#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2012558.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_2012558_Fobs loop_ _publ_author_name 'Taylor, Stephen P.' 'Krawiec, Mariusz' 'Hwu, Shiou-Jyh' _publ_section_title ; High-temperature synthesis of Rb~2~MnP~2~S~6~ in molten salt medium ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first i27 _journal_page_last i28 _journal_volume 58 _journal_year 2002 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 97.740 _cell_angle_gamma 90.000 _cell_length_a 6.1570 _cell_length_b 12.3080 _cell_length_c 7.5610 _exptl_crystal_F_000 450.00 _reflns_d_resolution_high 0.8083 _[local]_cod_data_source_file br1335Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' cd0145 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 189.96 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_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 4 0 0 28243.37 28757.30 938.68 o 6 0 0 314.25 344.13 21.23 o 1 1 0 105.02 105.75 9.59 o 2 1 0 247.58 164.42 8.93 o 3 1 0 97.60 325.76 6.43 o 4 1 0 668.31 656.11 54.42 o 5 1 0 48.60 54.89 10.55 o 6 1 0 40.40 60.68 16.88 o 7 1 0 42.49 69.24 12.35 o 0 2 0 3523.42 4244.69 70.99 o 1 2 0 4782.74 5092.06 42.65 o 2 2 0 11374.05 11468.73 60.10 o 3 2 0 1645.38 1697.64 26.63 o 4 2 0 398.59 352.67 15.63 o 5 2 0 1710.82 1769.11 27.08 o 6 2 0 2036.17 2083.16 24.10 o 7 2 0 111.04 111.16 15.32 o 1 3 0 10.79 42.73 13.97 o 2 3 0 14.41 35.56 13.69 o 3 3 0 1071.93 1129.20 25.30 o 4 3 0 679.98 706.34 29.50 o 5 3 0 56.76 53.90 8.03 o 6 3 0 96.16 87.66 7.80 o 7 3 0 350.91 292.43 15.95 o 0 4 0 633.49 864.22 20.42 o 2 4 0 14414.51 15207.95 367.02 o 3 4 0 23205.60 24099.98 211.02 o 4 4 0 4.18 26.16 15.16 o 5 4 0 2376.24 2515.73 36.16 o 6 4 0 1424.75 1372.20 22.61 o 7 4 0 1079.23 1047.76 22.91 o 1 5 0 880.89 811.92 37.58 o 2 5 0 166.17 134.28 17.40 o 3 5 0 32.86 148.71 18.40 o 4 5 0 257.04 183.54 13.26 o 5 5 0 572.80 584.24 53.65 o 6 5 0 411.64 424.75 24.22 o 7 5 0 111.24 82.05 8.20 o 0 6 0 9106.58 10264.57 40.34 o 1 6 0 37.86 23.80 6.23 o 2 6 0 606.19 559.81 11.30 o 3 6 0 109.54 261.49 7.63 o 4 6 0 3748.02 3815.81 46.30 o 5 6 0 709.46 748.67 41.06 o 6 6 0 79.87 73.11 8.74 o 1 7 0 1775.28 1771.71 29.26 o 2 7 0 3.74 -5.23 15.27 o 3 7 0 72.86 199.96 20.41 o 4 7 0 897.83 852.69 25.65 o 5 7 0 962.29 