#------------------------------------------------------------------------------ #$Date: 2024-01-31 05:23:25 +0200 (Wed, 31 Jan 2024) $ #$Revision: 289233 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/31/23/2312390.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_2312390 _cell_angle_alpha 87.274 _cell_angle_beta 85.912 _cell_angle_gamma 82.629 _cell_length_a 5.4830 _cell_length_b 6.4533 _cell_length_c 12.1708 _exptl_crystal_F_000 278.00 _reflns_d_resolution_high 0.6972 _cod_data_source_file jy2037Isup2.hkl _cod_data_source_block I _shelx_title ' gro22_05_a.res in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 83.32 _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 2 0 0 705.10 709.25 15.06 o 3 0 0 1550.39 1622.34 31.66 o 4 0 0 145.68 150.33 3.14 o 5 0 0 20.62 27.34 1.60 o 6 0 0 613.12 602.98 10.27 o 7 0 0 1314.67 1280.81 27.00 o -7 1 0 107.66 106.65 6.32 o -6 1 0 742.20 736.44 13.66 o -5 1 0 3901.56 3613.57 69.28 o -4 1 0 3971.42 4041.84 82.59 o -3 1 0 522.72 527.19 6.98 o -2 1 0 2347.72 2286.10 82.13 o -1 1 0 887.74 943.94 23.35 o 0 1 0 350.37 348.09 10.60 o 4 1 0 1015.45 1006.37 12.95 o 5 1 0 1949.93 1946.77 25.49 o 6 1 0 161.51 158.10 3.60 o 7 1 0 12.57 13.88 1.75 o -6 2 0 179.85 180.44 6.92 o -5 2 0 15.27 21.58 1.71 o -4 2 0 737.00 753.57 9.37 o -3 2 0 4132.71 4176.84 85.39 o -2 2 0 3082.00 3023.61 109.26 o -1 2 0 1273.17 1371.25 31.22 o 2 2 0 82.66 100.01 1.74 o 3 2 0 507.48 536.09 7.76 o 5 2 0 609.56 625.73 10.10 o 6 2 0 871.36 878.16 14.55 o 7 2 0 1611.73 1673.31 29.33 o -7 3 0 563.05 565.23 19.91 o -6 3 0 289.99 296.42 12.13 o -5 3 0 1246.82 1154.06 23.21 o -4 3 0 2242.07 2158.97 26.72 o -3 3 0 97.44 104.78 3.14 o -2 3 0 294.66 300.83 5.15 o -1 3 0 2346.97 2348.83 51.18 o 1 3 0 383.34 351.09 4.19 o 4 3 0 15.50 22.34 2.04 o 5 3 0 196.68 192.53 5.50 o 6 3 0 197.65 208.57 6.84 o 7 3 0 328.45 302.20 13.45 o -6 4 0 105.08 108.97 8.96 o -5 4 0 693.05 723.16 12.88 o -4 4 0 235.86 246.20 5.51 o -3 4 0 2334.68 2358.30 31.19 o -2 4 0 4703.94 4729.10 106.97 o -1 4 0 361.55 379.86 5.95 o 0 4 0 0.55 4.49 0.65 o 1 4 0 26.42 32.06 1.31 o 2 4 0 1233.77 1271.15 18.69 o 3 4 0 1322.88 1329.52 33.52 o 5 4 0 3212.49 3180.82 152.05 o 6 4 0 210.39 214.07 6.85 o 7 4 0 194.19 190.34 15.84 o -6 5 0 103.79 105.39 14.63 o -5 5 0 1.51 3.17 1.34 o -4 5 0 96.31 112.56 4.40 o -3 5 0 276.29 284.70 6.80 o -2 5 0 386.21 382.93 6.83 o -1 5 0 3519.12 3555.86 60.40 o 1 5 0 739.24 730.97 8.99 o 2 5 0 675.63 684.93 9.74 o 3 5 0 819.10 828.64 10.95 o 4 5 0 18.29 20.13 1.63 o 5 5 0 69.67 68.77 4.34 o 6 5 0 865.51 874.69 22.32 o 7 5 0 807.75 785.13 26.77 o -5 6 0 867.15 912.26 19.59 o -4 6 0 546.33 561.67 13.33 o -3 6 0 178.57 186.94 5.52 o -2 6 0 710.69 696.93 14.12 o -1 6 0 43.13 53.84 2.95 o 0 6 0 31.51 39.62 2.07 o 1 6 0 989.83 1000.95 14.45 o 2 6 0 2584.06 2576.05 43.99 o 3 6 0 494.65 502.25 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3.99 o -4 -7 1 930.22 981.02 19.29 o -3 -7 1 477.81 473.11 9.85 o -2 -7 1 298.29 289.45 7.89 o -1 -7 1 2434.88 2410.16 39.84 o 0 -7 