#------------------------------------------------------------------------------ #$Date: 2010-05-06 17:22:57 +0300 (Thu, 06 May 2010) $ #$Revision: 1157 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2104695.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_2104695_Fobs loop_ _publ_author_name 'Cadoni, Marcella' 'Ferraris, Giovanni' _publ_section_title ; Two new silicate structures based on a rhodesite-type heteropolyhedral microporous framework ; _journal_coeditor_code WH5008 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 151 _journal_page_last 157 _journal_volume 66 _journal_year 2010 _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 92.578 _cell_angle_gamma 90.000 _cell_length_a 22.7681 _cell_length_b 6.9352 _cell_length_c 13.5789 _exptl_crystal_F_000 1608.00 _reflns_d_resolution_high 0.6583 _[local]_cod_data_source_file wh5008TR09sup2.hkl _[local]_cod_data_source_block TR09 #BEGIN Tags that were not found in dictionaries: _shelx_title ' TR09 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 454.23 _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 4 0 0 17273.55 16422.34 77.75 o 6 0 0 139315.73 136969.17 869.67 o 8 0 0 39376.99 34507.33 212.88 o 10 0 0 8298.91 10141.53 83.73 o 12 0 0 16290.59 16068.05 129.30 o 14 0 0 86.12 103.91 48.30 o 16 0 0 61747.27 61719.85 629.77 o 18 0 0 40376.72 40703.89 326.24 o 20 0 0 25302.50 25908.15 308.68 o 22 0 0 2309.94 1875.16 172.80 o 24 0 0 16424.46 15094.73 339.38 o 26 0 0 13501.26 13398.55 281.62 o 28 0 0 6562.82 6738.45 208.13 o 30 0 0 11622.28 11598.68 262.10 o 32 0 0 213.58 139.37 164.68 o 34 0 0 4443.04 4572.08 316.38 o 1 1 0 33850.48 30477.14 154.09 o 3 1 0 18833.07 19817.63 103.18 o 5 1 0 405.98 491.75 20.80 o 7 1 0 47080.75 44417.78 188.42 o 9 1 0 11645.14 11657.01 61.13 o 11 1 0 37862.67 35076.84 173.07 o 13 1 0 20226.04 20112.28 156.94 o 15 1 0 4858.04 4769.57 69.59 o 17 1 0 67593.90 65616.82 456.86 o 19 1 0 16481.38 16432.14 178.04 o 21 1 0 1269.25 1190.68 79.35 o 23 1 0 10137.16 9768.07 137.17 o 25 1 0 14.99 120.84 76.12 o 27 1 0 2037.40 2002.95 111.44 o 29 1 0 2963.95 3076.79 146.65 o 31 1 0 5233.72 5242.82 179.31 o 33 1 0 229.43 267.43 132.79 o 0 2 0 44050.28 46546.77 177.04 o 2 2 0 409.82 407.41 12.95 o 4 2 0 76887.35 78200.53 353.79 o 6 2 0 26887.15 28190.44 149.27 o 8 2 0 9733.15 10825.51 54.87 o 10 2 0 6452.16 6708.73 53.40 o 12 2 0 7330.50 7535.87 68.25 o 14 2 0 14496.45 15089.10 126.23 o 16 2 