#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:21:39 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181010 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/90/2209087.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_2209087_Fobs loop_ _publ_author_name 'Swain, Diptikanta' 'Guru Row, T. N.' _publ_section_title ; Rb~2~Mn~2~(SO~4~)~3~, a new member of the langbeinite family ; _journal_coeditor_code BR2007 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m138 _journal_page_last m139 _journal_volume 62 _journal_year 2006 _space_group_IT_number 198 _symmetry_space_group_name_Hall 'P 2ac 2ab 3' _symmetry_space_group_name_H-M 'P 21 3' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 10.2140 _cell_length_b 10.2140 _cell_length_c 10.2140 _exptl_crystal_F_000 1072.00 _reflns_d_resolution_high 0.7430 _cod_data_source_file br2007Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' rb2mn2_m in P 21 3' _shelx_refln_list_code 4 _shelx_f_calc_maximum 272.53 _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, z+1/2' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' 'y, z, x' '-y+1/2, -z, x+1/2' 'y+1/2, -z+1/2, -x' '-y, z+1/2, -x+1/2' 'z, x, y' '-z, x+1/2, -y+1/2' '-z+1/2, -x, y+1/2' 'z+1/2, -x+1/2, -y' 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 0 1 1 28.47 81.70 3.67 o 0 0 2 64.02 82.47 4.15 o 1 0 2 25.99 63.22 3.31 o -1 1 2 3322.97 3617.66 75.16 o 0 1 2 64.26 109.95 3.40 o -2 2 2 1259.45 1459.00 47.22 o 0 2 2 4528.04 4352.94 75.00 o 1 2 2 591.47 617.28 12.55 o 2 2 2 978.65 1200.07 52.23 o 1 0 3 74272.34 75030.60 1310.33 o 2 0 3 2027.14 1962.75 37.44 o -2 1 3 32738.61 31802.39 572.00 o -1 1 3 12032.74 12002.81 214.08 o 0 1 3 70789.24 69287.75 1422.38 o 1 1 3 11464.81 11543.96 199.69 o 2 1 3 34683.77 33863.94 575.85 o -2 2 3 4464.33 4427.61 77.78 o -1 2 3 18889.63 18540.88 316.95 o 0 2 3 18376.56 18247.30 301.31 o 1 2 3 20288.21 20045.99 329.15 o 2 2 3 4930.08 4865.20 82.80 o -3 3 3 2944.86 3193.50 106.05 o -2 3 3 7827.31 8322.33 143.73 o -1 3 3 5172.52 5198.12 82.91 o 0 3 3 75.64 134.70 6.21 o 1 3 3 4608.51 4622.07 82.16 o 2 3 3 8273.92 8974.09 152.82 o 3 3 3 4101.62 4220.44 130.54 o 0 0 4 615.20 725.57 19.82 o 1 0 4 9976.83 10890.10 191.81 o 2 0 4 3151.32 2820.48 51.43 o 3 0 4 3836.01 4213.09 76.02 o -3 1 4 17218.08 17500.44 294.63 o -2 1 4 4630.41 4720.98 77.11 o -1 1 