#------------------------------------------------------------------------------ #$Date: 2020-08-01 08:02:34 +0300 (Sat, 01 Aug 2020) $ #$Revision: 254729 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/35/2243516.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_2243516 _cell_angle_alpha 90.000 _cell_angle_beta 114.727 _cell_angle_gamma 90.000 _cell_length_a 12.4120 _cell_length_b 12.8550 _cell_length_c 6.5990 _exptl_crystal_F_000 1100.00 _reflns_d_resolution_high 0.7356 _cod_data_source_file wm5566Isup2.hkl _cod_data_source_block I _shelx_title ' NaMnIn' _shelx_refln_list_code 4 _shelx_f_calc_maximum 419.15 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 80270.45 87610.91 3679.43 o 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68294.35 711.61 o 8 4 0 794.60 803.98 23.49 o 10 4 0 3475.48 3595.42 69.75 o 12 4 0 3665.71 3824.25 90.00 o 14 4 0 492.21 456.18 32.87 o 1 5 0 691.34 875.86 24.94 o 3 5 0 21724.96 22250.54 236.49 o 5 5 0 1709.12 1752.18 27.31 o 7 5 0 2730.05 2645.80 38.15 o 9 5 0 4168.09 4225.24 68.09 o 11 5 0 2139.22 2137.41 59.40 o 13 5 0 1573.95 1743.69 56.69 o 0 6 0 80865.94 73203.95 4337.39 o 2 6 0 57408.41 56717.68 768.45 o 4 6 0 17756.00 17339.80 187.71 o 6 6 0 4306.03 4330.20 55.48 o 8 6 0 428.91 505.65 16.69 o 10 6 0 982.06 949.25 30.73 o 12 6 0 1770.55 1716.11 82.79 o 1 7 0 5375.33 5431.59 91.82 o 3 7 0 13542.53 14005.64 153.70 o 5 7 0 50679.61 50763.41 533.97 o 7 7 0 3803.03 3784.61 51.88 o 9 7 0 27169.06 26975.83 422.65 o 11 7 0 5954.51 5885.17 139.76 o 13 7 0 14533.64 15168.50 311.33 o 0 8 0 12470.54 12777.60 282.05 o 2 8 0 161.03 166.93 15.21 o 4 8 0 3353.06 3524.02 46.94 o 6 8 0 145.74 184.73 10.64 o 8 8 0 1751.89 1871.62 38.19 o 10 8 0 531.22 585.92 27.63 o 12 8 0 1154.62 1304.79 55.24 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14 0 1243.23 1292.95 43.07 o 4 14 0 1096.56 1066.35 38.72 o 6 14 0 1351.06 1357.00 43.98 o 8 14 0 43.17 92.77 25.64 o 1 15 0 0.83 25.96 13.85 o 3 15 0 2072.81 1990.13 72.01 o 5 15 0 1599.26 1629.86 51.04 o 7 15 0 6252.58 5475.12 229.98 o 0 16 0 24826.95 25214.32 567.95 o 2 16 0 8729.97 8533.12 160.97 o 4 16 0 11588.76 11280.60 234.31 o -15 1 1 4211.00 4350.71 104.49 o -13 1 1 13225.99 13399.75 238.17 o -11 1 1 16780.41 16337.45 216.88 o -9 1 1 9111.04 9414.43 129.58 o -7 1 1 1797.90 1710.51 27.95 o -5 1 1 40.98 132.72 8.25 o -3 1 1 138.91 209.18 6.66 o -1 1 1 7733.37 7902.71 92.97 o 1 1 1 16498.75 17497.72 214.72 o 3 1 1 31839.99 33356.14 325.09 o 5 1 1 62877.96 64994.76 721.72 o 7 1 1 5630.63 6044.29 86.03 o 9 1 1 6040.01 6824.24 314.95 o 11 1 1 1986.15 2012.85 62.76 o 13 1 1 115.56 111.67 19.85 o -14 2 1 1954.73 2018.52 62.09 o -12 2 1 849.44 949.23 24.91 o -10 2 1 1320.58 1433.35 32.64 o -8 2 1 6700.18 6756.77 95.82 o -6 2 1 29067.86 30664.21 338.42 o -4 2 1 13999.17 14384.29 150.37 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1210.22 1180.88 21.16 o 6 4 1 4649.16 4606.34 69.61 o 8 4 1 2431.38 2568.86 59.23 o 10 4 1 8728.70 8652.65 161.44 o 12 