#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:12:02 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180980 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/60/2206093.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_2206093_Fobs loop_ _publ_author_name 'Merazig, Hocine' 'Setifi, Fatima' 'Setifi, Zouaoui' 'Bird, Peter H.' 'D\'en\`es, Georges' 'Tam, Korzior' _publ_section_title ; K~3~Sn~5~Cl~3~F~10~ with a corrugated layered structure ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first i120 _journal_page_last i122 _journal_volume 61 _journal_year 2005 _space_group_IT_number 63 _symmetry_space_group_name_Hall '-C 2c 2' _symmetry_space_group_name_H-M 'C m c m' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 4.3051 _cell_length_b 19.0324 _cell_length_c 20.7335 _exptl_crystal_F_000 1792.00 _reflns_d_resolution_high 0.8260 _cod_data_source_file wm6068Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' SETIFI IPDS2 -100DEGC' _shelx_refln_list_code 4 _shelx_f_calc_maximum 598.26 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, 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' '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, y, z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, y+1/2, -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 4 0 0 302567.06 289707.44 2233.21 o 1 1 0 5657.34 6130.60 114.45 o 3 1 0 1743.47 1889.85 57.69 o 5 1 0 280.13 209.99 51.37 o 0 2 0 30107.26 29916.01 1054.56 o 2 2 0 18032.09 17753.35 232.12 o 4 2 0 6437.15 6114.85 109.08 o 1 3 0 10166.36 11072.87 268.50 o 3 3 0 2686.56 2730.67 51.46 o 5 3 0 536.64 476.32 48.03 o 0 4 0 247420.66 234064.03 5673.90 o 2 4 0 112226.03 111202.41 2126.49 o 4 4 0 20686.83 20082.71 438.18 o 1 5 0 688.55 1264.22 46.46 o 3 5 0 336.62 463.21 46.49 o 5 5 0 859.36 1062.01 61.32 o 0 6 0 185510.02 177367.88 4648.64 o 2 6 0 101651.12 98480.80 2223.78 o 4 6 0 28541.93 28623.00 375.55 o 1 7 0 62039.07 65151.52 1234.13 o 3 7 0 15449.28 15696.46 283.12 o 0 8 0 19275.48 18733.14 176.90 o 2 8 0 11086.30 11731.51 371.32 o 4 8 0 4572.16 4782.11 58.44 o 1 9 0 349164.66 332076.91 2154.42 o 3 9 0 134756.83 128940.12 3492.62 o 0 10 0 51.43 46.29 81.10 o 2 10 0 0.35 144.75 45.33 o 4 10 0 131.34 153.49 38.68 o 1 11 0 84727.02 85745.69 2246.76 o 3 11 0 31557.61 31698.59 1562.42 o 0 12 0 4346.31 5253.84 171.57 o 2 12 0 2952.19 2785.32 131.88 o 4 12 0 1036.15 915.57 68.17 o 1 13 0 44912.02 46758.84 1122.74 o 3 13 0 18028.61 16899.51 554.89 o 0 14 0 201.27 215.97 61.13 o 2 14 0 237.57 297.83 42.75 o 4 14 0 351.11 365.74 49.38 o 1 15 0 139022.98 141672.03 861.03 o 3 15 0 66612.87 64187.99 1440.67 o 0 16 0 77748.30 86081.27 2457.59 o 2 16 0 51638.98 48418.95 2372.44 o 1 17 0 49600.74 49819.10 1576.17 o 3 17 0 26040.81 26259.74 699.55 o 0 18 0 2815.67 3016.26 186.32 o 