4 105.76 189.15 6.22 o 0 1 4 4789.19 4631.17 77.84 o 1 1 4 50.58 129.81 9.39 o 2 1 4 3566.89 3700.96 84.36 o 3 1 4 17969.52 18157.03 312.78 o -3 2 4 13008.11 13028.80 213.08 o -2 2 4 28542.33 28505.85 469.93 o 0 2 4 628.86 780.38 15.09 o 1 2 4 144.09 116.87 4.88 o 2 2 4 28600.57 28522.86 483.29 o 3 2 4 9779.17 10029.58 225.03 o -3 3 4 717.68 751.54 16.57 o -2 3 4 914.41 926.28 21.63 o -1 3 4 20333.93 20203.28 342.28 o 0 3 4 1736.70 1763.96 31.26 o 1 3 4 20156.48 19995.39 322.87 o 2 3 4 1292.35 1281.25 30.44 o 3 3 4 851.42 874.70 17.47 o -4 4 4 29848.02 31232.73 917.30 o -3 4 4 2585.94 2602.86 49.24 o -2 4 4 576.80 562.67 13.37 o -1 4 4 12889.61 13034.50 239.15 o 0 4 4 974.50 1010.99 19.42 o 1 4 4 13895.50 14085.60 225.73 o 2 4 4 683.78 660.03 13.34 o 3 4 4 2730.58 2740.01 48.16 o 4 4 4 32690.51 33337.39 926.21 o 1 0 5 6251.69 6392.53 113.92 o 2 0 5 1775.05 1875.72 34.36 o 3 0 5 747.03 806.83 17.24 o 4 0 5 5295.10 5207.62 93.61 o -4 1 5 6003.44 5853.06 101.85 o -3 1 5 2105.64 2061.67 37.88 o -2 1 5 603.39 549.83 12.87 o 0 1 5 6540.97 6385.38 106.85 o 1 1 5 469.89 477.72 10.78 o 2 1 5 686.78 614.94 13.44 o 3 1 5 1977.63 1942.46 37.61 o 4 1 5 6955.36 6785.71 124.19 o -4 2 5 5327.90 5372.61 86.78 o -3 2 5 15260.24 15137.74 245.59 o -2 2 5 112.81 130.03 5.78 o 0 2 5 5189.67 5795.40 97.33 o 1 2 5 1353.00 1320.43 25.00 o 2 2 5 23.20 73.64 6.78 o 3 2 5 14045.20 14278.53 266.95 o 4 2 5 4612.43 4749.27 97.87 o -4 3 5 2495.66 2593.45 50.81 o -3 3 5 2921.45 2995.00 75.74 o -2 3 5 17525.20 17330.04 301.99 o -1 3 5 280.15 301.59 8.18 o 0 3 5 6422.18 6475.54 108.69 o 1 3 5 245.83 266.49 8.20 o 2 3 5 17843.25 18113.84 293.34 o 3 3 5 4087.20 4004.28 84.02 o 4 3 5 2848.13 2917.38 52.93 o -4 4 5 2021.71 2046.87 41.80 o -3 4 5 2362.51 2385.52 46.76 o -2 4 5 5587.29 5621.05 94.21 o -1 4 5 15569.35 15282.04 263.36 o 0 4 5 7407.48 7263.81 121.75 o 1 4 5 16747.67 16583.69 272.11 o 2 4 5 4688.60 4876.91 88.00 o 3 4 5 2435.58 2456.45 44.07 o 4 4 5 2192.42 2221.45 40.75 o -5 5 5 20214.34 21244.00 682.65 o -4 5 5 2156.65 2157.65 42.68 o -3 5 5 4227.76 4238.24 76.58 o -2 5 5 5405.12 5312.18 101.72 o -1 5 5 420.97 398.23 11.42 o 0 5 5 2716.80 2641.01 51.03 o 1 5 5 554.75 523.81 13.98 o 2 5 5 5240.28 5223.39 98.11 o 3 5 5 3268.97 3296.51 72.99 o 4 5 5 1863.31 1821.28 40.67 o 5 5 5 16800.16 17290.03 674.07 o 0 0 6 3525.13 3297.44 79.76 