0 609.21 631.45 42.86 o 18 2 0 13620.11 13083.70 123.95 o 20 2 0 6172.48 5894.47 106.35 o 22 2 0 7779.76 7323.28 121.65 o 24 2 0 15528.83 15451.97 181.35 o 26 2 0 7185.72 7398.44 146.63 o 28 2 0 7452.44 7506.68 158.64 o 30 2 0 5902.86 5813.49 205.38 o 32 2 0 622.93 643.66 152.91 o 1 3 0 32.84 40.18 11.05 o 3 3 0 29217.01 29171.48 144.20 o 5 3 0 5658.76 7179.47 43.98 o 7 3 0 6617.29 6842.04 43.01 o 9 3 0 929.81 708.62 25.70 o 11 3 0 52619.93 51135.72 186.30 o 13 3 0 2368.13 2318.03 54.30 o 15 3 0 6039.80 6067.29 68.91 o 17 3 0 11743.94 12039.57 125.66 o 19 3 0 27955.13 26772.05 191.65 o 21 3 0 2026.32 2103.59 87.04 o 23 3 0 192.89 270.45 77.06 o 25 3 0 929.62 1008.72 101.97 o 27 3 0 1764.24 1705.42 131.64 o 29 3 0 2208.21 2214.30 161.92 o 31 3 0 2587.07 2477.87 187.60 o 0 4 0 143118.30 143728.66 1248.97 o 2 4 0 33.25 30.21 14.64 o 4 4 0 13434.99 14108.04 69.24 o 6 4 0 7394.11 7218.78 65.50 o 8 4 0 646.69 726.85 30.86 o 10 4 0 8.37 59.18 26.61 o 12 4 0 3951.73 3837.12 48.37 o 14 4 0 404.33 400.94 36.20 o 16 4 0 21874.23 21507.81 196.59 o 18 4 0 1934.38 1898.95 82.40 o 20 4 0 5793.65 5726.93 105.64 o 22 4 0 173.28 288.67 74.37 o 24 4 0 394.71 504.48 116.27 o 26 4 0 128.84 172.80 111.03 o 28 4 0 787.37 841.13 129.60 o 30 4 0 87.45 183.80 184.94 o 1 5 0 953.67 1017.34 23.37 o 3 5 0 66.81 74.06 26.80 o 5 5 0 4536.77 4803.94 54.82 o 7 5 0 6397.98 6448.83 63.98 o 9 5 0 7389.52 7233.49 65.71 o 11 5 0 2485.71 2411.52 55.08 o 13 5 0 904.74 962.48 33.32 o 15 5 0 111.51 139.36 39.76 o 17 5 0 3108.06 2989.72 69.87 o 19 5 0 457.36 512.06 55.37 o 21 5 0 5215.35 4745.59 152.12 o 23 5 0 4056.86 3826.06 145.45 o 25 5 0 893.74 922.24 126.57 o 27 5 0 1842.36 1818.05 148.50 o 29 5 0 206.96 223.64 215.80 o 0 6 0 9047.61 8593.76 137.05 o 2 6 0 19597.49 19417.82 133.16 o 4 6 0 15483.05 15098.97 121.04 o 6 6 0 621.40 581.46 47.55 o 8 6 0 1740.63 1821.44 54.79 o 10 6 0 1437.76 1341.49 48.28 o 12 6 0 598.54 624.29 61.14 o 14 6 0 85.17 166.04 63.15 o 16 6 0 6401.18 6429.64 109.95 o 18 6 0 49.27 66.94 98.44 o 20 6 0 1789.61 1773.06 123.55 o 22 6 0 5595.96 5382.39 174.92 o 24 6 0 371.16 322.44 134.75 o 26 6 0 1743.93 1844.98 174.74 o 28 6 0 1017.81 940.50 288.24 o 1 7 0 6250.86 6182.55 108.07 o 3 7 0 2743.20 2843.29 75.63 o 5 7 0 11963.96 11135.74 139.03 o 7 7 0 13654.60 13597.71 157.35 o 9 7 0 415.93 460.99 83.33 o 11 7 0 247.09 322.66 79.35 o 13 7 0 16749.96 16921.91 195.67 o 15 7 0 29066.15 29092.52 324.40 o 