#------------------------------------------------------------------------------ #$Date: 2023-10-21 05:06:33 +0300 (Sat, 21 Oct 2023) $ #$Revision: 287069 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/31/23/2312319.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_2312319 _cell_angle_alpha 83.865 _cell_angle_beta 75.600 _cell_angle_gamma 80.454 _cell_length_a 8.9480 _cell_length_b 12.1900 _cell_length_c 14.8810 _exptl_crystal_F_000 688.00 _reflns_d_resolution_high 0.6641 _cod_data_source_file lu5029Isup2.hkl _cod_data_source_block I _shelx_title ' BI-3812_E6 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 127.10 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' 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 1 0 0 27.63 27.60 0.48 o 2 0 0 205.63 224.35 3.23 o 3 0 0 2881.49 2554.41 49.30 o 4 0 0 329.15 268.21 3.99 o 5 0 0 226.16 188.53 2.98 o 6 0 0 94.11 92.04 1.70 o 7 0 0 397.66 400.50 5.98 o 8 0 0 4.10 5.59 0.39 o 9 0 0 44.71 42.13 1.19 o 10 0 0 112.58 112.18 2.15 o -10 1 0 26.18 25.48 0.85 o -8 1 0 30.53 29.36 1.36 o -7 1 0 46.95 46.92 1.11 o -6 1 0 178.50 167.05 2.77 o -5 1 0 285.97 303.07 4.56 o -4 1 0 151.49 150.11 2.41 o -3 1 0 0.21 0.83 0.15 o -2 1 0 630.74 486.42 9.61 o -1 1 0 1159.88 1114.44 15.20 o 0 1 0 938.06 717.61 22.19 o 1 1 0 101.32 94.40 1.35 o 2 1 0 2291.65 1976.00 26.91 o 3 1 0 2365.72 2157.83 29.46 o 4 1 0 34.11 34.82 0.77 o 5 1 0 411.85 365.17 5.37 o 6 1 0 0.69 0.19 0.16 o 7 1 0 192.68 190.66 4.49 o 8 1 0 29.12 28.43 0.83 o 9 1 0 87.73 87.49 1.76 o 10 1 0 0.21 0.44 0.23 o 11 1 0 1.79 1.55 0.32 o -10 2 0 35.41 31.46 0.95 o -9 2 0 0.95 0.97 0.25 o -8 2 0 224.33 219.86 3.59 o -7 2 0 18.49 14.70 0.67 o -6 2 0 236.51 254.96 3.98 o -5 2 0 257.85 225.46 3.52 o -4 2 0 796.92 733.80 10.34 o -3 2 0 345.67 379.72 5.46 o -2 2 0 407.12 314.99 4.49 o -1 2 0 96.01 75.16 1.15 o 1 2 0 382.98 357.79 4.90 o 2 2 0 16155.64 15994.68 613.04 o 3 2 0 2.38 3.17 0.20 o 5 2 0 1962.37 1945.79 26.75 o 6 2 0 950.18 938.34 13.19 o 8 2 0 3.47 3.54 0.32 o 9 2 0 352.04 342.27 5.26 o 10 2 0 25.67 22.67 0.80 o 11 2 0 7.99 7.51 0.50 o -10 3 0 0.53 0.84 0.23 o -9 3 0 18.27 18.73 0.71 o -8 3 0 46.19 43.34 1.10 o -7 3 0 54.10 47.17 1.13 o -6 3 0 43.17 41.47 1.31 o -5 3 0 227.95 195.22 3.13 o -4 3 0 433.99 447.85 6.48 o -2 3 0 3627.83 3312.08 45.09 o -1 3 0 4334.69 3796.19 51.80 o 0 3 0 4.61 3.44 0.18 o 1 3 0 782.70 865.00 11.78 o 3 3 0 1933.39 1799.08 24.57 o 5 3 0 115.69 104.33 1.78 o 6 3 0 138.92 154.09 2.53 o 7 3 0 0.03 0.38 0.19 o 8 3 0 0.18 0.25 0.21 o 9 3 0 316.09 326.82 5.05 o 10 3 0 13.94 12.67 0.65 o 11 3 0 99.22 105.62 2.08 o -10 4 0 28.84 28.61 1.15 o -9 4 0 37.02 39.73 1.07 o -8 4 0 37.20 37.31 1.00 o -7 4 0 99.35 103.55 1.96 o -6 4 0 19.14 14.66 0.72 o -5 4 0 1.04 1.29 0.22 o -4 4 0 2242.51 2342.97 32.17 o -3 4 0 2935.57 2963.67 40.49 o -2 4 0 139.97 154.23 2.37 o -1 4 0 726.42 740.45 10.22 o 0 4 0 1847.83 1949.92 39.15 o 1 4 0 1397.14 1356.69 18.45 o 2 4 0 210.54 217.03 3.06 o 3 4 0 72.05 50.30 0.87 o 4 4 0 1490.07 