#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:46:42 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181094 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/74/2217426.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_2217426_Fobs loop_ _publ_author_name 'Cunha-Silva, Lu\'is' 'Brand\~ao, Paula' 'Rocha, Jo\~ao' 'Almeida Paz, Filipe A.' _publ_section_title ; The dehydrated copper silicate Na~2~[Cu~2~Si~4~O~11~]: a three-dimensional microporous framework with a linear Si---O---Si linkage ; _journal_coeditor_code BR2065 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first i13 _journal_page_last i14 _journal_volume 64 _journal_year 2008 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 96.390 _cell_angle_beta 97.281 _cell_angle_gamma 100.461 _cell_length_a 5.1902 _cell_length_b 6.2986 _cell_length_c 8.1964 _exptl_crystal_F_000 223.94 _reflns_d_resolution_high 0.8008 _cod_data_source_file br2065Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title 'I in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 91.15 _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' 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 0 0 76.19 88.99 3.82 o 2 0 0 641.80 739.87 18.75 o 3 0 0 3193.01 3746.64 78.31 o 4 0 0 474.70 496.34 14.59 o 5 0 0 5.39 5.90 8.68 o 6 0 0 0.02 -4.34 10.51 o -6 1 0 9.16 4.17 11.46 o -5 1 0 20.59 18.41 9.20 o -4 1 0 6031.23 6632.83 144.38 o -3 1 0 5.00 4.17 9.72 o -2 1 0 10.10 5.38 2.43 o -1 1 0 1408.69 1489.54 23.88 o 1 1 0 164.88 193.34 5.38 o 2 1 0 370.42 457.62 11.29 o 3 1 0 6217.39 6985.14 90.64 o 4 1 0 126.58 111.13 19.62 o 5 1 0 242.43 228.85 15.97 o 6 1 0 903.33 777.98 35.51 o -5 2 0 11.29 23.44 6.77 o -4 2 0 981.14 980.27 27.00 o -3 2 0 379.29 398.41 16.93 o -2 2 0 42.84 66.68 4.69 o -1 2 0 4745.54 4821.72 47.58 o 0 2 0 68.75 77.09 6.34 o 1 2 0 887.05 760.88 19.01 o 2 2 0 167.76 163.65 5.73 o 3 2 0 103.14 106.96 5.21 o 4 2 0 22.21 29.78 16.58 o 5 2 0 151.42 138.21 13.02 o -5 3 0 506.77 473.94 21.97 o -4 3 0 70.95 88.55 9.64 o -3 3 0 2513.25 2583.54 53.22 o -2 3 0 174.40 166.52 5.82 o -1 3 0 2716.50 3035.95 38.20 o 0 3 0 191.66 210.19 9.81 o 1 3 0 1613.26 1743.31 29.34 o 2 3 0 434.39 455.80 12.68 o 3 3 0 134.06 165.56 21.53 o 4 3 0 1547.71 1671.17 53.91 o 5 3 0 6.53 2.43 7.99 o -6 4 0 102.45 95.41 13.54 o -5 4 0 232.15 206.80 13.72 o -4 4 0 162.70 147.07 10.51 