#------------------------------------------------------------------------------ #$Date: 2017-07-25 11:18:07 +0300 (Tue, 25 Jul 2017) $ #$Revision: 199045 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/80/2108052.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_2108052 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 6.9009 _cell_length_b 12.3706 _cell_length_c 28.6735 _exptl_crystal_F_000 1176.00 _reflns_d_resolution_high 0.7570 _cod_data_source_file xk5034IIsup3.fcf _cod_data_source_block II _shelx_title ' ProfMukai' _shelx_refln_list_code 4 _shelx_f_calc_maximum 209.79 _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 4 0 0 44013.01 63291.98 20521.97 o 6 0 0 6318.91 6817.49 507.04 o 8 0 0 37.40 86.28 29.27 o 1 1 0 106.83 84.11 4.72 o 2 1 0 6700.36 5344.49 51.25 o 3 1 0 1973.88 1726.13 28.16 o 4 1 0 2727.05 2861.57 37.83 o 5 1 0 1382.81 1289.54 57.76 o 6 1 0 1093.13 1203.46 59.00 o 7 1 0 3.92 12.41 8.69 o 8 1 0 626.13 569.04 51.31 o 9 1 0 38.34 40.67 15.05 o 0 2 0 45.75 50.26 9.13 o 1 2 0 35.28 14.65 2.54 o 2 2 0 4736.20 4841.80 47.68 o 3 2 0 11192.08 11417.74 357.28 o 4 2 0 1274.26 1453.33 20.78 o 5 2 0 93.58 227.08 133.00 o 6 2 0 552.94 761.82 47.07 o 7 2 0 131.95 203.24 35.91 o 8 2 0 120.67 129.94 34.52 o 9 2 0 22.86 29.51 11.93 o 1 3 0 114.06 83.23 6.06 o 2 3 0 34.19 48.27 4.13 o 3 3 0 842.84 756.55 36.65 o 4 3 0 100.37 51.40 15.85 o 5 3 0 275.54 294.29 86.00 o 6 3 0 150.41 142.49 31.86 o 7 3 0 95.36 64.12 20.76 o 8 3 0 72.56 53.49 14.98 o 0 4 0 533.89 332.58 17.88 o 1 4 0 9667.96 9647.87 102.74 o 2 4 0 1207.00 815.41 36.09 o 3 4 0 6245.40 6291.07 1691.13 o 4 4 0 282.83 246.18 106.98 o 5 4 0 906.25 873.29 24.74 o 6 4 0 9.63 49.41 12.45 o 7 4 0 1030.81 1030.25 62.01 o 8 4 0 43.94 34.10 14.95 o 1 5 0 196.89 171.31 11.71 o 2 5 0 7.85 8.00 2.28 o 3 5 0 482.99 413.80 8.32 o 4 5 0 5.10 -10.83 14.34 o 5 5 0 1.21 2.82 3.52 o 6 5 0 47.60 53.66 11.95 o 7 5 0 4.57 19.58 12.59 o 8 5 0 256.26 239.17 34.03 o 0 6 0 7164.94 7532.36 200.67 o 1 6 0 3370.05 4149.36 71.48 o 2 6 0 3304.35 3737.70 42.19 o 3 6 0 2861.53 3673.48 79.97 o 4 6 0 546.21 563.08 35.91 o 5 6 0 424.72 610.86 45.26 o 6 6 0 0.82 10.91 6.75 o 7 6 0 0.64 48.33 18.94 o 8 6 0 13.85 15.71 9.97 o 1 7 0 149.75 140.56 20.49 o 2 7 0 1.86 -11.73 15.45 o 3 7 0 1662.86 1473.68 57.56 o 4 7 0 286.76 267.71 28.34 o 5 7 0 1756.82 1763.29 82.63 o 6 7 0 22.61 25.77 9.39 o 7 7 0 37.26 23.62 8.60 o 8 7 0 0.01 17.23 13.37 o 0 8 0 20.74 51.61 40.16 o 1 8 0 28.02 84.16 57.32 o 2 8 0 151.53 108.45 26.22 o 3 8 0 56.98 70.75 13.18 o 4 8 0 735.15 781.92 34.36 o 5 8 0 35.54 20.01 10.07 o 6 8 0 40.76 28.51 9.57 o 7 8 0 7.76 36.58 14.26 o 1 9 0 51.42 36.70 12.66 o 2 9 0 104.09 59.41 11.68 o 3 9 0 2.69 -7.46 7.46 o 4 9 0 852.19 841.25 44.05 o 5 9 0 10.20 6.64 10.95 o 6 9 0 189.60 210.21 34.11 o 7 9 0 5.21 14.77 10.87 o 0 10 0 35.13 39.22 20.59 o 1 10 0 2632.01 2957.44 55.88 o 2 10 0 15.25 60.99 11.29 o 3 10 0 729.03 737.72 57.75 o 4 10 0 221.83 215.39 31.40 o 5 10 0 