#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/36/2013631.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_2013631_Fobs loop_ _publ_author_name 'Bull, Ivor' 'Parise, John B.' _publ_section_title ; Cs[Si~3~O~6~(OH)] and Rb[Si~2~O~4~(OH)]: two novel phyllosilicates ; _journal_issue 10 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first i100 _journal_page_last i102 _journal_volume 59 _journal_year 2003 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 4.9163 _cell_length_b 10.3400 _cell_length_c 14.1360 _exptl_crystal_F_000 616.00 _reflns_d_resolution_high 0.7512 _[local]_cod_data_source_file iz1030Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ib72 in P 21 21 21' _shelx_refln_list_code 4 _shelx_f_calc_maximum 266.98 _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' 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 60939.85 57654.44 1783.05 o 4 0 0 7023.59 6430.42 164.56 o 6 0 0 365.89 365.59 62.61 o 1 1 0 2000.81 1378.11 325.07 o 2 1 0 76.39 30.26 5.77 o 3 1 0 5395.17 5435.16 73.17 o 4 1 0 482.29 410.49 43.62 o 5 1 0 2136.90 2099.12 83.08 o 6 1 0 81.18 37.62 24.53 o 0 2 0 1163.63 1052.19 34.77 o 1 2 0 35962.48 43999.91 382.11 o 2 2 0 432.52 307.69 10.15 o 3 2 0 4892.94 4907.42 225.26 o 4 2 0 2117.20 2106.03 66.02 o 5 2 0 148.15 144.42 25.91 o 6 2 0 311.51 302.85 90.66 o 1 3 0 243.06 219.83 7.81 o 2 3 0 454.68 419.58 22.58 o 3 3 0 23.79 24.09 6.88 o 4 3 0 3347.93 3336.09 64.33 o 5 3 0 83.41 64.47 16.91 o 6 3 0 450.04 482.52 81.23 o 0 4 0 12263.05 12755.42 127.81 o 1 4 0 8949.13 9772.10 219.83 o 2 4 0 4181.53 3871.15 100.82 o 3 4 0 2069.05 2064.42 53.28 o 4 4 0 4455.30 4441.16 112.56 o 5 4 0 293.20 382.66 71.15 o 1 5 0 28.71 26.38 7.13 o 2 5 0 1750.74 1693.34 40.85 o 3 5 0 132.23 123.17 16.31 o 4 5 0 1503.35 1544.53 95.58 o 5 5 0 1910.07 2052.90 92.49 o 6 5 0 305.85 469.63 110.64 o 0 6 0 31093.16 34635.26 290.00 o 1 6 0 263.09 253.53 23.92 o 2 6 0 9917.94 9670.48 145.45 o 3 6 0 2104.69 2030.85 51.75 o 4 6 0 2980.18 2947.51 70.69 o 5 6 0 613.10 645.07 43.20 o 1 7 0 1319.27 1329.92 38.82 o 2 7 0 352.49 311.86 28.52 o 3 7 0 7080.96 7191.28 105.31 o 4 7 0 228.65 195.83 23.96 o 5 7 0 1838.96 2024.34 66.97 o 0 8 0 2715.61 2529.81 109.83 o 1 8 0 1399.38 1335.07 48.35 o 2 8 0 978.78 1058.44 34.79 o 3 8 0 59.13 86.13 16.18 o 4 8 0 40.83 