#------------------------------------------------------------------------------ #$Date: 2019-01-25 05:30:14 +0200 (Fri, 25 Jan 2019) $ #$Revision: 213313 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/83/2108364.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_2108364 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 7.3937 _cell_length_b 10.9533 _cell_length_c 29.0580 _exptl_crystal_F_000 1008.00 _reflns_d_resolution_high 0.8384 _cod_data_source_file wf51455NICz-LTsup4.hkl _cod_data_source_block 5NICz-LT _shelx_title ' ' _shelx_refln_list_code 4 _shelx_f_calc_maximum 325.28 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, z+1/2' 'x+1/2, -y, z' '-x+1/2, y, 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 0 0 -34 137.19 86.22 37.56 o 0 1 -34 56.47 62.00 27.12 o 2 0 -33 162.84 167.19 28.81 o 1 1 -33 16.32 13.10 17.63 o 2 1 -33 36.24 41.06 18.20 o 1 2 -33 71.66 46.52 17.94 o 1 3 -33 8.26 -14.77 18.95 o 0 0 -32 40.86 21.43 33.54 o 2 0 -32 4.83 45.50 26.43 o 0 1 -32 100.32 144.36 27.08 o 1 1 -32 8.40 26.10 17.04 o 2 1 -32 53.84 47.59 19.45 o 3 1 -32 5.31 0.23 17.69 o 0 2 -32 62.96 71.48 25.59 o 1 2 -32 47.54 51.03 17.65 o 2 2 -32 122.95 163.92 22.10 o 0 3 -32 152.22 161.68 28.32 o 1 3 -32 36.65 26.79 23.38 o 2 3 -32 31.26 20.53 17.96 o 0 4 -32 23.88 33.69 27.85 o 1 4 -32 46.30 55.37 19.56 o 2 0 -31 65.18 76.15 24.65 o 1 1 -31 24.01 20.63 16.16 o 2 1 -31 251.03 289.81 26.42 o 3 1 -31 4.89 24.65 19.88 o 1 2 -31 24.03 45.75 16.60 o 2 2 -31 19.50 38.34 18.52 o 3 2 -31 382.28 333.64 34.74 o 1 3 -31 1.38 24.30 17.76 o 2 3 -31 374.02 397.49 32.08 o 3 3 -31 1.33 39.71 17.21 o 1 4 -31 31.49 5.00 18.03 o 2 4 -31 12.50 25.37 17.63 o 1 5 -31 27.12 20.95 18.83 o 0 0 -30 902.96 1471.83 142.37 o 2 0 -30 2.85 -7.97 22.57 o 0 1 -30 259.33 293.77 35.14 o 1 1 -30 78.77 89.19 16.89 o 2 1 -30 125.48 97.80 17.96 o 3 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14.39 -20.96 20.96 o 2 0 26 751.06 956.39 123.57 o 4 0 26 18.28 -5.69 34.22 o 0 1 26 436.45 437.52 42.55 o 1 1 26 297.32 208.34 20.81 o 2 1 26 411.24 397.35 28.31 o 3 1 26 41.91 -1.28 20.85 o 4 1 26 14.15 -14.11 22.25 o 5 1 26 10.88 0.37 33.89 o 0 2 26 771.10 1027.77 60.11 o 1 2 26 608.17 706.16 40.51 o 2 2 26 113.62 122.30 20.82 o 3 2 26 7.74 -21.14 21.14 o 4 2 26 88.32 63.87 26.52 o 5 2 26 8.24 -32.00 32.00 o 0 3 26 2318.39 3038.27 164.70 o 1 3 26 504.64 502.44 