#------------------------------------------------------------------------------ #$Date: 2020-07-22 08:19:20 +0300 (Wed, 22 Jul 2020) $ #$Revision: 254475 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/35/2243502.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_2243502 _cell_angle_alpha 68.918 _cell_angle_beta 80.523 _cell_angle_gamma 71.270 _cell_length_a 8.1211 _cell_length_b 8.4334 _cell_length_c 9.1542 _exptl_crystal_F_000 344.00 _reflns_d_resolution_high 0.6417 _cod_data_source_file zl2791Isup7.hkl _cod_data_source_block I _shelx_title ' Berry840_a.res in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 169.55 _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 6843.55 6905.16 84.10 o 2 0 0 1285.59 1362.08 13.71 o 3 0 0 57.01 64.20 1.89 o 4 0 0 4522.17 4622.59 66.31 o 5 0 0 1980.16 1986.42 20.57 o 6 0 0 1369.88 1362.35 16.40 o 7 0 0 5451.80 5363.00 59.31 o 8 0 0 1319.97 1297.18 16.18 o 9 0 0 289.64 282.07 5.23 o 10 0 0 69.43 69.20 2.97 o 11 0 0 539.96 549.56 10.14 o -11 1 0 405.35 400.16 8.09 o -10 1 0 259.82 253.90 5.87 o -9 1 0 205.90 211.88 4.43 o -8 1 0 533.57 528.20 7.91 o -7 1 0 168.15 172.43 4.36 o -6 1 0 1157.34 1124.93 13.94 o -5 1 0 1.58 6.41 1.01 o -4 1 0 7163.08 7144.05 61.60 o -3 1 0 4179.70 4078.70 35.28 o -2 1 0 612.54 635.65 13.42 o -1 1 0 103.19 123.88 1.88 o 0 1 0 6154.83 6238.34 74.43 o 1 1 0 7519.26 7651.09 82.75 o 2 1 0 326.57 348.75 3.54 o 3 1 0 1703.68 1686.35 17.12 o 4 1 0 3526.85 3630.73 48.26 o 5 1 0 655.59 648.13 11.48 o 6 1 0 767.71 786.53 9.99 o 7 1 0 906.80 917.34 13.31 o 8 1 0 2404.39 2376.58 27.67 o 9 1 0 305.07 299.75 5.35 o 10 1 0 43.80 48.95 4.28 o 11 1 0 11.51 11.87 1.66 o -11 2 0 51.50 51.25 5.66 o -10 2 0 157.12 147.20 6.53 o -9 2 0 70.22 67.82 2.51 o -8 2 0 945.68 953.80 18.68 o -7 2 0 3182.25 3160.60 36.17 o -6 2 0 1793.18 1728.96 21.95 o -5 2 0 335.17 330.17 4.54 o -4 2 0 120.71 114.71 1.95 o -3 2 0 5982.77 5954.39 66.62 o -2 2 0 6456.01 6559.07 57.24 o -1 2 0 4765.17 4897.70 77.08 o 0 2 0 13990.75 14013.02 175.43 o 1 2 0 1456.04 1535.92 13.25 o 2 2 0 799.02 828.42 7.37 o 3 2 0 67.65 65.67 1.15 o 4 2 0 12082.88 12232.45 113.22 o 5 2 0 3146.65 3119.92 31.54 o 6 2 0 260.11 274.97 7.64 o 7 2 0 1237.90 1208.91 14.72 o 8 2 0 157.62 163.83 3.38 o 9 2 0 605.71 601.69 8.70 o 10 2 0 0.42 1.88 0.95 o 11 2 0 353.93 365.69 7.34 o 12 2 0 135.49 141.16 