#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:12:56 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180983 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/63/2206348.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_2206348_Fobs loop_ _publ_author_name 'Spek, Anthony L.' 'de Jong, Bernard H. W. S.' _publ_section_title ; Potassium sodium phyllosilicate, K~1.33~Na~0.67~Si~2~O~5~ ; _journal_coeditor_code BR6203 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first i188 _journal_page_last i190 _journal_volume 61 _journal_year 2005 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 117.820 _cell_angle_gamma 90.000 _cell_length_a 19.6816 _cell_length_b 7.2656 _cell_length_c 12.5710 _exptl_crystal_F_000 1208.00 _reflns_d_resolution_high 0.8413 _cod_data_source_file br6203Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' S1334B - SHELXL' _shelx_refln_list_code 4 _shelx_f_calc_maximum 311.94 _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+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 1078.98 1754.85 52.48 o 4 0 0 18830.12 19191.65 209.94 o 6 0 0 13933.02 11458.61 213.33 o 8 0 0 3021.31 2128.17 132.06 o 10 0 0 96524.68 92324.07 707.70 o 12 0 0 42734.86 40315.07 551.94 o 14 0 0 10568.14 10154.96 327.61 o 16 0 0 3949.93 3880.49 243.80 o 18 0 0 671.35 203.17 195.55 o 20 0 0 95.97 -186.24 186.24 o 1 1 0 888.21 441.41 26.70 o 3 1 0 4228.83 2978.81 284.01 o 5 1 0 5545.61 5212.41 385.17 o 7 1 0 3457.97 3558.43 130.37 o 9 1 0 1072.84 1440.80 95.12 o 11 1 0 10278.26 8898.30 203.17 o 13 1 0 2847.40 2567.06 147.22 o 15 1 0 1795.68 2007.21 193.01 o 17 1 0 1061.35 1046.05 136.61 o 19 1 0 1135.95 1289.94 150.24 o 0 2 0 693.79 534.16 93.12 o 2 2 0 9843.72 10625.60 249.22 o 4 2 0 10918.64 9315.84 285.28 o 6 2 0 5255.10 3667.66 610.35 o 8 2 0 2971.10 2851.24 121.48 o 10 2 0 5972.92 5940.92 161.61 o 12 2 0 3649.40 3322.68 158.08 o 14 2 0 2326.82 2316.38 141.52 o 16 2 0 8357.95 7656.86 257.34 o 18 2 0 191.37 298.82 134.08 o 20 2 0 886.84 985.40 168.80 o 1 3 0 348.14 1179.08 211.21 o 3 3 0 6.62 154.06 66.84 o 5 3 0 404.71 566.52 81.72 o 7 3 0 787.54 914.45 189.62 o 9 3 0 11619.51 9065.79 1094.14 o 11 3 0 1934.16 2035.08 399.98 o 13 3 0 81.77 62.67 178.62 o 15 3 0 219.66 338.26 116.01 o 17 3 0 1746.78 1827.86 153.52 o 19 3 0 1033.83 1190.79 159.57 o 0 4 0 12054.06 11047.20 241.26 o 2 4 0 501.99 767.99 96.28 o 4 4 0 8243.30 9004.59 137.99 o 6 4 0 1949.83 1918.39 117.90 o 8 4 0 828.79 1085.51 187.08 o 10 4 0 13450.69 16557.04 4308.41 o 12 4 0 19.04 28.73 342.00 o 14 4 0 2615.13 2703.04 166.80 o 16 4 0 1192.33 918.27 147.44 o 18 4 0 619.29 517.36 254.38 o 1 5 0 4409.19 4289.61 155.74 o 3 5 0 1929.78 1811.87 142.22 o 5 5 0 594.94 682.35 94.51 o 7 5 0 10674.99 10121.95 486.33 o 9 5 0 2964.27 2464.51 779.65 o 