17 7 0 196.18 273.67 100.50 o 19 7 0 103.41 148.90 110.54 o 21 7 0 8884.32 8540.50 196.61 o 23 7 0 621.37 695.44 157.39 o 25 7 0 2174.97 2154.51 377.61 o 0 8 0 4565.66 4643.90 194.53 o 2 8 0 13958.51 14409.85 160.77 o 4 8 0 8616.63 8708.99 135.63 o 6 8 0 5156.81 5091.59 116.60 o 8 8 0 2144.97 2331.41 99.33 o 10 8 0 1544.21 1434.72 110.19 o 12 8 0 28.48 56.74 112.01 o 14 8 0 941.74 881.60 135.72 o 16 8 0 4129.64 4079.72 168.85 o 18 8 0 505.49 596.00 136.44 o 20 8 0 1070.89 1193.10 230.13 o 1 9 0 1947.94 2014.34 108.65 o 3 9 0 2288.75 2219.73 111.08 o 5 9 0 111.06 217.18 106.06 o 7 9 0 2785.99 3042.66 131.37 o 9 9 0 12278.19 12338.13 208.75 o 11 9 0 9858.94 10124.87 196.84 o 13 9 0 3961.85 4290.64 178.90 o 15 9 0 6346.04 6284.90 283.90 o 17 9 0 4149.71 4630.08 490.14 o 0 10 0 423.39 498.74 276.20 o 2 10 0 5291.20 5501.16 291.66 o 4 10 0 14492.22 14095.01 316.59 o 6 10 0 1148.81 1282.37 359.19 o 8 10 0 75.47 151.17 342.45 o -33 1 1 6163.86 6087.87 182.07 o -31 1 1 422.17 433.57 156.88 o -29 1 1 1765.28 1726.78 129.72 o -27 1 1 19.86 15.48 105.67 o -25 1 1 3186.28 3225.59 106.26 o -23 1 1 109.91 167.53 74.65 o -21 1 1 3665.89 3571.02 99.30 o -19 1 1 1537.71 1346.19 43.12 o -17 1 1 5410.17 5230.94 68.49 o -15 1 1 360.93 346.51 33.18 o -13 1 1 7822.11 7330.86 70.92 o -11 1 1 8254.61 8621.34 74.13 o -9 1 1 9442.20 11854.78 61.37 o -7 1 1 143.58 153.66 19.99 o -5 1 1 5593.78 6279.05 40.07 o -3 1 1 414.24 637.43 18.23 o -1 1 1 13.18 71.79 10.87 o 1 1 1 1046.37 858.57 14.00 o 3 1 1 8566.49 8308.60 35.16 o 5 1 1 5086.54 5171.75 41.04 o 7 1 1 555.33 498.40 23.00 o 9 1 1 32265.00 34835.79 170.96 o 11 1 1 20884.54 20708.91 129.23 o 13 1 1 4237.96 3856.77 63.90 o 15 1 1 364.52 344.81 46.68 o 17 1 1 737.07 822.80 58.49 o 19 1 1 10959.11 10515.06 117.04 o 21 1 1 4364.76 4072.23 95.76 o 23 1 1 427.71 487.86 72.55 o 25 1 1 1519.37 1545.15 99.46 o 27 1 1 5169.93 5341.45 155.02 o 29 1 1 29.77 126.73 117.81 o 31 1 1 5273.77 5068.07 149.58 o 33 1 1 1734.59 1813.12 143.10 o -32 2 1 59.39 178.55 162.13 o -30 2 1 329.58 346.21 153.40 o -28 2 1 4262.50 4302.47 140.85 o -26 2 1 11921.76 11785.43 173.26 o -24 2 1 4033.05 3784.55 114.07 o -22 2 1 3181.87 3178.21 104.96 o -20 2 1 7653.20 7291.09 104.80 o -18 2 1 23736.16 22995.33 149.16 o -16 2 1 282.53 325.64 40.32 o -14 2 1 210.31 266.46 35.47 o -12 2 1 179.62 208.19 29.58 o -10 2 1 425.89 465.62 29.85 o -8 2 1 21540.63 23828.83 194.14 o -6 2 1 7250.88 6920.55 