o -3 4 0 1746.74 1803.48 36.98 o -2 4 0 26.72 27.96 5.82 o -1 4 0 221.31 212.53 9.64 o 0 4 0 3800.50 3899.71 62.94 o 1 4 0 21.54 7.12 5.21 o 2 4 0 593.42 622.05 33.60 o 3 4 0 120.94 133.96 22.57 o 4 4 0 210.30 194.21 12.07 o -5 5 0 83.96 90.38 13.02 o -4 5 0 1062.36 1061.61 34.21 o -3 5 0 53.90 50.27 13.89 o -2 5 0 474.82 500.25 17.10 o -1 5 0 77.83 84.73 15.89 o 0 5 0 732.99 865.06 34.55 o 1 5 0 25.48 24.14 7.73 o 2 5 0 749.67 746.64 32.38 o 3 5 0 1113.34 1147.56 45.15 o 4 5 0 27.49 21.36 9.20 o -5 6 0 341.55 299.44 15.19 o -4 6 0 943.95 942.67 29.00 o -3 6 0 0.90 -3.82 6.69 o -2 6 0 1521.66 1630.19 42.80 o -1 6 0 488.83 491.91 21.27 o 0 6 0 103.61 123.72 20.23 o 1 6 0 742.71 761.66 27.00 o 2 6 0 187.29 175.46 15.45 o 3 6 0 3.88 -1.82 11.89 o -3 7 0 266.16 260.63 11.63 o -2 7 0 383.71 390.16 20.66 o -1 7 0 75.27 90.55 10.07 o 0 7 0 25.09 33.86 21.18 o 1 7 0 1198.38 1326.32 79.53 o -1 -7 1 1081.16 1202.43 52.44 o 0 -7 1 307.75 313.85 29.61 o 1 -7 1 289.50 314.54 28.74 o 2 -7 1 118.08 107.57 9.81 o 3 -7 1 176.89 169.21 9.20 o -3 -6 1 28.14 24.57 12.59 o -2 -6 1 14.70 11.55 9.90 o -1 -6 1 687.58 755.23 26.91 o 0 -6 1 6.91 10.33 15.11 o 1 -6 1 67.43 70.06 11.29 o 2 -6 1 2133.91 2280.37 46.62 o 3 -6 1 277.61 257.16 11.89 o 4 -6 1 2.76 -4.60 6.42 o -4 -5 1 19.74 6.42 8.86 o -3 -5 1 2.08 10.24 9.90 o -2 -5 1 1358.30 1470.18 40.80 o -1 -5 1 61.01 63.03 13.54 o 0 -5 1 4.78 -1.82 13.72 o 1 -5 1 172.77 175.03 15.45 o 2 -5 1 1387.76 1496.83 32.82 o 3 -5 1 212.38 212.10 11.20 o 4 -5 1 76.45 74.92 11.37 o 5 -5 1 1462.45 1362.79 42.63 o -4 -4 1 45.24 45.84 11.72 o -3 -4 1 12.13 15.80 15.37 o -2 -4 1 4643.34 4899.16 69.54 o -1 -4 1 221.67 246.22 16.32 o 0 -4 1 1805.38 1736.45 34.99 o 1 -4 1 2504.28 2571.12 40.28 o 2 -4 1 35.20 33.77 6.34 o 3 -4 1 413.77 414.12 16.41 o 4 -4 1 42.45 52.61 9.03 o 5 -4 1 320.95 291.80 17.19 o -5 -3 1 2.64 -7.12 7.12 o -4 -3 1 1003.65 1083.75 40.46 o -3 -3 1 763.33 771.03 24.48 o -2 -3 1 3.31 2.95 11.37 o -1 -3 1 1200.92 1221.27 27.52 o 0 -3 1 162.06 168.34 7.90 o 1 -3 1 3428.83 3513.88 67.20 o 2 -3 1 416.83 485.49 15.97 o 3 -3 1 1975.59 2067.66 42.98 o 4 -3 1 1301.55 1328.32 33.77 o 5 -3 1 53.76 55.82 8.07 o -5 -2 1 173.64 167.99 14.06 o -4 -2 1 1.50 -1.13 15.28 o -3 -2 1 643.46 663.21 21.18 o -2 -2 1 481.49 619.19 35.16 o -1 -2 1 4813.38 5017.40 61.55 o 0 -2 1 300.54 274.87 8.33 o 1 -2 1 18.68 