#------------------------------------------------------------------------------ #$Date: 2018-04-30 19:34:10 +0300 (Mon, 30 Apr 2018) $ #$Revision: 207568 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/24/2242486.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_2242486 _cell_angle_alpha 90.000 _cell_angle_beta 99.520 _cell_angle_gamma 90.000 _cell_length_a 8.2086 _cell_length_b 18.8899 _cell_length_c 9.8999 _exptl_crystal_F_000 928.00 _reflns_d_resolution_high 0.6300 _cod_data_source_file zl2727Basup3.hkl _cod_data_source_block Ba _shelx_title ' mo_an022616_0m_a.res in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 265.00 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -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 37324.06 40304.95 335.84 o 4 0 0 8980.65 9163.97 99.90 o 6 0 0 9502.79 9144.08 127.16 o 8 0 0 2816.79 2795.69 69.70 o 10 0 0 4336.66 4298.71 122.56 o 12 0 0 1024.95 907.20 113.80 o 2 1 0 15192.05 15857.51 106.08 o 3 1 0 13058.66 13382.60 106.47 o 4 1 0 186.85 237.64 11.86 o 5 1 0 5840.51 6081.62 62.01 o 6 1 0 585.59 610.47 20.64 o 7 1 0 353.60 372.14 19.53 o 8 1 0 610.67 634.12 31.42 o 9 1 0 1869.76 1879.73 48.60 o 10 1 0 37.49 85.52 35.84 o 11 1 0 5435.86 5556.65 111.22 o 12 1 0 186.05 184.72 100.91 o 1 2 0 132.80 148.10 6.52 o 2 2 0 31380.74 32494.30 237.77 o 3 2 0 13191.75 13519.51 99.72 o 4 2 0 23210.11 24461.87 191.86 o 5 2 0 598.31 643.16 15.54 o 6 2 0 4872.82 4772.53 54.13 o 7 2 0 3565.28 3348.53 45.53 o 8 2 0 10946.05 10688.47 121.99 o 9 2 0 1133.23 1087.57 41.29 o 10 2 0 3191.72 3270.16 78.39 o 11 2 0 25.22 121.63 35.61 o 12 2 0 259.28 266.37 56.55 o 1 3 0 11208.26 11410.92 80.52 o 2 3 0 4.04 18.52 3.70 o 3 3 0 2620.22 2655.92 25.35 o 4 3 0 9328.82 9750.54 81.59 o 5 3 0 17.94 45.18 7.61 o 6 3 0 928.14 840.26 20.72 o 7 3 0 4551.95 4276.18 52.96 o 8 3 0 2256.41 2261.94 58.50 o 9 3 0 1432.98 1354.93 65.54 o 10 3 0 1120.70 1351.42 59.40 o 11 3 0 3273.02 3124.31 101.04 o 12 3 0 474.73 509.13 57.88 o 0 4 0 35032.17 36967.57 391.62 o 1 4 0 33572.14 35398.28 274.05 o 2 4 0 5411.98 5299.32 46.57 o 3 4 0 12727.32 14081.74 117.85 o 4 4 0 6645.55 6570.28 58.03 o 5 4 0 7120.83 6909.93 70.71 o 6 4 0 3682.84 3588.71 42.62 o 7 4 0 5307.26 4984.42 64.93 o 8 4 0 9290.16 8866.98 107.18 o 9 4 0 1260.32 1298.14 49.20 o 10 4 0 2135.14 2227.80 65.61 o 11 4 0 1303.85 1484.46 189.03 o 12 4 0 73.09 143.75 54.13 o 1 5 0 2378.58 2400.37 21.86 o 2 5 0 6703.98 7172.34 70.78 o 3 5 0 5106.90 5338.43 