#------------------------------------------------------------------------------ #$Date: 2022-07-06 23:37:47 +0300 (Wed, 06 Jul 2022) $ #$Revision: 276691 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/1/56/72/1567246.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_1567246 _cell_angle_alpha 90.000 _cell_angle_beta 94.184 _cell_angle_gamma 90.000 _cell_length_a 7.4296 _cell_length_b 7.5187 _cell_length_c 14.3206 _exptl_crystal_F_000 400.00 _reflns_d_resolution_high 0.6985 _cod_data_source_file bx4003Isup2.hkl _cod_data_source_block I _shelx_title ' Bianca2016.res in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 141.88 _shelx_f_squared_multiplier 1.000 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -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 1 0 0 348.51 425.52 3.68 o 2 0 0 208.20 208.51 5.73 o 3 0 0 1425.30 1339.81 16.26 o 4 0 0 25.59 23.35 1.46 o 5 0 0 664.71 652.02 6.26 o 6 0 0 227.75 209.33 2.32 o 7 0 0 0.71 1.45 0.67 o 8 0 0 309.52 313.88 3.02 o 9 0 0 15.63 14.42 0.87 o 10 0 0 17.87 12.74 1.54 o 1 1 0 297.02 317.20 1.19 o 2 1 0 5834.62 6291.20 29.60 o 3 1 0 88.63 81.77 0.83 o 4 1 0 211.97 202.58 1.63 o 5 1 0 0.34 -0.35 0.35 o 6 1 0 1.86 2.33 0.42 o 7 1 0 214.94 220.29 1.70 o 8 1 0 2.11 2.43 0.52 o 9 1 0 52.85 50.75 1.48 o 10 1 0 79.59 83.61 1.64 o 0 2 0 373.67 435.09 2.50 o 1 2 0 39.54 34.91 0.33 o 2 2 0 35.42 32.55 0.40 o 3 2 0 17.82 15.98 0.46 o 4 2 0 255.05 277.60 1.93 o 5 2 0 49.03 55.95 1.45 o 6 2 0 0.34 0.92 0.70 o 7 2 0 2.28 2.78 0.52 o 8 2 0 10.95 14.46 0.98 o 9 2 0 21.66 20.88 1.16 o 10 2 0 0.53 -0.93 0.93 o 1 3 0 9.98 6.95 0.29 o 2 3 0 125.36 133.13 0.86 o 3 3 0 826.84 901.43 5.11 o 4 3 0 393.88 365.86 2.41 o 5 3 0 21.39 16.30 0.56 o 6 3 0 127.11 130.88 1.62 o 7 3 0 199.75 197.87 2.35 o 8 3 0 50.82 56.38 1.59 o 9 3 0 73.76 72.81 2.20 o 10 3 0 81.01 76.06 2.13 o 0 4 0 6120.67 6451.09 75.09 o 1 4 0 296.42 308.04 1.94 o 2 4 0 454.77 454.12 2.41 o 3 4 0 358.03 308.92 2.02 o 4 4 0 357.60 385.57 3.09 o 5 4 0 191.04 183.91 2.01 o 6 4 0 561.23 548.34 4.33 o 7 4 0 85.84 82.60 1.78 o 8 4 0 16.96 17.72 1.32 o 9 4 0 5.39 3.54 1.20 o 1 5 0 79.53 90.37 0.97 o 2 5 0 103.11 104.40 1.19 o 3 5 0 116.55 118.48 1.43 o 4 5 0 71.37 68.49 1.27 o 5 5 0 4.24 1.61 0.63 o 6 5 0 106.40 92.77 1.65 o 7 5 0 2.53 3.40 1.08 o 8 5 0 7.24 9.15 1.33 o 9 5 0 7.74 4.41 1.33 o 0 6 0 516.13 531.56 4.61 o 1 6 0 6.53 9.78 0.51 o 2 6 0 636.97 624.40 3.74 o 3 6 0 47.58 58.20 1.01 o 4 6 0 1.30 4.09 0.66 o 5 6 0 61.36 51.38 1.53 o 6 6 0 58.66 54.12 1.96 o 7 6 0 54.11 47.94 