1567.51 37.83 o 5 4 0 1756.58 1810.85 24.89 o 6 4 0 113.30 105.00 1.84 o 7 4 0 109.68 108.18 1.94 o 8 4 0 131.72 142.10 2.47 o 9 4 0 2.60 1.51 0.28 o 10 4 0 22.08 19.01 0.72 o 11 4 0 0.13 0.52 0.25 o -9 5 0 158.12 172.03 2.98 o -8 5 0 25.35 24.38 0.97 o -7 5 0 75.02 71.13 1.50 o -6 5 0 222.59 201.71 3.29 o -5 5 0 39.50 44.69 1.04 o -4 5 0 349.88 346.74 5.15 o -3 5 0 38.81 34.09 0.78 o -2 5 0 675.59 711.91 9.94 o -1 5 0 125.38 137.59 2.07 o 0 5 0 1531.05 1567.80 26.77 o 1 5 0 385.56 415.94 5.73 o 2 5 0 174.89 259.97 3.64 o 3 5 0 160.06 189.47 2.76 o 4 5 0 2373.52 2353.21 32.14 o 5 5 0 753.92 781.17 12.61 o 6 5 0 243.88 223.34 3.45 o 7 5 0 699.95 723.91 10.31 o 8 5 0 32.50 34.45 0.91 o 9 5 0 21.66 20.75 0.73 o 10 5 0 0.82 0.69 0.25 o 11 5 0 72.22 67.29 1.51 o -9 6 0 3.65 4.24 0.38 o -8 6 0 22.06 24.37 0.81 o -7 6 0 431.92 410.45 6.19 o -6 6 0 6.93 9.37 0.49 o -5 6 0 208.32 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-9 1 241.89 228.76 3.61 o 5 -9 1 184.88 172.33 2.89 o 6 -9 1 42.72 45.62 1.13 o 7 -9 1 0.12 0.30 0.22 o 8 -9 1 58.07 65.12 2.13 o -11 -8 1 2.57 3.42 0.35 o -10 -8 1 14.92 16.27 0.66 o -9 -8 1 53.74 55.26 1.28 o -8 -8 1 0.09 0.10 0.19 o -7 -8 1 504.64 535.38 7.75 o -6 -8 1 51.17 69.60 1.33 o -5 -8 1 30.44 35.56 0.79 o -4 -8 1 870.77 891.44 12.36 o -3 -8 1 236.16 218.33 3.18 o -2 -8 1 60.20 62.87 1.04 o -1 -8 1 717.38 744.98 10.29 o 0 -8 1 262.15 270.48 3.91 o 2 -8 1 113.15 114.75 1.91 o 3 -8 1 371.13 383.16 5.63 o 4 -8 1 145.90 156.90 2.61 o 5 -8 1 1038.46 898.48 12.75 o 6 -8 1 117.43 108.82 2.04 o 7 -8 1 123.39 116.51 2.18 o 8 -8 1 19.42 19.63 0.74 o 9 -8 1 0.37 0.51 0.23 o -11 -7 1 94.92 93.50 2.72 o -10 -7 1 12.11 11.33 0.56 o -9 -7 1 4.55 4.73 0.38 o -8 -7 1 4.23 5.30 0.38 o -7 -7 1 192.40 189.00 3.04 o -6 -7 1 193.47 200.44 3.14 o -5 -7 1 313.87 355.97 5.18 o -4 -7 1 88.96 92.32 1.53 o -3 -7 1 107.18 95.59 1.51 o -2 -7 1 466.60 461.59 6.43 o -1 -7 1 96.18 89.99 1.46 o 0 -7 1 43.82 57.21 1.06 o 1 -7 1 537.14 497.60 7.02 o 2 -7 1 111.14 102.82 1.72 o 3 -7 1 4.26 1.47 0.23 o 4 -7 1 194.16 186.07 3.00 o 6 -7 1 236.54 213.98 3.48 o 7 -7 1 1.61 1.42 0.26 o 8 -7 1 0.13 0.13 0.21 o 9 -7 1 0.02 0.02 0.21 o -11 -6 1 93.82 103.22 2.61 o -10 -6 1 1.07 0.79 0.24 o -9 -6 1 13.63 10.48 0.53 o -8 -6 1 13.29 13.23 0.57 o -7 -6 1 184.66 171.13 2.81 o -6 -6 1 498.96 523.47 7.53 o -5 -6 1 14.27 13.09 0.45 o -4 -6 1 39.23 45.18 0.87 o -3 -6 1 482.84 482.53 6.76 o -2 -6 1 380.79 343.29 4.81 o -1 -6 1 1257.45 1163.64 16.65 o 0 -6 1 1.08 2.48 0.16 o 1 -6 1 1977.45 1986.65 27.15 o 2 -6 1 4206.06 4392.50 79.52 o 3 -6 1 387.92 379.18 5.54 o 4 -6 1 2.78 4.53 0.42 o 5 -6 1 34.53 50.88 1.13 o 6 -6 1 0.22 0.95 0.23 o 7 -6 1 433.99 409.67 6.18 o 8 -6 1 183.86 168.86 2.93 o 9 -6 1 44.76 45.72 1.17 o -11 -5 1 1.47 1.06 0.34 o -10 -5 1 77.65 69.23 1.52 o -9 -5 1 11.98 11.80 0.55 o -8 -5 1 0.67 0.76 0.24 o -7 -5 1 321.81 317.31 6.72 o -6 -5 1 79.91 75.01 1.41 o -5 -5 1 91.88 118.68 1.97 o -4 -5 1 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