#------------------------------------------------------------------------------ #$Date: 2020-11-24 07:14:04 +0200 (Tue, 24 Nov 2020) $ #$Revision: 259229 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/87/2108731.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_2108731 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 5.1732 _cell_length_b 8.2864 _cell_length_c 22.2637 _exptl_crystal_F_000 408.00 _reflns_d_resolution_high 1.0856 _cod_data_source_file aw50494MHA-Isup2.hkl _cod_data_source_block 4MHA-I _shelx_title ' 4mH in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 95.40 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' '-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 2 0 0 574.73 555.60 5.28 o 4 0 0 13.19 19.39 3.64 o 1 1 0 734.34 678.99 3.73 o 2 1 0 1262.66 1263.32 7.65 o 3 1 0 0.06 -0.87 0.87 o 4 1 0 5.30 3.81 1.28 o 0 2 0 5613.69 5379.91 56.72 o 1 2 0 2057.35 1991.88 11.89 o 2 2 0 182.97 179.11 2.30 o 3 2 0 349.45 369.58 3.78 o 4 2 0 130.18 136.42 3.16 o 1 3 0 2099.83 2275.41 17.47 o 2 3 0 928.24 953.66 6.30 o 3 3 0 5.11 4.13 1.03 o 4 3 0 7.73 10.04 1.54 o 0 4 0 13.63 14.19 0.94 o 1 4 0 2.11 2.31 0.80 o 2 4 0 115.58 105.11 1.85 o 3 4 0 7.06 5.86 1.15 o 4 4 0 17.52 20.56 1.88 o 1 5 0 14.47 13.95 1.40 o 2 5 0 19.24 23.47 1.89 o 3 5 0 42.21 49.21 2.43 o 0 6 0 215.46 210.54 3.44 o 1 6 0 94.91 80.60 3.05 o 2 6 0 75.70 82.91 3.04 o 1 7 0 7.41 4.72 2.07 o 1 0 1 908.45 754.73 3.87 o 2 0 1 1109.33 1078.45 6.41 o 3 0 1 450.58 510.18 4.05 o 4 0 1 106.44 100.74 2.42 o -4 1 1 5.87 5.11 1.29 o -3 1 1 888.70 897.48 6.55 o -2 1 1 38.87 37.70 1.10 o -1 1 1 1765.42 1682.67 8.81 o 0 1 1 54.10 45.53 0.62 o 1 1 1 1766.17 1669.24 8.88 o 2 1 1 38.74 36.85 0.94 o 3 1 1 890.42 900.12 6.50 o 4 1 1 5.83 6.52 1.36 o -4 2 1 27.18 27.86 1.63 o -3 2 1 0.45 -0.82 0.82 o -2 2 1 355.96 382.01 3.32 o -1 2 1 9101.13 8768.39 50.46 o 0 2 1 1744.17 1549.38 9.42 o 1 2 1 9099.81 8827.79 57.41 o 2 2 1 355.57 376.53 4.09 o 3 2 1 0.45 0.06 0.89 o 4 2 1 27.08 25.62 2.06 o -4 3 1 37.48 40.02 1.89 o -3 3 1 127.87 131.20 2.81 o -2 3 1 473.13 487.61 3.78 o -1 3 1 1444.00 1405.95 9.97 o 0 3 1 11.83 11.35 0.56 o 1 3 1 