#------------------------------------------------------------------------------ #$Date: 2023-06-29 18:24:05 +0300 (Thu, 29 Jun 2023) $ #$Revision: 284682 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/31/21/2312133.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_2312133 _cell_angle_alpha 90.000 _cell_angle_beta 99.399 _cell_angle_gamma 90.000 _cell_length_a 7.7694 _cell_length_b 22.1494 _cell_length_c 13.6564 _exptl_crystal_F_000 1176.00 _reflns_d_resolution_high 0.7696 _cod_data_source_file lf3130Isup2.hkl _cod_data_source_block I _shelx_title ' 170312A in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 348.23 _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 121261.85 114847.87 2715.49 o 4 0 0 43596.60 42387.80 892.41 o 6 0 0 8171.26 7764.92 285.24 o 8 0 0 2322.70 2117.21 309.19 o 1 1 0 109557.82 105677.42 1758.44 o 2 1 0 51.74 65.85 21.07 o 3 1 0 47249.26 46214.93 797.06 o 4 1 0 213.69 246.60 29.78 o 5 1 0 24437.74 22810.71 435.80 o 6 1 0 238.74 235.39 59.94 o 7 1 0 3900.59 4465.04 160.90 o 8 1 0 37.21 -4.31 89.10 o 9 1 0 765.13 879.71 302.87 o 2 2 0 6354.33 4741.96 101.84 o 3 2 0 540.00 603.02 52.92 o 4 2 0 30403.53 30035.95 494.01 o 5 2 0 804.22 827.28 64.74 o 6 2 0 6460.62 6612.62 320.03 o 7 2 0 341.83 257.57 70.62 o 8 2 0 1300.04 1299.14 184.69 o 9 2 0 1.24 62.98 140.16 o 1 3 0 34898.69 32227.22 564.57 o 2 3 0 345.15 396.95 56.62 o 3 3 0 7570.39 6855.35 147.12 o 4 3 0 157.72 146.15 29.31 o 5 3 0 6619.72 6034.73 140.63 o 6 3 0 92.68 115.24 56.26 o 7 3 0 1785.87 1955.89 147.73 o 8 3 0 7.34 -85.16 110.56 o 9 3 0 608.55 619.48 130.18 o 2 4 0 16658.46 15835.27 260.47 o 3 4 0 1597.88 1581.62 153.13 o 4 4 0 8139.42 7925.58 176.07 o 5 4 0 339.59 268.51 55.45 o 6 4 0 2880.33 2927.73 154.10 o 7 4 0 588.64 730.00 108.11 o 8 4 0 580.02 602.02 116.61 o 9 4 0 76.69 191.35 116.68 o 1 5 0 4919.55 4645.41 101.21 o 2 5 0 489.27 485.85 32.61 o 3 5 0 6578.35 6198.41 133.37 o 4 5 0 2039.06 1800.30 142.25 o 5 5 0 5767.64 5875.84 140.02 o 6 5 0 189.35 215.51 102.54 o 7 5 0 764.63 739.85 108.47 o 8 5 0 257.68 0.62 98.85 o 9 5 0 126.37 -144.80 101.51 o 0 6 0 4179.59 5252.18 151.54 o 1 6 0 1215.79 560.19 79.80 o 2 6 0 107.42 260.92 30.69 o 3 6 0 3866.68 4465.84 113.24 o 4 6 0 87.06 78.02 32.35 o 5 6 0 16.96 91.01 47.46 o 6 6 0 297.87 213.91 82.25 o 7 6 0 498.90 485.00 106.20 o 8 6 0 5.59 78.51 102.56 o 9 6 0 55.21 224.61 123.36 o 1 7 0 1099.20 1120.58 106.51 o 2 7 0 1161.03 1224.50 51.34 o 3 7 0 2117.36 2351.46 117.13 o 4 7 0 1035.68 1033.88 85.34 o 5 7 0 1786.84 2052.48 106.71 o 6 7 0 456.06 578.45 96.91 o 7 7 0 1050.50 1066.76 125.77 o 8 7 0 163.06 33.31 100.38 o 9 7 0 102.93 -77.18 111.12 o 0 8 0 4652.41 4264.84 136.12 o 1 8 0 2053.49 1675.00 57.53 o 2 8 0 10231.59 10104.96 206.48 o 3 8 0 644.94 825.70 41.86 o 4 8 0 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238.56 137.75 o 7 19 0 1.68 150.98 152.17 o 0 20 0 4145.52 3679.26 319.54 o 1 20 0 54.53 140.00 66.58 o 2 20 0 3245.27 3139.04 167.35 o 3 20 0 35.47 59.87 87.03 o 4 20 0 1295.75 1369.12 141.43 o 5 20 0 442.94 443.15 112.50 o 6 20 0 102.03 218.75 113.20 o 7 20 0 79.62 -211.58 141.05 o 1 21 0 5190.86 4864.06 271.60 o 2 21 0 560.11 586.80 93.53 o 3 21 0 1769.90 1999.76 399.99 o 4 21 0 486.46 473.93 126.01 o 5 21 0 1112.52 1027.13 247.12 o 6 21 0 139.75 169.60 131.55 o 0 22 0 5095.73 4581.55 377.01 o 1 22 0 6.07 120.55 98.30 o 2 22 0 3851.85 3651.27 187.14 o 3 22 0 358.13 384.02 115.27 o 4 22 0 2802.07 3187.24 249.42 o 5 22 0 318.63 443.45 187.35 o 6 22 0 871.93 1163.21 201.44 o 1 23 0 3694.43 3751.48 256.82 o 2 23 0 35.17 9.84 74.70 o 3 23 0 4059.06 4054.21 391.37 o 4 23 0 11.94 36.51 116.09 o 5 23 0 2075.34 2266.76 237.44 o 0 24 0 5235.75 4343.62 404.59 o 1 24 0 8.45 65.53 106.76 o 2 24 0 5084.75 5048.24 305.13 o 3 24 0 138.51 22.66 112.12 o 4 24 0 1959.92 2182.06 225.99 o 5 24 0 8.53 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