63 0.14 o -2 2 1 153.63 186.69 1.22 o -1 2 1 73.50 85.65 0.62 o 0 2 1 0.65 1.14 0.08 o 1 2 1 619.07 654.67 4.08 o 2 2 1 8.44 7.06 0.17 o 3 2 1 425.22 451.04 4.21 o 4 2 1 1.80 1.18 0.20 o 5 2 1 201.25 226.88 2.07 o 6 2 1 111.42 109.57 1.21 o 7 2 1 0.01 0.06 0.18 o 8 2 1 14.02 17.53 0.56 o 9 2 1 55.39 55.57 0.70 o 10 2 1 128.42 108.00 1.08 o 11 2 1 447.65 441.23 3.90 o 12 2 1 39.41 30.07 0.58 o 13 2 1 436.08 422.79 4.08 o 14 2 1 45.71 44.69 0.71 o 15 2 1 57.96 63.05 1.02 o 16 2 1 3.12 3.80 0.45 o 17 2 1 38.42 41.48 1.12 o 18 2 1 76.04 83.87 1.91 o -17 3 1 0.20 -0.39 0.90 o -16 3 1 44.47 44.14 1.76 o -15 3 1 34.02 36.63 1.19 o -14 3 1 204.18 207.05 6.10 o -13 3 1 46.73 48.98 1.46 o -12 3 1 10.12 8.69 0.51 o -11 3 1 8.34 7.34 1.07 o -10 3 1 6.94 6.85 0.56 o -9 3 1 199.95 202.26 2.67 o -8 3 1 0.03 -0.29 0.29 o -7 3 1 42.56 46.89 0.68 o -6 3 1 117.14 121.94 1.26 o -5 3 1 3.37 4.20 0.19 o -4 3 1 36.63 35.19 0.35 o -3 3 1 21.39 16.25 0.25 o -2 3 1 77.72 81.66 0.61 o -1 3 1 149.17 165.43 1.32 o 0 3 1 4.76 6.27 0.20 o 1 3 1 107.95 119.81 0.85 o 2 3 1 26.12 26.37 0.36 o 3 3 1 19.40 21.76 0.32 o 4 3 1 2.02 2.02 0.15 o 5 3 1 0.77 0.44 0.21 o 6 3 1 106.41 114.56 1.16 o 7 3 1 118.17 115.33 1.19 o 8 3 1 2.49 2.05 0.28 o 9 3 1 0.81 0.47 0.30 o 10 3 1 0.80 0.08 0.35 o 11 3 1 80.80 78.31 1.39 o 12 3 1 99.56 97.95 1.70 o 13 3 1 5.25 4.60 0.57 o 14 3 1 12.68 10.06 0.65 o 15 3 1 24.58 28.78 1.23 o 16 3 1 1.39 1.90 0.87 o -14 4 1 9.75 7.39 0.93 o -13 4 1 10.27 8.55 0.77 o -12 4 1 15.82 15.22 0.99 o -11 4 1 10.60 11.11 0.71 o -10 4 1 65.86 64.30 4.01 o -9 4 1 59.43 59.24 1.33 o -8 4 1 1.74 2.08 0.45 o -7 4 1 4.13 5.05 0.55 o -6 4 1 342.24 354.95 3.23 o -5 4 1 93.92 96.45 0.97 o -4 4 1 47.86 50.98 0.65 o -3 4 1 0.62 0.08 0.18 o -2 4 1 12.01 13.11 0.34 o -1 4 1 49.94 52.26 0.58 o 0 4 1 136.28 143.42 1.15 o 1 4 1 53.83 54.78 0.56 o 2 4 1 0.00 -0.13 0.18 o 3 4 1 4.86 5.45 0.24 o 4 4 1 0.20 -0.22 0.22 o 5 4 1 16.69 15.41 0.46 o 6 4 1 0.11 -0.25 0.25 o 7 4 1 2.53 1.22 0.34 o 8 4 1 1.61 1.43 0.36 o 9 4 1 21.32 21.37 0.99 o 10 4 1 18.75 20.53 1.32 o 11 4 1 1.39 2.10 0.69 o 12 4 1 7.86 7.41 0.85 o 13 4 1 0.01 0.32 0.81 o -9 5 1 1.79 0.96 0.81 o -8 5 1 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512.61 3.22 o -1 2 2 359.67 419.85 3.11 o 0 2 2 126.97 116.62 0.79 o 1 2 2 7.55 5.87 0.17 o 2 2 2 5.47 5.55 0.24 o 3 2 2 63.77 68.31 0.64 o 4 2 2 1590.21 1632.97 13.79 o 5 2 2 540.37 581.66 4.72 o 6 2 2 495.37 537.97 4.40 o 7 2 2 1.42 1.48 0.19 o 8 2 2 17.76 21.78 0.42 o 9 2 2 60.77 64.14 0.86 o 10 2 2 52.60 54.03 0.80 o 11 2 2 23.84 17.00 0.40 o 12 2 2 225.65 224.83 2.14 o 13 2 2 0.05 -0.25 0.25 o 14 2 2 0.23 0.34 