11 5 0 7249.75 8679.72 2521.38 o 13 5 0 91.52 -69.93 120.80 o 15 5 0 1381.48 1425.32 172.02 o 0 6 0 2783.80 2895.97 222.64 o 2 6 0 4377.80 4637.00 295.44 o 4 6 0 6163.51 6383.59 404.64 o 6 6 0 1091.53 1257.26 137.44 o 8 6 0 9189.04 8530.37 710.24 o 10 6 0 14.80 16.70 123.17 o 12 6 0 1425.43 1698.15 193.43 o 14 6 0 5265.13 5806.66 1350.64 o 1 7 0 4198.39 4346.08 291.63 o 3 7 0 25.78 122.43 122.41 o 5 7 0 42.77 60.37 267.50 o 7 7 0 1016.94 1332.55 113.36 o 9 7 0 1201.12 1273.53 141.94 o 11 7 0 1471.46 1425.23 187.93 o 0 8 0 325.42 180.31 195.55 o 2 8 0 6097.70 6000.48 220.88 o 4 8 0 930.41 1201.74 283.16 o 6 8 0 1206.73 1319.79 166.41 o -21 1 1 1288.83 1234.73 318.29 o -19 1 1 377.87 414.18 124.20 o -17 1 1 117.70 4.31 118.32 o -15 1 1 1030.72 963.23 136.71 o -13 1 1 70.75 -103.84 103.84 o -11 1 1 1221.47 1195.72 103.22 o -9 1 1 334.66 127.65 76.92 o -7 1 1 571.11 391.61 116.82 o -5 1 1 60029.82 48351.38 5130.39 o -3 1 1 6166.64 6466.76 478.29 o -1 1 1 1498.73 2091.19 66.58 o 1 1 1 1143.91 1858.76 290.17 o 3 1 1 40.15 151.42 68.99 o 5 1 1 65362.24 62790.55 3052.58 o 7 1 1 35.91 141.33 69.97 o 9 1 1 2882.39 2644.76 114.60 o 11 1 1 3538.78 3027.19 136.13 o 13 1 1 2297.15 2150.74 239.57 o 15 1 1 8068.12 7913.78 224.75 o 17 1 1 2807.76 3182.76 325.49 o 19 1 1 1573.88 1888.27 185.81 o -20 2 1 716.15 785.52 145.40 o -18 2 1 2782.79 2539.68 170.90 o -16 2 1 892.93 881.57 239.14 o -14 2 1 13903.03 13241.76 1062.82 o -12 2 1 13739.84 14186.71 960.39 o -10 2 1 22748.38 24434.40 2299.17 o -8 2 1 113.62 -10.78 76.18 o -6 2 1 20745.25 18946.29 3218.50 o -4 2 1 23635.91 21041.52 1614.75 o -2 2 1 52020.47 52879.19 1990.69 o 0 2 1 1724.59 3027.48 174.81 o 2 2 1 39992.14 35605.15 576.80 o 4 2 1 10370.17 7803.41 1434.87 o 6 2 1 6.83 -70.14 75.03 o 8 2 1 47497.46 44179.85 1339.21 o 10 2 1 4130.06 3863.46 142.97 o 12 2 1 96.82 98.22 283.16 o 14 2 1 1686.68 1684.21 142.46 o 16 2 1 0.06 -76.43 169.31 o 18 2 1 7822.06 7635.15 247.96 o -19 3 1 782.37 986.74 361.04 o -17 3 1 6927.12 6460.90 240.41 o -15 3 1 3417.34 3589.33 166.67 o -13 3 1 1962.37 2043.37 147.54 o -11 3 1 10918.40 9823.16 747.48 o -9 3 1 8035.33 10343.54 2410.07 o -7 3 1 15.82 83.99 84.43 o -5 3 1 912.53 1383.03 92.16 o -3 3 1 3555.38 3362.14 218.22 o -1 3 1 64750.86 63601.53 2372.40 o 1 3 1 4845.64 5597.16 187.93 o 3 3 1 1076.54 1045.69 117.58 o 5 3 1 5060.86 5869.46 1147.89 o 7 3 1 6512.81 5071.07 1109.80 o 9 3 1 10091.55 9655.76 355.12 o 11 3 1 13844.44 13977.78 587.49 o 13 3 1 53.82 339.52 106.47 o 15 3 1 540.19 562.27 125.87 o 17 3 1 4688.20 4780.16 206.62 o -18 4 1 3751.59 3965.55 193.64 o -16 4 1 3216.12 3242.43 305.60 o -14 4 1 422.56 231.23 149.84 o -12 4 1 3088.21 3688.23 1115.72 o -10 4 1 3839.82 3426.88 228.99 o -8 4 1 5530.30 5128.32 294.59 o -6 4 1 36678.00 36408.30 3101.68 