o 1 0 6 12837.72 13106.66 231.16 o 2 0 6 17162.39 17525.10 308.41 o 3 0 6 10106.61 9877.75 175.21 o 4 0 6 3976.51 4159.02 78.30 o 5 0 6 372.24 387.67 12.04 o -5 1 6 3938.25 3869.77 80.34 o -4 1 6 271.61 268.24 9.35 o -3 1 6 15448.93 15296.74 281.22 o -2 1 6 1812.55 1870.28 34.41 o -1 1 6 19662.66 19826.43 323.55 o 0 1 6 10083.34 9636.42 165.27 o 1 1 6 18791.70 19128.12 341.11 o 2 1 6 1636.98 1714.84 33.02 o 3 1 6 17905.99 17958.02 301.88 o 4 1 6 332.93 328.85 11.28 o 5 1 6 4486.89 4386.33 80.97 o -5 2 6 1095.74 1083.17 26.58 o -4 2 6 6552.38 6369.03 117.51 o -3 2 6 2999.69 3006.79 55.59 o -2 2 6 2054.72 2003.04 36.19 o -1 2 6 11009.30 11032.54 193.53 o 0 2 6 15908.77 15693.06 260.19 o 1 2 6 11385.70 11542.29 193.63 o 2 2 6 1789.39 1768.90 35.79 o 3 2 6 3011.31 2988.82 59.33 o 4 2 6 4832.62 4730.50 126.67 o 5 2 6 1066.01 1059.38 23.64 o -5 3 6 6797.33 6848.47 126.89 o -4 3 6 3844.99 3892.06 81.76 o -3 3 6 2620.91 2649.57 51.85 o -2 3 6 6568.11 6480.36 113.59 o -1 3 6 3120.91 3132.32 61.34 o 0 3 6 15704.88 16370.88 271.28 o 1 3 6 3564.47 3588.58 61.64 o 2 3 6 5718.83 5765.48 109.05 o 3 3 6 2660.50 2725.48 53.71 o 4 3 6 4975.03 5001.63 92.34 o 5 3 6 5865.27 5879.10 117.08 o -5 4 6 1318.55 1360.61 33.10 o -4 4 6 588.48 592.54 17.40 o -3 4 6 1118.35 1108.99 23.02 o -2 4 6 6208.87 6267.08 113.91 o 0 4 6 1971.36 2033.08 39.99 o 1 4 6 262.13 254.40 9.85 o 2 4 6 5430.52 5547.65 113.10 o 3 4 6 865.08 883.52 22.62 o 4 4 6 726.04 726.41 17.52 o 5 4 6 1444.55 1460.32 32.16 o -5 5 6 4114.18 4124.27 85.75 o -4 5 6 20.74 47.65 9.10 o -3 5 6 812.04 820.24 20.75 o -2 5 6 6042.75 5465.12 319.63 o -1 5 6 7314.52 7296.07 142.33 o 0 5 6 1202.00 1203.25 26.71 o 1 5 6 7580.23 7584.34 142.35 o 2 5 6 4157.40 4145.80 89.55 o 3 5 6 774.31 826.13 21.16 o 4 5 6 66.76 73.78 9.15 o 5 5 6 3607.64 3576.14 81.84 o -6 6 6 4093.23 4350.12 184.40 o -5 6 6 2071.47 2104.05 46.04 o -4 6 6 6911.84 7107.42 158.09 o -3 6 6 404.54 410.26 15.22 o -2 6 6 700.17 711.79 19.92 o -1 6 6 1612.33 1605.76 36.29 o 0 6 6 7501.50 7627.66 151.60 o 1 6 6 1704.16 1666.55 34.88 o 2 6 6 816.46 831.05 20.43 o 3 6 6 559.35 575.94 15.93 o 4 6 6 8101.16 8201.24 158.70 o 5 6 6 1563.44 1574.44 41.34 o 6 6 6 4229.88 4290.56 159.44 o 1 0 7 902.20 902.12 19.34 o 2 0 7 3605.46 3476.89 63.85 o 3 0 7 837.59 822.72 19.10 o 4 0 7 3850.03 3927.94 74.37 o 5 0 7 5785.02 5859.29 