1 1540.80 1546.65 27.02 o 1 -7 1 166.50 176.17 5.65 o 2 -7 1 74.88 90.95 4.74 o 3 -7 1 87.70 86.05 4.73 o 4 -7 1 33.19 24.81 3.58 o -6 -6 1 1199.76 1168.23 44.05 o -5 -6 1 2181.58 2166.84 60.69 o -4 -6 1 327.85 327.82 7.21 o -3 -6 1 158.11 160.26 3.58 o -2 -6 1 40.30 47.77 2.22 o -1 -6 1 43.24 50.71 2.33 o 0 -6 1 57.16 61.82 2.95 o 1 -6 1 2811.59 2772.90 44.29 o 2 -6 1 1906.60 1923.00 29.50 o 3 -6 1 239.73 253.50 6.59 o 4 -6 1 409.94 431.31 11.66 o 5 -6 1 7.58 3.95 2.28 o -7 -5 1 18.77 25.19 3.92 o -6 -5 1 0.75 2.56 0.90 o -5 -5 1 68.37 69.01 2.90 o -4 -5 1 2211.29 2203.38 53.53 o -3 -5 1 3420.67 3568.39 73.07 o -2 -5 1 1276.91 1277.78 15.72 o -1 -5 1 1006.28 1006.29 12.51 o 0 -5 1 139.48 145.36 3.38 o 1 -5 1 16.07 26.48 1.80 o 2 -5 1 73.94 83.53 3.60 o 3 -5 1 1808.27 1764.12 24.68 o 4 -5 1 1348.24 1368.45 23.18 o 5 -5 1 176.83 190.10 6.33 o 6 -5 1 729.13 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17.45 o -4 1 1 117.85 126.84 3.09 o -3 1 1 1189.73 1235.67 21.11 o 3 1 1 578.43 599.44 7.69 o 4 1 1 0.06 2.27 0.42 o 5 1 1 832.74 843.53 10.56 o 6 1 1 203.36 199.50 4.10 o 7 1 1 496.26 497.15 12.17 o -7 2 1 137.28 155.75 8.68 o -6 2 1 811.70 815.43 19.85 o -5 2 1 651.91 643.45 11.02 o -4 2 1 1760.81 1746.13 22.76 o -2 2 1 1617.30 1581.32 37.18 o -1 2 1 13.27 21.82 1.14 o 0 2 1 437.53 427.20 8.08 o 2 2 1 1198.80 1200.00 32.61 o 5 2 1 60.44 67.01 2.26 o 6 2 1 455.49 459.46 7.78 o 7 2 1 34.97 32.91 2.28 o -7 3 1 318.91 389.27 35.83 o -6 3 1 1.23 0.97 0.99 o -5 3 1 22.49 30.55 2.29 o -4 3 1 609.76 606.18 9.48 o -3 3 1 867.54 863.61 11.30 o -2 3 1 3215.26 3252.90 69.56 o 0 3 1 2268.56 2420.29 127.59 o 1 3 1 414.50 391.17 4.69 o 2 3 1 1806.45 1822.08 86.89 o 3 3 1 131.57 131.81 3.36 o 4 3 1 1215.54 1207.22 21.66 o 5 3 1 1619.06 1648.09 40.98 o 6 3 1 2205.54 2238.61 43.08 o 7 3 1 149.43 132.96 6.85 o -6 4 1 1193.88 1259.40 27.84 o -5 4 1 948.66 917.50 16.89 o -4 4 1 88.03 80.43 3.55 o -3 4 1 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2 16.67 21.40 3.86 o -7 -1 2 57.40 58.40 3.75 o -6 -1 2 617.40 625.63 9.56 o -5 -1 2 23.00 29.30 1.66 o -4 -1 2 895.83 933.56 10.87 o -3 -1 2 1954.93 1964.00 45.28 o 2 -1 2 32.31 43.02 1.42 o 3 -1 2 188.96 186.38 3.42 o 4 -1 2 534.67 550.80 7.19 o 5 -1 2 672.97 662.35 10.18 o 6 -1 2 451.12 466.24 11.06 o 7 -1 2 1229.59 1225.67 29.98 o -7 0 2 1460.59 1456.12 29.54 o -6 0 2 1090.78 1101.47 18.67 o -5 0 2 1011.59 975.01 13.45 o -4 0 2 4248.69 4156.56 116.68 o -3 0 2 1332.66 1368.12 21.06 o -2 0 2 1128.51 1191.35 28.75 o -1 0 2 19.26 26.95 0.72 o 4 0 2 560.02 564.65 7.98 o 5 0 2 5.88 6.67 0.98 o 6 0 2 59.81 65.50 3.02 o 7 0 2 65.12 68.32 4.71 o -7 1 2 39.18 40.67 3.62 o -6 1 2 2.99 6.65 1.44 o -5 1 2 647.76 632.77 9.74 o -4 1 2 1286.58 1238.57 14.64 o -3 1 2 2109.37 2140.42 45.29 o 0 1 2 19.24 27.24 0.81 o 3 1 2 2088.22 2180.46 99.22 o 4 1 2 3320.16 3190.24 235.10 o 5 1 2 4582.58 4616.17 96.48 o 6 1 2 215.72 216.83 4.96 o 7 1 2 354.51 360.42 9.46 o -7 2 2 853.84 874.36 26.82 o -6 2 2 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