1442.99 1396.35 9.59 o 2 3 1 473.60 497.28 4.00 o 3 3 1 127.70 132.10 2.22 o 4 3 1 37.57 38.13 2.09 o -4 4 1 11.98 12.65 1.60 o -3 4 1 7.55 7.47 1.35 o -2 4 1 185.46 192.79 2.39 o -1 4 1 309.67 322.49 3.55 o 0 4 1 189.04 186.59 1.91 o 1 4 1 310.31 321.67 3.25 o 2 4 1 185.55 195.45 2.30 o 3 4 1 7.54 8.52 1.07 o 4 4 1 12.01 10.60 1.74 o -3 5 1 53.33 50.63 2.63 o -2 5 1 323.04 353.83 5.02 o -1 5 1 29.63 35.76 1.77 o 0 5 1 31.29 31.10 0.99 o 1 5 1 29.66 33.80 2.31 o 2 5 1 322.69 347.72 6.00 o 3 5 1 53.31 53.25 2.70 o -2 6 1 38.93 35.82 2.49 o -1 6 1 2.13 1.90 2.25 o 0 6 1 85.14 83.68 1.73 o 1 6 1 2.13 5.26 1.76 o 2 6 1 38.85 39.00 2.63 o -1 7 1 60.03 64.01 4.71 o 0 7 1 0.44 -1.03 1.45 o 1 7 1 60.04 61.01 3.92 o 0 0 2 345.88 328.80 2.44 o 1 0 2 163.63 166.76 1.48 o 2 0 2 98.35 93.22 1.46 o 3 0 2 109.82 97.70 1.87 o 4 0 2 28.17 26.11 1.58 o -4 1 2 85.00 83.93 2.56 o -3 1 2 0.84 -0.65 0.87 o -2 1 2 1892.53 1864.60 10.49 o -1 1 2 4391.72 4209.72 26.71 o 0 1 2 3628.27 3357.33 21.72 o 1 1 2 4392.10 4193.86 23.69 o 2 1 2 1890.85 1869.76 10.46 o 3 1 2 0.83 0.45 0.80 o 4 1 2 84.76 83.92 2.72 o -4 2 2 25.74 28.88 1.65 o -3 2 2 156.56 159.29 2.42 o -2 2 2 58.56 61.80 1.47 o -1 2 2 2782.20 2670.48 14.94 o 0 2 2 6056.39 5850.59 36.88 o 1 2 2 2783.38 2671.56 15.33 o 2 2 2 58.56 60.09 1.50 o 3 2 2 156.53 159.10 3.05 o 4 2 2 25.60 27.89 1.73 o -4 3 2 33.99 35.26 1.85 o -3 3 2 54.34 51.67 1.58 o -2 3 2 428.02 470.45 3.84 o -1 3 2 12.71 14.77 1.15 o 0 3 2 63.26 61.41 1.20 o 1 3 2 12.59 15.42 0.87 o 2 3 2 428.70 470.01 4.09 o 3 3 2 54.46 51.51 1.58 o 4 3 2 34.07 33.94 1.97 o -4 4 2 73.24 66.54 3.35 o -3 4 2 17.40 16.30 1.34 o -2 4 2 302.57 289.03 3.42 o -1 4 2 1919.58 1946.63 14.79 o 0 4 2 66.61 67.72 1.35 o 1 4 2 1918.26 1936.80 17.30 o 2 4 2 302.65 284.86 2.95 o 3 4 2 17.35 17.20 1.45 o 4 4 2 73.33 59.98 3.84 o -3 5 2 15.23 15.56 1.77 o -2 5 2 252.53 258.25 4.79 o -1 5 2 52.97 54.78 2.06 o 0 5 2 363.69 347.39 3.37 o 1 5 2 52.94 55.35 3.28 o 2 5 2 252.40 253.46 3.29 o 3 5 2 15.28 14.07 2.40 o -2 6 2 1.31 0.69 1.81 o -1 6 2 9.92 8.65 1.77 o 0 6 2 0.19 0.88 0.85 o 1 6 2 9.97 10.45 1.81 o 2 6 2 1.33 1.31 1.91 o -1 7 2 5.95 11.22 2.87 o 0 