50.08 o -4 2 1 10334.85 10157.13 54.85 o -2 2 1 799.38 699.78 15.99 o 0 2 1 23506.15 22594.65 65.08 o 2 2 1 8427.12 7674.71 35.54 o 4 2 1 17586.65 16707.49 82.01 o 6 2 1 15799.87 14831.03 63.16 o 8 2 1 24514.75 25746.77 176.85 o 10 2 1 907.13 710.35 23.33 o 12 2 1 6875.03 6548.42 55.70 o 14 2 1 368.28 398.59 44.30 o 16 2 1 434.17 423.16 54.80 o 18 2 1 8209.08 7644.07 126.86 o 20 2 1 667.98 697.85 70.31 o 22 2 1 1373.13 1433.17 81.31 o 24 2 1 5447.94 5536.74 118.48 o 26 2 1 8590.57 8514.46 152.34 o 28 2 1 761.44 737.48 120.40 o 30 2 1 851.08 928.65 153.43 o 32 2 1 1586.06 1631.90 169.67 o -31 3 1 4108.58 4145.98 207.11 o -29 3 1 8492.58 8771.85 200.46 o -27 3 1 2161.14 2146.85 141.96 o -25 3 1 93.26 210.56 108.07 o -23 3 1 989.86 935.73 93.27 o -21 3 1 417.19 376.72 68.64 o -19 3 1 5834.90 5617.80 115.49 o -17 3 1 43810.67 42544.99 323.01 o -15 3 1 9314.48 9512.76 81.74 o -13 3 1 6020.70 5839.82 69.94 o -11 3 1 20735.91 21019.15 121.80 o -9 3 1 25158.84 25378.90 103.24 o -7 3 1 39763.67 39018.37 143.00 o -5 3 1 20064.65 21533.04 107.47 o -3 3 1 31232.65 31831.24 139.34 o -1 3 1 35917.00 38042.29 160.35 o 1 3 1 83.95 104.22 13.62 o 3 3 1 10.81 31.14 12.75 o 5 3 1 697.43 615.48 18.28 o 7 3 1 24057.21 23613.43 138.66 o 9 3 1 8942.59 8767.53 64.73 o 11 3 1 7063.38 6967.79 63.80 o 13 3 1 18580.82 18935.68 118.40 o 15 3 1 24767.76 24717.25 177.30 o 17 3 1 28456.38 27610.72 189.07 o 19 3 1 2200.30 2176.97 80.92 o 21 3 1 1196.79 1209.36 82.58 o 23 3 1 9825.37 9652.40 142.29 o 25 3 1 22.03 66.49 81.51 o 27 3 1 3185.86 3121.46 141.91 o 29 3 1 356.28 351.46 150.51 o 31 3 1 80.16 139.93 164.86 o -30 4 1 12071.08 11838.26 269.06 o -28 4 1 1576.34 1559.15 146.80 o -26 4 1 585.52 601.17 122.78 o -24 4 1 19768.54 19386.24 250.40 o -22 4 1 15097.23 14630.04 211.78 o -20 4 1 4509.65 4812.10 108.45 o -18 4 1 4164.83 4435.57 97.75 o -16 4 1 2978.51 3014.30 57.64 o -14 4 1 25501.39 24817.91 170.68 o -12 4 1 161.69 188.51 20.45 o -10 4 1 8794.78 8430.76 59.43 o -8 4 1 587.64 641.16 32.34 o -6 4 1 12635.38 12331.99 84.33 o -4 4 1 42535.56 41871.11 204.07 o -2 4 1 22591.76 22787.31 112.38 o 0 4 1 73313.60 72456.73 218.78 o 2 4 1 15469.03 14799.87 95.86 o 4 4 1 20006.62 19836.75 78.83 o 6 4 1 14635.85 13876.84 88.95 o 8 4 1 1572.46 1531.19 29.98 o 10 4 1 14671.80 14166.54 84.46 o 12 4 1 821.57 856.53 36.90 o 14 4 1 6452.91 6212.71 71.83 o 16 4 1 5465.74 5194.20 48.48 o 18 4 1 626.86 542.00 71.47 o 20 4 1 