#------------------------------------------------------------------------------ #$Date: 2022-11-10 04:38:44 +0200 (Thu, 10 Nov 2022) $ #$Revision: 279168 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/90/2109084.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_2109084 _cell_angle_alpha 90.000 _cell_angle_beta 102.701 _cell_angle_gamma 90.000 _cell_length_a 5.8546 _cell_length_b 10.1532 _cell_length_c 7.2722 _exptl_crystal_F_000 280.00 _reflns_d_resolution_high 0.7699 _cod_data_source_file aw5073MIE_140Ksup9.hkl _cod_data_source_block MIE_140K _shelx_title ' MIE_140K in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 161.86 _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 26199.39 24506.01 61.35 o 4 0 0 4700.46 4648.02 25.52 o 6 0 0 670.53 668.66 11.17 o 1 1 0 1761.33 1869.81 11.31 o 2 1 0 77.89 104.68 2.17 o 3 1 0 5007.39 4999.66 13.62 o 4 1 0 383.08 380.05 4.53 o 5 1 0 3623.80 3679.72 30.80 o 6 1 0 520.40 515.44 8.18 o 7 1 0 1755.54 1728.64 15.84 o 0 2 0 12763.55 13104.40 37.54 o 1 2 0 9945.15 10068.68 84.36 o 2 2 0 10957.13 11274.78 64.33 o 3 2 0 5895.26 5935.72 14.30 o 4 2 0 4077.88 4096.71 14.31 o 5 2 0 1283.42 1300.56 9.67 o 6 2 0 550.18 545.92 8.94 o 7 2 0 53.30 54.80 3.14 o 1 3 0 46.69 56.30 1.68 o 2 3 0 2459.57 2413.05 17.65 o 3 3 0 777.00 790.13 6.88 o 4 3 0 3596.58 3506.69 11.08 o 5 3 0 1300.82 1292.52 10.77 o 6 3 0 2078.16 2094.47 15.99 o 7 3 0 531.02 513.48 10.17 o 0 4 0 827.37 804.42 11.20 o 1 4 0 20166.15 19933.71 106.68 o 2 4 0 622.07 621.64 4.60 o 3 4 0 8120.16 8211.80 25.57 o 4 4 0 93.49 97.21 2.06 o 5 4 0 1836.35 1814.99 20.98 o 6 4 0 10.20 13.87 2.43 o 7 4 0 181.39 174.74 5.78 o 1 5 0 14.27 16.34 0.91 o 2 5 0 1826.02 1804.12 8.26 o 3 5 0 35.21 40.14 2.57 o 4 5 0 2574.13 2613.05 18.50 o 5 5 0 32.55 37.11 2.07 o 6 5 0 1873.55 1854.49 15.96 o 0 6 0 3759.85 3779.76 24.68 o 1 6 0 10202.48 10165.72 36.81 o 2 6 0 2924.67 2920.49 12.27 o 3 6 0 3771.31 3737.43 27.39 o 4 6 0 976.48 949.29 7.46 o 5 6 0 710.31 696.34 15.96 o 6 6 0 128.77 118.54 5.46 o 1 7 0 57.22 65.08 2.56 o 2 7 0 790.81 779.88 6.69 o 3 7 0 627.54 627.82 6.63 o 4 7 0 1259.26 1276.07 11.53 o 5 7 0 1073.12 1070.34 11.35 o 6 7 0 644.67 645.17 10.68 o 0 8 0 5317.80 5382.33 28.91 o 1 8 0 558.59 534.09 5.36 o 2 8 0 4334.89 4322.62 19.93 o 3 8 0 396.38 394.01 5.63 o 4 8 0 2072.04 2090.72 15.54 