2 18 0 2358.62 2471.45 263.33 o 1 19 0 8025.84 7978.12 188.42 o 0 20 0 55428.64 57063.09 1635.32 o 2 20 0 35674.23 32232.92 3704.21 o 1 21 0 16962.46 16869.26 364.77 o 0 22 0 2857.97 3094.73 209.64 o 1 1 1 378.80 549.14 31.40 o 3 1 1 436.11 529.81 23.73 o 5 1 1 588.96 622.33 33.32 o 0 2 1 13278.42 14647.87 186.43 o 2 2 1 6599.10 7848.23 139.87 o 4 2 1 921.35 850.18 28.04 o 1 3 1 105521.02 109505.34 1248.38 o 3 3 1 38212.59 36817.16 372.66 o 5 3 1 9946.03 9474.63 153.69 o 0 4 1 30083.87 31076.11 690.77 o 2 4 1 13767.39 14236.33 207.48 o 4 4 1 4005.39 3843.83 40.20 o 1 5 1 9997.96 9838.89 139.83 o 3 5 1 3245.08 3190.47 48.21 o 5 5 1 337.37 342.08 34.36 o 0 6 1 286184.28 273272.38 1886.07 o 2 6 1 155513.73 151158.14 5304.76 o 4 6 1 44341.46 43442.23 478.69 o 1 7 1 10016.34 10566.99 107.02 o 3 7 1 5496.11 5156.97 54.18 o 0 8 1 24402.67 24825.57 142.62 o 2 8 1 15003.78 15218.73 319.58 o 4 8 1 4891.42 5085.28 44.94 o 1 9 1 140769.66 142498.61 1671.91 o 3 9 1 52308.65 49593.32 925.36 o 0 10 1 83545.06 84906.51 666.40 o 2 10 1 45116.34 47687.37 1160.10 o 4 10 1 10672.41 10556.08 243.48 o 1 11 1 3810.03 3631.97 60.18 o 3 11 1 2703.33 2666.29 52.74 o 0 12 1 6233.54 6509.84 72.89 o 2 12 1 3542.28 3781.90 75.85 o 4 12 1 777.65 870.66 32.67 o 1 13 1 15923.03 15848.13 222.61 o 3 13 1 5277.03 4982.74 95.32 o 0 14 1 369.68 485.97 46.62 o 2 14 1 53.39 276.94 66.50 o 4 14 1 117.99 170.38 40.55 o 1 15 1 10912.86 11519.93 211.63 o 3 15 1 5158.65 5474.97 140.93 o 0 16 1 1576.46 1781.09 66.31 o 2 16 1 607.66 676.28 38.62 o 1 17 1 7683.15 8078.87 96.39 o 3 17 1 3071.99 3249.85 93.54 o 0 18 1 36392.02 38152.71 462.45 o 2 18 1 24727.01 22109.28 1518.24 o 1 19 1 8956.47 9588.98 160.24 o 0 20 1 12310.19 11558.11 281.27 o 2 20 1 8961.08 8163.62 595.72 o 1 21 1 12104.75 12016.83 276.82 o 0 22 1 21029.73 20171.85 486.56 o 0 0 2 13583.80 15699.48 489.88 o 2 0 2 7907.82 9475.73 237.94 o 4 0 2 2055.99 2080.78 52.39 o 1 1 2 22731.41 23760.45 314.88 o 3 1 2 8838.80 8695.31 125.49 o 5 1 2 1607.06 1553.26 37.36 o 0 2 2 1273.72 1650.28 75.22 o 2 2 2 232.46 374.02 28.77 o 4 2 2 24.53 103.64 24.64 o 3 3 2 106450.27 104507.01 588.74 o 5 3 2 27710.51 26938.74 429.38 o 0 4 2 7199.05 6885.68 154.10 o 2 4 2 4969.30 5685.90 77.72 o 4 4 2 1883.53 2108.17 41.34 o 1 5 2 41762.29 42680.07 638.06 o 3 5 2 20336.25 20158.38 258.89 o 5 5 2 6106.74 6233.13 129.18 o 0 6 2 168843.22 163794.20 2984.50 o 2 6 2 89532.88 89855.45 1680.45 o 4 6 2 24700.65 25111.46 252.77 o 1 7 2 1848.59 2395.30 50.83 o 3 7 2 1202.50 1230.85 36.41 o 0 8 2 4559.31 5456.82 127.03 o 2 8 2 2823.27 3058.25 187.17 o 4 8 2 341.06 337.90 29.11 o 1 9 2 11948.59 11535.59 243.43 o 3 9 2 5720.28 5559.09 150.69 o 0 10 2 19496.60 18829.36 168.31 o 2 10 2 12148.26 12537.29 248.26 o 4 10 2 3865.80 4187.90 92.25 o 1 11 2 14776.81 15143.37 348.75 