113.17 o 6 0 7 5302.15 5269.53 110.71 o -6 1 7 130.41 144.99 10.40 o -5 1 7 779.42 755.02 19.14 o -4 1 7 2127.32 2073.04 43.19 o -3 1 7 10443.69 10406.15 173.94 o -2 1 7 11777.84 11665.33 208.46 o -1 1 7 606.51 611.27 13.93 o 0 1 7 387.19 381.23 11.83 o 1 1 7 552.78 567.41 15.19 o 2 1 7 12629.18 12786.24 230.54 o 3 1 7 8925.07 9038.43 184.63 o 4 1 7 2696.18 2616.25 53.17 o 6 1 7 183.70 193.58 10.71 o -6 2 7 1470.54 1469.78 36.11 o -5 2 7 8392.84 8243.05 161.00 o -4 2 7 12188.75 12171.71 235.89 o -3 2 7 2233.10 2148.28 41.19 o -2 2 7 2522.67 2455.06 51.16 o -1 2 7 4202.20 4218.18 73.49 o 0 2 7 8518.90 8456.90 155.43 o 1 2 7 3504.69 3536.09 72.70 o 2 2 7 3163.25 3114.15 55.32 o 3 2 7 2221.48 2157.12 44.10 o 4 2 7 12816.29 12774.82 235.97 o 5 2 7 8559.34 8623.48 161.27 o 6 2 7 1786.25 1801.97 36.83 o -6 3 7 3105.15 3077.64 74.45 o -5 3 7 2322.07 2265.55 54.19 o -4 3 7 1745.25 1733.70 37.98 o -3 3 7 6832.81 6933.46 136.74 o -2 3 7 275.28 269.18 9.65 o -1 3 7 2095.12 2003.86 43.29 o 0 3 7 15484.77 15464.02 291.37 o 1 3 7 2535.32 2459.02 45.36 o 2 3 7 155.32 173.19 9.48 o 3 3 7 7257.49 7318.28 131.66 o 4 3 7 2159.76 2104.83 40.05 o 5 3 7 3033.74 2956.07 55.18 o 6 3 7 3498.47 3514.84 68.92 o -6 4 7 1494.06 1489.08 35.94 o -5 4 7 3056.71 3146.67 66.85 o -4 4 7 5.35 15.48 8.28 o -3 4 7 12725.60 12853.26 287.03 o -2 4 7 93.20 95.19 8.43 o -1 4 7 106.34 118.16 8.73 o 0 4 7 4758.87 4690.53 98.46 o 1 4 7 158.65 153.75 10.25 o 2 4 7 48.63 73.24 8.98 o 3 4 7 15027.26 15299.36 277.69 o 4 4 7 1.39 13.12 8.80 o 5 4 7 3312.50 3319.36 72.75 o 6 4 7 1384.25 1389.92 36.09 o -6 5 7 6300.75 6491.45 177.79 o -5 5 7 2320.66 2363.50 54.65 o -4 5 7 1136.09 1142.60 33.37 o -3 5 7 2497.83 2481.01 56.09 o -2 5 7 7483.49 7386.20 156.84 o -1 5 7 3352.21 3292.99 73.43 o 0 5 7 844.84 819.61 22.00 o 1 5 7 4044.28 4016.57 84.99 o 2 5 7 7831.75 7785.46 164.24 o 3 5 7 2389.57 2386.73 51.47 o 4 5 7 1621.96 1613.37 33.59 o 5 5 7 2318.68 2330.63 54.82 o 6 5 7 7236.00 7299.54 145.47 o -6 6 7 239.48 244.56 15.99 o -5 6 7 721.78 748.71 25.87 o -4 6 7 2198.51 2248.88 162.88 o -3 6 7 438.07 447.20 14.50 o -2 6 7 2538.58 2499.23 53.17 o -1 6 7 2539.31 2514.32 48.59 o 0 6 7 2835.75 2820.29 64.35 o 1 6 7 1784.13 1776.82 65.02 o 2 6 7 2292.54 2266.17 55.31 o 3 6 7 329.65 336.10 13.76 o 4 6 7 3285.62 3296.89 82.24 o 5 6 7 1077.08 1120.23 26.71 o 6 6 7 109.29 