0.26 o 15 2 2 2.00 1.58 0.37 o 16 2 2 4.11 2.40 0.42 o 17 2 2 15.97 14.34 0.85 o -17 3 2 10.51 8.93 1.22 o -16 3 2 1.58 1.63 0.92 o -15 3 2 244.85 252.16 4.96 o -14 3 2 61.44 58.81 1.20 o -13 3 2 6.26 5.64 0.76 o -12 3 2 28.72 27.04 0.69 o -11 3 2 89.69 94.20 1.27 o -10 3 2 29.61 29.70 0.64 o -9 3 2 85.40 85.64 1.00 o -8 3 2 41.59 39.69 0.68 o -7 3 2 101.63 108.84 1.08 o -6 3 2 0.35 0.15 0.15 o -5 3 2 21.42 21.92 0.32 o -4 3 2 248.54 243.00 1.85 o -3 3 2 120.10 121.13 1.00 o -2 3 2 112.55 118.47 0.89 o -1 3 2 4.59 3.31 0.14 o 0 3 2 322.20 352.52 2.27 o 1 3 2 4.11 4.21 0.16 o 2 3 2 2.11 3.86 0.20 o 3 3 2 22.94 26.24 0.39 o 4 3 2 13.77 18.05 0.35 o 5 3 2 61.18 65.88 0.72 o 6 3 2 8.28 8.49 0.37 o 7 3 2 29.91 32.40 0.65 o 8 3 2 12.31 8.80 0.46 o 9 3 2 112.33 110.12 1.68 o 10 3 2 41.40 38.61 0.99 o 11 3 2 19.96 15.84 0.99 o 12 3 2 0.44 0.45 0.51 o 13 3 2 81.89 87.69 1.66 o 14 3 2 7.44 7.45 0.55 o 15 3 2 5.22 5.26 0.69 o -14 4 2 38.20 46.47 1.60 o -13 4 2 6.49 5.44 0.72 o -12 4 2 7.13 6.72 0.77 o -11 4 2 0.33 0.18 0.70 o -10 4 2 50.86 54.19 1.38 o -9 4 2 54.50 56.96 1.30 o -8 4 2 42.82 41.02 1.19 o -7 4 2 526.80 535.83 5.14 o -6 4 2 12.22 10.07 0.58 o -5 4 2 65.31 66.90 0.90 o -4 4 2 31.16 33.09 0.48 o -3 4 2 125.74 134.60 1.02 o -2 4 2 0.61 0.35 0.17 o -1 4 2 1.03 1.41 0.23 o 0 4 2 17.75 19.35 0.39 o 1 4 2 5.30 4.39 0.21 o 2 4 2 0.15 -0.04 0.20 o 3 4 2 20.30 17.34 0.47 o 4 4 2 8.08 7.13 0.47 o 5 4 2 2.50 1.25 0.28 o 6 4 2 27.66 25.99 0.65 o 7 4 2 7.34 6.67 0.44 o 8 4 2 0.03 0.38 0.41 o 9 4 2 0.93 0.38 0.44 o 10 4 2 2.30 1.36 0.76 o 11 4 2 5.21 4.25 0.56 o 12 4 2 32.22 32.65 1.65 o 13 4 2 0.75 -0.08 1.07 o -9 5 2 2.80 2.99 0.70 o -8 5 2 9.31 10.43 0.74 o -7 5 2 5.56 5.16 0.73 o -6 5 2 13.92 12.77 0.71 o -5 5 2 1.00 -0.05 0.49 o -4 5 2 25.09 24.42 0.75 o -3 5 2 9.15 7.38 0.47 o -2 5 2 42.73 42.74 0.86 o -1 5 2 0.00 -0.18 0.47 o 0 5 2 33.33 36.75 0.92 o 1 5 2 11.30 10.99 0.59 o 2 5 2 11.26 10.95 0.55 o 3 5 2 40.26 42.83 0.92 o 4 5 2 74.21 72.97 1.22 o 5 5 2 93.61 94.47 1.45 o 6 5 2 0.19 0.28 0.70 o 7 5 2 13.52 11.03 1.61 o 8 5 2 8.76 8.33 0.93 o -20 1 3 19.87 22.72 1.29 o -19 1 3 25.65 27.38 1.16 o -18 1 3 7.52 5.64 0.68 o -17 1 3 80.45 77.71 1.30 o -16 1 3 82.67 76.07 1.11 o -15 1 3 14.40 14.97 0.56 o -14 1 3 58.19 46.19 0.64 o -13 1 3 3.59 5.68 0.23 o -12 1 3 0.16 1.00 0.28 o -11 1 3 22.89 16.96 0.34 o -10 1 3 43.31 54.63 0.56 o -9 1 3 764.71 824.77 7.70 o -8 1 3 8.43 9.67 0.20 o -7 1 3 159.07 166.60 1.12 o -6 1 3 143.60 159.67 1.11 o -5 1 3 556.44 572.30 3.91 o -4 1 3 933.77 967.17 6.52 o -3 1 3 152.15 175.74 1.18 o -2 1 3 2253.16 2249.52 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