37.06 16.53 o 5 8 0 71.89 67.68 28.44 o 1 9 0 65.54 33.78 34.09 o 2 9 0 1424.83 1366.08 51.38 o 3 9 0 32.72 26.36 13.39 o 4 9 0 1363.87 1476.52 67.52 o 0 10 0 1800.91 1841.79 110.07 o 1 10 0 739.79 672.30 47.52 o 2 10 0 448.98 445.53 45.92 o 3 10 0 303.97 289.60 37.16 o 4 10 0 42.91 31.02 21.08 o 1 11 0 71.31 51.09 21.42 o 2 11 0 28.71 29.16 21.37 o 3 11 0 610.53 733.92 60.86 o 0 12 0 2120.72 2183.27 136.58 o 1 12 0 52.93 59.23 25.67 o 2 12 0 2364.12 2570.24 100.06 o 1 13 0 23.39 -0.40 33.47 o 1 0 1 7311.84 7207.17 202.02 o 2 0 1 7598.83 8172.85 132.20 o 3 0 1 5522.50 4892.05 173.76 o 4 0 1 412.61 388.49 29.72 o 5 0 1 1395.20 1379.88 111.99 o 6 0 1 294.87 269.90 39.42 o -6 1 1 2298.41 2244.17 124.81 o -5 1 1 1028.24 896.69 49.89 o -4 1 1 5947.42 6012.79 112.67 o -3 1 1 1355.06 1345.91 35.20 o -2 1 1 3789.76 3737.79 59.31 o -1 1 1 2215.46 2221.40 44.84 o 0 1 1 347.36 358.46 7.06 o 1 1 1 2085.83 2201.51 114.95 o 2 1 1 3778.40 3950.49 97.97 o 3 1 1 1307.51 1241.92 34.50 o 4 1 1 5308.21 5164.44 175.75 o 5 1 1 1053.15 1082.84 55.33 o 6 1 1 2079.30 2436.86 95.04 o -6 2 1 276.23 226.92 57.74 o -5 2 1 341.18 306.66 41.61 o -4 2 1 2925.86 2917.17 118.99 o -3 2 1 3760.84 3820.53 91.34 o -2 2 1 12217.42 13221.06 251.13 o -1 2 1 14607.00 15742.02 383.52 o 0 2 1 9506.03 9366.49 158.60 o 1 2 1 14354.34 13926.96 1250.64 o 2 2 1 12334.13 12956.52 198.66 o 3 2 1 3613.17 3717.21 87.40 o 4 2 1 2830.55 2916.91 75.00 o 5 2 1 361.90 361.25 33.44 o 6 2 1 312.75 308.45 65.22 o -6 3 1 103.20 70.37 31.65 o -5 3 1 3078.54 3496.45 214.89 o -4 3 1 583.30 557.19 41.13 o -3 3 1 7183.31 7243.69 121.03 o -2 3 1 979.35 891.21 28.54 o -1 3 1 1819.78 1794.40 94.97 o 0 3 1 19255.32 21285.46 359.65 o 1 3 1 1796.03 1843.81 59.87 o 2 3 1 955.21 949.46 30.67 o 3 3 1 6865.65 6967.20 92.38 o 4 3 1 576.53 585.17 28.79 o 5 3 1 2886.71 3126.75 182.29 o 6 3 1 101.21 86.33 43.97 o -5 4 1 400.50 446.43 38.90 o -4 4 1 2065.00 2177.57 110.96 o -3 4 1 2038.93 2018.22 54.86 o -2 4 1 11317.92 11300.21 171.10 o -1 4 1 4403.33 4421.77 99.87 o 0 4 1 15705.39 15351.55 202.57 o 1 4 1 4506.62 4492.76 58.30 o 2 4 1 11033.45 10265.60 339.55 o 3 4 1 1858.68 1994.15 94.90 o 4 4 1 2042.63 2155.96 155.80 o 5 4 1 382.89 458.26 45.49 o 6 4 1 484.00 590.90 92.56 o -5 5 1 944.31 994.28 74.11 o -4 5 1 2212.51 2099.54 65.17 o -3 5 1 