o 3 11 2 6060.43 5542.66 118.16 o 0 12 2 174675.09 188392.77 1895.64 o 2 12 2 116763.16 117171.95 2299.07 o 4 12 2 43397.50 41111.92 1009.33 o 1 13 2 13717.22 14240.49 229.08 o 3 13 2 6627.85 6252.49 164.91 o 0 14 2 44760.72 48594.73 258.33 o 2 14 2 30750.92 30859.41 558.50 o 4 14 2 10828.99 10450.39 205.07 o 1 15 2 10546.39 10126.33 298.99 o 3 15 2 4479.91 4525.10 128.15 o 0 16 2 20.26 112.86 45.96 o 2 16 2 4.83 153.52 42.97 o 1 17 2 3539.35 3712.58 109.04 o 3 17 2 1004.65 877.03 42.12 o 0 18 2 38920.80 41365.20 363.29 o 2 18 2 27501.15 25006.14 1660.35 o 1 19 2 326.74 571.50 72.32 o 0 20 2 22396.96 23248.40 849.65 o 2 20 2 16555.84 15449.38 1155.78 o 1 21 2 31740.90 32413.25 614.12 o 0 22 2 9607.20 9587.84 319.42 o 1 1 3 35967.92 37932.63 550.92 o 3 1 3 15187.28 15600.35 132.77 o 5 1 3 4448.73 4347.63 55.09 o 0 2 3 58427.81 56343.61 1844.37 o 2 2 3 30615.03 29904.46 419.55 o 4 2 3 7248.93 7610.51 88.66 o 1 3 3 11654.48 11541.19 158.50 o 3 3 3 1118.96 1430.56 83.30 o 5 3 3 1.15 148.32 35.29 o 0 4 3 34118.59 31536.42 374.70 o 2 4 3 19578.74 19651.41 189.88 o 4 4 3 6397.27 6672.11 104.62 o 1 5 3 8733.83 9304.76 93.89 o 3 5 3 1852.25 1828.64 39.17 o 5 5 3 398.47 496.01 34.57 o 0 6 3 7714.53 8289.37 156.99 o 2 6 3 2155.26 1960.85 35.98 o 4 6 3 28.57 117.85 29.43 o 1 7 3 2366.40 2107.92 42.47 o 3 7 3 219.07 482.61 47.96 o 0 8 3 381.08 572.93 81.26 o 2 8 3 608.37 868.12 33.91 o 4 8 3 641.68 717.14 32.23 o 1 9 3 327.75 519.44 36.49 o 3 9 3 444.85 437.85 35.86 o 0 10 3 84214.11 88626.88 621.01 o 2 10 3 48109.23 48348.96 1068.17 o 4 10 3 13577.53 13196.48 219.76 o 1 11 3 11158.63 11075.25 258.15 o 3 11 3 5745.40 5923.03 173.84 o 0 12 3 427.50 504.75 64.71 o 2 12 3 207.08 704.37 155.84 o 4 12 3 66.01 158.71 38.90 o 1 13 3 32881.17 32624.30 455.83 o 3 13 3 15810.27 16211.78 487.64 o 0 14 3 16921.79 17773.39 117.67 o 2 14 3 11784.85 11725.80 209.48 o 4 14 3 4687.58 4881.27 94.32 o 1 15 3 14250.39 14378.91 282.87 o 3 15 3 6407.86 6911.54 294.03 o 0 16 3 11242.25 12160.37 180.13 o 2 16 3 8505.55 8462.40 122.88 o 1 17 3 5960.97 5943.38 139.88 o 3 17 3 2706.41 2945.87 78.91 o 0 18 3 4956.36 5365.87 105.02 o 2 18 3 3731.85 3909.64 191.87 o 1 19 3 3151.48 3394.60 108.71 o 0 20 3 572.82 559.26 46.13 o 2 20 3 482.83 580.50 72.45 o 1 21 3 998.34 1151.62 52.12 o 0 22 3 878.80 1016.24 86.32 o 0 0 4 37526.64 37220.84 303.33 o 2 0 4 23032.15 22506.57 630.33 o 4 0 4 9137.30 9109.74 204.74 o 1 1 4 76446.48 78018.66 1318.31 o 3 1 4 20283.99 19902.01 168.07 o 5 1 4 2279.53 2324.28 53.09 o 0 2 4 70520.05 69582.78 1909.90 o 2 2 4 41772.99 43877.93 551.24 o 4 2 4 12721.55 12516.83 192.94 o 1 3 4 218573.53 203404.41 7870.36 o 3 3 4 67336.30 67685.47 998.07 o 5 3 4 12661.04 13023.63 200.95 o 0 4 4 36635.34 35389.16 551.25 o 2 4 4 21795.39 23792.94 205.28 o 4 4 4 7077.22 6963.77 111.34 