998.04 15.08 o 6 7 0 47.59 48.99 9.96 o 0 8 0 10959.94 12079.46 52.70 o 1 8 0 10318.57 10557.41 266.07 o 2 8 0 11880.26 11918.69 291.29 o 3 8 0 3304.81 3399.39 63.42 o 4 8 0 2217.87 2254.88 66.41 o 5 8 0 2534.78 2506.19 76.56 o 6 8 0 1055.24 1085.66 56.22 o 1 9 0 1360.43 1320.23 23.72 o 2 9 0 129.81 99.06 10.85 o 3 9 0 1005.14 1010.74 34.56 o 4 9 0 43.00 46.39 10.09 o 5 9 0 362.07 306.68 20.02 o 6 9 0 140.74 107.23 9.57 o 0 10 0 535.63 494.35 24.44 o 1 10 0 1149.81 1123.01 45.44 o 2 10 0 276.41 285.17 24.37 o 3 10 0 1391.50 1391.60 19.83 o 4 10 0 16.15 -9.27 18.93 o 5 10 0 255.48 196.70 25.54 o 1 11 0 1423.01 1458.67 90.00 o 2 11 0 228.62 194.55 23.34 o 3 11 0 608.36 590.66 7.01 o 4 11 0 102.29 57.16 6.85 o 5 11 0 605.34 547.49 10.63 o 0 12 0 5591.31 6227.92 53.68 o 1 12 0 1719.06 1728.85 95.24 o 2 12 0 5584.05 5781.32 80.26 o 3 12 0 829.37 1007.80 35.20 o 4 12 0 1904.82 1612.94 44.67 o 1 13 0 813.68 798.52 31.09 o 2 13 0 1.73 18.02 9.81 o 3 13 0 640.71 600.97 45.63 o 0 14 0 378.87 440.30 28.21 o 1 14 0 488.67 400.28 19.99 o 2 14 0 123.25 117.36 16.32 o 1 15 0 253.62 233.02 24.35 o -7 0 1 6090.12 6298.21 199.51 o -5 0 1 1582.25 1605.15 83.37 o -3 0 1 7835.50 7967.05 131.63 o -1 0 1 191.13 216.12 44.34 o 1 0 1 211.49 246.64 44.41 o 3 0 1 803.46 735.22 34.33 o 5 0 1 633.75 679.63 27.13 o 7 0 1 120.21 102.96 23.33 o -7 1 1 257.88 170.41 10.45 o -6 1 1 423.61 456.04 17.28 o -5 1 1 514.00 524.07 46.21 o -4 1 1 3800.91 3992.55 115.28 o -3 1 1 3844.71 3686.42 46.74 o -2 1 1 1728.28 1586.82 19.21 o -1 1 1 3678.57 3620.20 95.43 o 0 1 1 2693.70 2643.45 57.61 o 1 1 1 4373.76 4540.41 48.41 o 2 1 1 19312.84 19257.96 170.88 o 3 1 1 1030.71 994.17 20.66 o 4 1 1 13.76 72.37 10.45 o 5 1 1 138.44 138.57 18.87 o 6 1 1 5666.40 6134.83 219.82 o 7 1 1 23.63 34.40 16.37 o -7 2 1 322.29 244.29 32.98 o -6 2 1 640.88 664.90 39.89 o -5 2 1 1481.87 1545.97 33.79 o -4 2 1 163.59 85.05 15.84 o -3 2 1 25.73 99.52 5.15 o -2 2 1 2164.77 2087.99 26.66 o -1 2 1 1304.38 1381.05 25.44 o 0 2 1 324.25 326.14 14.74 o 1 2 1 201.94 177.33 16.06 o 2 2 1 934.05 872.54 49.89 o 3 2 1 592.09 1252.12 34.65 o 4 2 1 2929.88 3258.36 90.41 o 5 2 1 1102.70 1154.66 53.80 o 6 2 1 2925.84 3095.19 48.22 o 7 2 1 723.75 706.15 30.77 o -7 3 1 1034.88 1006.55 41.09 o -6 3 1 12.50 16.30 19.96 o -5 3 1 233.33 220.56 8.37 o -4 3 1 3113.35 3250.01 53.26 o -3 3 1 2843.05 3006.08 23.39 o -2 3 1 102.98 88.75 7.69 o -1 3 1 300.78 259.34 8.36 o 0 3 1 17611.60 16882.53 829.19 o 1 3 1 278.77 247.08 10.05 o 2 3 1 93.39 89.45 7.45 o 3 3 1 2894.74 3511.34 45.94 o 4 3 1 5818.53 6150.25 87.49 o 5 3 1 2110.51 2218.85 32.74 o 6 3 1 301.64 331.88 10.33 o 7 3 1 516.99 460.69 22.22 o -7 4 1 0.66 17.24 16.24 o -6 4 1 1250.80 1398.54 34.25 o -5 4 1 2332.87 2471.16 26.37 o -4 4 1 6034.28 6113.17 98.63 o -3 4 1 5.47 1554.45 29.90 o -2 4 1 76.27 69.52 8.13 o -1 4 1 1781.28 1688.68 35.19 o 0 4 1 708.16 629.58 34.50 o 1 4 1 379.40 296.25 8.80 o 2 4 1 1095.08 1093.08 27.13 o 3 4 1 0.03 193.78 17.08 o 4 4 1 443.62 440.93 27.18 o 5 4 1 380.06 334.27 26.69 o 6 4 1 52.68 111.58 21.66 o 7 4 1 7.40 55.22 31.66 o -7 5 1 1350.72 1331.33 31.76 o -6 5 1 1727.03 1645.56 23.80 o -5 5 1 34.99 58.94 8.43 o -4 5 1 386.61 327.26 16.88 o -3 5 1 1697.69 1624.94 54.10 o -2 5 1 7951.91 7986.47 70.58 o -1 5 1 2515.18 2294.10 74.61 o 0 5 1 48.00 27.59 7.89 o 1 5 1 1256.24 1182.94 30.96 o 2 5 1 4137.61 4350.66 150.85 o 3 5 1 4206.92 4244.10 73.57 o 4 5 1 561.04 602.13 29.85 o 5 5 1 2114.73 2141.96 37.11 o 6 5 1 366.60 319.21 15.27 o -7 6 1 569.19 501.36 31.60 o -6 6 1 313.07 323.75 10.53 o -5 6 1 21.01 24.62 14.71 o -4 6 1 468.30 420.18 22.74 o -3 6 1 2668.98 2816.09 27.50 o -2 6 1 1514.36 1458.31 30.14 o -1 6 1 188.14 143.13 9.46 o 0 6 1 162.68 125.35 13.55 o 1 6 1 111.93 95.77 19.46 o 2 6 1 326.53 325.28 16.02 o 3 6 1 4588.96 4597.75 102.42 o 4 6 1 5.29 22.30 14.24 o 5 6 1 1450.89 1470.06 25.12 o 6 6 1 145.03 125.79 10.27 o -6 7 1 1125.29 1040.87 21.39 o -5 7 1 147.72 159.42 7.77 o -4 7 1 37.06 39.31 4.76 o -3 7 1 2546.67 2549.86 26.53 o -2 7 1 2015.82 2016.57 40.40 o -1 7 1 340.20 298.45 5.97 o 0 7 1 413.08 430.03 18.32 o 1 7 1 4218.76 4176.06 60.14 o 2 7 1 8.03 13.54 15.44 o 3 7 1 1076.77 996.95 17.33 o 4 7 1 2048.22 1988.10 68.54 o 5 7 1 487.72 391.21 28.60 o 6 7 1 296.28 273.69 38.86 o -6 8 1 2268.06 2457.83 93.84 o -5 8 1 1887.58 1858.65 50.26 o -4 8 1 288.13 287.04 11.97 o -3 8 1 2.28 206.14 28.45 o -2 8 1 2688.72 2622.85 69.08 o -1 8 1 1233.63 1211.50 28.05 o 0 8 1 96.25 102.43 15.92 o 1 8 1 1818.07 1792.58 20.14 o 2 8 1 2.44 -32.82 32.82 o 3 8 1 306.54 298.67 8.18 o 4 8 1 358.57 352.11 32.18 o 5 8 1 865.33 845.05 13.42 