#------------------------------------------------------------------------------ #$Date: 2021-10-14 05:45:59 +0300 (Thu, 14 Oct 2021) $ #$Revision: 269944 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/1/56/49/1564916.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_1564916 _cell_angle_alpha 97.733 _cell_angle_beta 109.293 _cell_angle_gamma 90.217 _cell_length_a 7.0204 _cell_length_b 7.7661 _cell_length_c 10.5392 _exptl_crystal_F_000 268.00 _reflns_d_resolution_high 0.7488 _cod_data_source_file bv4041Isup2.hkl _cod_data_source_block I _shelx_title ' p1bar_a.res in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 129.09 _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 40.15 56.00 0.86 o 2 0 0 16664.16 16120.38 177.51 o 3 0 0 320.14 342.35 3.61 o 4 0 0 1730.15 1890.57 30.08 o 5 0 0 31.94 33.36 0.86 o 6 0 0 0.52 1.03 0.39 o 7 0 0 25.16 24.91 1.26 o 8 0 0 3.97 1.50 0.72 o -7 1 0 3.22 4.36 0.61 o -6 1 0 0.74 0.85 0.29 o -5 1 0 124.36 125.46 1.07 o -4 1 0 28.53 20.05 0.37 o -3 1 0 254.19 259.30 3.12 o -2 1 0 385.74 431.44 1.49 o -1 1 0 2854.60 2917.57 83.21 o 0 1 0 1214.19 1187.93 6.69 o 1 1 0 1047.53 1077.67 24.87 o 2 1 0 1502.79 1624.45 17.59 o 3 1 0 16.58 23.81 0.68 o 4 1 0 6.52 4.13 0.27 o 5 1 0 79.31 77.05 2.07 o 6 1 0 213.95 219.28 6.29 o 7 1 0 5.56 5.27 0.78 o 8 1 0 160.30 167.76 3.51 o -8 2 0 25.44 25.97 1.60 o -7 2 0 0.99 0.76 0.39 o -6 2 0 28.12 28.10 0.72 o -5 2 0 59.51 59.61 1.35 o -4 2 0 16.04 16.44 0.50 o -3 2 0 77.90 74.78 2.61 o -2 2 0 85.58 81.75 1.48 o -1 2 0 1341.46 1310.41 22.71 o 0 2 0 0.20 1.45 0.35 o 1 2 0 4450.38 4357.48 80.54 o 2 2 0 737.62 753.23 28.28 o 3 2 0 726.86 742.80 12.72 o 4 2 0 237.13 244.57 7.43 o 5 2 0 424.41 456.29 24.30 o 6 2 0 170.55 180.18 3.16 o 7 2 0 28.99 29.37 1.46 o 8 2 0 5.43 6.70 0.98 o -8 3 0 19.86 20.35 1.60 o -7 3 0 42.84 44.43 1.27 o 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105.06 2.79 o 4 -8 1 3.30 3.13 0.95 o 5 -8 1 56.15 65.03 2.59 o -6 -7 1 33.64 33.36 1.76 o -5 -7 1 108.08 105.31 2.83 o -4 -7 1 82.85 84.44 2.34 o -3 -7 1 163.06 162.82 8.29 o -2 -7 1 4.42 3.59 0.35 o -1 -7 1 402.17 386.39 10.30 o 0 -7 1 137.33 135.85 3.23 o 1 -7 1 148.26 137.68 4.31 o 2 -7 1 194.51 188.80 2.26 o 3 -7 1 178.78 178.67 7.98 o 4 -7 1 578.05 585.25 