120.03 11.60 o -7 7 7 1450.51 1503.99 84.27 o -6 7 7 589.80 609.12 24.37 o -5 7 7 336.74 339.06 16.73 o -4 7 7 28.43 46.41 10.43 o -3 7 7 1480.79 1474.02 34.51 o -2 7 7 1115.04 1063.95 26.89 o -1 7 7 2557.69 2462.73 57.63 o 0 7 7 1195.38 1155.31 30.16 o 1 7 7 2941.44 2852.49 67.44 o 2 7 7 1208.97 1168.22 31.02 o 3 7 7 1232.00 1203.85 33.65 o 4 7 7 52.32 60.18 10.99 o 5 7 7 260.46 239.00 13.39 o 6 7 7 723.17 734.39 21.20 o 7 7 7 1342.95 1345.68 59.57 o 0 0 8 5648.96 5339.53 146.13 o 1 0 8 667.41 673.54 17.30 o 2 0 8 2120.00 2027.69 43.59 o 3 0 8 522.10 509.29 14.22 o 4 0 8 224.16 226.95 10.71 o 5 0 8 1026.17 1032.96 25.33 o 6 0 8 3818.59 3774.43 81.04 o 7 0 8 1072.89 1067.59 28.93 o -7 1 8 5147.63 5152.59 112.65 o -6 1 8 4856.51 4913.47 95.55 o -5 1 8 3643.51 3669.04 73.79 o -4 1 8 6209.23 6171.33 103.66 o -3 1 8 5927.46 5628.56 96.43 o -2 1 8 699.35 669.01 17.52 o -1 1 8 897.67 831.00 19.09 o 0 1 8 346.33 322.69 10.91 o 1 1 8 727.63 693.39 19.35 o 2 1 8 613.10 596.84 18.20 o 3 1 8 4670.65 4588.35 98.88 o 4 1 8 4731.42 4833.31 106.13 o 5 1 8 4108.94 4128.98 77.05 o 6 1 8 4020.23 4013.25 98.64 o 7 1 8 5083.86 5052.98 118.03 o -7 2 8 1425.25 1431.29 31.65 o -6 2 8 3733.07 3717.19 80.79 o -5 2 8 1545.10 1519.83 34.40 o -4 2 8 2835.43 2721.88 47.47 o -3 2 8 414.22 394.28 13.00 o -2 2 8 9397.87 9297.55 190.94 o -1 2 8 3044.48 2807.02 55.29 o 0 2 8 3801.21 3598.05 73.72 o 1 2 8 2626.81 2450.99 54.86 o 2 2 8 10683.63 10837.48 191.92 o 3 2 8 416.91 402.49 13.13 o 4 2 8 2021.99 1989.68 52.12 o 5 2 8 1717.84 1684.96 36.17 o 6 2 8 4267.96 4206.26 84.61 o 7 2 8 1147.13 1186.06 37.45 o -7 3 8 513.10 477.49 17.96 o -6 3 8 3593.35 3648.72 71.94 o -5 3 8 2098.96 2077.81 44.71 o -4 3 8 31.73 46.09 9.23 o -3 3 8 669.36 656.58 16.23 o -2 3 8 470.65 429.13 15.51 o -1 3 8 3887.78 3881.61 75.97 o 0 3 8 585.29 591.04 17.64 o 1 3 8 2954.07 2935.46 68.55 o 2 3 8 566.82 536.41 14.78 o 3 3 8 454.42 452.25 16.02 o 4 3 8 133.75 147.53 9.90 o 5 3 8 1825.62 1829.45 42.25 o 6 3 8 2653.48 2634.21 70.19 o 7 3 8 656.21 621.24 22.65 o -7 4 8 612.55 617.20 22.23 o -6 4 8 1036.20 1041.91 29.51 o -5 4 8 5824.32 5770.92 172.72 o -4 4 8 935.44 912.04 26.06 o -3 4 8 8365.64 8547.97 163.50 o -2 4 8 3608.93 3591.66 82.87 o 0 4 8 438.65 429.95 16.53 o 1 4 8 341.47 335.97 15.79 o 2 4 8 3837.39 3830.34 83.15 o 3 4 8 6939.03 7130.49 169.41 o 4 4 8 1039.33 