o 6 8 1 399.06 358.45 15.09 o -6 9 1 973.84 948.76 25.72 o -5 9 1 2263.40 2294.81 73.75 o -4 9 1 40.95 52.33 7.07 o -3 9 1 442.89 484.97 46.20 o -2 9 1 50.15 36.10 8.31 o -1 9 1 2220.55 2115.96 51.70 o 0 9 1 1692.25 1755.07 27.69 o 1 9 1 15.37 35.35 6.29 o 2 9 1 1489.06 1359.69 52.71 o 3 9 1 27.53 166.81 13.58 o 4 9 1 1561.35 1482.63 53.38 o 5 9 1 19.37 1.78 19.75 o -5 10 1 259.18 215.85 16.57 o -4 10 1 863.28 855.35 17.25 o -3 10 1 303.71 407.07 20.13 o -2 10 1 23.29 57.36 17.57 o -1 10 1 485.89 473.61 15.65 o 0 10 1 151.91 124.92 8.34 o 1 10 1 2416.63 2293.03 73.96 o 2 10 1 622.37 547.86 28.44 o 3 10 1 179.59 589.40 22.95 o 4 10 1 1137.78 1157.48 18.93 o 5 10 1 1566.04 1597.05 37.64 o -5 11 1 328.77 192.25 13.80 o -4 11 1 21.91 29.93 9.69 o -3 11 1 103.33 102.44 8.78 o -2 11 1 613.31 613.93 29.21 o -1 11 1 363.60 323.28 22.51 o 0 11 1 613.77 671.42 30.39 o 1 11 1 38.81 40.19 33.49 o 2 11 1 658.83 604.99 25.17 o 3 11 1 125.27 90.31 9.90 o 4 11 1 836.43 767.96 28.60 o 5 11 1 296.85 240.70 18.77 o -4 12 1 9.78 19.31 7.69 o -3 12 1 1878.11 1870.29 46.97 o -2 12 1 0.43 -2.95 20.36 o -1 12 1 112.89 119.93 9.49 o 0 12 1 61.36 55.12 12.51 o 1 12 1 685.92 617.82 56.47 o 2 12 1 12.07 47.33 15.90 o 3 12 1 1784.13 1588.54 63.38 o 4 12 1 0.25 38.92 11.12 o -3 13 1 14.18 32.89 9.22 o -2 13 1 317.77 364.30 19.02 o -1 13 1 282.71 285.44 26.65 o 0 13 1 77.17 86.76 14.89 o 1 13 1 518.63 559.51 19.53 o 2 13 1 8.76 23.67 13.16 o 3 13 1 598.93 436.86 45.27 o -2 14 1 19.76 18.01 9.82 o -1 14 1 662.74 603.83 56.84 o 0 14 1 23.64 21.76 28.48 o 1 14 1 518.43 462.59 20.65 o 2 14 1 389.20 440.51 31.15 o -1 15 1 18.32 29.10 25.69 o 0 15 1 37.51 54.50 17.73 o -6 0 2 874.95 1019.34 30.92 o -4 0 2 1873.79 1877.45 16.72 o -2 0 2 674.80 550.12 31.08 o 0 0 2 8932.69 8518.62 166.09 o 2 0 2 90.51 71.57 18.80 o 4 0 2 6824.50 7181.29 92.31 o 6 0 2 80.50 100.72 20.17 o -7 1 2 623.32 596.68 15.22 o -6 1 2 282.58 288.52 39.55 o -5 1 2 4506.03 4770.97 61.74 o -4 1 2 1580.85 1718.52 31.10 o -3 1 2 85.19 113.87 16.56 o -2 1 2 1806.06 1725.07 29.96 o -1 1 2 7533.48 6301.59 164.92 o 0 1 2 4630.70 4160.50 170.36 o 1 1 2 306.26 191.32 11.52 o 2 1 2 713.79 614.79 10.47 o 3 1 2 62.95 71.44 14.81 o 4 1 2 345.97 289.01 16.37 o 5 1 2 61.88 100.41 15.25 o 6 1 2 4.25 54.29 10.07 o 7 1 2 1.09 56.02 13.51 o -7 