653.10 681.15 33.23 o -2 5 1 4953.67 4841.97 81.11 o -1 5 1 138.88 142.23 11.84 o 0 5 1 2687.22 2876.80 39.69 o 1 5 1 108.84 113.42 14.90 o 2 5 1 4699.97 4780.19 120.30 o 3 5 1 824.35 840.97 22.87 o 4 5 1 2301.02 2069.16 63.65 o 5 5 1 1120.46 1103.24 48.43 o 6 5 1 758.69 787.11 98.34 o -5 6 1 1029.78 1207.86 57.43 o -4 6 1 176.52 175.23 24.29 o -3 6 1 5410.11 5121.04 119.18 o -2 6 1 61.23 35.13 8.56 o -1 6 1 14542.24 14646.89 128.41 o 0 6 1 379.05 401.04 18.44 o 1 6 1 15258.58 15466.25 286.42 o 2 6 1 59.17 47.54 9.46 o 3 6 1 5522.32 5319.36 144.78 o 4 6 1 159.81 158.92 20.79 o 5 6 1 955.43 1025.07 47.45 o -5 7 1 123.77 126.94 24.78 o -4 7 1 642.64 625.06 36.44 o -3 7 1 1405.94 1489.79 47.12 o -2 7 1 219.31 193.41 16.27 o -1 7 1 4443.88 4465.22 76.44 o 0 7 1 309.68 305.12 28.23 o 1 7 1 4323.05 4407.48 97.05 o 2 7 1 284.43 268.77 27.48 o 3 7 1 1282.70 1334.61 51.04 o 4 7 1 668.41 656.13 37.00 o 5 7 1 134.48 110.28 23.73 o -5 8 1 295.69 309.84 44.82 o -4 8 1 2408.80 2340.30 71.92 o -3 8 1 852.04 822.11 37.26 o -2 8 1 7717.45 7800.56 176.47 o -1 8 1 1683.41 1584.50 67.09 o 0 8 1 8637.44 8231.54 147.24 o 1 8 1 1675.20 1505.43 59.13 o 2 8 1 8174.52 8268.41 199.70 o 3 8 1 877.73 885.84 50.27 o 4 8 1 2542.40 2440.02 80.96 o 5 8 1 317.90 320.25 77.13 o -4 9 1 298.39 332.64 32.34 o -3 9 1 745.46 786.87 38.54 o -2 9 1 128.32 87.02 18.18 o -1 9 1 261.43 202.14 25.01 o 0 9 1 380.03 337.08 36.53 o 1 9 1 293.81 274.72 33.45 o 2 9 1 118.07 71.05 18.08 o 3 9 1 726.92 779.92 43.26 o 4 9 1 287.76 317.52 31.29 o -4 10 1 273.50 326.56 44.84 o -3 10 1 1600.33 1706.12 100.77 o -2 10 1 2210.72 2243.73 70.27 o -1 10 1 1745.86 1696.85 77.62 o 0 10 1 3588.14 3698.74 148.73 o 1 10 1 1763.62 1634.10 72.46 o 2 10 1 2012.44 2112.29 69.95 o 3 10 1 1485.84 1483.19 73.25 o 4 10 1 247.18 242.70 52.47 o -3 11 1 623.13 808.55 72.79 o -2 11 1 342.32 285.12 33.73 o -1 11 1 569.06 591.57 47.43 o 0 11 1 623.06 615.32 80.12 o 1 11 1 608.40 615.75 47.40 o 2 11 1 391.05 447.79 43.99 o 3 11 1 720.02 757.76 75.77 o -2 12 1 445.53 492.02 48.14 o -1 12 1 2138.51 2329.62 97.12 o 0 12 1 84.06 46.21 26.42 o 1 12 1 2215.08 2233.17 237.16 o 2 12 1 415.68 436.06 58.79 o -1 13 1 129.24 118.62 46.00 o 0 13 1 124.91 88.73 31.47 o 1 13 1 138.23 115.80 39.95 o 2 13 1 228.94 171.56 51.26 o 0 0 2 1208.23 1368.09 51.49 o 1 0 