6.25 3.27 7.23 o 6 10 0 100.24 68.00 16.39 o 7 10 0 9.52 9.18 10.50 o 1 11 0 24.69 11.93 16.92 o 2 11 0 185.27 187.36 31.92 o 3 11 0 260.11 222.73 38.97 o 4 11 0 93.43 48.68 15.83 o 5 11 0 14.11 2.53 12.25 o 6 11 0 76.27 56.86 29.73 o 0 12 0 87.58 120.27 36.42 o 1 12 0 1101.92 1229.31 69.26 o 2 12 0 35.21 10.67 7.94 o 3 12 0 69.16 73.77 23.75 o 4 12 0 37.45 10.63 14.18 o 5 12 0 12.32 53.64 20.58 o 6 12 0 0.77 -6.69 17.59 o 1 13 0 100.33 108.74 32.66 o 2 13 0 1.85 25.62 8.84 o 3 13 0 2.17 7.26 15.37 o 4 13 0 198.44 174.22 43.90 o 5 13 0 0.07 -5.63 11.19 o 0 14 0 537.88 475.36 81.64 o 1 14 0 74.61 41.41 16.47 o 2 14 0 482.40 608.11 55.82 o 3 14 0 361.83 362.04 35.70 o 4 14 0 282.22 354.40 53.38 o 1 15 0 12.51 4.80 13.35 o 2 15 0 13.30 19.27 10.01 o 3 15 0 34.97 38.23 17.61 o 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124.70 21.17 o -3 4 1 3516.84 3447.81 36.32 o -2 4 1 510.65 480.19 26.07 o -1 4 1 8514.25 8134.19 65.01 o 0 4 1 426.21 521.84 5.24 o 1 4 1 8466.51 8378.60 71.14 o 2 4 1 493.37 474.99 23.55 o 3 4 1 3521.78 3516.37 844.02 o 4 4 1 137.59 176.07 54.91 o 5 4 1 2572.44 2541.51 1002.29 o 6 4 1 112.79 95.02 21.45 o 7 4 1 423.52 424.87 46.70 o 8 4 1 9.19 10.47 7.75 o -8 5 1 15.72 51.82 19.19 o -7 5 1 72.83 82.57 22.29 o -6 5 1 209.22 225.01 34.06 o -5 5 1 12.24 7.42 2.86 o -4 5 1 148.06 178.58 25.66 o -3 5 1 348.48 368.17 18.82 o -2 5 1 1985.54 2156.41 35.31 o -1 5 1 55.97 135.49 9.06 o 0 5 1 3029.84 3035.40 31.34 o 1 5 1 58.82 143.77 9.92 o 2 5 1 1984.85 2198.48 38.54 o 3 5 1 345.57 346.32 30.41 o 4 5 1 146.98 225.93 52.51 o 5 5 1 15.71 9.90 4.25 o 6 5 1 208.34 223.34 35.27 o 7 5 1 72.21 92.79 27.35 o 8 5 1 15.69 55.27 17.39 o -8 6 1 2.61 16.97 14.19 o -7 6 1 435.84 424.50 42.45 o -6 6 1 175.76 167.83 28.34 o -5 6 1 988.81 1063.79 40.99 o -4 6 1 581.83 583.42 38.09 o -3 6 1 1598.26 1630.31 70.78 o -2 6 1 867.04 683.90 13.16 o 0 6 1 548.75 425.49 30.47 o 2 6 1 850.37 650.02 9.97 o 3 6 1 1588.36 1612.16 36.21 o 4 6 1 575.87 568.21 38.28 o 5 6 1 982.37 972.95 39.80 o 6 6 1 172.12 148.54 24.57 o 7 6 1 435.83 480.95 46.70 o 8 6 1 3.13 9.03 7.18 o -8 7 1 32.06 26.93 15.31 o -7 7 1 524.26 601.88 47.00 o -6 7 1 8.13 11.22 7.53 o -5 7 1 399.64 625.08 55.15 o -4 7 1 20.28 40.71 10.43 o -3 7 1 270.16 343.56 23.75 o -2 7 1 82.21 21.82 21.67 o -1 7 1 98.99 156.23 20.66 o 0 7 1 112.39 80.08 18.14 o 1 7 1 94.53 161.24 23.51 o 2 7 1 80.28 78.49 13.19 o 3 7 1 257.21 335.10 25.61 o 4 7 1 18.09 46.38 11.27 o 5 7 1 392.27 637.81 48.08 o 6 7 1 7.87 15.10 5.77 o 7 7 1 523.66 564.69 46.67 o 8 7 1 34.02 8.07 24.49 o -7 8 1 242.04 210.07 44.23 o -6 8 1 413.18 354.26 46.48 o -5 8 1 17.86 14.72 6.41 o -4 8 1 806.46 829.59 35.09 o -3 8 1 533.36 559.35 49.10 o -2 8 1 1111.90 945.28 34.85 o -1 8 1 395.92 548.01 54.64 o 0 8 1 1991.99 1833.80 44.76 o 1 8 1 393.17 431.11 87.70 o 2 8 1 1099.07 982.70 36.22 o 3 8 1 525.77 664.07 31.34 o 4 8 1 806.39 871.11 37.74 o 5 8 1 14.72 15.27 5.39 o 6 8 1 421.21 382.84 49.83 o 7 8 1 235.97 169.78 