2.08 o 8 6 0 1.68 1.53 1.16 o 1 7 0 8.64 6.69 0.56 o 2 7 0 99.43 105.97 1.33 o 3 7 0 48.32 57.08 1.08 o 4 7 0 209.53 204.09 2.42 o 5 7 0 155.15 149.11 2.72 o 6 7 0 80.55 81.88 3.20 o 7 7 0 57.82 54.52 2.83 o 8 7 0 103.92 111.74 3.15 o 0 8 0 113.96 105.75 2.53 o 1 8 0 65.32 65.82 1.20 o 2 8 0 1.76 1.31 0.53 o 3 8 0 161.32 162.06 1.79 o 4 8 0 403.79 401.85 4.61 o 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1 1151.71 1160.07 6.85 o -4 2 1 3598.98 3845.64 22.63 o -3 2 1 86.57 67.37 0.71 o -2 2 1 196.39 143.65 0.81 o -1 2 1 62.72 88.16 0.49 o 0 2 1 3139.87 3207.11 13.15 o 1 2 1 27.21 26.48 0.34 o 2 2 1 622.04 719.80 4.54 o 3 2 1 759.65 798.38 4.07 o 4 2 1 169.60 177.77 1.45 o 5 2 1 263.69 268.45 2.03 o 6 2 1 34.37 30.15 0.87 o 7 2 1 187.70 185.36 1.90 o 8 2 1 191.19 189.74 2.39 o 9 2 1 56.85 61.23 1.58 o 10 2 1 3.38 0.21 1.16 o -10 3 1 7.42 8.97 1.36 o -9 3 1 67.79 71.68 2.32 o -8 3 1 46.87 51.71 1.54 o -7 3 1 1.79 2.94 0.69 o -6 3 1 69.10 67.39 1.29 o -5 3 1 117.37 106.94 1.27 o -4 3 1 15.01 9.46 0.44 o -3 3 1 302.51 322.19 3.25 o -2 3 1 1331.00 1433.52 6.11 o -1 3 1 91.17 90.81 0.63 o 0 3 1 187.57 174.72 1.31 o 1 3 1 223.83 273.67 1.62 o 2 3 1 583.61 614.60 5.65 o 3 3 1 993.89 1064.33 6.75 o 4 3 1 340.14 335.64 2.73 o 5 3 1 5.24 4.98 0.34 o 6 3 1 47.28 45.60 1.23 o 7 3 1 140.59 139.45 1.99 o 8 3 1 17.66 16.92 1.06 o 9 3 1 17.23 16.34 1.14 o 10 3 1 1.95 0.66 1.07 o -9 4 1 9.93 10.30 1.44 o 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o -7 6 1 9.63 11.05 1.24 o -6 6 1 142.31 146.80 2.98 o -5 6 1 37.79 41.07 1.21 o -4 6 1 96.51 91.47 1.52 o -3 6 1 527.47 502.49 3.18 o -2 6 1 35.79 30.75 0.80 o -1 6 1 408.33 376.40 2.53 o 0 6 1 1145.59 1149.09 6.14 o 1 6 1 19.47 20.23 0.72 o 2 6 1 136.76 129.61 1.63 o 3 6 1 50.63 38.91 0.87 o 4 6 1 3.97 0.37 0.63 o 5 6 1 12.83 12.04 0.96 o 6 6 1 0.61 0.43 0.71 o 7 6 1 0.74 -0.45 1.14 o 8 6 1 2.69 2.92 1.20 o -8 7 1 14.59 15.19 1.52 o -7 7 1 2.23 2.92 1.20 o -6 7 1 45.74 43.18 2.00 o -5 7 1 2.63 3.82 1.04 o -4 7 1 3.35 5.28 0.70 o -3 7 1 7.28 5.17 0.53 o -2 7 1 13.17 13.72 0.63 o -1 7 1 104.01 100.52 1.43 o 0 7 1 291.81 284.22 2.22 o 1 7 1 122.58 99.91 1.18 o 2 7 1 202.74 191.75 1.77 o 3 7 1 0.06 1.86 0.54 o 4 7 1 20.94 21.40 1.14 o 5 7 1 8.56 11.32 0.91 o 6 7 1 1.38 2.55 1.44 o 7 7 1 4.86 5.51 1.24 o 8 7 1 1.25 4.39 1.75 o -7 8 1 52.68 53.70 2.49 o -6 8 1 164.54 162.08 3.08 o -5 8 1 6.48 7.01 1.41 o -4 8 1 30.37 36.26 1.45 o -3 8 1 13.31 15.49 0.83 o -2 8 1 434.45 433.65 4.33 o -1 8 1 0.48 0.99 0.60 o 0 8 1 219.08 210.59 1.98 o 1 8 1 20.71 