2 2 217.18 204.29 29.75 o -6 2 2 529.10 561.75 16.36 o -5 2 2 3681.34 3920.49 61.17 o -4 2 2 2402.75 2547.21 55.45 o -3 2 2 10340.19 10495.95 115.26 o -2 2 2 17260.51 17081.69 445.17 o 0 2 2 9856.91 8873.03 357.05 o 1 2 2 26309.19 26471.74 37.06 o 2 2 2 21839.16 21696.48 482.15 o 3 2 2 16089.58 16390.42 306.36 o 4 2 2 281.89 209.58 9.23 o 5 2 2 2337.05 2201.62 72.75 o 6 2 2 2742.92 2724.92 75.29 o 7 2 2 352.43 278.96 16.90 o -7 3 2 1477.12 1440.62 52.64 o -6 3 2 136.00 123.47 33.46 o -5 3 2 71.44 50.84 10.31 o -4 3 2 0.90 34.62 17.48 o -3 3 2 7995.94 8303.94 94.07 o -2 3 2 1340.62 1333.80 59.53 o -1 3 2 327.83 260.77 20.65 o 0 3 2 774.15 686.88 44.48 o 1 3 2 6014.05 5505.38 188.30 o 2 3 2 132.17 173.15 26.44 o 3 3 2 49.81 142.54 12.72 o 4 3 2 493.68 400.52 13.87 o 5 3 2 150.62 122.73 11.07 o 6 3 2 11.69 2.89 34.28 o 7 3 2 13.07 109.59 19.01 o -7 4 2 646.13 551.38 29.74 o -6 4 2 192.25 188.94 16.10 o -5 4 2 269.38 181.10 33.09 o -4 4 2 0.37 87.21 20.50 o -3 4 2 3136.53 3114.64 60.43 o -2 4 2 2155.71 2111.85 16.96 o -1 4 2 135.10 81.69 10.86 o 0 4 2 58.08 42.24 15.96 o 1 4 2 5291.60 4818.27 126.77 o 2 4 2 3360.27 3427.89 76.30 o 3 4 2 342.84 373.77 22.20 o 4 4 2 310.35 297.10 20.48 o 5 4 2 1555.28 1505.52 23.36 o 6 4 2 805.92 741.07 22.41 o -7 5 2 68.23 99.82 27.59 o -6 5 2 915.53 958.75 39.27 o -5 5 2 1443.99 1572.62 33.36 o -4 5 2 583.45 577.26 24.35 o -3 5 2 102.71 345.38 12.45 o -2 5 2 6455.37 6470.81 89.99 o -1 5 2 3689.34 3466.99 49.94 o 0 5 2 17.99 15.54 6.34 o 1 5 2 1.49 39.59 9.86 o 2 5 2 1415.68 1332.29 66.29 o 3 5 2 1371.64 1461.09 66.96 o 4 5 2 407.33 357.51 19.24 o 5 5 2 30.21 42.13 13.37 o 6 5 2 19.38 19.88 10.19 o -6 6 2 342.48 331.45 24.88 o -5 6 2 726.23 781.28 33.86 o -4 6 2 9449.21 9778.82 137.22 o -3 6 2 52.75 380.14 39.09 o -2 6 2 11550.40 11293.29 172.19 o -1 6 2 5475.69 5198.48 96.80 o 0 6 2 36082.92 36849.85 512.13 o 1 6 2 90.37 76.82 12.19 o 2 6 2 11651.45 11684.57 125.96 o 3 6 2 2256.78 2577.17 26.62 o 4 6 2 9653.94 9951.08 222.23 o 5 6 2 4.55 20.32 16.00 o 6 6 2 352.37 310.43 32.36 o -6 7 2 29.08 35.39 11.12 o -5 7 2 223.94 230.03 25.91 o -4 7 2 1897.11 1949.43 46.47 o -3 7 2 164.99 225.32 22.94 o -2 7 2 142.12 133.18 4.78 o -1 7 2 1384.02 1298.85 34.70 o 0 7 2 4321.95 4521.77 50.42 o 1 7 2 64.27 44.00 6.05 o 2 7 2 0.93 26.02 11.39 o 3 