11430.83 11292.72 133.86 o 22 4 1 11620.85 11607.14 142.50 o 24 4 1 9479.71 9511.41 138.97 o 26 4 1 2195.23 2144.65 141.87 o 28 4 1 11712.75 11732.18 255.13 o 30 4 1 20478.23 20599.26 373.05 o -29 5 1 417.63 522.38 266.71 o -27 5 1 183.81 307.37 133.61 o -25 5 1 6465.51 6375.85 175.21 o -23 5 1 1931.40 2105.26 129.84 o -21 5 1 1608.26 1568.84 105.65 o -19 5 1 1433.55 1367.45 78.86 o -17 5 1 3500.92 3412.80 65.28 o -15 5 1 9493.62 9306.74 81.39 o -13 5 1 31421.30 30190.45 232.13 o -11 5 1 22333.34 22617.19 258.92 o -9 5 1 1310.42 1390.61 48.35 o -7 5 1 50047.50 49584.80 285.63 o -5 5 1 7430.59 7639.01 61.77 o -3 5 1 703.73 627.98 27.36 o -1 5 1 5220.54 5505.71 47.23 o 1 5 1 3528.30 3374.28 39.55 o 3 5 1 106.93 109.82 30.92 o 5 5 1 4160.51 3898.76 68.98 o 7 5 1 27094.57 26734.68 153.06 o 9 5 1 1475.77 1431.13 53.42 o 11 5 1 40928.13 40396.30 166.23 o 13 5 1 38111.47 38333.72 205.02 o 15 5 1 4269.64 4424.50 105.53 o 17 5 1 7858.29 7989.87 107.74 o 19 5 1 15905.80 15351.68 234.53 o 21 5 1 4517.45 4381.40 137.28 o 23 5 1 3899.81 3960.29 170.95 o 25 5 1 227.36 292.62 138.30 o 27 5 1 2285.93 2243.22 196.05 o 29 5 1 27.06 137.35 211.97 o -28 6 1 7928.35 7854.40 547.05 o -26 6 1 8747.68 8633.90 240.78 o -24 6 1 6185.59 6267.59 192.50 o -22 6 1 919.41 703.49 134.79 o -20 6 1 11576.48 10839.49 189.35 o -18 6 1 22150.59 22128.60 233.72 o -16 6 1 211.59 246.70 82.46 o -14 6 1 52.83 73.92 62.39 o -12 6 1 1052.48 981.40 55.43 o -10 6 1 152.50 212.12 45.23 o -8 6 1 980.51 1040.61 52.47 o -6 6 1 14282.08 14344.61 103.15 o -4 6 1 7950.25 7796.57 69.18 o -2 6 1 852.61 892.21 41.85 o 0 6 1 15198.69 15172.05 103.92 o 2 6 1 12002.38 11741.41 119.81 o 4 6 1 17382.98 17198.59 141.22 o 6 6 1 24755.10 23803.29 185.01 o 8 6 1 3059.90 2933.58 89.27 o 10 6 1 6064.27 5899.38 101.26 o 12 6 1 5149.97 5001.12 98.33 o 14 6 1 2.36 68.06 65.86 o 16 6 1 722.65 761.91 77.41 o 18 6 1 7578.67 7370.28 149.21 o 20 6 1 1310.84 1397.65 110.87 o 22 6 1 199.26 287.87 122.71 o 24 6 1 12399.36 12496.93 238.17 o 26 6 1 7523.01 7437.86 300.01 o 28 6 1 1333.13 1423.12 283.66 o -25 7 1 558.41 292.36 363.70 o -23 7 1 709.49 693.19 157.42 o -21 7 1 15.72 69.47 126.40 o -19 7 1 1190.52 999.95 131.81 o -17 7 1 6595.30 6336.10 165.66 o -15 7 1 986.08 999.15 109.41 o -13 7 1 809.96 801.01 92.14 o -11 7 1 13618.90 13508.56 146.69 o -9 7 1 3461.22 3452.79 92.51 o -7 7 1 6034.72 5778.08 103.38 o -5 7 1 1447.48 1486.07 68.79 o -3 7 1 8511.53 