20.62 0.72 o 2 8 1 21.13 18.04 0.71 o 3 8 1 8.09 7.69 0.72 o 4 8 1 26.94 28.85 1.30 o 5 8 1 8.58 10.10 1.28 o 6 8 1 60.62 68.83 2.40 o 7 8 1 90.33 96.92 2.94 o -5 9 1 35.22 35.01 1.80 o -4 9 1 34.35 30.42 1.40 o -3 9 1 5.79 9.72 1.03 o -2 9 1 124.74 126.71 1.91 o -1 9 1 9.17 10.38 0.72 o 0 9 1 219.56 222.72 2.18 o 1 9 1 114.88 118.30 2.20 o 2 9 1 261.98 253.83 2.65 o 3 9 1 38.60 34.71 1.45 o 4 9 1 177.64 189.19 3.29 o 5 9 1 2.79 4.33 1.41 o -3 10 1 0.01 -0.75 1.23 o -2 10 1 46.78 45.88 1.74 o -1 10 1 53.93 59.15 1.54 o 0 10 1 96.30 105.29 1.86 o 1 10 1 2.96 5.00 0.95 o 2 10 1 0.52 1.27 0.90 o 3 10 1 23.60 25.34 1.41 o -10 0 2 75.69 76.82 2.97 o -9 0 2 265.51 264.49 3.40 o -8 0 2 62.87 65.59 1.28 o -7 0 2 67.37 63.93 1.41 o -6 0 2 9.40 5.68 1.25 o -5 0 2 343.03 344.66 3.90 o -4 0 2 0.11 -0.52 0.52 o -3 0 2 55.92 78.00 1.67 o -2 0 2 15226.39 15438.03 292.23 o -1 0 2 446.58 431.67 2.90 o 0 0 2 4450.22 4595.47 38.84 o 1 0 2 730.79 780.01 4.27 o 2 0 2 5181.14 5337.24 27.18 o 3 0 2 0.17 -0.03 0.30 o 4 0 2 1469.68 1417.81 9.99 o 5 0 2 367.48 385.67 3.37 o 6 0 2 0.83 -0.60 0.60 o 7 0 2 366.59 370.83 3.65 o 8 0 2 128.22 125.82 2.11 o 9 0 2 29.88 28.42 1.51 o 10 0 2 111.41 125.42 3.31 o -10 1 2 19.09 18.60 1.41 o -9 1 2 6.35 4.25 0.67 o -8 1 2 65.47 62.60 1.08 o -7 1 2 252.34 249.35 2.17 o -6 1 2 48.75 50.62 0.95 o -5 1 2 137.61 128.90 1.25 o -4 1 2 156.26 199.18 1.68 o -3 1 2 111.52 110.16 1.05 o -2 1 2 16573.82 16469.74 82.94 o -1 1 2 22.88 19.24 0.23 o 0 1 2 4640.89 4821.73 19.78 o 1 1 2 1854.24 1884.52 7.78 o 2 1 2 121.10 145.45 0.79 o 3 1 2 329.21 324.04 1.68 o 4 1 2 423.56 386.74 2.47 o 5 1 2 14.30 12.09 0.71 o 6 1 2 28.84 32.46 0.80 o 7 1 2 9.30 7.38 0.51 o 8 1 2 94.16 94.79 1.43 o 9 1 2 44.80 48.37 1.68 o 10 1 2 7.74 7.45 0.95 o -10 2 2 36.94 30.50 1.32 o -9 2 2 1.05 0.82 0.88 o -8 2 2 12.49 12.59 0.89 o -7 2 2 8.02 5.92 0.68 o -6 2 2 9.95 9.42 0.76 o -5 2 2 377.15 407.30 2.77 o -4 2 2 863.16 964.51 5.48 o -3 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7.80 0.71 o -5 4 2 507.96 497.30 3.28 o -4 4 2 41.45 48.37 0.98 o -3 4 2 109.57 107.16 0.92 o -2 4 2 281.11 322.26 1.84 o -1 4 2 36.50 39.73 0.53 o 0 4 2 48.09 57.76 0.80 o 1 4 2 664.28 762.06 4.02 o 2 4 2 644.48 621.05 3.84 o 3 4 2 66.83 78.98 1.26 o 4 4 2 172.38 170.17 1.90 o 5 4 2 764.68 761.59 6.08 o 6 4 2 112.55 110.86 1.78 o 7 4 2 97.34 98.00 1.86 o 8 4 2 127.63 134.49 3.22 o 9 4 2 1.13 0.00 1.16 o -9 5 2 10.98 10.98 1.40 o -8 5 2 0.16 0.71 1.12 o -7 5 2 4.29 3.96 1.08 o -6 5 2 64.95 68.86 1.92 o -5 5 2 7.68 5.90 