19.01 7.47 o 2 -2 1 3581.64 3891.72 48.18 o 3 -2 1 5.75 6.25 8.77 o 4 -2 1 236.09 222.17 9.98 o 5 -2 1 121.80 137.26 11.81 o 6 -2 1 466.60 429.75 26.57 o -6 -1 1 12.11 4.86 12.24 o -5 -1 1 2992.96 2925.69 85.69 o -4 -1 1 86.28 102.27 10.68 o -3 -1 1 546.27 591.06 18.75 o -2 -1 1 1137.49 1361.83 28.91 o -1 -1 1 409.88 446.33 13.11 o 0 -1 1 83.46 75.01 4.08 o 1 -1 1 3.20 5.90 4.95 o 2 -1 1 2728.36 2907.89 52.26 o 3 -1 1 354.89 420.29 14.59 o 4 -1 1 103.11 98.71 8.42 o 5 -1 1 1093.11 1084.10 49.57 o 6 -1 1 37.07 12.42 12.68 o -6 0 1 77.58 79.09 14.06 o -5 0 1 337.93 319.84 19.71 o -4 0 1 149.69 156.10 9.90 o -3 0 1 147.82 187.01 13.80 o -2 0 1 7108.25 8605.08 99.93 o -1 0 1 168.31 181.97 9.12 o 1 0 1 4377.55 4561.61 54.26 o 2 0 1 8.04 9.12 2.26 o 3 0 1 1051.07 1039.56 23.09 o 4 0 1 51.73 39.94 6.95 o 5 0 1 709.02 690.90 21.70 o 6 0 1 41.27 7.12 12.15 o -5 1 1 13.64 8.33 5.90 o -4 1 1 1856.93 1991.44 53.05 o -3 1 1 406.36 467.86 14.50 o -2 1 1 160.03 175.03 9.03 o -1 1 1 51.74 43.15 2.17 o 0 1 1 2489.62 2157.96 30.04 o 1 1 1 3696.10 3869.06 47.49 o 2 1 1 175.49 196.82 6.16 o 3 1 1 4672.95 4794.80 69.54 o 4 1 1 165.64 146.12 9.46 o 5 1 1 107.04 113.47 15.11 o -5 2 1 33.30 19.53 6.69 o -4 2 1 2302.98 2303.90 52.61 o -3 2 1 1014.15 1035.66 21.18 o -2 2 1 24.18 32.38 2.95 o -1 2 1 6996.47 6827.13 61.99 o 0 2 1 3.94 10.33 5.04 o 1 2 1 54.53 74.14 3.73 o 2 2 1 433.03 453.19 12.07 o 3 2 1 316.78 334.68 13.72 o 4 2 1 220.30 234.15 25.52 o 5 2 1 1.00 -2.43 9.29 o -6 3 1 7.23 12.15 10.16 o -5 3 1 1704.89 1670.56 44.45 o -4 3 1 2.50 3.65 11.46 o -3 3 1 377.03 355.69 10.42 o -2 3 1 290.48 285.20 8.33 o -1 3 1 1627.40 1642.60 29.34 o 0 3 1 1478.95 1650.68 28.91 o 1 3 1 16.34 17.28 5.38 o 2 3 1 5266.78 5745.64 80.22 o 3 3 1 0.53 2.60 14.59 o 4 3 1 271.10 254.46 13.63 o 5 3 1 183.40 169.73 12.15 o -6 4 1 2.90 5.99 10.59 o -5 4 1 597.31 630.30 25.00 o -4 4 1 9.27 7.47 7.73 o -3 4 1 219.20 213.23 17.71 o -2 4 1 2087.13 2235.92 36.90 o -1 4 1 3.30 1.65 3.65 o 0 4 1 1251.99 1372.34 36.38 o 1 4 1 0.46 1.04 5.38 o 2 4 1 7.35 4.60 15.63 o 3 4 1 99.00 102.19 13.63 o 4 4 1 70.27 74.23 10.51 o -5 5 1 9.19 -2.00 9.72 o -4 5 1 487.10 513.10 22.14 o -3 5 1 320.07 349.79 23.18 o -2 5 1 5.18 3.13 13.98 o -1 5 1 37.55 38.20 5.64 o 0 5 1 877.07 913.15 27.00 o 1 5 1 195.22 189.09 8.68 o 2 5 1 4.46 -4.08 7.90 o 3 5 1 1492.98 1481.21 55.13 o -4 6 1 