8233.30 98.77 o -1 7 1 3411.73 3418.47 89.79 o 1 7 1 3540.20 3672.87 88.59 o 3 7 1 4014.19 4038.68 77.19 o 5 7 1 556.47 604.93 76.91 o 7 7 1 6437.08 6300.91 114.98 o 9 7 1 3433.83 3348.20 96.71 o 11 7 1 4274.55 4359.72 105.47 o 13 7 1 920.92 981.06 100.57 o 15 7 1 2033.32 2019.37 116.74 o 17 7 1 7935.30 8118.96 173.18 o 19 7 1 4073.85 4023.30 141.04 o 21 7 1 122.11 231.83 117.60 o 23 7 1 2494.52 2496.45 211.66 o -22 8 1 1173.21 846.99 392.10 o -20 8 1 46.70 22.08 173.70 o -18 8 1 895.72 987.85 125.28 o -16 8 1 14.36 41.79 122.39 o -14 8 1 2016.73 2049.76 133.68 o -12 8 1 32.11 73.06 112.73 o -10 8 1 940.10 990.86 116.31 o -8 8 1 698.98 643.22 104.18 o -6 8 1 413.75 367.15 89.71 o -4 8 1 2571.91 2550.72 104.53 o -2 8 1 146.44 156.18 77.94 o 0 8 1 9577.93 9598.39 134.73 o 2 8 1 832.70 943.49 83.65 o 4 8 1 484.60 550.90 83.12 o 6 8 1 1044.11 972.92 93.32 o 8 8 1 96.02 129.55 85.75 o 10 8 1 1937.60 1878.32 110.99 o 12 8 1 39.22 128.13 113.40 o 14 8 1 2407.72 2526.10 153.93 o 16 8 1 2353.64 2220.07 163.89 o 18 8 1 10.65 141.35 131.24 o 20 8 1 1916.75 2113.47 231.67 o 22 8 1 1577.59 1370.32 373.57 o -17 9 1 2899.29 2922.96 310.45 o -15 9 1 29.54 209.80 205.10 o -13 9 1 96.02 137.15 146.80 o -11 9 1 66.11 134.73 123.55 o -9 9 1 735.53 701.71 117.15 o -7 9 1 3146.95 3101.49 135.60 o -5 9 1 1000.54 1087.18 119.08 o -3 9 1 3121.91 3236.84 144.80 o -1 9 1 1828.28 1859.70 114.72 o 1 9 1 101.41 140.47 95.09 o 3 9 1 733.39 705.89 100.84 o 5 9 1 3.44 103.14 97.02 o 7 9 1 1861.78 1919.92 126.66 o 9 9 1 2304.61 2375.73 139.82 o 11 9 1 76.51 121.47 131.58 o 13 9 1 2731.43 2640.10 164.65 o 15 9 1 226.27 227.12 220.65 o 17 9 1 69.50 282.63 398.04 o -8 10 1 273.80 179.19 347.82 o -6 10 1 133.27 153.74 237.36 o -4 10 1 151.52 264.29 176.00 o -2 10 1 3708.98 3754.63 261.11 o 0 10 1 689.83 772.22 207.05 o 2 10 1 2705.23 2921.83 216.69 o 4 10 1 384.75 257.30 230.23 o 6 10 1 145.05 58.75 314.95 o 8 10 1 1160.79 901.22 345.90 o 10 10 1 92.36 58.83 371.67 o -32 0 2 117.84 197.14 205.09 o -30 0 2 6746.72 6646.04 220.19 o -28 0 2 524.78 646.28 162.89 o -26 0 2 1901.15 2002.36 189.85 o -24 0 2 28153.65 27665.92 762.65 o -22 0 2 19614.10 19766.84 359.19 o -20 0 2 12977.92 13204.44 231.17 o -18 0 2 45845.83 43335.38 368.52 o -16 0 2 1138.94 951.49 77.89 o -14 0 2 82653.00 85190.91 885.45 o -12 0 2 20173.42 21814.29 203.71 o -10 0 2 21305.38 22053.09 148.43 o -8 0 2 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