0.80 o -4 5 2 8.06 8.89 0.85 o -3 5 2 1.98 0.85 0.30 o -2 5 2 713.17 711.24 3.98 o -1 5 2 306.12 343.16 2.27 o 0 5 2 126.03 126.34 1.17 o 1 5 2 147.14 139.46 1.31 o 2 5 2 29.48 23.55 0.45 o 3 5 2 89.89 78.54 1.00 o 4 5 2 180.94 159.65 2.14 o 5 5 2 15.82 17.80 1.00 o 6 5 2 78.65 83.46 1.67 o 7 5 2 19.61 19.20 1.08 o 8 5 2 11.63 13.16 1.36 o 9 5 2 34.64 35.01 1.88 o -8 6 2 22.66 22.56 1.60 o -7 6 2 102.35 95.78 2.40 o -6 6 2 24.29 28.82 1.58 o -5 6 2 92.83 98.14 2.08 o -4 6 2 1.33 0.82 0.56 o -3 6 2 0.80 1.55 0.56 o -2 6 2 5.76 8.77 0.53 o -1 6 2 34.77 41.57 0.98 o 0 6 2 373.12 382.09 2.55 o 1 6 2 1.16 1.81 0.37 o 2 6 2 771.20 717.71 4.20 o 3 6 2 0.08 0.37 0.40 o 4 6 2 39.11 49.96 1.33 o 5 6 2 133.38 123.15 1.90 o 6 6 2 80.22 72.95 1.74 o 7 6 2 39.47 37.46 1.90 o 8 6 2 6.83 6.13 1.28 o -8 7 2 38.39 32.49 2.16 o -7 7 2 1.09 -0.31 1.12 o -6 7 2 84.35 89.51 2.36 o -5 7 2 123.94 125.96 2.98 o -4 7 2 344.82 339.58 3.13 o -3 7 2 128.63 131.66 1.46 o -2 7 2 789.27 758.65 5.02 o -1 7 2 44.44 42.82 1.07 o 0 7 2 191.88 185.42 1.72 o 1 7 2 60.18 64.50 0.99 o 2 7 2 490.63 517.31 3.08 o 3 7 2 443.95 431.59 3.03 o 4 7 2 235.51 219.44 2.58 o 5 7 2 2.34 2.41 0.85 o 6 7 2 129.05 133.65 2.76 o 7 7 2 7.08 6.56 1.32 o -7 8 2 0.74 1.16 1.27 o -6 8 2 88.58 86.95 2.55 o -5 8 2 137.93 151.97 3.84 o -4 8 2 60.63 65.59 1.48 o -3 8 2 0.42 0.49 0.62 o -2 8 2 0.01 0.75 0.68 o -1 8 2 30.82 29.97 1.05 o 0 8 2 11.30 7.12 0.61 o 1 8 2 1.14 2.23 0.48 o 2 8 2 12.73 12.02 0.69 o 3 8 2 9.24 10.46 0.78 o 4 8 2 36.92 37.00 1.43 o 5 8 2 182.93 187.38 3.20 o 6 8 2 12.99 14.44 1.40 o -5 9 2 0.99 1.22 1.10 o -4 9 2 11.45 12.22 1.08 o -3 9 2 52.01 54.75 1.47 o -2 9 2 21.22 19.39 0.98 o -1 9 2 1.28 1.99 0.60 o 0 9 2 88.31 101.00 1.53 o 1 9 2 4.69 5.52 0.75 o 2 9 2 2.74 2.22 0.72 o 3 9 2 1.84 1.84 1.20 o 4 9 2 34.00 39.87 1.96 o 5 9 2 93.95 89.21 3.63 o -3 10 2 0.16 -0.25 0.85 o -2 10 2 0.46 1.19 0.70 o -1 10 2 5.05 5.95 0.85 o 0 10 2 11.67 12.48 0.93 o 1 10 2 9.04 10.61 1.32 o 2 10 2 149.94 158.94 4.81 o 3 10 2 39.81 42.18 1.75 o -10 1 3 3.71 6.20 1.61 o -9 1 3 5.45 5.73 0.68 o -8 1 3 7.33 5.76 0.62 o -7 1 3 300.75 304.52 3.29 o -6 1 3 362.76 358.34 2.58 o -5 1 3 0.87 0.10 0.48 o -4 1 3 4652.87 4771.33 41.73 o -3 1 3 58.83 59.37 0.95 o -2 1 3 482.56 428.61 2.64 o -1 1 3 208.96 185.17 0.87 o 0 1 3 145.06 132.84 0.56 o 1 1 3 1242.68 1268.80 6.05 o 2 1 3 12.07 16.75 0.53 o 3 1 3 62.39 63.18 0.66 o 4 1 3 1096.20 1140.16 6.30 o 5 1 3 425.99 427.90 2.79 o 6 1 3 114.47 120.19 1.15 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