#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2214416.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_2214416_Fobs loop_ _publ_author_name 'Boujelben, Mohamed' 'Toumi, Mohamed' 'Mhiri, Tahar' _publ_section_title ; Langbeinite-type Rb~2~Ca~2~(SO~4~)~3~ ; _journal_coeditor_code WM2116 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first i157 _journal_volume 63 _journal_year 2007 _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 10.5530 _cell_length_b 10.5530 _cell_length_c 10.5530 _exptl_crystal_F_000 261.00 _reflns_d_resolution_high 0.7131 _[local]_cod_data_source_file wm2116Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Rb2Ca2(SO4)3' _shelx_refln_list_code 4 _shelx_f_calc_maximum 271.01 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'z, x, y' 'y, z, x' '-y+1/2, -z, x+1/2' 'z+1/2, -x+1/2, -y' '-y, z+1/2, -x+1/2' '-z+1/2, -x, y+1/2' '-z, x+1/2, -y+1/2' 'y+1/2, -z+1/2, -x' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' 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 -1 1 1 1502.80 1134.37 86.85 o 0 1 1 40.81 95.99 49.99 o 1 1 1 2333.69 2298.86 105.75 o 0 0 2 63.98 -65.70 207.81 o 1 0 2 649.63 395.61 109.00 o -1 1 2 1123.92 1552.26 114.98 o 0 1 2 72.14 165.83 79.64 o -2 2 2 544.21 716.42 132.57 o -1 2 2 845.95 793.42 121.58 o 0 2 2 3035.11 3003.16 100.48 o 1 2 2 1526.29 1503.96 124.05 o 2 2 2 675.51 525.02 131.28 o 1 0 3 66860.30 68021.31 1769.91 o 2 0 3 19252.31 19831.80 365.47 o -2 1 3 17450.04 17283.58 285.63 o -1 1 3 8239.47 7649.70 200.73 o 0 1 3 73446.11 72587.22 694.18 o 1 1 3 8865.55 9004.67 207.56 o 2 1 3 16065.43 16126.55 278.76 o -2 2 3 4704.22 4400.51 191.89 o -1 2 3 28645.46 27449.08 297.05 o 0 2 3 382.92 158.22 97.19 o 1 2 3 26715.13 27142.69 294.11 o 2 2 3 4138.87 4575.64 186.59 o -3 3 3 4006.18 4669.37 206.34 o -2 3 3 9962.64 10582.51 233.81 o -1 3 3 5140.86 4655.91 181.07 o 0 3 3 5.97 -291.47 291.47 o 1 3 3 5703.72 5255.59 187.90 o 2 3 3 9974.89 10042.29 229.86 o 3 3 3 2355.73 2119.31 184.04 o 0 0 4 1414.76 1547.31 106.61 o 1 0 4 5095.74 5068.20 182.06 o 2 0 4 482.51 226.08 377.55 o 3 0 4 2396.10 2816.13 314.58 o -3 1 4 19869.10 19484.35 360.30 o -2 1 4 60.49 -173.90 173.90 o -1 1 4 68.81 -124.38 155.60 o 0 1 4 13506.19 14866.08 333.57 o 1 1 4 119.22 -119.10 155.23 o 2 1 4 81.46 -176.98 176.98 o 3 1 4 19702.53 20064.99 360.57 o -3 2 4 1042.53 813.65 152.15 o -2 2 4 24003.83 24438.43 329.43 o -1 2 4 4129.56 4037.45 180.45 o 0 2 4 2454.22 2237.83 112.95 o 1 2 4 5065.77 5391.15 189.21 o 2 2 4 24671.59 24794.58 330.25 o 3 2 4 673.76 913.97 146.60 o -3 3 4 496.12 83.20 179.20 o -2 3 4 7413.23 7021.44 220.39 o -1 3 4 17108.32 17368.21 277.88 o 0 3 4 1170.05 1300.99 135.62 o 1 3 4 16294.04 16682.58 268.13 o 2 3 4 10147.66 10047.67 243.32 o 3 3 4 415.14 588.39 140.75 o -3 4 4 2500.01 2161.49 166.43 o -2 4 4 553.46 584.74 136.32 o -1 4 4 9367.81 9216.57 241.20 o 0 4 4 