o -4 4 1 719.29 681.29 76.71 o -2 4 1 4678.31 4408.90 136.91 o 0 4 1 116.68 391.21 86.48 o 2 4 1 28.34 63.52 87.06 o 4 4 1 12762.41 13060.32 419.99 o 6 4 1 5348.16 5035.76 162.92 o 8 4 1 2241.14 2579.90 528.23 o 10 4 1 9604.13 7960.57 1831.89 o 12 4 1 3822.15 3515.88 268.77 o 14 4 1 130.13 323.36 114.49 o 16 4 1 37.19 -20.05 131.02 o -17 5 1 864.15 993.01 148.85 o -15 5 1 9033.55 10846.81 2404.56 o -13 5 1 73.09 110.26 114.70 o -11 5 1 0.50 27.50 115.96 o -9 5 1 1254.39 1285.20 278.51 o -7 5 1 13130.43 12974.14 1294.34 o -5 5 1 4000.66 4114.51 126.88 o -3 5 1 21547.54 21697.89 630.66 o -1 5 1 38.28 -68.02 108.92 o 1 5 1 22278.70 22395.39 568.44 o 3 5 1 703.83 788.24 160.84 o 5 5 1 3394.08 3287.96 120.36 o 7 5 1 6778.31 6360.55 565.90 o 9 5 1 382.70 301.81 114.74 o 11 5 1 1911.37 2334.04 860.92 o 13 5 1 8192.71 7047.91 888.85 o 15 5 1 299.67 346.28 133.42 o -14 6 1 442.05 583.24 139.68 o -12 6 1 1064.68 1117.55 145.53 o -10 6 1 4088.58 3797.37 450.78 o -8 6 1 0.54 132.59 112.91 o -6 6 1 11180.37 11288.00 236.73 o -4 6 1 8258.16 8273.69 208.01 o -2 6 1 6389.66 5650.40 184.35 o 0 6 1 9831.67 9229.44 215.47 o 2 6 1 7089.82 7062.38 196.82 o 4 6 1 4729.12 5142.45 378.82 o 6 6 1 685.16 682.44 103.70 o 8 6 1 12928.98 12893.51 1282.91 o 10 6 1 21.41 -26.74 119.10 o 12 6 1 1104.41 1414.47 148.27 o 14 6 1 1327.42 1712.25 176.08 o -11 7 1 476.52 464.69 130.04 o -9 7 1 5976.07 5705.05 363.58 o -7 7 1 613.24 561.68 116.23 o -5 7 1 2611.80 2513.03 157.66 o -3 7 1 504.14 574.03 136.41 o -1 7 1 83.21 12.68 124.08 o 1 7 1 1413.43 1365.91 144.24 o 3 7 1 343.09 301.02 130.49 o 5 7 1 801.28 861.15 203.59 o 7 7 1 533.83 387.68 112.50 o 9 7 1 1312.87 1331.16 151.98 o 11 7 1 45.67 95.31 166.77 o -8 8 1 2308.53 2121.76 154.95 o -6 8 1 1431.84 1593.67 237.45 o -4 8 1 349.59 79.19 145.15 o -2 8 1 351.22 534.77 144.33 o 0 8 1 754.72 661.22 151.31 o 2 8 1 1315.60 1471.21 154.69 o 4 8 1 3471.64 3348.11 188.84 o 6 8 1 18.15 119.91 145.08 o -20 0 2 18.61 -23.70 170.15 o -18 0 2 3889.19 3884.72 248.03 o -16 0 2 2214.89 2069.76 205.71 o -14 0 2 1840.37 2195.89 194.70 o -12 0 2 6973.38 6322.72 221.79 o -10 0 2 12.12 137.14 106.66 o -8 0 2 2825.63 3223.58 136.29 o -6 0 2 6540.34 3996.46 128.67 o -4 0 2 313.48 664.52 71.95 o -2 0 2 13007.40 14052.37 128.67 o 0 0 2 16877.75 20743.71 752.99 o 2 0 2 4828.82 7576.43 139.68 o 4 0 2 46830.33 41409.63 352.16 o 6 0 2 45.78 108.36 91.43 o 8 0 2 5282.29 5525.29 196.39 o 10 0 2 6687.12 6393.83 245.49 o 12 0 2 374.64 249.73 159.99 o 14 0 2 2437.28 2457.47 217.56 o 16 0 2 6657.46 6565.67 306.44 o 18 0 2 0.06 76.19 175.23 o -21 1 2 437.11 908.92 228.56 o -19 1 2 7009.98 7027.26 380.51 o -17 1 2 2984.45 2996.76 247.19 o -15 1 2 9324.93 9294.81 313.64 o -13 1 2 300.10 334.46 102.70 o -11 1 2 4462.92 4326.15 209.09 o -9 1 2 