2025.78 2028.16 51.14 o -3 6 1 127.95 141.86 8.16 o -2 6 1 5.25 3.30 8.42 o -1 6 1 2911.81 3161.40 76.49 o 0 6 1 244.77 227.55 9.98 o 1 6 1 50.67 48.10 11.20 o 2 6 1 1.22 -2.78 10.24 o -3 7 1 32.75 36.46 9.81 o -2 7 1 35.87 32.12 10.85 o -1 7 1 1389.06 1402.29 45.32 o -1 -7 2 230.83 276.17 29.87 o 0 -7 2 312.74 310.81 29.34 o 1 -7 2 319.93 353.44 42.89 o 2 -7 2 113.43 113.99 9.72 o 3 -7 2 0.20 -2.00 7.29 o -3 -6 2 534.75 522.47 27.96 o -2 -6 2 2.44 0.35 8.33 o -1 -6 2 40.36 42.02 19.10 o 0 -6 2 2211.66 2368.58 62.60 o 1 -6 2 9.15 15.45 12.42 o 2 -6 2 595.00 664.94 29.43 o 3 -6 2 643.12 676.84 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61.03 o -2 -2 2 110.96 127.28 11.03 o -1 -2 2 10.70 9.64 5.82 o 0 -2 2 2924.69 2278.81 29.00 o 1 -2 2 2.39 7.12 6.25 o 2 -2 2 1003.23 1040.78 25.00 o 3 -2 2 112.64 104.62 9.81 o 4 -2 2 1638.63 1687.23 48.88 o 5 -2 2 2.59 -1.48 6.51 o 6 -2 2 172.04 179.54 18.49 o -6 -1 2 9.67 20.49 12.68 o -5 -1 2 753.64 815.31 38.98 o -4 -1 2 1055.32 1302.80 46.71 o -3 -1 2 281.66 319.49 11.20 o -2 -1 2 2815.66 3777.64 49.14 o -1 -1 2 19.99 27.09 5.73 o 0 -1 2 8308.34 6141.79 56.00 o 1 -1 2 135.24 125.54 7.29 o 2 -1 2 3096.98 3214.62 37.94 o 3 -1 2 628.81 656.09 23.27 o 4 -1 2 0.40 -1.39 5.73 o 5 -1 2 999.25 1025.32 33.95 o 6 -1 2 11.11 31.78 15.80 o -5 0 2 155.91 159.66 9.03 o -4 0 2 1205.96 1299.67 37.85 o -3 0 2 20.67 26.05 8.60 o -2 0 2 6492.85 8030.52 64.85 o -1 0 2 482.02 465.26 13.20 o 0 0 2 350.48 283.20 8.68 o 1 0 2 5354.83 5074.53 62.16 o 2 0 2 341.72 382.09 13.11 o 3 0 2 311.59 291.36 9.20 o 4 0 2 219.12 202.03 11.20 o 5 0 2 1149.33 1088.96 31.34 o -6 1 2 1444.45 1325.89 96.54 o -5 1 2 0.46 8.25 7.99 o -4 1 2 303.70 298.31 15.02 o -3 1 2 511.76 566.84 16.06 o -2 1 2 7.12 25.09 3.91 o -1 1 2 12.99 33.34 6.69 o 0 1 2 33.96 33.16 3.73 o 1 1 2 7836.45 7138.38 81.70 o 2 1 2 3.83 10.68 4.34 o 3 1 2 9.85 2.69 4.86 o 4 1 2 1658.99 1740.19 44.80 o 5 1 2 2.84 -7.90 9.81 o -6 2 2 970.49 924.09 44.10 o -5 2 2 3.34 7.03 5.47 o -4 2 2 327.23 344.15 14.24 o -3 2 2 7987.55 8681.83 85.34 o -2 2 2 587.19 645.58 17.02 o -1 2 2 716.09 638.98 17.80 o 0 2 2 86.99 56.43 4.17 o 1 2 2 391.48 392.68 13.80 o 2 2 2 49.24 40.98 6.69 o 3 2 2 392.72 381.83 15.80 o 4 2 2 1197.70 1227.52 44.80 o 5 2 2 34.56 41.07 12.94 o -6 3 2 72.41 71.97 14.76 o -5 3 2 425.71 402.23 18.41 o -4 3 2 4.28 -4.34 5.12 o -3 3 2 