11.17 -182.87 402.09 o 1 4 4 8572.10 8488.52 226.71 o 2 4 4 472.13 623.17 132.43 o 3 4 4 2447.53 2305.68 172.60 o 4 4 4 25931.25 25198.02 423.81 o 1 0 5 6389.76 6684.16 159.80 o 2 0 5 3051.47 3696.37 343.15 o 3 0 5 4963.21 6047.12 479.70 o -4 1 5 13037.60 13549.89 380.03 o -3 1 5 437.94 560.42 169.19 o -1 1 5 228.79 447.44 127.85 o 0 1 5 6054.28 7010.36 341.31 o 1 1 5 578.80 434.92 127.58 o 2 1 5 296.36 563.39 138.00 o 4 1 5 11979.10 12485.82 369.97 o -4 2 5 4352.78 4631.32 308.72 o -3 2 5 17154.84 16059.64 348.78 o -2 2 5 22.60 198.48 166.08 o -1 2 5 1037.67 1121.79 132.84 o 0 2 5 1216.28 1180.60 124.06 o 1 2 5 903.33 790.69 126.66 o 2 2 5 172.52 199.89 132.92 o 3 2 5 16560.78 17077.96 343.91 o 4 2 5 5186.53 5980.14 282.35 o -4 3 5 1343.20 1126.79 187.49 o -3 3 5 4232.70 4805.20 234.30 o -2 3 5 11434.23 11116.95 271.77 o -1 3 5 1458.40 1530.43 139.36 o 0 3 5 776.70 965.80 88.22 o 1 3 5 1542.27 1419.26 136.79 o 2 3 5 12602.40 12795.14 287.76 o 3 3 5 2893.87 2892.47 213.98 o 4 3 5 1308.51 1590.63 187.15 o -4 4 5 1803.08 1714.20 187.42 o -3 4 5 1391.73 1152.84 168.43 o -2 4 5 2811.85 2748.94 197.77 o -1 4 5 4968.36 4304.07 212.95 o 0 4 5 7159.87 7849.09 552.15 o 1 4 5 4357.68 4480.58 207.70 o 2 4 5 3377.88 3474.16 239.38 o 3 4 5 1087.33 1127.41 158.86 o 4 4 5 1649.89 1694.81 193.50 o -5 5 5 13872.37 13179.71 400.58 o -4 5 5 1354.08 1050.19 189.08 o -3 5 5 3041.25 3055.47 229.14 o -2 5 5 4362.74 4176.33 270.19 o -1 5 5 212.11 427.53 144.24 o 0 5 5 1769.47 1790.03 107.40 o 1 5 5 144.92 150.03 170.05 o 2 5 5 4840.71 4800.27 235.96 o 3 5 5 4023.93 4098.68 280.64 o 4 5 5 1499.49 1528.59 187.27 o 5 5 5 17036.25 17126.58 429.12 o 0 0 6 2239.57 2182.45 108.57 o 1 0 6 5223.50 5322.68 188.35 o 2 0 6 14729.96 15928.36 1158.73 o 3 0 6 13092.89 14315.14 664.10 o 4 0 6 2345.83 2636.19 274.19 o 5 0 6 1838.85 1946.87 454.18 o -5 1 6 6324.26 6882.83 428.52 o -4 1 6 517.65 621.22 217.10 o -3 1 6 3756.94 3340.25 245.76 o -2 1 6 9497.04 9670.37 282.62 o -1 1 6 16156.42 16484.22 317.22 o 0 1 6 9413.98 9501.11 174.45 o 1 1 6 17139.04 17300.99 318.78 o 2 1 6 9078.96 9126.77 283.55 o 3 1 6 3265.05 3554.94 256.88 o 4 1 6 365.35 284.06 257.70 o 5 1 6 5947.15 7119.97 425.85 o -5 2 6 3227.76 3730.33 293.37 o -4 2 6 6170.12 6625.44 312.65 o -3 2 6 4673.29 4211.35 297.35 o -2 2 6 904.19 715.17 155.60 o -1 2 6 726.73 736.81 141.27 o 0 2 6 18170.13 18351.05 359.06 o 1 2 6 964.96 877.47 142.17 o 2 2 6 1055.92 1101.52 153.33 o 3 2 6 5352.02 5326.70 306.09 o 4 2 6 7116.23 7223.42 327.51 o 5 2 6 4622.43 4503.59 319.88 o -5 3 6 555.78 646.40 213.42 o -4 3 6 882.01 638.22 193.58 o -3 3 6 3076.95 3238.21 225.47 o -2 3 6 1645.62 1623.94 163.71 o -1 3 6 13764.63 13255.93 301.76 o 0 3 6 7486.98 7329.86 170.59 o 1 3 6 11725.34 11578.34 282.52 o 2 3 6 1583.86 1602.06 165.48 o 3 3 6 3510.08 3590.79 264.45 o 4 3 6 995.16 1277.16 194.86 o 5 3 6 922.89 1030.46 216.28 o -5 4 6 