#------------------------------------------------------------------------------ #$Date: 2024-05-17 05:01:38 +0300 (Fri, 17 May 2024) $ #$Revision: 291899 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/31/25/2312504.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_2312504 _cell_angle_alpha 90.000 _cell_angle_beta 96.878 _cell_angle_gamma 90.000 _cell_length_a 9.5103 _cell_length_b 12.5149 _cell_length_c 31.2962 _exptl_crystal_F_000 1788.00 _reflns_d_resolution_high 0.7400 _cod_data_source_file zo3044MnPhTPYsup4.hkl _cod_data_source_block MnPhTPY _shelx_title ' 20230123rd15_auto_a.res in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 473.12 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_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 2 0 0 8881.41 9157.80 157.30 o 3 0 0 3667.72 4001.52 138.99 o 4 0 0 5944.79 5695.91 113.49 o 5 0 0 5509.41 5859.42 121.41 o 6 0 0 219.37 303.44 15.96 o 7 0 0 369.90 368.65 15.30 o 8 0 0 1344.93 1480.91 32.83 o 9 0 0 196.00 163.27 29.50 o 10 0 0 7177.82 7359.93 141.76 o 11 0 0 35.78 41.67 27.39 o 12 0 0 739.83 730.92 40.60 o 1 1 0 1323.64 1372.36 19.61 o 2 1 0 8392.43 8300.52 101.49 o 3 1 0 1123.79 1106.40 26.15 o 4 1 0 7121.42 6971.22 108.81 o 5 1 0 4742.72 5071.89 87.80 o 6 1 0 3464.93 3355.62 53.00 o 7 1 0 149.33 164.53 11.23 o 8 1 0 2786.32 2720.91 38.26 o 9 1 0 112.04 120.16 12.13 o 10 1 0 1465.30 1374.70 40.94 o 11 1 0 76.63 68.59 21.41 o 12 1 0 22.62 -8.76 17.40 o 0 2 0 15442.38 15019.03 243.35 o 1 2 0 28.85 22.07 4.21 o 2 2 0 29080.24 28782.46 374.81 o 3 2 0 51.51 23.37 4.76 o 4 2 0 174.08 249.66 15.11 o 5 2 0 2325.15 2640.76 46.98 o 6 2 0 3558.63 3811.75 57.96 o 7 2 0 124.14 116.65 11.18 o 8 2 0 24.89 25.70 8.12 o 9 2 0 974.10 907.07 26.94 o 10 2 0 921.78 950.41 32.64 o 11 2 0 738.44 723.25 38.75 o 12 2 0 1695.45 1862.02 52.02 o 1 3 0 223845.11 222896.89 1766.27 o 2 3 0 74.68 128.67 4.72 o 3 3 0 6535.17 6962.18 68.49 o 4 3 0 66.92 73.20 5.95 o 5 3 0 1726.35 1579.97 29.97 o 6 3 0 28.10 9.31 5.77 o 7 3 0 76.18 41.31 8.12 o 8 3 0 1018.56 892.35 21.61 o 9 3 0 3218.11 3259.08 55.47 o 10 3 0 21.00 12.50 11.03 o 11 3 0 55.02 23.47 12.62 o 12 3 0 70.56 72.56 16.15 o 0 4 0 4623.43 4778.17 123.51 o 1 4 0 874.58 825.93 8.03 o 2 4 0 64.68 37.28 2.98 o 3 4 0 786.50 806.33 13.02 o 4 4 0 466.14 441.77 12.13 o 5 4 0 304.54 314.09 17.19 o 6 4 0 6.43 0.99 5.52 o 7 4 0 169.24 179.42 9.23 o 8 4 0 176.66 178.66 10.25 o 9 4 0 1737.28 1676.17 36.50 o 10 4 0 61.42 25.01 11.47 o 11 4 0 