2 2194.54 2407.26 68.61 o 2 0 2 12436.53 14044.39 256.41 o 3 0 2 4752.29 5035.22 115.55 o 4 0 2 2711.18 2727.92 75.61 o 5 0 2 326.55 294.43 69.89 o 6 0 2 249.03 127.93 29.37 o -6 1 2 1729.47 1785.08 82.39 o -5 1 2 1550.66 1477.70 80.55 o -4 1 2 1426.24 1364.78 131.38 o -3 1 2 1021.86 945.72 47.75 o -2 1 2 757.02 823.71 39.75 o -1 1 2 356.21 318.02 9.50 o 0 1 2 458.35 443.79 10.98 o 1 1 2 445.82 391.15 15.01 o 2 1 2 798.47 786.19 34.22 o 3 1 2 1347.60 1188.48 37.13 o 4 1 2 1278.85 1122.87 43.44 o 5 1 2 1698.61 1734.26 60.76 o 6 1 2 1679.15 1702.33 78.88 o -6 2 2 118.48 64.96 38.33 o -5 2 2 1984.05 2032.15 99.91 o -4 2 2 9.27 10.26 16.87 o -3 2 2 12126.73 11917.62 209.27 o -2 2 2 6092.47 6456.65 100.90 o -1 2 2 31680.99 30643.85 654.90 o 0 2 2 9061.44 9610.74 114.80 o 1 2 2 32129.53 30328.43 1506.78 o 2 2 2 6534.12 6768.88 121.12 o 3 2 2 12595.52 12769.64 153.69 o 4 2 2 37.47 24.03 11.09 o 5 2 2 2058.29 2051.57 66.83 o 6 2 2 133.38 113.82 30.43 o -6 3 2 2410.07 2320.60 123.22 o -5 3 2 0.56 2.26 11.71 o -4 3 2 2606.87 2485.62 105.20 o -3 3 2 390.24 363.23 21.26 o -2 3 2 2612.11 2362.68 94.87 o -1 3 2 1091.28 1085.89 22.25 o 0 3 2 1006.39 1022.99 36.74 o 1 3 2 1112.37 1132.38 30.88 o 2 3 2 2781.71 2539.16 63.33 o 3 3 2 411.92 414.89 19.67 o 4 3 2 2946.56 2827.28 105.52 o 5 3 2 0.23 -8.80 13.45 o 6 3 2 2534.49 2651.53 153.50 o -5 4 2 704.19 691.54 85.05 o -4 4 2 19.19 6.56 11.77 o -3 4 2 8505.04 8762.16 145.84 o -2 4 2 3889.03 4025.50 64.88 o -1 4 2 25601.48 25765.82 561.53 o 0 4 2 8242.13 8080.09 66.21 o 1 4 2 25111.01 24691.97 728.44 o 2 4 2 3826.07 3762.56 79.08 o 3 4 2 8495.14 8377.77 165.81 o 4 4 2 59.95 40.02 14.99 o 5 4 2 728.75 749.60 42.54 o 6 4 2 73.21 48.40 44.77 o -5 5 2 832.38 832.04 47.63 o -4 5 2 1136.40 1134.38 48.50 o -3 5 2 3209.34 3144.36 127.09 o -2 5 2 1082.67 1157.41 41.53 o -1 5 2 3987.06 3989.64 84.99 o 0 5 2 2461.32 2747.70 90.68 o 1 5 2 4198.17 4470.27 136.31 o 2 5 2 1071.61 1114.10 33.34 o 3 5 2 3476.85 3299.25 65.11 o 4 5 2 1064.56 993.79 45.23 o 5 5 2 902.25 955.84 50.13 o 6 5 2 592.48 589.96 93.41 o -5 6 2 96.24 87.27 22.90 o -4 6 2 909.79 884.16 70.10 o -3 6 2 160.45 224.54 34.49 o -2 6 2 7061.71 6649.60 147.52 o -1 6 2 1201.85 1075.30 44.89 o 0 6 2 6096.92 5689.95 64.33 o 1 6 2 1200.43 1184.05 38.56 o 2 6 2 6974.32 6886.90 177.77 o 3 6 