7 2 1358.63 1372.74 24.77 o 4 7 2 698.57 672.99 51.05 o 5 7 2 135.51 118.71 12.44 o 6 7 2 14.14 85.65 7.30 o -6 8 2 1352.82 1413.18 30.07 o -5 8 2 656.33 547.97 26.10 o -4 8 2 35.63 38.15 5.46 o -3 8 2 40.41 53.90 7.70 o -2 8 2 1791.12 1675.38 29.55 o -1 8 2 3196.74 3310.04 145.81 o 0 8 2 50.01 48.93 7.59 o 1 8 2 97.16 104.03 9.50 o 2 8 2 1216.08 1242.31 18.36 o 3 8 2 1748.87 1788.58 37.28 o 4 8 2 112.63 123.31 28.27 o 5 8 2 13.50 7.29 18.77 o -6 9 2 62.05 48.27 9.17 o -5 9 2 618.25 569.69 9.50 o -4 9 2 166.65 136.08 9.03 o -3 9 2 2449.04 2500.64 31.28 o -2 9 2 316.86 287.48 8.00 o -1 9 2 451.64 400.49 37.39 o 0 9 2 187.52 167.35 6.96 o 1 9 2 1886.94 1859.94 25.26 o 2 9 2 708.90 720.31 23.76 o 3 9 2 349.27 292.70 19.32 o 4 9 2 8.00 18.08 10.08 o 5 9 2 355.62 322.41 11.39 o -5 10 2 1055.60 916.62 26.83 o -4 10 2 387.58 396.46 22.20 o -3 10 2 7022.73 7051.04 119.86 o -2 10 2 860.96 829.04 32.35 o -1 10 2 7673.22 7419.80 261.64 o 0 10 2 55.35 56.76 8.82 o 1 10 2 12906.80 13402.28 70.08 o 2 10 2 391.68 445.31 11.30 o 3 10 2 3928.15 3978.76 34.06 o 4 10 2 44.75 74.20 11.85 o 5 10 2 1879.64 1751.64 54.33 o -5 11 2 54.82 41.41 7.64 o -4 11 2 19.06 26.93 7.21 o -3 11 2 129.13 89.95 6.62 o -2 11 2 508.37 479.06 22.26 o -1 11 2 834.00 772.17 35.17 o 0 11 2 140.41 115.32 16.31 o 1 11 2 8.77 17.29 8.95 o 2 11 2 589.59 652.61 56.45 o 3 11 2 960.81 1003.94 13.16 o 4 11 2 38.12 37.93 9.66 o -4 12 2 1562.12 1272.38 28.05 o -3 12 2 7.31 110.69 10.04 o -2 12 2 34.48 31.75 7.22 o -1 12 2 7.81 28.49 9.15 o 0 12 2 1557.28 1527.75 26.95 o 1 12 2 16.35 27.85 6.54 o 2 12 2 322.46 286.90 18.90 o 3 12 2 43.53 62.39 9.33 o 4 12 2 235.97 152.21 10.57 o -3 13 2 90.66 58.40 6.58 o -2 13 2 680.55 689.29 13.05 o -1 13 2 280.72 269.20 11.91 o 0 13 2 270.55 258.62 17.20 o 1 13 2 135.01 62.84 14.65 o 2 13 2 117.97 81.74 7.65 o 3 13 2 205.07 139.80 21.15 o -2 14 2 3723.26 3372.86 94.83 o -1 14 2 364.50 251.67 26.12 o 0 14 2 1932.54 1951.70 150.58 o 1 14 2 1004.30 796.60 21.17 o 2 14 2 2413.52 2370.23 36.40 o -7 0 3 1026.32 992.76 25.64 o -5 0 3 899.29 794.59 40.82 o -3 0 3 8029.11 8133.50 189.09 o -1 0 3 1561.11 1331.84 142.45 o 1 0 3 2622.90 2114.27 20.89 o 3 0 3 4198.21 4001.52 98.06 o 5 0 3 998.99 976.10 50.79 o -7 1 3 566.23 572.66 34.23 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