o 1 5 4 322.08 420.18 31.91 o 3 5 4 1089.05 1179.45 31.12 o 5 5 4 933.91 856.04 34.77 o 0 6 4 46972.52 44601.24 699.37 o 2 6 4 31703.64 31498.98 203.82 o 4 6 4 11729.01 11677.63 152.74 o 1 7 4 87620.23 84807.62 1710.60 o 3 7 4 36114.20 35986.40 658.88 o 0 8 4 197181.14 185635.34 2314.42 o 2 8 4 115518.58 119188.44 1999.79 o 4 8 4 30284.87 29845.56 573.33 o 1 9 4 95133.33 92333.98 2054.77 o 3 9 4 38499.86 38464.44 666.59 o 0 10 4 32478.04 32270.50 645.11 o 2 10 4 20964.33 21596.30 671.91 o 4 10 4 8332.84 8586.96 194.95 o 1 11 4 11433.05 12241.53 186.04 o 3 11 4 4914.90 5079.79 185.83 o 0 12 4 173623.50 174103.89 2696.59 o 2 12 4 102236.02 103374.42 2493.44 o 4 12 4 27470.42 27039.71 735.67 o 1 13 4 500.52 730.74 36.99 o 3 13 4 150.39 283.71 36.79 o 0 14 4 1918.03 2234.42 201.77 o 2 14 4 1000.86 1117.74 53.08 o 4 14 4 85.25 253.90 38.28 o 1 15 4 28131.24 28675.41 536.50 o 3 15 4 17234.71 17833.17 661.00 o 0 16 4 33763.32 33245.68 498.03 o 2 16 4 21494.40 20813.88 646.97 o 1 17 4 52488.18 53281.80 1437.59 o 3 17 4 25202.11 25228.05 918.50 o 0 18 4 28607.42 29145.29 703.63 o 2 18 4 19216.12 18790.17 799.92 o 1 19 4 87426.33 87535.05 2049.47 o 0 20 4 2222.71 2122.78 110.32 o 2 20 4 1655.45 1623.65 92.94 o 1 21 4 28872.79 29706.54 602.15 o 0 22 4 6867.89 5969.03 244.33 o 1 1 5 120790.35 115412.22 2699.21 o 3 1 5 45897.85 46383.55 282.42 o 5 1 5 11400.60 10954.06 183.30 o 0 2 5 98079.55 100111.49 2645.53 o 2 2 5 52972.34 54264.69 618.03 o 4 2 5 12313.29 11482.84 147.77 o 1 3 5 50390.76 49699.47 748.92 o 3 3 5 11446.09 12077.44 178.79 o 5 3 5 1239.36 1050.53 33.60 o 0 4 5 36344.10 36231.57 666.20 o 2 4 5 21290.83 22716.34 331.32 o 4 4 5 7755.79 7916.26 61.32 o 1 5 5 346.43 378.94 37.35 o 3 5 5 350.77 580.67 52.90 o 0 6 5 35124.28 34111.25 490.81 o 2 6 5 16622.15 16386.74 98.27 o 4 6 5 2610.13 2533.98 36.80 o 1 7 5 6393.88 6637.42 101.45 o 3 7 5 1137.48 1227.90 47.19 o 0 8 5 7789.48 7383.46 135.48 o 2 8 5 5389.08 5559.04 116.64 o 4 8 5 2549.42 2702.73 92.08 o 1 9 5 9840.44 10339.75 154.31 o 3 9 5 2458.44 2713.93 58.90 o 0 10 5 123164.53 122197.22 1492.73 o 2 10 5 74195.97 73851.03 1250.71 o 4 10 5 21281.40 20748.45 559.72 o 1 11 5 43767.19 45453.38 711.38 o 3 11 5 18414.19 17886.06 556.57 o 0 12 5 4003.94 4329.28 92.16 o 2 12 5 2363.45 2870.61 161.99 o 4 12 5 947.10 896.99 41.31 o 1 13 5 77050.69 78294.70 1315.09 o 3 13 5 35973.14 36546.47 918.02 o 0 14 5 35927.14 37604.54 592.59 o 2 14 5 23809.03 23387.72 315.85 o 4 14 5 7744.02 7228.84 128.48 o 1 15 5 1849.92 1993.64 46.24 o 3 15 5 808.04 622.38 38.33 o 0 16 5 28414.89 28271.22 600.68 o 2 16 5 20575.25 19610.51 482.35 o 1 17 5 17345.54 17452.35 312.88 o 3 17 5 7425.35 7308.75 237.70 o 0 18 5 2333.38 2831.74 73.37 o 2 18 5 1213.73 1315.75 50.11 o 1 19 5 826.06 834.09 46.62 o 0 20 5 1329.17 1338.29 62.40 o 