7 2 5.37 5.61 1.79 o 1 7 2 5.94 8.37 2.84 o 1 0 3 1017.10 1002.51 5.53 o 2 0 3 9.83 9.28 0.64 o 3 0 3 28.25 23.57 1.20 o 4 0 3 37.22 36.39 1.74 o -4 1 3 40.84 42.76 1.94 o -3 1 3 115.42 123.16 2.93 o -2 1 3 680.67 709.47 4.61 o -1 1 3 2382.46 2263.89 11.17 o 0 1 3 529.76 514.10 3.05 o 1 1 3 2381.81 2263.45 13.47 o 2 1 3 681.01 708.67 4.79 o 3 1 3 115.31 121.73 1.99 o 4 1 3 40.93 44.19 2.07 o -4 2 3 30.44 31.93 1.72 o -3 2 3 36.22 38.84 1.31 o -2 2 3 260.35 271.56 2.74 o -1 2 3 683.12 711.55 4.28 o 0 2 3 1816.19 1639.92 9.98 o 1 2 3 682.66 711.04 4.50 o 2 2 3 260.17 273.27 2.70 o 3 2 3 36.27 38.74 1.26 o 4 2 3 30.44 32.71 1.82 o -4 3 3 1.52 0.93 1.23 o -3 3 3 177.18 167.16 2.28 o -2 3 3 1039.99 1025.11 6.62 o -1 3 3 10.56 9.28 0.90 o 0 3 3 1.14 1.37 0.65 o 1 3 3 10.66 9.33 0.64 o 2 3 3 1040.39 1034.61 7.64 o 3 3 3 176.87 172.16 2.37 o 4 3 3 1.51 2.94 1.39 o -3 4 3 0.44 0.01 1.40 o -2 4 3 291.32 256.58 2.93 o -1 4 3 876.95 819.45 7.49 o 0 4 3 6.38 5.69 0.76 o 1 4 3 876.95 815.49 7.35 o 2 4 3 291.10 258.81 2.88 o 3 4 3 0.43 2.15 1.24 o -3 5 3 46.53 46.13 3.41 o -2 5 3 70.79 67.28 2.44 o -1 5 3 87.63 91.69 2.09 o 0 5 3 116.76 135.69 2.10 o 1 5 3 87.72 91.04 2.68 o 2 5 3 70.89 68.59 1.75 o 3 5 3 46.68 45.37 2.26 o -2 6 3 106.04 106.35 3.70 o -1 6 3 100.94 99.15 3.93 o 0 6 3 185.99 180.90 2.61 o 1 6 3 101.01 103.15 3.25 o 2 6 3 105.97 111.75 4.05 o -1 7 3 33.08 39.53 3.05 o 0 7 3 36.51 37.01 2.03 o 1 7 3 33.02 28.95 3.43 o 0 0 4 3166.64 2795.18 18.36 o 1 0 4 1.64 -0.13 0.84 o 2 0 4 392.26 359.83 2.80 o 3 0 4 86.10 88.12 2.22 o 4 0 4 6.84 4.11 1.25 o -4 1 4 76.45 74.31 2.35 o -3 1 4 78.68 85.08 1.81 o -2 1 4 70.61 69.70 1.40 o -1 1 4 319.13 283.48 2.99 o 0 1 4 350.08 322.71 1.89 o 1 1 4 319.74 280.58 2.10 o 2 1 4 70.53 67.95 1.50 o 3 1 4 78.68 84.41 2.62 o 4 1 4 76.21 81.62 2.98 o -4 2 4 12.02 10.74 1.40 o -3 2 4 0.46 0.54 0.82 o -2 2 4 21.41 19.68 1.01 o -1 2 4 56.12 55.76 1.05 o 0 2 4 443.11 412.15 4.19 o 1 2 4 56.01 52.29 1.16 o 2 2 4 21.45 22.96 0.91 o 3 2 4 0.45 1.13 0.89 o 4 2 4 12.02 8.72 1.44 o -4 3 4 45.66 43.66 2.07 o -3 3 4 84.83 86.05 1.87 o -2 3 4 306.70 316.42 3.03 o -1 3 4 382.34 401.60 3.17 o 0 3 4 