1005.23 998.15 25.52 o -2 3 2 50.43 52.44 4.17 o -1 3 2 807.77 786.57 18.23 o 0 3 2 5713.47 5477.89 60.08 o 1 3 2 21.26 24.92 8.25 o 2 3 2 2321.90 2350.00 50.79 o 3 3 2 369.34 416.64 15.63 o 4 3 2 3.44 -8.33 8.33 o -6 4 2 7.35 2.95 11.20 o -5 4 2 249.29 245.35 15.19 o -4 4 2 1165.16 1266.07 37.33 o -3 4 2 151.12 125.63 8.51 o -2 4 2 2960.24 3026.40 57.13 o -1 4 2 39.35 42.19 5.12 o 0 4 2 113.88 118.33 14.41 o 1 4 2 610.08 578.82 20.32 o 2 4 2 449.90 434.96 16.24 o 3 4 2 465.86 465.35 25.26 o 4 4 2 10.42 0.26 7.81 o -5 5 2 88.34 110.78 14.67 o -4 5 2 78.02 89.77 12.33 o -3 5 2 1.94 1.04 9.46 o -2 5 2 706.81 813.92 36.20 o -1 5 2 7.15 9.12 6.77 o 0 5 2 9.32 2.78 4.78 o 1 5 2 1496.02 1418.96 37.33 o 2 5 2 8.10 5.73 9.38 o 3 5 2 3.88 -9.55 10.16 o -4 6 2 124.13 140.47 8.77 o -3 6 2 1266.01 1389.35 43.32 o -2 6 2 8.31 4.43 9.20 o -1 6 2 235.47 225.21 13.89 o 0 6 2 1.61 5.21 6.16 o 1 6 2 154.42 136.04 13.02 o 2 6 2 18.20 15.89 12.85 o -3 7 2 318.06 295.62 15.02 o -2 7 2 0.41 -7.73 7.73 o -1 7 2 837.28 859.24 33.25 o -1 -7 3 95.09 90.55 24.05 o 0 -7 3 11.47 -8.94 19.45 o 1 -7 3 2.63 -3.04 18.67 o 2 -7 3 679.74 685.17 21.53 o 3 -7 3 67.23 76.23 9.55 o -3 -6 3 68.43 82.13 14.33 o -2 -6 3 364.10 388.77 30.65 o -1 -6 3 34.39 34.29 17.28 o 0 -6 3 1291.94 1356.71 49.31 o 1 -6 3 159.59 187.44 22.31 o 2 -6 3 49.45 33.08 12.59 o 3 -6 3 238.22 227.55 11.03 o 4 -6 3 69.78 74.32 7.73 o -4 -5 3 1354.70 1222.05 42.45 o -3 -5 3 0.56 5.56 14.85 o -2 -5 3 179.74 181.02 17.80 o -1 -5 3 76.57 65.55 12.94 o 0 -5 3 1180.71 1156.59 41.41 o 1 -5 3 30.07 28.74 9.46 o 2 -5 3 0.16 2.52 11.55 o 3 -5 3 2576.17 2778.88 60.43 o 4 -5 3 2.37 -6.77 7.38 o 5 -5 3 3.97 11.89 31.08 o -4 -4 3 1829.68 1977.03 65.55 o -3 -4 3 8.12 8.94 12.94 o -2 -4 3 1.00 0.52 10.68 o -1 -4 3 6676.52 6265.42 78.83 o 0 -4 3 72.30 57.13 9.81 o 1 -4 3 235.32 201.94 19.01 o 2 -4 3 1835.75 1914.60 42.54 o 3 -4 3 745.66 826.51 30.39 o 4 -4 3 4.41 9.12 8.25 o 5 -4 3 0.17 -10.24 10.24 o -5 -3 3 1688.12 1551.79 55.30 o -4 -3 3 63.01 60.43 18.67 o -3 -3 3 21.10 28.91 12.15 o -2 -3 3 919.15 999.19 30.30 o -1 -3 3 3053.83 2866.48 48.71 o 0 -3 3 109.00 96.19 7.90 o 1 -3 3 45.80 31.60 8.68 o 2 -3 3 5192.03 5552.20 69.89 o 3 -3 3 35.22 31.08 10.94 o 4 -3 3 299.03 295.10 16.24 o 5 -3 3 510.95 481.23 19.19 o -5 -2 3 1433.34 1446.91 39.94 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