76.89 o 4 5 0 2045.18 2019.40 25.49 o 5 5 0 1061.50 1223.00 21.71 o 6 5 0 269.24 324.22 17.93 o 7 5 0 17.31 32.99 12.39 o 8 5 0 1574.21 1564.88 39.34 o 9 5 0 1575.92 1583.36 48.39 o 10 5 0 2473.55 2413.96 94.24 o 11 5 0 1803.61 1713.60 111.30 o 12 5 0 1252.72 1225.59 88.46 o 0 6 0 12334.47 12143.98 139.80 o 1 6 0 23992.74 25119.67 241.82 o 2 6 0 398.03 405.27 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5.48 15.80 o 6 14 0 7892.67 7925.37 97.48 o 7 14 0 865.98 885.65 38.46 o 8 14 0 3143.07 3085.58 90.96 o 9 14 0 429.65 462.76 45.22 o 10 14 0 1562.31 1651.99 90.40 o 11 14 0 364.74 455.34 128.18 o 1 15 0 206.29 229.34 22.35 o 2 15 0 232.61 242.41 18.68 o 3 15 0 40.15 37.61 17.61 o 4 15 0 2405.09 2334.69 43.97 o 5 15 0 1012.87 1015.29 37.21 o 6 15 0 239.64 282.66 23.58 o 7 15 0 853.81 824.61 49.66 o 8 15 0 193.94 252.34 36.20 o 9 15 0 1976.97 2287.79 94.58 o 10 15 0 581.64 780.86 68.77 o 11 15 0 2282.22 2345.32 215.60 o 0 16 0 9678.68 9327.13 230.26 o 1 16 0 689.69 521.25 46.51 o 2 16 0 7161.92 7158.94 84.27 o 3 16 0 493.37 500.91 29.13 o 4 16 0 6632.66 6621.20 81.29 o 5 16 0 38.81 53.29 19.57 o 6 16 0 3987.23 3934.18 63.01 o 7 16 0 93.71 111.43 33.06 o 8 16 0 4424.38 4550.18 102.39 o 9 16 0 111.96 237.91 71.88 o 10 16 0 1976.88 2005.58 104.09 o 1 17 0 2221.84 2204.64 47.08 o 2 17 0 248.67 257.68 21.18 o 3 17 0 614.33 655.82 36.34 o 4 17 0 0.11 34.58 22.99 o 5 17 0 282.66 310.74 26.85 o 6 17 0 110.26 132.90 26.51 o 7 17 0 1981.68 2019.54 72.93 o 8 17 0 0.69 172.25 42.78 o 9 17 0 1150.76 1109.30 78.02 o 10 17 0 1.61 -59.06 59.06 o 0 18 0 9999.74 9906.46 173.71 o 1 18 0 2777.88 2750.86 58.53 o 2 18 0 7223.99 7085.11 98.37 o 3 18 0 41.74 40.89 25.21 o 4 18 0 3696.60 3682.59 89.66 o 5 18 0 1860.92 1952.33 62.21 o 6 18 0 2133.13 2211.05 69.41 o 7 18 0 902.29 890.06 62.74 o 8 18 0 2000.45 2060.92 108.30 o 9 18 0 3.11 116.30 58.39 o 10 18 0 966.69 1038.93 83.97 o 1 19 0 35.26 46.29 22.62 o 2 19 0 1989.69 1897.66 52.14 o 3 19 0 436.05 487.85 38.78 o 4 19 0 523.86 564.36 38.78 o 5 19 0 1275.23 1331.74 63.87 o 6 19 0 52.15 56.80 35.89 o 7 19 0 171.34 193.31 47.76 o 8 19 0 168.70 72.85 71.64 o 9 19 0 722.86 551.99 93.25 o 0 20 0 12978.06 13210.81 222.95 o 1 20 0 2003.07 1966.98 62.06 o 2 20 0 3288.67 3277.96 67.38 o 3 20 0 3185.04 3312.99 70.06 o 4 20 0 751.80 744.79 43.58 o 5 20 0 3159.05 3240.54 81.04 o 6 20 0 1420.76 1365.33 96.68 o 7 20 0 1553.93 1476.66 94.69 o 8 20 0 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