#------------------------------------------------------------------------------ #$Date: 2016-10-08 04:31:00 +0300 (Sat, 08 Oct 2016) $ #$Revision: 187214 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/1/54/42/1544256.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_1544256 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 6.1146 _cell_length_b 28.3272 _cell_length_c 5.9614 _exptl_crystal_F_000 424.00 _reflns_d_resolution_high 0.8024 _cod_data_source_file bh4013Isup2.hkl _cod_data_source_block I _shelx_title ' cad4 in P 21 21 21' _shelx_refln_list_code 4 _shelx_f_calc_maximum 118.82 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -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 0 558.11 535.79 2.52 o 4 0 0 493.30 495.22 3.92 o 6 0 0 55.54 54.81 1.57 o 1 1 0 2168.25 2102.85 22.83 o 2 1 0 4.93 3.64 0.30 o 3 1 0 89.26 93.42 1.41 o 4 1 0 22.82 25.67 0.78 o 5 1 0 66.68 58.88 1.69 o 6 1 0 110.43 119.73 2.42 o 7 1 0 112.33 110.87 1.91 o 0 2 0 2011.68 1887.39 7.89 o 1 2 0 3231.38 3212.50 48.85 o 2 2 0 88.82 92.53 1.12 o 3 2 0 148.29 140.28 1.71 o 4 2 0 336.54 336.53 3.25 o 5 2 0 68.49 70.51 1.84 o 6 2 0 1.21 1.75 0.50 o 7 2 0 1.57 1.77 0.40 o 1 3 0 1944.92 1892.73 46.63 o 2 3 0 705.20 688.59 2.94 o 3 3 0 14.43 14.94 0.44 o 4 3 0 4.99 5.37 0.43 o 5 3 0 4.04 3.53 0.52 o 6 3 0 42.00 41.00 1.16 o 7 3 0 1.06 1.52 0.35 o 0 4 0 331.01 287.54 1.19 o 1 4 0 4850.63 5012.02 107.07 o 2 4 0 1427.20 1424.85 4.32 o 3 4 0 122.77 134.13 1.72 o 4 4 0 17.84 18.10 0.64 o 5 4 0 27.64 28.84 0.88 o 6 4 0 0.20 0.08 0.69 o 7 4 0 1.95 1.83 0.38 o 1 5 0 3621.02 2013.85 1826.01 o 2 5 0 19.64 17.77 0.55 o 3 5 0 569.22 602.35 3.62 o 4 5 0 5.71 6.48 0.46 o 5 5 0 250.45 235.48 3.26 o 6 5 0 71.89 71.91 1.92 o 7 5 0 10.65 10.64 0.57 o 0 6 0 2050.91 1764.16 12.87 o 1 6 0 30.38 36.29 0.56 o 2 6 0 3942.57 4103.36 28.05 o 3 6 0 0.25 0.09 0.43 o 4 6 0 228.29 233.38 2.81 o 5 6 0 26.90 22.25 0.81 o 6 6 0 103.86 104.44 2.28 o 7 6 0 21.59 21.25 0.66 o 1 7 0 873.70 717.76 13.14 o 2 7 0 761.35 734.73 3.39 o 3 7 0 149.41 147.03 1.90 o 4 7 0 14.08 13.08 0.59 o 5 7 0 75.64 66.26 1.84 o 6 7 0 117.69 126.39 2.45 o 7 7 0 12.33 13.29 0.56 o 0 8 0 14117.53 13795.45 45.97 o 1 8 0 2610.75 2461.71 28.72 o 2 8 0 310.57 305.83 2.27 o 3 8 0 89.20 95.74 1.57 o 4 8 0 75.35 71.05 1.64 o 5 8 0 3.26 3.27 0.51 o 6 8 0 9.05 10.45 0.65 o 7 8 0 4.71 3.49 0.39 o 1 9 0 2043.30 1961.79 46.84 o 2 9 0 31.99 27.79 0.81 o 3 9 0 165.77 160.63 2.07 o 4 9 0 74.13 76.57 1.72 o 5 9 0 8.36 6.87 0.60 o 6 9 0 1.17 1.50 0.47 o 7 9 0 76.42 76.56 1.43 o 0 10 0 1317.69 1225.90 3.98 o 1 10 0 1847.61 1880.52 24.90 o 2 10 0 1501.24 1499.89 5.41 o 3 10 0 52.67 48.05 1.19 o 4 10 0 0.12 0.26 