#------------------------------------------------------------------------------ #$Date: 2019-06-11 07:19:33 +0300 (Tue, 11 Jun 2019) $ #$Revision: 215810 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/16/2021658.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_2021658 _cell_angle_alpha 90.000 _cell_angle_beta 93.683 _cell_angle_gamma 90.000 _cell_length_a 8.6877 _cell_length_b 15.1790 _cell_length_c 20.9944 _exptl_crystal_F_000 370.00 _reflns_d_resolution_high 0.7697 _cod_data_source_file yf31731sup2.hkl _cod_data_source_block 1 _shelx_title ' P21/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 352.30 _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 33366.93 33933.50 442.23 o 4 0 0 5665.54 5768.63 89.12 o 6 0 0 1142.46 1071.05 43.92 o 8 0 0 2604.51 2579.11 116.43 o 10 0 0 443.49 638.06 116.22 o 1 1 0 3270.48 2660.24 29.51 o 2 1 0 38885.20 35411.75 340.11 o 3 1 0 13564.65 13985.99 134.07 o 4 1 0 13140.25 12777.07 125.98 o 5 1 0 356.37 286.29 17.10 o 6 1 0 3524.96 3548.20 50.14 o 7 1 0 1148.67 1259.15 44.45 o 8 1 0 3249.55 3228.36 114.85 o 9 1 0 1237.91 1139.34 87.85 o 10 1 0 20.56 -15.12 55.05 o 11 1 0 308.80 305.46 70.74 o 0 2 0 2733.43 2860.37 57.45 o 1 2 0 257.83 196.85 6.20 o 2 2 0 11959.96 11101.46 116.92 o 3 2 0 3013.91 2577.89 40.44 o 4 2 0 9004.68 9484.52 96.75 o 5 2 0 16689.14 16397.52 161.84 o 6 2 0 50.83 12.69 18.97 o 7 2 0 691.74 705.34 59.05 o 8 2 0 1635.97 1722.33 149.99 o 9 2 0 1664.51 1533.98 83.82 o 10 2 0 1.72 108.29 55.98 o 11 2 0 80.28 195.30 104.57 o 1 3 0 19693.50 20241.51 198.04 o 2 3 0 20963.19 20228.65 208.18 o 3 3 0 2342.82 2454.67 36.72 o 4 3 0 3799.58 3929.47 48.10 o 5 3 0 8861.54 8908.49 95.25 o 6 3 0 42.09 89.72 19.52 o 7 3 0 528.19 521.85 50.96 o 8 3 0 55.70 114.01 118.45 o 9 3 0 4287.35 4419.15 110.98 o 10 3 0 1172.99 1157.70 70.10 o 11 3 0 935.24 1033.91 79.22 o 0 4 0 49374.39 50324.85 929.41 o 1 4 0 4773.63 4647.04 57.06 o 2 4 0 1552.97 1687.59 42.10 o 3 4 0 28029.72 28293.01 265.66 o 4 4 0 1134.95 1163.36 26.81 o 5 4 0 1.94 15.00 15.57 o 6 4 0 2855.31 2668.77 46.56 o 7 4 0 4423.63 4668.48 96.80 o 8 4 0 1518.54 1657.10 108.77 o 9 4 0 622.62 587.11 53.87 o 10 4 0 198.57 100.04 64.71 o 11 4 0 61.77 -13.95 79.88 o 1 5 0 19712.54 19976.52 195.52 o 2 5 0 6620.29 6378.03 77.26 o 3 5 0 31626.96 32366.01 319.01 o 4 5 0 186.26 110.01 14.54 o 5 5 0 6171.28 6425.99 74.90 o 6 5 0 3031.10 2939.18 50.56 o 7 5 0 2451.08 2563.96 67.94 o 8 5 0 3907.60 4053.14 183.30 o 9 5 0 302.82 