#------------------------------------------------------------------------------ #$Date: 2024-01-20 04:42:15 +0200 (Sat, 20 Jan 2024) $ #$Revision: 289169 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/30/2023012.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_2023012 _cell_angle_alpha 90.000 _cell_angle_beta 103.946 _cell_angle_gamma 90.000 _cell_length_a 6.4068 _cell_length_b 25.2542 _cell_length_c 9.3395 _exptl_crystal_F_000 832.00 _reflns_d_resolution_high 0.7101 _cod_data_source_file yz20461sup2.hkl _cod_data_source_block 1 _shelx_title ' Gera in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 329.90 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -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 67552.62 69825.66 765.91 o 4 0 0 20034.78 20378.97 397.75 o 6 0 0 15742.32 14956.04 478.95 o 8 0 0 14.60 -67.67 202.52 o 1 1 0 6069.45 6138.39 64.74 o 2 1 0 789.67 843.33 52.33 o 3 1 0 20096.94 21187.04 265.48 o 4 1 0 1775.65 1826.64 95.95 o 5 1 0 17654.09 17364.34 284.29 o 6 1 0 3655.31 3447.17 159.13 o 7 1 0 8284.35 8055.95 280.70 o 8 1 0 1537.83 1569.05 166.61 o 1 2 0 65975.96 68074.26 400.20 o 2 2 0 22676.78 23630.00 219.27 o 3 2 0 40610.39 41635.41 422.37 o 4 2 0 4977.67 5063.07 136.08 o 5 2 0 6580.16 6603.36 171.46 o 6 2 0 1032.29 1016.56 120.32 o 7 2 0 1696.29 1933.61 171.82 o 8 2 0 12.24 327.87 141.86 o 1 3 0 34.91 86.71 23.80 o 2 3 0 21056.21 22206.20 226.42 o 3 3 0 647.94 794.23 70.57 o 4 3 0 9884.66 9715.45 190.89 o 5 3 0 303.26 404.22 89.22 o 6 3 0 16513.00 16072.40 326.14 o 7 3 0 23.57 0.12 130.15 o 8 3 0 12625.44 12628.61 336.28 o 0 4 0 23562.56 22770.42 236.91 o 1 4 0 45597.25 46225.25 246.85 o 2 4 0 15730.32 16233.84 182.77 o 3 4 0 53318.33 54913.50 520.43 o 4 4 0 4025.64 4276.10 138.93 o 5 4 0 5660.32 5916.12 159.88 o 6 4 0 1684.56 1615.07 135.34 o 7 4 0 918.34 832.33 137.31 o 8 4 0 181.05 239.35 147.73 o 1 5 0 83.97 101.48 28.65 o 2 5 0 5226.77 5270.87 91.70 o 3 5 0 13620.07 14315.64 246.71 o 4 5 0 4170.79 4258.53 126.79 o 5 5 0 13317.56 13270.51 243.22 o 6 5 0 7086.46 7135.54 215.95 o 7 5 0 6119.11 6106.82 234.52 o 8 5 0 3617.42 3448.05 224.77 o 0 6 0 108836.22 108115.77 877.63 o 1 6 0 2082.51 2109.23 39.07 o 2 6 0 47637.16 48353.33 345.88 o 3 6 0 1625.48 1644.32 96.11 o 4 6 0 17394.69 17331.08 297.82 o 5 6 0 93.48 183.82 115.38 o 6 6 0 6636.88 6693.39 190.48 o 7 6 0 92.12 226.84 109.04 o 8 6 0 104.57 345.00 131.49 o 1 7 0 410.49 461.79 35.25 o 2 7 0 2670.68 2894.75 67.59 o 3 7 0 14311.29 13940.58 211.67 o 4 7 0 615.92 683.50 93.53 o 5 7 0 20788.78 20622.29 322.76 o 6 7 0 3065.12 3054.73 144.43 o 7 7 0 7215.00 6905.68 225.82 o 8 7 0 2040.26 1952.94 189.52 o 0 8 0 33589.71 33489.28 279.82 o 1 8 0 38805.21 38481.30 239.89 o 2 8 0 14529.60 14803.62 158.85 o 3 8 0 29295.96 28789.63 311.30 o 4 8 0 5894.89 5810.64 158.92 o 5 8 0 7623.60 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453.80 53.86 o 4 12 0 9207.48 9277.65 188.97 o 5 12 0 1320.95 1496.87 109.60 o 6 12 0 6678.57 6950.34 215.54 o 7 12 0 21.44 307.81 134.13 o 8 12 0 10.46 16.55 360.46 o 1 13 0 410.60 478.19 51.59 o 2 13 0 310.88 223.74 34.56 o 3 13 0 9194.57 9055.63 135.06 o 4 13 0 5388.83 5396.39 148.56 o 5 13 0 14957.84 14914.18 272.86 o 6 13 0 2010.69 2455.19 183.04 o 7 13 0 8481.16 8829.79 298.67 o 8 13 0 979.32 1140.81 327.34 o 0 14 0 31868.71 31158.05 358.02 o 1 14 0 22257.68 20804.49 309.83 o 2 14 0 17130.19 17313.61 209.42 o 3 14 0 13690.02 13333.74 179.47 o 4 14 0 10296.11 10040.49 195.85 o 5 14 0 3606.68 3962.63 158.65 o 6 14 0 3497.22 3638.70 174.99 o 7 14 0 254.36 448.20 145.83 o 8 14 0 28.44 237.97 568.99 o 1 15 0 577.55 562.38 48.13 o 2 15 0 9839.74 10061.72 162.00 o 3 15 0 255.27 228.43 37.88 o 4 15 0 5471.22 5209.76 164.90 o 5 15 0 1076.73 1061.82 123.61 o 6 15 0 12121.37 12006.15 291.32 o 7 15 0 329.09 239.38 133.17 o 0 16 0 3172.32 3028.94 118.39 o 1 16 0 25003.39 22406.96 467.58 o 2 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34.06 76.39 o 2 25 0 336.34 438.57 91.20 o 3 25 0 4223.54 4123.68 171.22 o 4 25 0 490.20 541.77 124.42 o 5 25 0 8894.10 8863.55 367.60 o 6 25 0 10.70 -213.23 298.79 o 0 26 0 12101.58 12580.36 311.28 o 1 26 0 6935.25 7051.45 167.93 o 2 26 0 4802.41 4830.62 181.18 o 3 26 0 6302.07 6429.73 214.65 o 4 26 0 3529.74 3474.53 188.92 o 5 26 0 3210.29 3239.64 247.42 o 1 27 0 23.10 233.02 89.17 o 2 27 0 1878.58 1835.19 127.08 o 3 27 0 642.39 806.83 123.04 o 4 27 0 3602.37 3415.00 203.01 o 5 27 0 1985.43 2326.49 233.89 o 0 28 0 19.07 67.04 129.95 o 1 28 0 12377.69 12417.39 261.16 o 2 28 0 191.22 284.26 117.30 o 3 28 0 13100.36 13208.02 320.72 o 4 28 0 116.48 90.48 133.74 o 5 28 0 3190.36 2706.76 313.60 o 1 29 0 578.07 869.61 106.77 o 2 29 0 1576.85 1641.19 146.53 o 3 29 0 601.67 797.47 138.04 o 4 29 0 2135.54 2408.82 208.85 o 5 29 0 1029.01 967.36 305.91 o 0 30 0 12097.75 11919.58 317.97 o 1 30 0 1624.83 1691.24 139.05 o 2 30 0 7821.47 7916.14 254.62 o 3 30 0 1945.53 2011.41 179.96 o 4 30 0 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