0.35 o 5 10 0 11.34 9.00 0.66 o 6 10 0 56.38 54.53 1.46 o 7 10 0 37.94 33.36 0.89 o 1 11 0 87.16 78.35 0.86 o 2 11 0 1505.38 1593.46 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16 0 45.48 50.99 1.44 o 6 16 0 3.39 2.46 0.41 o 1 17 0 5.65 3.39 0.25 o 2 17 0 52.05 45.10 1.31 o 3 17 0 46.19 47.00 1.32 o 4 17 0 204.43 187.46 3.00 o 5 17 0 23.74 20.28 0.81 o 6 17 0 0.11 -0.13 0.49 o 0 18 0 86.32 100.00 1.75 o 1 18 0 1168.72 1136.15 14.29 o 2 18 0 86.37 84.81 1.80 o 3 18 0 63.45 65.58 1.75 o 4 18 0 101.49 110.29 2.38 o 5 18 0 18.99 16.61 0.73 o 6 18 0 9.56 10.22 0.51 o 1 19 0 239.04 239.07 6.04 o 2 19 0 5.09 6.32 0.51 o 3 19 0 95.70 93.40 2.09 o 5 19 0 11.65 10.11 0.63 o 6 19 0 8.91 7.68 0.45 o 0 20 0 105.72 104.09 1.95 o 1 20 0 299.10 294.89 2.33 o 2 20 0 108.74 96.51 2.05 o 3 20 0 14.68 12.95 0.70 o 4 20 0 57.20 52.25 1.51 o 5 20 0 45.66 41.32 1.26 o 6 20 0 7.84 7.69 0.43 o 1 21 0 24.51 25.00 1.21 o 2 21 0 233.27 241.29 3.23 o 3 21 0 129.45 113.47 2.37 o 4 21 0 9.54 8.96 0.65 o 5 21 0 2.32 2.97 0.45 o 6 21 0 0.10 -0.08 0.35 o 0 22 0 44.23 45.73 1.31 o 1 22 0 1.39 0.76 0.73 o 2 22 0 70.96 70.38 1.84 o 3 22 0 68.24 62.06 1.79 o 4 22 0 5.82 6.19 0.56 o 5 22 0 7.09 5.89 0.50 o 1 23 0 19.66 21.24 0.55 o 2 23 0 188.42 175.80 2.89 o 3 23 0 107.78 110.38 2.36 o 4 23 0 3.30 3.92 0.48 o 5 23 0 1.93 1.47 0.34 o 0 24 0 46.88 39.32 1.17 o 1 24 0 141.99 141.07 1.84 o 2 24 0 133.76 144.22 2.66 o 3 24 0 71.43 62.13 1.81 o 4 24 0 118.89 114.57 2.18 o 5 24 0 27.59 30.64 0.87 o 1 25 0 19.17 20.11 0.57 o 2 25 0 1.00 2.23 0.46 o 3 25 0 100.08 100.39 2.21 o 4 25 0 18.45 17.12 0.71 o 5 25 0 4.39 3.72 0.40 o 0 26 0 64.06 66.33 1.90 o 1 26 0 20.59 20.44 0.58 o 2 26 0 0.42 0.58 0.48 o 3 26 0 1.69 4.07 0.50 o 4 26 0 53.42 53.52 1.41 o 5 26 0 16.09 16.76 0.53 o 1 27 0 2.03 1.30 0.33 o 2 27 0 23.09 24.58 0.85 o 3 27 0 0.55 0.55 0.39 o 4 27 0 1.78 1.86 0.41 o 0 28 0 0.26 0.68 0.42 o 1 28 0 4.60 7.34 0.41 o 2 28 0 5.54 5.81 0.56 o 3 28 0 0.22 -0.13 0.51 o 4 28 0 88.05 85.87 1.52 o 1 29 0 3.03 3.36 0.63 o 2 29 0 33.95 33.00 1.04 o 3 29 0 34.80 31.11 0.98 o 4 29 0 0.61 0.72 0.31 o 0 30 0 9.05 10.61 0.60 o 1 30 0 2.63 2.18 0.71 o 2 30 0 5.10 4.83 0.48 o 3 30 0 72.09 74.24 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1.78 o 1 2 1 254.50 262.64 1.52 o -7 3 1 19.00 18.77 0.64 o -6 3 1 34.47 37.28 1.09 o -5 3 1 113.66 117.56 2.34 o -4 3 1 25.89 18.98 0.66 o -3 3 1 134.62 133.21 1.77 o -2 3 1 1603.97 1605.22 4.80 o -1 3 1 813.91 810.16 2.70 o 0 3 1 230.41 230.45 1.28 o 1 3 1 811.29 844.20 2.75 o -7 4 1 2.29 1.55 0.40 o -6 4 1 29.41 28.81 0.91 o -5 4 1 33.34 29.64 0.94 o -4 4 1 79.66 78.32 1.69 o -3 4 1 3.13 2.00 0.31 o -2 4 1 541.30 522.34 2.78 o -1 4 1 851.58 834.01 2.83 o 0 4 1 3040.99 3547.72 18.76 o 1 4 1 855.62 851.60 2.86 o -7 5 1 30.00 29.00 0.89 o -6 5 1 10.64 12.06 0.72 o -5 5 1 46.62 48.94 1.41 o -4 5 1 51.74 54.11 1.44 o -3 5 1 487.66 488.87 3.40 o -2 5 1 113.47 100.59 1.29 o -1 5 1 3349.87 3483.57 21.75 o 0 5 1 54.38 45.71 0.72 o 1 5 1 3357.70 3512.33 21.89 o -7 6 1 12.29 12.35 0.55 o -6 6 1 103.81 99.49 2.21 o -5 6 1 39.58 44.22 1.29 o -4 6 1 73.57 84.01 1.78 o -3 6 1 229.95 237.54 2.42 o -2 6 1 72.72 62.02 1.05 o -1 6 1 1072.89 1070.72 3.48 o 0 6 1 325.12 261.88 1.60 o 1 6 1 1067.30 1125.77 3.57 o -7 7 1 8.43 7.21 0.46 o -6 7 1 18.44 18.73 0.79 o -5 7 1 303.44 307.28 3.81 o -4 7 1 278.09 265.51 3.12 o -3 7 1 621.15 647.65 4.06 o -2 7 1 142.46 146.57 1.63 o -1 7 1 230.37 225.19 1.70 o 0 7 1 3876.11 3979.76 23.66 o 1 7 1 228.03 236.57 1.74 o -7 8 1 57.08 54.66 1.23 o -6 8 1 27.98 24.54 0.85 o -5 8 1 5.84 4.84 0.60 o -4 8 1 102.26 109.59 2.06 o -3 8 1 483.71 494.29 3.63 o -2 8 1 462.80 470.94 2.95 o -1 8 1 250.33 264.16 1.92 o 0 8 1 68.96 72.97 1.00 o 1 8 1 252.70 262.18 1.92 o -7 9 1 0.23 0.12 0.45 o -6 9 1 7.25 7.23 0.57 o -5 9 1 42.00 40.49 1.16 o -4 9 1 51.62 50.69 1.49 o -3 9 1 83.54 87.03 1.61 o -2 9 1 1231.57 1270.36 5.01 o -1 9 1 1512.46 1492.92 4.73 o 0 9 1 2264.38 2140.26 5.36 o 1 9 1 1516.64 1541.69 4.80 o -7 10 1 8.94 7.79 0.45 o -6 10 1 9.41 8.51 0.57 o -5 10 1 33.85 31.64 0.96 o -4 10 1 263.54 266.92 3.28 o -3 10 1 191.16 194.05 2.42 o -2 10 1 865.27 867.53 4.28 o -1 10 1 512.92 500.29 2.86 o 0 10 1 564.13 509.19 2.74 o 1 10 1 513.89 517.84 2.91 o -7 11 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6.46 6.96 0.43 o -5 20 1 4.74 3.89 0.50 o -4 20 1 8.20 6.72 0.56 o -3 20 1 4.66 4.65 0.54 o -2 20 1 40.24 37.00 1.09 o -1 20 1 71.03 67.55 1.69 o 0 20 1 157.64 162.93 2.47 o 1 20 1 72.64 70.93 1.70 o -6 21 1 0.02 0.76 0.25 o -5 21 1 12.91 12.95 0.63 o -4 21 1 16.40 13.92 0.71 o -3 21 1 39.81 42.00 1.25 o -2 21 1 105.15 104.19 2.17 o -1 21 1 109.10 105.85 2.14 o 0 21 1 34.57 39.80 1.18 o 1 21 1 106.84 107.21 2.14 o -5 22 1 6.37 6.35 0.50 o -4 22 1 0.76 1.61 0.42 o -3 22 1 90.58 82.50 2.06 o -2 22 1 79.23 77.55 1.97 o -1 22 1 16.39 16.79 0.70 o 0 22 1 0.09 -0.04 0.59 o 1 22 1 16.89 15.40 0.70 o -5 23 1 0.82 0.99 0.35 o -4 23 1 11.34 10.07 0.62 o -3 23 1 11.21 11.07 0.67 o -2 23 1 51.79 54.52 1.53 o -1 23 1 84.32 81.31 1.99 o 0 23 1 195.13 187.34 2.92 o 1 23 1 83.71 79.78 1.96 o -5 24 1 2.73 1.20 0.34 o -4 24 1 7.81 8.06 0.61 o -3 24 1 8.01 7.45 0.60 o -2 24 1 11.33 10.85 0.64 o -1 24 1 34.34 35.97 1.06 o 0 24 1 90.64 98.97 2.18 o 1 24 1 34.56 36.16 1.15 o -5 25 1 1.28 1.97 0.33 o -4 25 1 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