6.32 o -10 3 0 102.83 109.30 7.36 o -9 3 0 177.69 171.79 6.01 o -8 3 0 102.02 97.99 2.97 o -7 3 0 1002.26 986.84 13.22 o -6 3 0 4185.93 4177.70 55.00 o -5 3 0 446.32 416.94 5.11 o -4 3 0 966.24 981.89 9.66 o -3 3 0 213.39 203.83 2.69 o -2 3 0 1831.16 1695.49 15.30 o -1 3 0 2700.37 2672.89 23.30 o 0 3 0 2785.55 2784.11 27.75 o 1 3 0 11071.46 10905.46 136.94 o 2 3 0 3933.02 3931.11 36.15 o 3 3 0 571.59 611.27 5.74 o 4 3 0 564.22 539.98 5.66 o 5 3 0 7339.47 7285.69 67.06 o 6 3 0 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1574.17 27.66 o -2 5 0 7047.22 6860.63 106.12 o -1 5 0 3051.38 3063.63 31.17 o 0 5 0 252.33 281.79 5.27 o 1 5 0 185.98 176.59 2.41 o 2 5 0 659.93 634.64 7.19 o 3 5 0 2639.73 2591.93 24.20 o 4 5 0 1435.48 1450.63 13.15 o 5 5 0 3729.29 3688.85 32.06 o 6 5 0 1900.04 1874.57 18.13 o 7 5 0 16.02 20.13 1.87 o 8 5 0 2.09 3.64 1.21 o 9 5 0 747.71 765.81 10.50 o 10 5 0 721.99 723.36 9.10 o 11 5 0 15.90 16.08 1.41 o 12 5 0 280.09 282.32 7.89 o -8 6 0 233.27 228.76 10.19 o -7 6 0 105.35 101.08 4.50 o -6 6 0 364.21 361.45 9.21 o -5 6 0 1321.02 1314.69 26.46 o -4 6 0 45.85 42.35 2.37 o -3 6 0 511.43 498.46 8.21 o -2 6 0 42.12 58.46 2.34 o -1 6 0 4809.22 4813.35 48.39 o 0 6 0 1633.50 1635.84 17.32 o 1 6 0 772.90 755.79 9.40 o 2 6 0 1791.87 1821.04 24.26 o 3 6 0 38.82 42.02 1.57 o 4 6 0 966.13 964.38 10.57 o 5 6 0 343.31 338.12 3.92 o 6 6 0 4085.46 4060.51 37.87 o 7 6 0 1793.70 1810.93 19.30 o 8 6 0 42.26 43.71 1.96 o 9 6 0 3.99 6.24 1.04 o 10 6 0 375.87 383.77 7.33 o 11 6 0 335.01 330.59 6.90 o 12 6 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632.44 10.37 o 11 8 0 821.88 807.76 25.77 o -5 9 0 292.36 287.66 11.89 o -4 9 0 55.54 51.29 3.08 o -3 9 0 210.03 208.50 5.42 o -2 9 0 248.72 248.42 5.79 o -1 9 0 121.49 125.93 3.86 o 0 9 0 1402.83 1412.48 20.02 o 1 9 0 349.63 361.01 6.94 o 2 9 0 451.56 444.28 7.74 o 3 9 0 0.92 6.61 1.38 o 4 9 0 858.83 839.67 27.41 o 5 9 0 428.45 418.06 6.54 o 6 9 0 106.64 105.80 2.85 o 7 9 0 693.11 681.33 10.65 o 8 9 0 278.67 270.74 5.62 o 9 9 0 33.26 36.82 2.21 o 10 9 0 7.13 10.63 1.70 o -3 10 0 687.22 694.51 13.22 o -2 10 0 16.81 14.70 1.78 o -1 10 0 212.50 216.64 5.46 o 0 10 0 12.67 15.74 1.74 o 1 10 0 675.27 667.59 11.11 o 2 10 0 0.07 1.11 0.98 o 3 10 0 1143.42 1154.92 16.64 o 4 10 0 752.75 746.78 11.46 o 5 10 0 29.46 31.06 2.15 o 6 10 0 129.01 132.77 3.81 o 