o 5 8 0 53.34 51.97 2.91 o 1 9 0 203.69 204.57 3.62 o 2 9 0 14.71 17.32 1.25 o 3 9 0 1009.27 1024.72 15.15 o 4 9 0 3.04 11.40 1.99 o 5 9 0 991.28 1012.38 13.32 o 0 10 0 3955.06 3996.98 33.95 o 1 10 0 384.20 379.62 5.47 o 2 10 0 2347.08 2357.73 33.61 o 3 10 0 255.27 245.30 5.60 o 4 10 0 571.18 577.27 19.58 o 1 11 0 76.63 80.60 2.72 o 2 11 0 17.18 20.64 1.65 o 3 11 0 348.30 369.32 7.15 o 4 11 0 115.52 122.15 4.60 o 0 12 0 300.81 319.58 9.20 o 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16010.83 16310.88 105.39 o 1 2 1 19334.76 19179.93 116.06 o 2 2 1 9605.20 9810.28 25.97 o 3 2 1 6702.94 6603.41 18.45 o 4 2 1 2689.93 2651.13 10.82 o 5 2 1 1713.82 1721.41 22.65 o 6 2 1 747.73 739.23 11.00 o 7 2 1 303.50 292.44 6.90 o -7 3 1 1685.07 1636.70 14.20 o -6 3 1 799.51 798.63 10.69 o -5 3 1 3694.26 3737.73 26.81 o -4 3 1 1901.17 1906.86 8.94 o -3 3 1 5818.09 5927.41 23.17 o -2 3 1 3272.61 3322.27 20.27 o -1 3 1 5701.66 5883.57 32.68 o 0 3 1 1145.23 1150.54 7.87 o 1 3 1 1056.01 1091.92 7.41 o 2 3 1 196.06 225.90 2.11 o 3 3 1 254.43 255.53 2.86 o 4 3 1 480.57 478.96 4.03 o 5 3 1 1038.05 1041.26 8.42 o 6 3 1 318.51 316.65 6.43 o 7 3 1 843.08 826.95 11.74 o -7 4 1 0.45 2.68 1.87 o -6 4 1 46.06 45.21 2.30 o -5 4 1 2.23 3.50 1.13 o -4 4 1 2212.74 2203.16 11.47 o -3 4 1 0.23 5.21 1.15 o -2 4 1 10527.24 10742.51 29.91 o -1 4 1 172.73 157.26 2.50 o 0 4 1 18782.60 18832.28 171.48 o 1 4 1 763.46 739.43 3.53 o 2 4 1 14551.29 14592.18 39.83 o 3 4 1 313.14 329.28 4.26 o 4 4 1 6337.53 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702.39 5.87 o 1 7 1 149.72 146.26 1.87 o 2 7 1 26.65 26.74 1.22 o 3 7 1 106.69 112.45 2.98 o 4 7 1 238.79 246.89 5.22 o 5 7 1 460.31 470.99 8.60 o 6 7 1 222.84 230.12 7.44 o -6 8 1 10.55 16.88 2.20 o -5 8 1 167.53 157.70 4.69 o -4 8 1 4.67 3.75 1.76 o -3 8 1 1760.60 1730.90 13.54 o -2 8 1 301.58 311.51 8.78 o -1 8 1 5422.50 5464.34 22.45 o 0 8 1 1031.73 1024.18 7.47 o 1 8 1 6189.10 6223.68 25.04 o 2 8 1 662.91 667.65 5.73 o 3 8 1 3079.51 3104.70 23.85 o 4 8 1 120.51 123.13 3.99 o 5 8 1 958.25 941.28 12.68 o -5 9 1 2.62 4.72 1.81 o -4 9 1 1941.55 2033.15 17.71 o -3 9 1 56.88 59.63 2.33 o -2 9 1 1661.04 1700.13 26.79 o -1 9 1 18.58 21.56 2.14 o 0 9 1 536.13 543.44 5.85 o 1 9 1 71.65 66.37 2.15 o 2 9 1 0.12 2.24 0.98 o 3 9 1 114.91 110.12 3.72 o 4 9 1 312.57 334.12 6.81 o 