6059.91 6650.66 311.95 o -7 1 2 71075.39 65719.76 3701.45 o -5 1 2 9724.99 11900.53 220.10 o -3 1 2 10262.01 12462.14 110.90 o -1 1 2 5327.19 6894.97 260.98 o 1 1 2 8086.78 7655.25 86.62 o 3 1 2 18724.81 17439.35 161.62 o 5 1 2 33369.68 35657.78 1440.79 o 7 1 2 5064.86 5198.34 128.88 o 9 1 2 864.85 832.10 100.85 o 11 1 2 62.80 99.88 183.70 o 13 1 2 9794.34 9264.28 670.03 o 15 1 2 0.62 -193.01 193.01 o 17 1 2 85.40 46.38 128.66 o -20 2 2 1050.38 1108.86 158.28 o -18 2 2 212.39 -58.04 121.80 o -16 2 2 5106.94 4989.44 210.79 o -14 2 2 3034.68 3328.78 220.10 o -12 2 2 1951.94 1812.70 123.89 o -10 2 2 917.90 1025.06 295.86 o -8 2 2 1730.35 2296.68 334.80 o -6 2 2 2755.84 3191.47 248.88 o -4 2 2 39876.41 39898.04 1995.27 o -2 2 2 766.58 778.22 58.94 o 0 2 2 3953.17 4102.67 94.49 o 2 2 2 11872.46 11814.76 1442.65 o 4 2 2 1058.76 748.53 75.92 o 6 2 2 2800.19 2901.03 107.29 o 8 2 2 3333.69 3290.54 123.90 o 10 2 2 167.15 194.15 101.40 o 12 2 2 21909.83 21380.42 1167.36 o 14 2 2 921.93 792.81 149.41 o 16 2 2 3021.69 3253.50 233.64 o 18 2 2 519.59 494.07 142.40 o -19 3 2 98.99 110.55 124.68 o -17 3 2 813.59 688.48 157.45 o -15 3 2 3506.06 3452.05 170.41 o -13 3 2 12276.23 12674.37 1345.13 o -11 3 2 5486.17 5494.23 529.08 o -9 3 2 429.81 442.80 97.76 o -7 3 2 9893.00 9446.84 597.23 o -5 3 2 784.01 1203.46 89.45 o -3 3 2 36088.53 39766.87 3841.61 o -1 3 2 9440.51 8884.60 735.63 o 1 3 2 1258.92 1563.34 242.53 o 3 3 2 49972.28 51802.35 1726.50 o 5 3 2 4429.31 4335.19 917.21 o 7 3 2 752.18 886.15 106.10 o 9 3 2 629.63 675.92 117.24 o 11 3 2 281.89 100.64 113.77 o 13 3 2 11335.36 11007.13 244.12 o 15 3 2 4860.24 5612.69 413.11 o 17 3 2 221.93 392.65 143.49 o -18 4 2 2143.32 2285.03 167.01 o -16 4 2 656.78 693.26 135.18 o -14 4 2 213.33 299.16 222.21 o -12 4 2 6233.83 6818.50 1009.49 o -10 4 2 15860.01 15634.76 1387.04 o -8 4 2 27.35 -97.62 97.62 o -6 4 2 28774.59 28455.40 1496.24 o -4 4 2 9320.64 9442.11 190.34 o -2 4 2 26691.85 26580.48 771.19 o 0 4 2 109.34 217.39 88.29 o 2 4 2 25619.04 24491.02 251.40 o 4 4 2 34739.11 33852.66 1010.22 o 6 4 2 13.73 -4.17 100.28 o 8 4 2 4830.83 4320.10 987.48 o 10 4 2 10953.26 10888.47 744.10 o 12 4 2 6518.19 6570.72 362.31 o 14 4 2 1468.00 1469.61 339.88 o 16 4 2 2949.96 3103.51 568.02 o -17 5 2 1058.05 944.21 165.23 o -15 5 2 1410.13 1430.51 361.04 o -13 5 2 521.41 241.52 134.69 o -11 5 2 10941.42 10793.70 959.12 o -9 5 2 455.94 226.46 200.63 o -7 5 2 7271.94 7054.50 876.58 o -5 5 2 3682.22 3349.26 119.88 o -3 5 2 10433.32 10721.72 806.32 o -1 5 2 5758.57 5916.86 325.91 o 1 5 2 171.19 43.47 140.52 o 3 5 2 4877.17 4961.52 270.89 o 5 5 2 1052.05 1220.19 110.02 o 7 5 2 11968.48 12068.49 566.75 o 9 5 2 4023.55 4269.51 615.85 o 11 5 2 5.64 136.21 115.46 o 13 5 2 306.02 295.65 130.56 o 15 5 2 63.13 -100.25 132.22 o -16 6 2 1404.06 2010.53 490.56 o -14 6 2 1212.63 1058.00 231.53 o -12 6 2 2312.81 2495.75 297.13 o -10 6 2 0.45 197.80 114.70 o -8 6 2 0.75 -1.18 114.74 o -6 6 2 6611.34 6716.72 247.30 o -4 6 2 394.17 390.88 129.57 o -2 6 2 16.77 -19.29 178.19 o 0 6 2 825.09 1105.35 129.58 o 2 6 2 1585.98 1858.38 145.28 o 4 6 2 28.53 166.46 119.43 o 6 6 2 1500.23 1620.40 110.24 o 8 6 2 14.09 -172.69 172.69 o 10 6 2 2911.00 2912.90 414.80 o 12 6 2 85.27 52.09 122.18 o -13 7 2 3190.09 3061.46 200.99 o -11 7 2 356.53 303.55 137.53 o -9 7 2 22.49 101.58 120.69 o -7 7 2 269.10 160.34 139.55 o -5 7 2 1500.47 1734.20 150.02 o -3 7 2 2056.64 2061.96 328.88 o -1 7 2 189.83 405.42 120.89 o 1 7 2 88.48 -59.01 127.95 o 3 7 2 3170.48 3209.93 373.32 o 5 7 2 2272.82 2452.74 163.98 o 7 7 2 34.95 26.04 108.02 o 9 7 2 604.89 788.31 233.64 o -8 8 2 3705.26 3831.83 370.63 o -6 8 2 57.61 210.95 146.35 o -4 8 2 2648.04 2504.36 173.56 o -2 8 2 109.24 520.61 153.64 o 0 8 2 47.79 266.61 133.05 o 2 8 2 2619.82 2492.55 184.67 o 4 8 2 1961.07 1872.90 175.91 o -21 1 3 8261.61 9206.99 264.27 o -19 1 3 84.80 47.16 131.09 o -17 1 3 7986.88 7068.17 388.56 o -15 1 3 2701.72 2919.79 144.40 o -13 1 3 10323.89 10010.66 1268.10 o -11 1 3 22530.21 22203.92 946.84 o -9 1 3 26655.08 27797.12 304.75 o -7 1 3 325.56 656.26 73.31 o -5 1 3 48402.87 43699.67 1268.52 o -3 1 3 217.03 302.21 60.75 o -1 1 3 7378.89 6980.53 93.59 o 1 1 3 85269.94 85233.33 726.23 o 3 1 3 162.88 659.56 67.29 o 5 1 3 1389.64 999.84 120.63 o 7 1 3 18057.32 19328.06 231.85 o 9 1 3 264.99 249.18 119.78 o 11 1 3 22838.86 22726.22 490.14 o 13 1 3 616.31 550.36 124.21 o 15 1 3 392.27 499.66 159.57 o 17 1 3 1194.64 1091.84 156.18 o -20 2 3 3341.17 3883.28 430.04 o -18 2 3 340.94 222.58 130.18 o -16 2 3 1837.07 1607.23 183.70 o -14 2 3 2232.07 2187.48 165.50 o -12 2 3 4402.72 3917.06 267.93 o -10 2 3 11467.34 11548.39 824.94 o -8 2 3 133.56 27.00 85.50 o -6 2 3 3955.64 3814.05 107.15 o -4 2 3 5766.84 5127.03 105.35 o -2 2 3 40714.14 37994.45 1129.60 o 0 2 3 115.23 157.96 65.11 o 2 2 3 9513.84 8827.22 271.07 o 4 2 3 8085.11 7575.81 137.53 o 6 2 3 13080.80 12383.35 225.18 o 8 2 3 5103.87 5134.55 152.19 o 10 2 3 5589.18 5859.41 197.24 o 12 2 3 6731.89 6958.49 374.59 o 14 2 3 326.45 377.42 119.43 o 16 2 3 457.76 342.42 133.16 o -21 3 3 30.51 -44.59 135.53 o -19 3 3 870.00 369.22 160.42 o -17 3 3 2369.14 2435.84 161.60 o -15 3 3 2295.19 2429.60 161.60 o -13 3 3 7860.09 8082.85 200.46 o -11 3 3 98.63 54.57 98.58 o -9 3 3 369.21 469.10 99.37 o -7 3 3 2549.72 3286.76 237.87 o -5 3 3 3880.66 3914.16 114.00 o -3 3 3 4246.70 4464.86 94.29 o -1 3 3 703.67 997.86 117.24 o 1 3 3 3610.61 4045.22 115.77 o 3 3 3 12.45 78.75 76.81 o 5 3 3 1553.46 1737.92 106.14 o 7 3 3 3339.79 3178.87 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