47.38 192.02 269.67 o -4 4 6 550.73 816.26 188.45 o -3 4 6 5814.01 5119.13 318.77 o -2 4 6 5827.82 5968.18 258.66 o -1 4 6 88.42 240.82 181.33 o 0 4 6 4893.26 4744.91 161.01 o 1 4 6 72.93 67.51 177.78 o 2 4 6 7544.11 7225.05 267.94 o 3 4 6 4638.57 4891.36 299.12 o 4 4 6 415.94 367.34 234.29 o 5 4 6 39.25 67.60 249.90 o -5 5 6 4423.98 3766.84 277.78 o -3 5 6 6293.80 5674.40 328.77 o -2 5 6 1537.17 1234.65 177.68 o -1 5 6 5190.77 5100.07 249.96 o 0 5 6 177.65 -31.68 273.67 o 1 5 6 4561.53 4514.73 273.18 o 2 5 6 1697.42 1876.45 178.58 o 3 5 6 7096.61 7561.83 292.90 o 5 5 6 5075.83 5422.61 360.81 o -6 6 6 2610.94 3109.75 248.81 o -5 6 6 1288.40 1068.67 207.58 o -4 6 6 5784.03 4990.04 350.46 o -3 6 6 629.25 579.85 183.72 o -2 6 6 558.59 781.14 175.65 o -1 6 6 1630.04 1516.06 179.59 o 0 6 6 5329.23 5277.40 558.91 o 1 6 6 1542.77 1153.61 172.82 o 2 6 6 442.73 556.88 170.19 o 3 6 6 368.68 -62.45 224.90 o 4 6 6 4946.01 4530.57 338.34 o 5 6 6 1765.20 1234.25 216.77 o 6 6 6 2524.28 2238.37 245.93 o 1 0 7 14.97 -135.78 135.78 o 2 0 7 4898.50 5357.37 504.19 o 3 0 7 9874.75 10821.15 272.07 o 4 0 7 3638.59 3626.19 519.09 o 5 0 7 2625.90 2571.84 218.55 o 6 0 7 2347.52 2656.61 215.99 o -6 1 7 1167.96 1405.80 293.49 o -5 1 7 3426.71 3216.47 289.52 o -4 1 7 6.18 -274.52 274.52 o -3 1 7 1942.13 1947.55 209.03 o -2 1 7 6008.64 5958.35 282.38 o -1 1 7 1547.12 1660.73 170.25 o 0 1 7 129.52 10.06 277.51 o 1 1 7 1403.64 1340.96 160.53 o 2 1 7 6684.69 7489.10 285.78 o 3 1 7 1624.74 1680.33 204.28 o 4 1 7 3.91 4.18 256.74 o 5 1 7 2672.08 2982.10 285.75 o 6 1 7 1832.19 2267.49 301.19 o -6 2 7 1793.58 2034.45 270.16 o -5 2 7 5934.69 5951.16 422.09 o -4 2 7 3.18 -216.18 253.82 o -3 2 7 250.96 326.76 233.94 o -2 2 7 1763.95 1495.27 183.83 o -1 2 7 13247.60 11817.62 321.55 o 0 2 7 4542.65 4517.62 171.97 o 1 2 7 12429.42 13256.16 312.99 o 2 2 7 1292.04 917.75 169.18 o 3 2 7 157.25 -18.80 220.50 o 4 2 7 7.97 154.20 199.62 o 5 2 7 5687.26 6946.17 430.61 o 6 2 7 2202.74 1991.58 291.11 o -6 3 7 409.80 -181.68 290.61 o -5 3 7 2071.43 2191.60 238.02 o -4 3 7 12868.28 11493.85 391.58 o -3 3 7 5621.72 5814.71 292.46 o -2 3 7 1817.61 1764.65 182.69 o -1 3 7 5121.34 5355.73 251.28 o 0 3 7 336.25 69.11 132.56 o 1 3 7 6292.14 6228.77 262.07 o 2 3 7 1695.51 1969.71 180.14 o 3 3 7 5484.55 5208.91 327.86 o 4 3 7 10616.85 11206.81 367.04 o 5 3 7 2163.16 2524.19 243.43 o 6 3 7 444.33 282.16 237.71 o -6 4 7 3767.97 3444.06 287.87 o -5 4 7 2155.25 1595.28 229.48 o -4 4 7 126.96 -77.32 255.69 o -3 4 7 3170.95 2690.54 224.77 o -2 4 7 10484.29 10706.26 326.05 o -1 4 7 1400.57 1242.93 176.24 o 0 4 7 1358.30 1336.48 150.10 o 1 4 7 1107.63 1028.27 169.89 o 2 4 7 9997.26 9939.42 324.95 o 3 4 7 2500.52 2405.99 207.23 o 4 4 7 93.90 -11.87 241.36 o 5 4 7 1581.29 1150.41 223.36 o 6 4 7 2643.52 2951.77 264.12 o -6 5 7 764.15 424.99 279.01 o -5 5 7 1754.90 1411.84 219.18 o -4 5 7 4012.84 