6.34 o 5 -7 1 11.78 14.20 1.40 o 6 -7 1 362.24 343.99 5.52 o -6 -6 1 165.24 159.96 3.54 o -5 -6 1 50.15 51.02 1.91 o -4 -6 1 23.05 20.29 1.16 o -3 -6 1 25.10 27.93 0.85 o -2 -6 1 23.96 27.51 1.25 o -1 -6 1 1.78 1.72 0.22 o 0 -6 1 458.80 469.95 10.94 o 1 -6 1 25.56 24.50 0.96 o 2 -6 1 16.69 15.69 0.88 o 3 -6 1 315.31 307.22 7.44 o 4 -6 1 87.68 89.71 2.44 o 5 -6 1 177.09 181.71 3.61 o 6 -6 1 244.24 242.49 4.42 o 7 -6 1 83.70 82.57 3.27 o -7 -5 1 2.02 2.15 0.75 o -6 -5 1 0.16 -0.20 0.45 o -5 -5 1 51.35 57.97 1.91 o -4 -5 1 3.40 4.62 0.85 o -3 -5 1 362.44 373.83 28.99 o -2 -5 1 127.89 129.03 4.35 o -1 -5 1 828.55 840.38 15.64 o 0 -5 1 947.60 921.10 18.51 o 1 -5 1 496.63 509.58 9.61 o 2 -5 1 780.03 768.84 4.32 o 3 -5 1 0.09 0.50 0.26 o 4 -5 1 201.86 202.41 2.09 o 5 -5 1 10.56 11.37 1.13 o 6 -5 1 24.07 22.23 1.46 o 7 -5 1 0.01 -0.48 0.48 o -8 -4 1 59.30 57.90 2.31 o -7 -4 1 8.54 8.13 0.91 o -6 -4 1 95.84 85.93 2.38 o -5 -4 1 24.08 23.01 1.16 o -4 -4 1 382.79 382.19 25.19 o -3 -4 1 61.12 65.41 1.10 o -2 -4 1 80.60 96.63 9.61 o -1 -4 1 45.17 48.10 0.74 o 0 -4 1 456.92 486.52 6.10 o 1 -4 1 447.69 470.54 3.08 o 2 -4 1 6.57 4.97 0.22 o 3 -4 1 13.77 14.71 0.55 o 4 -4 1 33.04 35.29 2.33 o 5 -4 1 81.22 85.45 1.43 o 6 -4 1 17.01 16.88 1.30 o 7 -4 1 1.67 2.89 0.54 o 8 -4 1 135.26 129.31 2.37 o -8 -3 1 11.95 9.76 1.08 o -7 -3 1 14.93 18.99 1.26 o -6 -3 1 260.47 253.60 3.84 o -5 -3 1 0.44 0.91 0.42 o -4 -3 1 18.65 22.87 1.07 o -3 -3 1 539.59 516.58 8.26 o -2 -3 1 191.97 176.09 2.05 o -1 -3 1 90.70 86.55 2.03 o 0 -3 1 2848.97 2780.70 49.52 o 1 -3 1 17.25 18.01 0.54 o 2 -3 1 688.47 671.72 3.98 o 3 -3 1 35.18 32.30 1.16 o 4 -3 1 107.17 104.30 2.07 o 5 -3 1 3.70 4.38 0.44 o 6 -3 1 4.24 5.20 0.65 o 7 -3 1 5.16 6.01 0.62 o 8 -3 1 2.14 1.93 0.73 o -8 -2 1 112.63 122.18 3.03 o -7 -2 1 133.77 134.31 2.93 o -6 -2 1 488.72 489.45 5.07 o -5 -2 1 89.44 100.82 4.22 o -4 -2 1 871.94 909.28 18.99 o -3 -2 1 295.85 285.68 10.38 o -2 -2 1 377.93 387.49 16.35 o -1 -2 1 3595.66 3547.17 39.47 o 0 -2 1 948.07 970.20 19.79 o 1 -2 1 3071.38 3123.84 61.15 o 2 -2 1 738.98 746.51 25.25 o 3 -2 1 4.22 2.61 0.19 o 4 -2 1 87.70 89.85 3.57 o 5 -2 1 93.30 95.40 3.09 o 6 -2 1 145.87 149.84 4.26 o 7 -2 1 76.74 87.23 1.67 o -8 -1 1 11.24 13.34 1.13 o -7 -1 1 