33.63 o 2 3 26 3.89 -0.29 29.43 o 3 3 26 13.49 -21.83 21.83 o 4 3 26 9.19 -18.00 26.27 o 5 3 26 0.08 -40.71 40.71 o 0 4 26 190.79 214.67 23.62 o 1 4 26 763.12 749.76 54.41 o 2 4 26 34.28 18.90 21.71 o 3 4 26 260.58 211.24 28.13 o 4 4 26 106.96 121.76 23.17 o 5 4 26 8.28 20.77 24.92 o 0 5 26 165.31 244.68 25.95 o 1 5 26 16.80 39.19 21.37 o 2 5 26 216.37 193.28 26.71 o 3 5 26 135.04 144.31 25.06 o 4 5 26 51.58 71.53 22.27 o 0 6 26 121.29 206.81 31.08 o 1 6 26 17.72 37.35 21.47 o 2 6 26 14.72 49.09 24.15 o 3 6 26 5.54 17.12 20.74 o 4 6 26 184.19 347.35 35.00 o 0 7 26 60.19 55.32 35.28 o 1 7 26 17.63 34.18 25.73 o 2 7 26 82.29 104.17 29.07 o 3 7 26 76.79 88.77 30.40 o 0 8 26 9.20 -24.79 34.91 o 1 8 26 13.25 68.41 27.57 o 2 8 26 9.05 2.82 35.17 o 2 0 27 224.23 278.18 51.13 o 4 0 27 4.85 -20.47 64.54 o 1 1 27 84.21 58.34 20.21 o 2 1 27 2.79 6.91 19.87 o 3 1 27 10.41 -21.43 21.43 o 4 1 27 4.53 -15.14 23.30 o 5 1 27 13.31 16.15 31.79 o 1 2 27 676.70 684.85 46.19 o 2 2 27 5.63 -18.21 20.06 o 3 2 27 26.19 18.41 24.56 o 4 2 27 102.59 86.23 32.22 o 5 2 27 51.80 -11.36 43.22 o 1 3 27 25.88 90.81 20.64 o 2 3 27 158.39 172.49 24.36 o 3 3 27 110.79 111.29 28.03 o 4 3 27 43.20 10.44 27.89 o 5 3 27 21.27 32.03 34.23 o 1 4 27 341.48 357.07 56.01 o 2 4 27 30.74 22.18 22.73 o 3 4 27 366.06 348.40 48.05 o 4 4 27 24.40 20.71 25.27 o 1 5 27 74.88 93.63 26.00 o 2 5 27 146.52 140.74 25.75 o 3 5 27 8.36 47.10 24.32 o 4 5 27 1.10 25.05 22.07 o 1 6 27 44.50 48.23 22.65 o 2 6 27 19.66 15.83 26.67 o 3 6 27 2.40 14.03 21.88 o 1 7 27 22.84 31.45 25.07 o 2 7 27 0.91 24.59 26.87 o 0 0 28 196.63 182.29 28.79 o 2 0 28 152.09 181.79 32.76 o 4 0 28 70.39 27.35 32.87 o 0 1 28 370.83 497.81 42.35 o 1 1 28 47.19 21.72 18.26 o 2 1 28 7.19 -11.53 20.23 o 3 1 28 24.86 3.09 29.29 o 4 1 28 1.71 -23.82 23.82 o 5 1 28 20.15 9.59 32.61 o 0 2 28 1163.53 1388.95 98.39 o 1 2 28 249.52 247.60 22.29 o 2 2 28 1.64 -20.87 20.87 o 3 2 28 79.46 52.43 28.36 o 4 2 28 60.47 2.13 39.21 o 0 3 28 593.06 582.15 42.30 o 1 3 28 327.94 450.90 56.31 o 2 3 28 178.20 192.98 26.66 o 3 3 28 137.00 149.08 28.31 o 4 3 28 113.63 45.02 42.45 o 0 4 28 21.84 26.31 19.66 o 1 4 28 8.26 81.85 19.05 o 2 4 28 8.78 4.04 23.60 o 3 4 28 83.02 107.60 26.44 o 4 4 28 100.28 117.12 23.33 o 0 5 28 275.76 185.62 25.32 o 1 5 28 81.25 133.61 23.71 o 2 5 28 13.78 46.99 25.57 o 3 5 28 51.15 101.61 34.80 o 0 6 28 79.84 71.28 