3440.91 234.91 o -3 5 7 2558.43 2440.61 208.62 o -2 5 7 6772.00 6598.64 302.29 o -1 5 7 1120.35 1358.60 179.65 o 0 5 7 7762.40 7663.02 332.37 o 1 5 7 557.27 707.15 167.96 o 2 5 7 6473.73 5834.62 293.47 o 3 5 7 1990.74 1994.42 201.32 o 4 5 7 3576.75 3149.18 236.74 o 5 5 7 1766.08 1970.28 221.97 o -6 6 7 8.41 255.81 271.99 o -5 6 7 5000.56 4797.42 364.02 o -4 6 7 801.33 701.90 197.75 o -3 6 7 3652.50 3429.39 247.19 o -1 6 7 299.39 278.43 209.31 o 0 6 7 3988.22 3773.84 334.69 o 1 6 7 95.30 213.69 199.79 o 2 6 7 800.59 1011.43 182.04 o 3 6 7 3285.15 3161.55 235.12 o 4 6 7 935.78 849.23 199.79 o 5 6 7 4163.05 4225.40 297.01 o 6 6 7 40.02 -84.20 274.36 o -7 7 7 1073.34 607.47 321.02 o -6 7 7 721.45 736.35 248.24 o -5 7 7 433.86 571.66 214.42 o -4 7 7 189.95 185.98 199.97 o -3 7 7 1268.99 1216.43 206.69 o -2 7 7 1143.36 1048.68 190.33 o -1 7 7 2436.10 2563.35 213.64 o 0 7 7 616.13 229.29 303.76 o 1 7 7 2103.67 1698.91 195.74 o 2 7 7 1133.26 1543.61 192.23 o 3 7 7 1491.59 1541.35 202.52 o 4 7 7 145.46 323.29 246.52 o 5 7 7 488.18 731.08 219.88 o 6 7 7 681.10 876.54 241.86 o 7 7 7 976.71 1071.05 260.63 o 0 0 8 4803.74 4628.05 294.14 o 1 0 8 221.92 304.20 132.92 o 2 0 8 1320.63 1370.50 143.08 o 3 0 8 549.85 578.78 267.04 o 4 0 8 641.85 773.44 473.86 o 5 0 8 6620.24 7018.49 395.55 o 6 0 8 1222.53 1494.75 216.00 o 7 0 8 564.95 1003.09 556.40 o -7 1 8 30.82 -152.77 370.00 o -6 1 8 1148.84 1319.35 294.29 o -5 1 8 7439.66 7561.18 476.97 o -4 1 8 180.21 11.66 294.10 o -3 1 8 1662.91 1313.49 216.57 o -2 1 8 2543.25 2176.63 210.54 o -1 1 8 350.88 360.24 218.14 o 0 1 8 75.35 25.29 212.34 o 1 1 8 444.50 641.48 165.17 o 2 1 8 3097.16 3180.70 224.90 o 3 1 8 2483.74 2878.14 239.49 o 4 1 8 332.60 218.69 286.08 o 5 1 8 6694.74 6967.78 435.50 o 6 1 8 780.53 611.05 276.81 o 7 1 8 19.26 -206.08 353.82 o -7 2 8 1310.68 1156.29 296.74 o -6 2 8 1091.51 1184.19 265.08 o -5 2 8 2558.44 2337.26 259.72 o -4 2 8 3971.04 4155.90 308.96 o -3 2 8 425.16 379.13 259.93 o -2 2 8 9563.91 9949.98 336.96 o -1 2 8 427.93 -38.75 208.26 o 0 2 8 789.03 928.07 148.07 o 1 2 8 478.74 320.28 210.88 o 2 2 8 8327.75 8349.62 312.93 o 3 2 8 457.39 473.94 246.67 o 4 2 8 3593.91 3565.69 290.16 o 5 2 8 3122.26 2863.13 265.85 o 6 2 8 1112.03 1847.64 275.86 o 7 2 8 1211.86 1910.54 303.54 o -7 3 8 6569.69 8056.78 530.59 o -6 3 8 1319.29 1396.59 258.33 o -5 3 8 588.72 919.09 231.08 o -4 3 8 4863.46 4947.97 352.46 o -3 3 8 389.72 555.18 196.72 o -2 3 8 673.02 527.08 184.57 o -1 3 8 2432.68 2287.79 195.60 o 0 3 8 258.14 404.95 128.58 o 1 3 8 3443.60 3514.32 288.00 o 2 3 8 730.75 224.08 218.80 o 3 3 8 494.01 876.19 195.33 o 4 3 8 6124.25 6226.94 386.71 o 5 3 8 590.62 381.38 279.21 o 6 3 8 1024.15 1134.85 257.22 o 7 3 8 6518.16 6225.10 427.11 o -6 4 8 2309.01 2100.47 267.13 o -5 4 8 2277.68 2440.94 243.64 o -4 4 8 1068.49 914.46 212.51 o 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