5 9 1 9.41 13.58 2.38 o -4 10 1 136.69 136.58 4.63 o -3 10 1 843.31 850.91 15.59 o -2 10 1 295.06 282.49 5.81 o -1 10 1 1758.36 1751.07 12.56 o 0 10 1 361.11 353.41 4.85 o 1 10 1 2339.70 2374.79 19.30 o 2 10 1 325.15 303.72 5.95 o 3 10 1 2034.41 2016.61 17.63 o 4 10 1 204.83 197.32 5.43 o -4 11 1 718.21 747.08 16.95 o -3 11 1 460.15 460.82 6.93 o -2 11 1 498.94 506.41 9.48 o -1 11 1 260.45 257.00 4.66 o 0 11 1 117.42 114.53 3.37 o 1 11 1 8.29 13.01 2.36 o 2 11 1 5.74 7.20 1.96 o 3 11 1 24.04 27.33 2.42 o -3 12 1 86.72 88.63 4.30 o -2 12 1 554.64 546.99 12.30 o -1 12 1 351.89 353.44 6.06 o 0 12 1 1089.89 1085.99 18.68 o 1 12 1 400.18 411.77 12.84 o 2 12 1 969.11 990.12 26.11 o -1 13 1 260.69 286.40 6.22 o 0 13 1 4.97 5.40 2.00 o -6 0 2 201.56 209.33 6.37 o -4 0 2 228.89 241.92 3.48 o -2 0 2 7175.70 7221.70 17.82 o 0 0 2 26126.90 24853.06 434.67 o 2 0 2 16716.43 16267.34 80.98 o 4 0 2 6218.62 6072.41 21.60 o 6 0 2 1994.96 2047.94 26.99 o -7 1 2 1983.11 1967.79 22.30 o -6 1 2 490.71 495.52 6.03 o -5 1 2 6247.77 6321.06 23.64 o -4 1 2 1208.21 1177.58 6.72 o -3 1 2 13698.18 13756.39 93.33 o -2 1 2 1412.75 1451.41 6.03 o -1 1 2 17267.37 17050.76 105.15 o 0 1 2 2084.17 2102.72 5.21 o 1 1 2 4829.25 4773.95 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635.19 8.40 o 3 3 3 1021.90 1040.54 7.38 o 4 3 3 13.85 16.37 1.41 o 5 3 3 9.60 13.81 1.69 o 6 3 3 5.16 7.01 1.72 o -7 4 3 15.28 21.44 1.78 o -6 4 3 929.62 916.95 8.27 o -5 4 3 69.84 76.17 3.06 o -4 4 3 199.05 201.15 5.75 o -3 4 3 171.68 176.95 2.81 o -2 4 3 690.90 692.23 5.22 o -1 4 3 12.45 25.44 4.67 o 0 4 3 3801.92 3735.45 11.12 o 1 4 3 598.87 586.70 3.46 o 2 4 3 5277.72 5194.25 24.29 o 3 4 3 349.50 351.62 4.45 o 4 4 3 3890.14 3927.40 26.71 o 5 4 3 51.10 59.45 3.55 o 6 4 3 1478.31 1490.20 13.53 o -6 5 3 104.20 102.15 3.66 o -5 5 3 4558.42 4580.70 20.13 o -4 5 3 196.05 201.63 3.76 o -3 5 3 8570.91 8766.89 48.87 o -2 5 3 242.97 262.92 3.92 o -1 5 3 7552.86 7576.98 29.86 o 0 5 3 328.41 331.78 2.95 o 1 5 3 4393.91 4276.03 18.20 o 2 5 3 192.25 180.91 2.58 o 3 5 3 1313.02 1281.60 8.81 o 4 5 3 54.82 55.70 2.25 o 5 5 3 34.73 36.83 2.21 o -6 6 3 606.78 636.00 9.72 o -5 6 3 53.13 56.60 2.50 o -4 6 3 127.60 137.75 3.34 o -3 6 3 23.98 33.78 4.21 o -2 6 3 228.96 238.30 5.29 o -1 6 3 176.37 180.96 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