113.95 55.47 13.48 o 12 4 0 180.54 183.96 18.73 o 1 5 0 1708.37 1819.10 16.73 o 2 5 0 5336.30 5715.63 40.81 o 3 5 0 12552.06 12592.45 115.89 o 4 5 0 71.94 65.70 6.47 o 5 5 0 2490.27 2445.03 31.59 o 6 5 0 577.67 564.36 13.74 o 7 5 0 615.19 677.46 15.85 o 8 5 0 44.87 13.76 7.15 o 9 5 0 459.02 481.71 18.58 o 10 5 0 107.33 93.88 16.62 o 11 5 0 4.31 -15.17 15.17 o 12 5 0 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1 156.39 168.82 11.35 o -5 1 1 45.87 65.42 9.50 o -4 1 1 1372.56 1469.69 42.30 o -3 1 1 4670.26 4338.68 89.21 o -2 1 1 4413.12 4522.62 63.38 o -1 1 1 1975.17 1991.02 26.50 o 1 1 1 6360.04 6526.58 76.82 o 2 1 1 9490.36 9781.58 118.11 o 3 1 1 3900.86 3902.00 70.00 o 4 1 1 1999.83 2075.64 52.20 o 5 1 1 340.38 350.24 22.84 o 6 1 1 2237.28 2314.83 45.85 o 7 1 1 3310.43 3410.25 47.38 o 8 1 1 28.94 21.31 7.55 o 9 1 1 435.29 391.14 20.66 o 10 1 1 167.59 174.80 16.87 o 11 1 1 180.98 136.76 24.67 o 12 1 1 6.43 -18.58 18.58 o -12 2 1 7.22 -14.93 17.35 o -11 2 1 32.13 17.16 14.92 o -10 2 1 5.97 -3.99 13.85 o -9 2 1 208.69 210.59 21.17 o -8 2 1 1187.03 1249.20 43.05 o -7 2 1 1089.27 1128.48 28.65 o -6 2 1 1623.94 1730.96 40.74 o -5 2 1 7487.91 7981.66 109.08 o -4 2 1 7495.43 7343.72 133.63 o -3 2 1 9534.48 10204.15 127.32 o -2 2 1 32456.20 32668.33 423.16 o -1 2 1 11868.72 12102.99 122.99 o 0 2 1 7388.21 7122.68 83.80 o 1 2 1 7746.06 7371.89 71.30 o 2 2 1 7896.53 7281.27 107.37 o 3 2 1 81.96 28.30 5.03 o 4 2 1 15114.74 16321.10 199.25 o 5 2 1 1953.58 1961.35 38.45 o 6 2 1 6091.60 6397.18 85.16 o 7 2 1 18.94 11.01 7.46 o 8 2 1 278.94 289.19 14.09 o 9 2 1 24.26 15.96 11.66 o 10 2 1 326.85 285.58 19.87 o 11 2 1 1387.55 1421.78 44.40 o 12 2 1 539.86 497.18 27.85 o -12 3 1 27.93 2.04 13.26 o -11 3 1 835.78 822.46 39.75 o -10 3 1 24.23 10.57 10.42 o -9 3 1 2578.97 2448.89 42.51 o -8 3 1 13.27 2.75 8.55 o -7 3 1 1328.25 1338.03 26.75 o -6 3 1 194.55 190.86 9.43 o -5 3 1 7568.47 8014.01 98.03 o -4 3 1 13525.00 14140.23 143.53 o -3 3 1 15746.76 15221.60 138.75 o -2 3 1 13891.60 14534.57 129.19 o -1 3 1 17212.32 17154.91 134.15 o 0 3 1 2516.91 2704.02 40.13 o 1 3 1 15153.93 14840.61 113.96 o 2 3 1 964.68 983.88 12.17 o 3 3 1 417.41 412.13 9.74 o 4 3 1 7231.70 7535.32 82.14 o 5 3 1 490.30 465.16 15.13 o 6 3 1 5943.84 6035.81 57.97 o 7 3 1 2115.31 1921.33 27.84 o 8 3 1 6.24 -1.92 7.33 o 9 3 1 1468.26 1574.63 36.39 o 10 3 1 136.35 128.33 13.60 o 11 3 1 196.65 211.77 16.06 o 12 3 1 155.95 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