7 10 0 295.62 306.25 6.56 o 8 10 0 602.97 592.71 9.76 o 9 10 0 60.31 58.40 2.74 o -2 11 0 498.01 495.47 32.85 o -1 11 0 116.13 115.64 4.95 o 0 11 0 391.24 397.04 8.13 o 1 11 0 0.14 0.83 1.19 o 2 11 0 115.86 118.72 3.94 o 3 11 0 80.87 79.09 3.22 o 4 11 0 1053.18 1064.30 15.76 o 5 11 0 999.82 999.21 15.15 o 6 11 0 0.55 1.34 1.13 o 7 11 0 142.80 142.65 4.90 o 4 12 0 11.91 11.04 3.11 o 5 12 0 470.09 473.66 15.86 o -6 -11 1 168.27 177.95 4.71 o -5 -11 1 5.72 5.20 1.89 o -4 -11 1 368.01 376.52 7.26 o -3 -11 1 77.22 82.27 3.26 o -2 -11 1 162.85 167.66 4.72 o -1 -11 1 60.59 56.30 3.09 o 0 -11 1 358.20 345.99 18.41 o -8 -10 1 543.19 543.50 10.14 o -7 -10 1 335.62 323.78 7.27 o -6 -10 1 5.30 3.40 1.13 o -5 -10 1 260.62 256.44 7.71 o -4 -10 1 506.06 508.57 10.28 o -3 -10 1 1410.30 1445.49 20.19 o -2 -10 1 32.75 35.16 2.27 o -1 -10 1 499.46 531.42 9.43 o 0 -10 1 47.02 45.03 2.69 o 1 -10 1 209.71 219.76 6.38 o 2 -10 1 119.82 125.37 5.02 o 3 -10 1 55.81 47.88 4.42 o -10 -9 1 10.60 7.22 2.20 o -9 -9 1 217.62 213.74 9.74 o -8 -9 1 1.18 1.30 0.91 o -7 -9 1 913.96 910.82 13.23 o -6 -9 1 897.40 898.29 13.20 o -5 -9 1 0.34 0.99 1.20 o -4 -9 1 46.87 46.54 2.72 o -3 -9 1 878.15 899.30 13.94 o -2 -9 1 1285.62 1277.91 18.14 o -1 -9 1 321.69 320.78 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205.39 203.59 6.61 o 9 -4 1 146.42 143.64 5.79 o -11 -3 1 35.80 36.10 2.33 o -10 -3 1 246.29 243.56 5.30 o -9 -3 1 11.14 13.14 1.16 o -8 -3 1 1050.67 1043.57 13.01 o -7 -3 1 1636.33 1656.72 21.96 o -6 -3 1 90.90 92.69 2.28 o -5 -3 1 1978.48 1980.19 17.56 o -4 -3 1 156.06 168.70 2.64 o -3 -3 1 2589.02 2607.70 25.97 o -2 -3 1 473.12 488.40 4.61 o -1 -3 1 6675.70 6537.83 65.18 o 0 -3 1 7478.61 7419.34 68.75 o 1 -3 1 230.13 263.95 3.71 o 2 -3 1 968.30 1033.40 9.72 o 3 -3 1 469.76 444.07 4.98 o 4 -3 1 4278.46 4155.26 38.80 o 5 -3 1 1370.60 1340.73 13.62 o 6 -3 1 621.73 637.53 9.52 o 7 -3 1 887.32 873.61 12.60 o 8 -3 1 66.70 68.81 3.13 o 9 -3 1 147.87 151.29 5.70 o 10 -3 1 118.55 103.92 7.08 o -11 -2 1 1118.94 1123.00 16.74 o -10 -2 1 156.81 165.01 5.93 o -9 -2 1 762.08 772.54 10.51 o -8 -2 1 1076.50 1089.78 16.09 o -7 -2 1 409.83 400.93 6.14 o -6 -2 1 507.20 493.77 7.74 o -5 -2 1 7115.77 7127.92 70.70 o -4 -2 1 11851.04 11689.74 101.20 o -3 -2 1 4253.24 4344.73 39.82 o -2 -2 1 4045.50 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