2 20 5 806.37 841.80 61.54 o 1 21 5 779.53 663.15 35.73 o 0 22 5 18096.25 17819.99 447.55 o 0 0 6 186993.30 177090.30 1486.78 o 2 0 6 104194.88 110997.28 1036.91 o 4 0 6 27377.21 25658.01 459.21 o 1 1 6 763.62 592.14 30.59 o 3 1 6 634.99 739.46 28.71 o 5 1 6 379.71 563.14 35.32 o 0 2 6 11998.91 12177.75 321.13 o 2 2 6 6465.17 6933.94 86.67 o 4 2 6 2951.23 2958.03 37.29 o 1 3 6 53336.09 51572.49 632.13 o 3 3 6 25278.89 25617.84 398.91 o 5 3 6 8621.59 8609.17 87.95 o 0 4 6 72079.30 69870.05 1903.78 o 2 4 6 44605.96 48101.84 658.52 o 4 4 6 12524.73 11706.18 170.19 o 1 5 6 172630.05 172714.63 2824.01 o 3 5 6 69077.52 67018.65 1176.77 o 0 6 6 91805.25 86795.63 492.54 o 2 6 6 53299.73 54225.14 564.77 o 4 6 6 14986.66 15447.02 211.98 o 1 7 6 117040.44 117471.17 881.62 o 3 7 6 46491.13 45560.99 1056.34 o 0 8 6 7529.21 7481.46 138.31 o 2 8 6 4297.48 6013.98 368.12 o 4 8 6 1141.52 1092.42 48.66 o 1 9 6 153762.33 156955.13 1978.23 o 3 9 6 62715.36 63046.00 1844.85 o 0 10 6 74929.48 72157.65 1057.25 o 2 10 6 46519.56 47482.91 868.88 o 4 10 6 15278.92 16158.42 452.99 o 1 11 6 70064.56 71159.59 1239.58 o 3 11 6 27029.18 25958.30 672.31 o 0 12 6 20050.06 20019.32 331.48 o 2 12 6 15988.75 15495.55 302.05 o 4 12 6 8925.39 9416.81 322.89 o 1 13 6 49.11 136.73 36.73 o 3 13 6 154.21 223.73 33.96 o 0 14 6 13082.21 13662.13 208.81 o 2 14 6 9386.43 9204.88 247.21 o 1 15 6 50512.35 50645.68 637.15 o 3 15 6 20440.74 19989.96 663.40 o 0 16 6 36303.16 37374.88 891.27 o 2 16 6 24601.79 24284.26 520.10 o 1 17 6 1807.97 1725.14 40.50 o 3 17 6 657.73 709.86 39.92 o 0 18 6 38009.00 39689.14 1050.48 o 2 18 6 28085.18 26922.38 832.26 o 1 19 6 26912.64 26730.99 378.76 o 0 20 6 48488.71 48406.13 1018.49 o 2 20 6 33997.04 32308.04 1261.13 o 1 21 6 6874.34 6497.89 126.20 o 0 22 6 18773.74 17794.71 575.26 o 1 1 7 144970.56 150304.34 3739.85 o 3 1 7 50096.27 50823.68 569.13 o 5 1 7 12909.49 10589.31 199.20 o 0 2 7 20006.38 19616.46 571.79 o 2 2 7 10892.63 10395.13 104.22 o 4 2 7 2941.91 2790.84 31.50 o 1 3 7 21166.18 22069.79 288.14 o 3 3 7 4009.21 4170.13 62.33 o 0 4 7 206055.70 186365.67 949.10 o 2 4 7 107915.67 110191.41 1638.15 o 4 4 7 30723.95 30578.02 228.33 o 1 5 7 16.79 689.11 171.98 o 3 5 7 0.32 84.26 29.60 o 0 6 7 111.95 137.57 38.76 o 2 6 7 366.18 857.13 139.85 o 4 6 7 593.94 1153.04 132.92 o 1 7 7 5.26 111.45 31.39 o 3 7 7 241.95 297.72 34.41 o 0 8 7 1263.96 1318.20 51.32 o 2 8 7 1174.07 1663.55 228.71 o 4 8 7 780.02 826.82 37.06 o 1 9 7 19352.83 19847.27 197.38 o 3 9 7 8631.86 8987.50 192.24 o 0 10 7 4853.48 6222.79 112.02 o 2 10 7 3327.95 3591.10 61.73 o 4 10 7 1269.39 956.07 33.11 o 1 11 7 4671.97 4587.13 63.75 o 3 11 7 2767.31 2621.40 99.87 o 0 12 7 14151.51 13620.11 219.54 o 2 12 7 8968.29 9166.87 151.91 o 4 12 7 3034.86 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