622.49 591.51 5.08 o 1 3 4 381.84 403.84 3.40 o 2 3 4 306.43 314.63 3.64 o 3 3 4 85.10 83.81 1.95 o 4 3 4 45.81 44.20 2.11 o -3 4 4 315.92 291.96 3.86 o -2 4 4 469.24 437.55 4.09 o -1 4 4 202.48 219.45 2.69 o 0 4 4 40.71 41.74 1.33 o 1 4 4 202.40 218.85 2.48 o 2 4 4 468.69 435.96 4.11 o 3 4 4 315.69 286.33 4.40 o -3 5 4 3.29 4.49 1.59 o -2 5 4 0.24 0.97 1.32 o -1 5 4 42.32 44.92 2.18 o 0 5 4 11.71 11.26 0.99 o 1 5 4 42.30 42.00 1.46 o 2 5 4 0.24 0.69 0.99 o 3 5 4 3.27 5.50 1.63 o -2 6 4 417.57 391.36 5.90 o -1 6 4 78.88 86.76 3.85 o 0 6 4 243.34 237.59 3.11 o 1 6 4 78.81 78.45 1.88 o 2 6 4 417.92 389.13 6.64 o -1 7 4 14.99 13.05 2.43 o 0 7 4 24.93 28.34 1.96 o 1 7 4 14.92 12.09 1.68 o 1 0 5 41.57 40.34 2.09 o 2 0 5 2.58 1.87 0.65 o 3 0 5 33.79 32.74 1.21 o 4 0 5 24.23 25.55 2.06 o -4 1 5 17.99 17.79 1.57 o -3 1 5 23.77 21.33 1.14 o -2 1 5 333.83 322.12 2.74 o -1 1 5 977.99 924.78 5.47 o 0 1 5 220.64 194.31 1.93 o 1 1 5 978.25 929.28 5.42 o 2 1 5 334.22 324.17 2.72 o 3 1 5 23.78 22.30 1.14 o 4 1 5 18.05 20.58 1.47 o -4 2 5 63.41 66.59 2.31 o -3 2 5 58.75 64.23 1.86 o -2 2 5 242.91 259.33 2.38 o -1 2 5 228.28 220.50 1.93 o 0 2 5 1683.69 1673.33 9.60 o 1 2 5 228.41 216.24 1.99 o 2 2 5 242.80 255.89 3.16 o 3 2 5 58.64 61.04 1.70 o 4 2 5 63.28 62.98 2.12 o -4 3 5 71.57 70.36 2.26 o -3 3 5 77.20 70.52 1.80 o -2 3 5 19.09 20.83 1.02 o -1 3 5 66.17 74.68 1.48 o 0 3 5 130.42 143.75 2.02 o 1 3 5 66.02 72.22 1.28 o 2 3 5 19.09 20.80 0.89 o 3 3 5 77.16 70.63 1.76 o 4 3 5 71.57 69.28 2.52 o -3 4 5 101.75 108.82 2.51 o -2 4 5 12.69 12.06 1.10 o -1 4 5 120.81 119.88 1.90 o 0 4 5 65.66 71.73 1.75 o 1 4 5 120.81 123.02 1.76 o 2 4 5 12.61 12.83 1.08 o 3 4 5 101.87 105.54 2.45 o -3 5 5 113.98 101.32 2.98 o -2 5 5 151.49 151.58 2.62 o -1 5 5 57.19 65.00 1.66 o 0 5 5 39.91 41.90 1.49 o 1 5 5 57.23 64.06 1.95 o 2 5 5 151.20 151.84 2.72 o 3 5 5 113.90 113.82 3.47 o -2 6 5 140.63 135.17 2.61 o -1 6 5 15.63 15.98 1.38 o 0 6 5 15.48 15.79 1.33 o 1 6 5 15.60 15.73 1.65 o 2 6 5 140.62 134.01 4.78 o -1 7 5 96.77 98.27 6.72 o 0 7 5 16.79 18.71 1.88 o 1 7 5 97.03 95.31 4.64 o 0 0 6 37.27 34.84 1.24 o 1 0 6 84.15 72.71 2.02 o 2 0 6 7.07 6.14 0.76 