1034.98 25.67 o 5 4 8 4202.60 4225.77 101.86 o 6 4 8 1243.59 1239.91 30.61 o 7 4 8 782.44 772.40 22.16 o -7 5 8 572.83 574.09 25.03 o -6 5 8 2493.78 2538.69 64.41 o -4 5 8 2842.74 2875.09 65.74 o -3 5 8 1097.99 1092.81 28.04 o -2 5 8 3507.01 3403.47 73.33 o -1 5 8 5875.89 5927.95 145.78 o 0 5 8 8751.74 8629.30 206.07 o 1 5 8 6860.83 6874.39 146.67 o 2 5 8 3090.99 3035.39 76.25 o 3 5 8 1184.54 1156.52 29.68 o 4 5 8 2546.53 2580.53 59.59 o 5 5 8 443.81 445.06 17.20 o 6 5 8 2164.54 2173.01 52.14 o 7 5 8 852.32 854.17 22.32 o -7 6 8 3468.17 3521.67 95.55 o -6 6 8 2340.38 2423.19 73.17 o -5 6 8 1563.36 1574.97 39.90 o -4 6 8 2643.69 2582.86 62.54 o -3 6 8 1495.54 1442.99 41.12 o -2 6 8 1318.15 1290.58 32.13 o -1 6 8 718.14 713.21 24.00 o 0 6 8 1790.36 1675.60 45.42 o 1 6 8 1073.69 1030.03 40.35 o 2 6 8 1176.86 1172.01 33.41 o 3 6 8 1825.33 1791.93 42.14 o 4 6 8 1992.03 1994.22 52.14 o 5 6 8 1464.11 1476.85 40.23 o 6 6 8 2475.69 2556.66 56.35 o 7 6 8 3158.55 3229.51 72.80 o -7 7 8 58.95 57.97 14.48 o -6 7 8 365.43 390.08 19.49 o -5 7 8 2007.24 2123.34 53.25 o -4 7 8 3517.98 3612.52 75.38 o -3 7 8 6394.42 6515.85 147.28 o -2 7 8 1233.82 1229.04 33.64 o -1 7 8 40.55 36.45 11.33 o 0 7 8 717.01 634.14 22.39 o 1 7 8 52.70 52.62 11.35 o 2 7 8 1430.00 1421.05 35.96 o 3 7 8 6196.33 6294.64 146.78 o 4 7 8 2909.37 2931.85 82.47 o 5 7 8 1779.76 1875.47 50.27 o 6 7 8 309.55 323.05 15.14 o 7 7 8 112.42 128.07 12.32 o -7 8 8 4.53 26.24 18.08 o -6 8 8 522.51 514.58 31.87 o -5 8 8 36.90 50.69 13.30 o -4 8 8 1889.59 1967.57 47.06 o -3 8 8 954.67 937.26 27.41 o -2 8 8 1337.80 1303.32 35.54 o -1 8 8 1637.05 1604.57 46.84 o 0 8 8 5431.57 5384.65 131.40 o 1 8 8 1878.97 1855.29 45.19 o 2 8 8 1299.41 1298.98 37.57 o 3 8 8 900.30 876.39 28.80 o 4 8 8 1881.18 1918.15 55.55 o 5 8 8 120.48 128.42 12.56 o 6 8 8 304.67 321.58 16.09 o 7 8 8 42.68 65.07 14.69 o 1 0 9 1479.51 1479.95 33.44 o 2 0 9 139.77 125.83 9.71 o 3 0 9 600.65 618.94 18.69 o 4 0 9 3092.36 3004.60 65.52 o 5 0 9 10277.09 10406.00 214.26 o 6 0 9 155.55 167.90 12.13 o 7 0 9 309.12 284.55 14.62 o 8 0 9 804.68 811.48 25.70 o -8 1 9 1517.59 1470.13 38.69 o -7 1 9 1661.25 1652.44 38.36 o -6 1 9 911.38 879.42 26.97 o -5 1 9 1065.00 1069.51 27.15 o -4 1 9 5185.43 5084.23 121.28 o -3 1 9 2757.72 2647.37 54.43 o -2 1 9 2911.89 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