136.31 137.40 2.83 o -6 -1 1 1.70 1.83 0.39 o -5 -1 1 49.02 44.88 0.81 o -4 -1 1 66.63 67.91 1.60 o -3 -1 1 627.85 648.27 26.81 o -2 -1 1 264.19 280.12 2.57 o -1 -1 1 39.44 47.88 1.94 o 0 -1 1 1.29 1.88 0.10 o 1 -1 1 12.38 16.11 1.03 o 2 -1 1 1653.19 1696.31 30.39 o 3 -1 1 9.29 15.83 0.54 o 4 -1 1 347.04 352.32 5.85 o 5 -1 1 337.19 340.31 1.93 o 6 -1 1 153.12 154.97 1.35 o 7 -1 1 83.91 80.35 2.11 o -7 0 1 127.50 129.93 1.54 o -6 0 1 1450.29 1455.33 5.67 o -5 0 1 401.28 419.88 12.54 o -4 0 1 2789.05 2974.31 56.17 o -3 0 1 1545.11 1627.17 26.40 o -2 0 1 5896.23 6314.46 132.97 o -1 0 1 1.20 1.88 0.14 o 0 0 1 725.58 783.96 23.51 o 1 0 1 42.71 39.60 1.28 o 2 0 1 241.03 316.47 5.14 o 3 0 1 2.26 5.86 0.38 o 4 0 1 7.24 11.14 0.39 o 5 0 1 51.69 50.83 0.90 o 6 0 1 44.01 47.55 4.13 o 7 0 1 22.46 23.80 1.30 o 8 0 1 36.19 40.27 4.12 o -8 1 1 212.43 199.83 2.59 o -7 1 1 276.46 275.30 5.96 o -6 1 1 1650.74 1639.20 34.23 o -5 1 1 538.34 565.87 6.43 o -4 1 1 5148.81 5322.81 47.85 o -3 1 1 174.32 194.71 3.22 o -2 1 1 8408.50 8726.56 88.89 o -1 1 1 301.50 312.65 5.65 o 0 1 1 289.10 287.61 1.97 o 1 1 1 164.08 169.33 1.08 o 2 1 1 402.05 410.06 6.47 o 3 1 1 967.98 1017.72 22.44 o 4 1 1 313.66 334.21 10.11 o 5 1 1 232.49 244.01 11.34 o 6 1 1 8.79 7.19 0.56 o 7 1 1 108.57 114.05 2.76 o 8 1 1 8.50 8.65 1.05 o -8 2 1 5.53 6.46 1.87 o -7 2 1 51.00 48.98 1.26 o -6 2 1 64.46 62.65 1.43 o -5 2 1 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20.92 0.67 o 0 4 1 88.24 61.54 1.15 o 1 4 1 83.38 69.21 1.91 o 2 4 1 137.34 110.94 3.18 o 3 4 1 59.78 68.83 2.74 o 4 4 1 231.24 226.05 15.33 o 5 4 1 10.52 11.11 1.41 o 6 4 1 5.94 7.05 0.88 o 7 4 1 44.20 40.09 1.88 o -7 5 1 14.41 14.67 0.89 o -6 5 1 38.67 37.92 1.86 o -5 5 1 0.04 0.70 0.27 o -4 5 1 511.39 493.17 7.30 o -3 5 1 23.10 21.17 1.46 o -2 5 1 328.00 308.09 7.84 o -1 5 1 1060.34 1050.93 15.61 o 0 5 1 329.51 339.36 9.23 o 1 5 1 439.33 439.16 9.70 o 2 5 1 32.54 31.98 0.82 o 3 5 1 187.39 201.81 18.58 o 4 5 1 0.21 0.72 0.32 o 5 5 1 34.04 31.76 1.53 o 6 5 1 0.32 0.98 0.62 o -7 6 1 50.99 49.16 1.77 o -6 6 1 3.85 4.49 0.62 o -5 6 1 90.19 89.01 4.08 o -4 6 1 0.46 0.93 0.36 o -3 6 1 22.68 21.02 0.77 o -2 6 1 21.22 18.71 0.63 o -1 6 1 22.24 17.07 0.54 o 0 6 1 24.87 19.85 1.35 o 1 6 1 37.09 29.23 