4 1 5210.58 5283.68 116.08 o -15 5 1 10989.95 10901.22 410.01 o -13 5 1 14665.92 15022.69 309.30 o -11 5 1 24620.96 24694.73 317.46 o -9 5 1 8888.21 9055.10 126.16 o -7 5 1 4335.62 4381.96 61.91 o -5 5 1 2711.56 2910.12 38.87 o -3 5 1 1952.07 2159.23 33.21 o -1 5 1 22062.18 22219.80 326.88 o 1 5 1 15862.12 15380.43 165.17 o 3 5 1 61195.91 58955.94 614.96 o 5 5 1 49917.52 47742.20 780.36 o 7 5 1 30711.71 30232.99 350.25 o 9 5 1 8334.24 8160.13 150.98 o 11 5 1 5031.33 5001.47 108.13 o 13 5 1 166.31 345.65 54.44 o -14 6 1 211.89 249.55 30.41 o -12 6 1 343.02 387.62 28.49 o -10 6 1 43.56 73.07 16.81 o -8 6 1 728.40 780.20 21.36 o -6 6 1 1157.74 1213.85 23.18 o -4 6 1 7341.18 7502.52 92.19 o -2 6 1 1119.52 1173.03 28.05 o 0 6 1 8751.46 9116.03 122.18 o 2 6 1 651.49 762.34 14.36 o 4 6 1 407.75 492.20 12.41 o 6 6 1 359.07 357.46 11.79 o 8 6 1 3616.35 3581.74 60.65 o 10 6 1 1939.23 1923.62 55.42 o 12 6 1 1301.11 1405.02 50.94 o -13 7 1 4386.08 4536.23 100.12 o -11 7 1 4963.00 4917.40 100.90 o -9 7 1 172.03 255.32 15.68 o -7 7 1 791.11 765.04 32.61 o -5 7 1 2149.82 2104.59 33.98 o -3 7 1 1888.95 2186.46 39.58 o -1 7 1 19988.82 20083.27 301.18 o 1 7 1 9164.67 9259.79 110.90 o 3 7 1 28431.14 28457.41 303.55 o 5 7 1 20529.39 21209.38 231.10 o 7 7 1 25167.16 24555.13 288.92 o 9 7 1 6258.25 6299.45 122.85 o 11 7 1 3751.82 3746.35 102.10 o 13 7 1 638.51 749.45 81.95 o -12 8 1 2350.17 2448.83 64.44 o -10 8 1 14250.93 13702.64 202.71 o -8 8 1 40398.15 40072.78 493.74 o -6 8 1 44687.80 43690.38 546.40 o -4 8 1 42753.29 42717.94 521.42 o -2 8 1 35964.57 35211.30 519.02 o 0 8 1 66658.50 63768.57 1218.96 o 2 8 1 27582.38 27647.44 501.84 o 4 8 1 504.40 602.08 14.88 o 6 8 1 17.01 247.83 19.12 o 8 8 1 7624.18 7771.88 114.84 o 10 8 1 8210.66 8248.54 179.78 o 12 8 1 11084.02 10735.86 283.04 o -13 9 1 7833.69 7637.87 170.81 o -11 9 1 6661.55 6610.40 148.02 o -9 9 1 6097.77 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53.12 8.18 o -7 1 2 3803.10 3548.31 54.04 o -5 1 2 33.87 39.38 4.00 o -3 1 2 53067.54 52167.59 677.16 o -1 1 2 69357.41 65258.64 744.72 o 1 1 2 56550.31 57971.60 984.08 o 3 1 2 16873.99 18043.70 262.95 o 5 1 2 26518.63 26009.08 329.71 o 7 1 2 5708.49 5685.88 87.00 o 9 1 2 5012.83 5014.98 106.95 o 11 1 2 193.40 237.91 25.57 o -16 2 2 139.06 165.79 58.28 o -14 2 2 1119.13 1188.59 50.13 o -12 2 2 9453.88 9483.48 136.63 o -10 2 2 71.15 95.05 11.13 o -8 2 2 32252.13 33266.21 409.83 o -6 2 2 1110.57 1351.08 43.51 o -4 2 2 18030.24 17958.02 197.16 o -2 2 2 4555.53 4983.04 79.34 o 0 2 2 10516.42 10940.55 163.80 o 2 2 2 539.29 446.96 11.82 o 4 2 2 7145.54 7281.21 91.84 o 6 2 2 4893.47 4850.26 88.80 o 8 2 2 28.08 199.57 54.56 o 10 2 2 12694.76 12429.48 258.94 o 12 2 2 77.87 106.18 20.91 o -15 3 2 15901.99 15769.84 322.26 o -13 3 2 8531.42 8694.53 117.83 o -11 3 2 22545.11 22538.74 259.82 o -9 3 2 380.08 371.79 13.25 o -7 3 2 768.59 917.11 15.72 o -5 3 2 42252.16 41800.45 402.92 o -3 3 2 14101.37 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