39.86 o -7 9 1 4.87 9.35 12.43 o -6 9 1 118.30 123.99 28.94 o -5 9 1 2.98 13.25 6.00 o -4 9 1 316.28 448.95 43.31 o -3 9 1 13.44 0.91 4.40 o -2 9 1 566.24 562.22 46.83 o -1 9 1 334.39 404.04 35.62 o 0 9 1 873.58 819.67 55.74 o 1 9 1 333.39 391.23 35.96 o 2 9 1 577.69 535.92 44.45 o 3 9 1 13.04 4.45 7.31 o 4 9 1 326.34 431.88 53.82 o 5 9 1 2.72 12.02 5.00 o 6 9 1 120.94 139.63 34.14 o 7 9 1 5.37 -5.33 14.37 o -7 10 1 517.95 644.38 78.87 o -6 10 1 6.76 1.64 12.70 o -5 10 1 1384.93 1460.37 98.28 o -4 10 1 14.86 22.60 7.51 o -3 10 1 3346.46 3586.41 166.72 o -2 10 1 454.89 351.10 38.91 o -1 10 1 4967.56 4934.48 64.03 o 0 10 1 80.58 137.87 25.55 o 1 10 1 4955.83 4826.58 138.51 o 2 10 1 465.57 365.56 37.38 o 3 10 1 3326.77 3515.10 163.53 o 4 10 1 12.60 20.74 6.88 o 5 10 1 1389.96 1519.39 103.30 o 6 10 1 7.33 10.11 7.33 o 7 10 1 518.97 598.48 66.44 o -6 11 1 405.70 552.36 102.15 o -5 11 1 118.13 121.75 30.66 o -4 11 1 305.05 274.11 54.02 o -3 11 1 202.72 234.36 41.46 o -2 11 1 406.94 459.42 47.30 o -1 11 1 597.36 602.11 65.60 o 0 11 1 512.10 554.39 60.27 o 1 11 1 593.84 654.17 56.58 o 2 11 1 400.50 448.55 53.10 o 3 11 1 196.16 201.32 37.64 o 4 11 1 299.73 310.02 53.64 o 5 11 1 113.85 55.17 25.54 o 6 11 1 403.58 561.06 92.63 o -6 12 1 70.08 71.05 42.34 o -5 12 1 234.12 251.09 33.64 o -4 12 1 305.64 258.14 44.79 o -3 12 1 254.26 211.63 36.69 o -2 12 1 326.00 331.66 52.64 o -1 12 1 746.58 875.46 53.96 o 0 12 1 840.41 915.63 58.24 o 1 12 1 750.36 860.48 50.86 o 2 12 1 326.36 325.70 50.97 o 3 12 1 257.92 218.07 37.96 o 4 12 1 304.90 287.13 44.95 o 5 12 1 234.44 239.48 38.54 o 6 12 1 70.46 55.19 31.88 o -5 13 1 96.98 56.96 25.77 o -4 13 1 34.94 28.40 13.05 o -3 13 1 111.91 117.04 29.81 o -2 13 1 96.80 98.82 27.66 o -1 13 1 172.07 161.31 40.38 o 0 13 1 20.75 10.63 8.57 o 1 13 1 173.09 144.13 39.87 o 2 13 1 96.99 91.47 26.11 o 3 13 1 114.15 120.32 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2 1172.13 1842.74 32.78 o -3 1 2 1241.13 1239.88 19.70 o -2 1 2 5845.87 5832.22 49.74 o -1 1 2 13.41 16.46 2.76 o 0 1 2 771.88 868.74 18.68 o 1 1 2 14.84 18.37 2.28 o 2 1 2 5862.25 5948.17 49.45 o 3 1 2 1254.74 1290.57 20.22 o 4 1 2 1189.49 1835.81 47.56 o 5 1 2 1188.07 1175.83 58.62 o 6 1 2 781.53 1147.66 60.43 o 7 1 2 107.88 114.00 35.69 o 8 1 2 269.45 325.07 38.88 o 9 1 2 38.94 31.02 12.57 o -9 2 2 66.15 74.16 27.43 o -8 2 2 123.87 114.19 27.41 o -7 2 2 106.63 83.21 36.70 o -6 2 2 430.19 536.54 56.30 o -5 2 2 1771.06 2027.78 96.47 o -4 2 2 2310.58 2368.10 35.71 o -3 2 2 678.32 869.83 26.86 o -2 2 2 2723.23 2577.37 30.76 o -1 2 2 2289.04 2609.93 22.83 o 0 2 2 1277.70 999.05 9.40 o 1 2 2 2294.78 2580.25 23.24 o 2 2 2 2709.66 2560.03 22.45 o 3 2 2 659.97 900.50 20.65 o 4 2 2 2302.93 2423.45 31.40 o 5 2 2 1783.61 2210.06 274.50 o 6 2 2 425.65 520.38 58.32 o 7 2 2 102.19 86.78 29.41 o 8 2 2 122.09 123.88 32.78 o 9 2 2 66.24 69.49 21.26 o -8 3 2 2.48 4.63 8.56 o -7 3 2 154.80 141.83 38.65 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