2.22 o 2 6 1 259.60 226.93 11.80 o 3 6 1 243.99 236.28 13.17 o 4 6 1 504.03 502.42 16.81 o 5 6 1 317.60 317.88 4.81 o 6 6 1 257.78 244.14 4.49 o -6 7 1 1.23 2.16 0.56 o -5 7 1 3.67 3.38 0.44 o -4 7 1 4.09 4.34 0.56 o -3 7 1 105.07 100.34 2.13 o -2 7 1 39.71 43.92 0.91 o -1 7 1 82.82 85.01 3.23 o 0 7 1 10.80 6.48 0.53 o 1 7 1 163.28 158.79 12.22 o 2 7 1 52.77 45.74 1.55 o 3 7 1 18.62 17.77 1.28 o 4 7 1 244.78 259.96 12.39 o 5 7 1 20.55 21.33 1.43 o -5 8 1 59.86 61.32 1.64 o -4 8 1 125.68 127.06 1.79 o -3 8 1 17.29 17.77 0.73 o -2 8 1 68.45 71.18 4.25 o -1 8 1 68.31 60.87 1.66 o 0 8 1 76.64 76.70 1.89 o 1 8 1 14.55 12.96 0.75 o 2 8 1 1.25 1.32 0.43 o 3 8 1 1.65 1.15 0.65 o 4 8 1 19.43 19.70 1.84 o -4 9 1 8.15 6.70 0.80 o -3 9 1 39.25 38.55 1.45 o -2 9 1 0.10 0.29 0.42 o -1 9 1 254.05 240.68 14.18 o 0 9 1 8.15 10.62 0.89 o 1 9 1 281.73 274.37 18.99 o 2 9 1 45.98 49.68 4.36 o 3 9 1 26.49 23.17 1.35 o -2 10 1 85.00 82.56 2.59 o -1 10 1 0.56 1.11 0.55 o 0 10 1 36.79 34.84 2.06 o -2 -10 2 0.45 0.33 0.62 o -1 -10 2 59.80 63.49 2.84 o 0 -10 2 0.31 0.78 0.88 o 1 -10 2 15.56 18.11 1.46 o -4 -9 2 0.27 0.87 0.46 o -3 -9 2 0.94 -0.03 0.55 o -2 -9 2 27.76 31.08 1.53 o -1 -9 2 2.52 3.34 0.88 o 0 -9 2 67.50 70.56 1.56 o 1 -9 2 0.08 0.35 0.50 o 2 -9 2 25.43 24.70 1.11 o 3 -9 2 6.26 8.06 1.30 o 4 -9 2 1.21 0.58 1.05 o -5 -8 2 7.97 10.21 1.13 o -4 -8 2 0.33 0.38 0.55 o -3 -8 2 337.50 328.90 8.13 o -2 -8 2 0.73 0.89 0.29 o -1 -8 2 596.42 600.30 30.77 o 0 -8 2 124.67 122.03 2.57 o 1 -8 2 568.69 564.75 7.13 o 2 -8 2 76.36 79.00 2.38 o 3 -8 2 15.49 15.76 1.36 o 4 -8 2 52.53 51.90 2.24 o 5 -8 2 11.89 11.77 1.43 o -6 -7 2 8.65 8.91 1.08 o -5 -7 2 55.68 55.69 2.05 o -4 -7 2 76.10 73.55 2.18 o -3 -7 2 164.33 154.14 2.89 o -2 -7 2 0.21 0.46 0.22 o -1 -7 2 5.86 5.82 0.55 o 0 -7 2 55.45 49.35 0.90 o 1 -7 2 6.89 5.64 0.49 o 2 -7 2 607.40 588.14 5.72 o 3 -7 2 0.68 11.67 1.16 o 4 -7 2 454.25 454.87 5.69 o 5 -7 2 64.76 62.46 2.41 o 6 -7 2 169.98 170.76 4.06 o -7 -6 2 6.45 4.49 0.85 o -6 -6 2 20.47 20.77 1.36 o -5 -6 2 6.29 6.80 0.85 o -4 -6 2 124.02 117.79 2.59 o -3 -6 2 0.52 0.50 0.27 o -2 -6 2 842.93 832.94 17.10 o -1 -6 2 1.08 1.18 0.19 o 0 -6 2 1791.14 1774.30 48.14 o 1 -6 2 31.43 30.67 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