2 162.13 161.32 21.90 o 4 6 2 932.13 878.81 39.96 o 5 6 2 101.34 84.17 21.25 o -5 7 2 891.39 975.15 49.15 o -4 7 2 552.28 612.15 39.82 o -3 7 2 256.40 277.10 24.64 o -2 7 2 2242.36 2345.57 73.76 o -1 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2323.85 2526.54 82.27 o 4 10 2 298.79 369.38 64.81 o -3 11 2 268.09 293.29 51.67 o -2 11 2 1294.15 1334.31 60.53 o -1 11 2 323.03 311.86 41.68 o 0 11 2 214.65 136.77 30.06 o 1 11 2 293.01 235.20 35.80 o 2 11 2 1251.96 1272.34 66.15 o 3 11 2 269.65 278.68 97.71 o -2 12 2 646.50 716.63 56.72 o -1 12 2 191.01 192.80 37.10 o 0 12 2 1264.17 1335.22 75.59 o 1 12 2 197.88 189.60 35.07 o 2 12 2 624.19 710.58 68.15 o -1 13 2 249.89 278.96 61.36 o 0 13 2 378.97 449.01 55.56 o 1 13 2 251.74 142.11 53.29 o 2 13 2 525.41 581.68 69.53 o 1 0 3 71278.55 64437.18 744.55 o 2 0 3 32.32 23.86 5.39 o 3 0 3 15828.54 15870.46 353.92 o 4 0 3 66.62 20.47 12.18 o 5 0 3 1096.83 1085.78 56.95 o 6 0 3 7.65 2.05 22.35 o -6 1 3 408.84 320.51 45.15 o -5 1 3 167.49 143.00 27.45 o -4 1 3 5147.44 4964.72 152.62 o -3 1 3 3579.14 3520.85 156.08 o -2 1 3 4859.26 4891.82 88.78 o -1 1 3 8389.92 8247.11 351.53 o 0 1 3 456.02 490.13 35.29 o 1 1 3 8491.07 9532.40 256.78 o 2 1 3 4874.08 4956.45 150.36 o 3 1 3 3760.55 3711.77 81.49 o 4 1 3 5509.87 5471.67 172.46 o 5 1 3 212.57 154.28 25.04 o 6 1 3 542.92 504.69 53.89 o -6 2 3 591.29 571.41 61.69 o -5 2 3 501.54 543.17 35.87 o -4 2 3 4090.43 3718.16 215.63 o -3 2 3 1647.63 1693.71 98.49 o -2 2 3 12351.44 12043.10 144.50 o -1 2 3 2764.79 2954.22 68.57 o 0 2 3 49245.46 46422.22 588.48 o 1 2 3 2911.81 2922.09 43.02 o 2 2 3 11883.14 10957.87 225.39 o 3 2 3 1496.26 1585.95 38.17 o 4 2 3 3965.89 3715.11 87.12 o 5 2 3 453.41 459.23 35.77 o 6 2 3 533.11 484.55 78.84 o -6 3 3 198.26 164.67 59.73 o -5 3 3 2084.75 2024.56 97.93 o -4 3 3 41.55 25.03 11.22 o -3 3 3 2376.06 2151.79 65.35 o -2 3 3 214.87 214.52 20.63 o -1 3 3 2293.73 2395.29 56.80 o 0 3 3 1207.36 1128.13 17.50 o 1 3 3 2141.05 2075.11 78.95 o 2 3 3 203.70 241.58 16.86 o 3 3 3 2306.40 2166.31 63.85 o 4 3 3 40.42 32.22 10.30 o 5 3 3 2081.85 2264.93 115.67 o 6 3 3 206.31 171.24 41.86 o -5 4 3 1118.77 1215.49 127.44 o -4 4 3 2138.56 2288.32 70.06 o -3 4 3 6015.74 6653.02 269.97 o -2 4 3 5296.17 5230.45 106.14 o 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