240.70 51.69 o 10 5 0 0.68 144.30 61.48 o 0 6 0 27621.58 29812.67 478.42 o 1 6 0 14318.91 14747.07 155.93 o 2 6 0 2115.66 1917.23 30.75 o 3 6 0 75.20 155.07 13.52 o 4 6 0 4727.03 4731.45 62.57 o 5 6 0 5166.02 5277.27 66.39 o 6 6 0 1.80 12.61 23.16 o 7 6 0 4278.56 4364.84 93.24 o 8 6 0 1954.74 2137.89 140.43 o 9 6 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523.50 105.39 o 10 1 1 232.73 281.53 59.20 o 11 1 1 2511.65 2429.84 120.25 o -11 2 1 57.18 135.59 69.06 o -10 2 1 639.14 669.16 66.15 o -9 2 1 676.14 722.81 55.10 o -8 2 1 4665.66 4473.57 169.75 o -7 2 1 387.45 391.22 38.46 o -6 2 1 129.89 160.56 20.12 o -5 2 1 3514.27 3457.11 47.32 o -4 2 1 197.26 263.67 14.93 o -3 2 1 16.46 25.96 10.83 o -2 2 1 40717.68 37444.21 402.79 o -1 2 1 35640.52 34937.42 337.45 o 0 2 1 167.89 84.90 5.27 o 1 2 1 4629.41 4843.70 47.77 o 2 2 1 18475.67 19515.26 221.45 o 3 2 1 5903.89 6537.61 80.13 o 4 2 1 40907.20 41964.48 390.46 o 5 2 1 223.06 221.91 16.98 o 6 2 1 8904.73 9150.08 100.29 o 7 2 1 209.69 192.26 31.79 o 8 2 1 173.03 173.48 52.25 o 9 2 1 20.28 1.46 58.12 o 10 2 1 1097.31 1015.87 62.94 o 11 2 1 67.83 158.20 68.63 o -11 3 1 453.52 452.14 93.10 o -10 3 1 445.64 593.95 65.75 o -9 3 1 21.22 10.78 47.33 o -8 3 1 314.93 370.40 98.83 o -7 3 1 404.44 487.22 40.92 o -6 3 1 20502.63 20493.22 202.64 o -5 3 1 6343.07 6411.31 73.34 o -4 3 1 9423.63 9647.05 98.94 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21.09 o 4 9 1 3017.79 2868.27 53.27 o 5 9 1 1183.08 1162.09 38.99 o 6 9 1 282.51 302.07 40.97 o 7 9 1 2472.36 2557.18 94.98 o 8 9 1 1368.36 1252.13 65.21 o 9 9 1 207.53 278.27 62.67 o -9 10 1 364.40 422.80 93.81 o -8 10 1 126.74 113.65 56.98 o -7 10 1 871.30 802.19 57.44 o -6 10 1 2811.80 2934.29 145.02 o -5 10 1 1648.84 1735.66 55.43 o -4 10 1 2738.83 2765.35 51.57 o -3 10 1 3712.71 3774.59 54.52 o -2 10 1 12680.33 12640.18 144.02 o -1 10 1 3484.24 3575.70 61.95 o 0 10 1 7958.84 7969.93 128.28 o 1 10 1 1076.68 966.45 31.22 o 2 10 1 6452.86 6603.70 86.07 o 3 10 1 17.32 21.24 20.14 o 4 10 1 278.32 302.77 24.62 o 5 10 1 6.17 -14.89 25.72 o 6 10 1 3987.76 3928.66 87.33 o 7 10 1 1080.11 1172.58 102.94 o 8 10 1 3008.12 3031.78 116.65 o 9 10 1 0.49 145.27 70.42 o -9 11 1 101.55 134.00 68.33 o -8 11 1 133.26 128.65 59.48 o -7 11 1 394.39 269.50 51.26 o -6 11 1 8.89 -40.95 57.61 o -5 11 1 936.55 1052.24 47.58 o -4 11 1 1776.59 1739.59 51.20 o -3 11 1 44.34 40.75 24.53 o -2 11 1 10572.36 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