o 3 0 6 0.09 -0.40 0.81 o 4 0 6 24.61 23.90 2.02 o -4 1 6 7.40 6.51 1.39 o -3 1 6 29.94 30.79 1.29 o -2 1 6 206.59 212.00 2.22 o -1 1 6 447.75 472.22 3.71 o 0 1 6 0.05 -0.50 0.50 o 1 1 6 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1.63 o 1 6 6 2.34 1.96 1.11 o 2 6 6 3.72 2.96 1.46 o -1 7 6 70.32 73.03 4.29 o 0 7 6 89.15 82.75 4.71 o 1 7 6 70.29 65.19 4.28 o 1 0 7 422.88 425.08 3.06 o 2 0 7 199.79 191.59 2.11 o 3 0 7 20.11 19.68 1.06 o 4 0 7 183.96 200.45 3.28 o -4 1 7 15.32 18.37 1.64 o -3 1 7 1.69 2.07 0.92 o -2 1 7 156.70 157.30 2.95 o -1 1 7 336.52 313.83 2.37 o 0 1 7 829.88 814.94 4.65 o 1 1 7 336.36 313.70 2.83 o 2 1 7 156.56 156.72 2.02 o 3 1 7 1.66 0.01 0.90 o 4 1 7 15.26 20.83 1.54 o -4 2 7 67.33 65.59 2.10 o -3 2 7 36.44 40.59 1.53 o -2 2 7 280.72 257.10 2.60 o -1 2 7 50.85 53.18 1.15 o 0 2 7 57.84 58.29 1.28 o 1 2 7 50.82 53.21 1.12 o 2 2 7 280.35 262.26 2.42 o 3 2 7 36.27 41.14 1.49 o 4 2 7 67.50 66.80 2.22 o -4 3 7 141.51 137.36 2.91 o -3 3 7 271.07 261.77 3.22 o -2 3 7 146.80 160.74 2.00 o -1 3 7 510.74 542.26 4.22 o 0 3 7 260.68 250.05 2.37 o 1 3 7 510.20 543.72 4.11 o 2 3 7 146.88 149.19 2.04 o 3 3 7 271.04 270.89 3.13 o 4 3 7 141.40 134.34 3.24 o -3 4 7 24.11 22.99 1.58 o -2 4 7 70.68 70.79 2.07 o -1 4 7 52.05 50.32 1.31 o 0 4 7 26.66 27.74 1.33 o 1 4 7 52.02 46.60 1.39 o 2 4 7 70.60 70.07 1.72 o 3 4 7 24.12 29.07 1.54 o -3 5 7 183.00 171.57 3.75 o -2 5 7 65.09 62.48 2.36 o -1 5 7 19.10 20.28 1.24 o 0 5 7 369.40 360.86 4.21 o 1 5 7 19.09 16.87 1.80 o 2 5 7 64.91 62.42 2.70 o 3 5 7 183.11 175.34 4.54 o -2 6 7 2.93 -0.33 2.31 o -1 6 7 29.83 27.68 1.86 o 0 6 7 17.64 17.24 1.89 o 1 6 7 29.81 29.31 1.66 o 2 6 7 2.90 3.82 1.50 o 0 7 7 12.29 14.73 2.70 o 0 0 8 228.82 232.77 2.95 o 1 0 8 1011.20 1051.95 7.73 o 2 0 8 10.14 11.10 0.84 o 3 0 8 108.77 118.00 2.16 o 4 0 8 0.43 0.26 1.85 o -4 1 8 75.38 76.81 2.94 o -3 1 8 16.67 15.25 1.49 o -2 1 8 381.67 389.25 3.42 o -1 1 8 65.02 67.77 1.24 o 0 1 8 300.99 298.98 2.46 o 1 1 8 64.86 69.93 1.24 o 2 1 8 381.00 390.97 3.07 o 3 1 8 16.67 17.52 1.08 o 4 1 8 75.49 82.77 3.01 o -4 2 8 41.47 41.37 2.01 o -3 2 8 207.16 210.52 2.94 o -2 2 8 9.61 10.57 0.83 o -1 2 8 582.93 616.01 4.14 o 0 2 8 106.57 109.81 1.56 o 1 2 8 583.32 622.50 4.10 o 2 2 8 9.61 11.58 0.83 o 3 2 8 206.93 215.56 2.90 o 4 2 8 41.44 39.91 1.91 o -3 3 8 91.61 98.48 2.17 o -2 3 8 260.74 252.89 2.75 o -1 3 8 534.90 538.06 4.18 o 0 3 8 187.31 197.63 2.08 o 1 3 8 534.50 544.55 4.80 o 2 3 8 261.07 258.63 2.98 o 3 3 8 91.60 95.18 2.10 o -3 4 8 36.57 35.37 1.78 o -2 4 8 6.29 8.09 1.29 o -1 4 8 99.91 98.59 1.83 o 0 4 8 5.79 7.78 1.01 o 1 4 8 99.76 98.59 1.91 o 2 4 8 6.30 6.19 1.02 o 3 4 8 36.58 33.79 1.67 o -3 5 8 11.99 12.50 1.82 o -2 5 8 15.18 14.31 1.68 o -1 5 8 7.16 7.36 1.19 o 0 5 8 164.03 159.23 2.91 o 1 5 8 7.18 5.49 1.17 o 2 5 8 15.23 13.48 1.55 o 3 5 8 12.06 9.20 1.86 o -2 6 8 20.27 19.67 2.04 o -1 6 8 16.80 17.68 1.83 o 0 6 8 17.80 19.22 2.02 o 1 6 8 16.84 15.07 1.50 o 2 6 8 20.21 20.45 1.90 o 0 7 8 0.03 1.45 2.22 o 1 0 9 123.72 160.58 2.17 o 2 0 9 779.85 828.70 5.37 o 3 0 9 6.17 5.33 1.06 o 4 0 9 204.37 197.66 3.59 o -4 1 9 431.14 409.43 4.99 o -3 1 9 93.03 89.64 2.11 o -2 1 9 1053.18 1151.97 7.62 o -1 1 9 267.46 284.12 2.56 o 0 1 9 1647.06 1687.27 9.42 o 1 1 9 268.03 288.84 2.48 o 2 1 9 1053.01 1163.95 7.09 o 3 1 9 93.07 90.29 1.97 o 4 1 9 430.93 409.61 4.66 o -4 2 9 62.29 55.80 2.23 o -3 2 9 1.92 1.26 1.04 o -2 2 9 33.24 29.94 1.12 o -1 2 9 581.32 582.96 4.05 o 0 2 9 55.53 54.76 1.14 o 1 2 9 581.60 590.97 4.11 o 2 2 9 33.41 31.44 1.10 o 3 2 9 1.91 0.34 1.09 o 4 2 9 62.19 60.37 2.86 o -3 3 9 5.39 6.14 1.24 o -2 3 9 158.76 184.83 2.31 o -1 3 9 78.14 88.49 1.66 o 0 3 9 3.93 2.87 0.71 o 1 3 9 78.12 89.32 2.09 o 2 3 9 158.28 182.83 2.40 o 3 3 9 5.33 6.49 1.37 o -3 4 9 6.58 8.00 1.28 o -2 4 9 96.89 93.35 2.18 o -1 4 9 15.20 16.47 0.88 o 0 4 9 3.77 6.67 0.88 o 1 4 9 15.25 16.57 1.06 o 2 4 9 96.76 94.32 2.44 o 3 4 9 6.57 6.85 1.59 o -2 5 9 7.09 7.02 2.06 o -1 5 9 0.23 0.21 1.52 o 0 5 9 30.33 33.31 2.30 o 1 5 9 0.22 0.18 1.41 o 2 5 9 7.05 5.83 1.49 o -2 6 9 9.83 11.21 2.05 o -1 6 9 7.19 9.92 1.77 o 0 6 9 7.38 5.96 1.80 o 1 6 9 7.16 8.94 1.46 o 2 6 9 9.84 11.14 2.06 o 0 0 10 145.83 156.53 2.72 o 1 0 10 219.62 235.30 2.24 o 2 0 10 206.23 223.12 2.54 o 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