23.96 o 1 6 28 60.27 72.43 23.56 o 2 6 28 20.61 11.39 26.81 o 3 6 28 8.05 31.98 24.59 o 0 7 28 26.08 47.80 53.95 o 1 7 28 8.78 38.52 24.22 o 2 0 29 12.69 -3.74 37.63 o 4 0 29 375.47 350.44 47.10 o 1 1 29 98.07 59.69 20.29 o 2 1 29 98.90 114.26 22.98 o 3 1 29 182.29 158.48 26.65 o 4 1 29 27.62 -22.00 48.62 o 1 2 29 36.05 92.55 19.92 o 2 2 29 90.78 109.08 22.97 o 3 2 29 100.14 142.88 31.52 o 4 2 29 30.04 33.65 54.24 o 1 3 29 300.23 287.90 28.57 o 2 3 29 102.94 112.82 33.84 o 3 3 29 356.55 318.56 30.97 o 4 3 29 6.33 -30.54 34.47 o 1 4 29 81.50 75.89 22.27 o 2 4 29 33.22 66.49 25.34 o 3 4 29 43.73 87.66 30.89 o 1 5 29 23.98 61.44 22.55 o 2 5 29 43.37 60.17 24.87 o 3 5 29 142.50 174.52 32.48 o 1 6 29 5.64 43.54 25.92 o 2 6 29 13.50 36.43 28.24 o 2 0 30 2.86 -29.66 29.66 o 4 0 30 13.35 -21.39 72.91 o 0 1 30 259.24 281.13 26.66 o 1 1 30 78.73 97.51 22.72 o 2 1 30 125.51 89.15 30.77 o 3 1 30 32.57 2.86 52.28 o 4 1 30 54.22 25.88 42.79 o 0 2 30 63.35 77.71 20.16 o 1 2 30 87.02 107.56 25.39 o 2 2 30 478.24 632.68 42.25 o 3 2 30 189.24 251.30 41.96 o 4 2 30 44.80 60.06 46.50 o 0 3 30 12.68 37.06 26.73 o 1 3 30 123.93 146.55 20.90 o 2 3 30 276.08 408.95 40.61 o 3 3 30 105.28 160.53 30.47 o 0 4 30 71.49 120.21 23.16 o 1 4 30 34.58 66.46 22.43 o 2 4 30 149.65 158.32 27.30 o 3 4 30 302.23 263.68 37.76 o 0 5 30 7.69 67.98 34.23 o 1 5 30 27.92 42.20 25.32 o 2 5 30 8.75 28.84 26.87 o 0 6 30 105.08 134.97 62.81 o 1 6 30 5.93 59.57 36.78 o 2 0 31 65.11 2.39 72.18 o 1 1 31 24.02 6.89 28.57 o 2 1 31 250.99 260.61 27.30 o 3 1 31 4.91 -15.54 38.92 o 1 2 31 24.00 62.18 24.18 o 2 2 31 19.50 57.10 25.65 o 3 2 31 382.37 384.15 37.70 o 1 3 31 1.39 43.21 21.45 o 2 3 31 373.99 426.01 39.40 o 3 3 31 1.34 65.67 65.02 o 1 4 31 31.48 21.63 22.72 o 2 4 31 12.52 33.93 28.44 o 1 5 31 27.09 30.71 26.78 o 2 0 32 4.83 -25.91 68.19 o 0 1 32 100.34 166.41 28.39 o 1 1 32 8.38 4.04 27.26 o 2 1 32 53.83 17.93 41.17 o 3 1 32 5.31 -29.36 50.22 o 0 2 32 62.96 105.83 25.60 o 1 2 32 47.50 84.65 24.51 o 2 2 32 122.95 124.97 27.54 o 0 3 32 152.22 197.01 24.69 o 1 3 32 36.68 63.17 20.83 o 2 3 32 31.29 66.21 40.68 o 0 4 32 23.89 102.86 26.12 o 1 4 32 46.28 74.68 24.31 o 2 0 33 162.68 153.97 39.24 o 1 1 33 16.35 18.82 25.03 o 2 1 33 36.22 1.68 44.91 o 1 2 33 71.76 82.03 25.37 o 2 2 33 104.96 129.25 42.40 o 1 3 33 8.25 62.55 25.73 o 0 1 34 56.49 88.09 24.62 o 1 1 34 3.97 41.98 39.61 o