#------------------------------------------------------------------------------ #$Date: 2013-08-28 13:42:33 +0300 (Wed, 28 Aug 2013) $ #$Revision: 88054 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/82/2238282.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_2238282_Fobs loop_ _publ_author_name 'Andrade, Marcelo B.' 'Doell, Donald' 'Downs, Robert T.' 'Yang, Hexiong' _publ_section_title ; Redetermination of katayamalite, KLi~3~Ca~7~Ti~2~(SiO~3~)~12~(OH)~2~ ; _journal_coeditor_code WM2749 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first i41 _journal_volume 69 _journal_year 2013 _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 112.396 _cell_angle_gamma 90.000 _cell_length_a 16.9093 _cell_length_b 9.7287 _cell_length_c 20.9019 _exptl_crystal_F_000 2744.00 _reflns_d_resolution_high 0.6633 _[local]_cod_data_source_file wm2749Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' kata in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 689.21 _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 2263.94 2651.15 148.40 o 4 0 0 4962.45 5091.70 147.59 o 6 0 0 14886.59 14477.39 331.90 o 8 0 0 7125.81 6954.35 262.10 o 10 0 0 151.07 254.32 175.99 o 12 0 0 41620.15 42130.08 960.23 o 14 0 0 56621.51 55638.66 1088.67 o 16 0 0 6296.54 6289.17 477.30 o 18 0 0 24692.10 25569.15 902.64 o 20 0 0 7190.82 8179.00 1463.57 o 22 0 0 1725.51 2975.11 761.92 o 1 1 0 1482.65 1658.33 114.36 o 3 1 0 7290.19 8254.63 120.86 o 5 1 0 11571.11 14584.57 239.10 o 7 1 0 2.73 -71.30 82.95 o 9 1 0 104290.22 106091.04 1165.74 o 11 1 0 13301.27 13575.49 280.25 o 13 1 0 2342.77 2529.64 157.77 o 15 1 0 15.66 -50.83 159.95 o 17 1 0 1333.54 1423.56 199.95 o 19 1 0 1347.81 1000.75 260.35 o 21 1 0 8386.87 7932.10 470.06 o 23 1 0 1443.37 1633.04 522.71 o 0 2 0 1420.06 1304.75 63.91 o 2 2 0 20089.71 19667.71 188.40 o 4 2 0 205421.91 216573.69 1713.81 o 6 2 0 22.55 -29.83 63.60 o 8 2 0 1534.61 1535.95 102.56 o 10 2 0 31256.56 31541.52 401.43 o 12 2 0 2990.29 3280.29 183.14 o 14 2 0 654.05 689.19 154.12 o 16 2 0 2936.10 2840.35 228.71 o 18 2 0 5578.25 5220.19 365.08 o 20 2 0 2497.20 2968.86 320.81 o 22 2 0 3678.88 3529.79 704.90 o 1 3 0 10413.56 10004.44 140.53 o 3 3 0 2217.49 2272.17 81.18 o 7 3 0 2790.59 3237.33 127.07 o 9 3 0 2264.05 2299.93 141.02 o 11 3 0 17753.35 17849.28 336.47 o 13 3 0 51455.55 50410.71 700.15 o 15 3 0 4321.93 4018.27 236.75 o 17 3 0 1908.85 1740.28 219.39 o 19 3 0 352.24 302.64 248.41 o 21 3 0 4094.02 5133.36 591.84 o 23 3 0 38.10 -544.23 606.42 o 0 4 0 1026.65 897.25 79.21 o 2 4 0 1421.87 967.45 72.56 o 4 4 0 149.23 24.05 72.20 o 6 4 0 191.58 206.12 85.79 o 8 4 0 1392.59 1522.67 125.29 o 10 4 0 7364.24 6991.89 217.66 o 12 4 0 231.92 279.26 145.35 o 14 4 0 5141.92 5091.65 235.96 o 16 4 0 2866.82 2820.75 260.33 o 18 4 0 28.25 116.15 201.82 o 20 4 0 23584.83 22878.26 637.23 o 22 4 0 287.55 387.53 475.61 o 1 5 0 13217.41 13281.86 204.58 o 3 5 0 99294.51 98364.34 879.10 o 5 5 0 401.49 340.42 89.12 o 7 5 0 557.35 375.67 108.90 o 9 5 0 8175.45 7755.15 216.36 o 11 5 0 23537.50 23331.09 424.72 o 13 5 0 1883.04 1884.90 182.95 o 15 5 0 111.96 30.87 181.51 o 17 5 0 14786.44 13844.02 649.41 o 19 5 0 461.22 177.51 269.27 o 21 5 0 89.18 -96.66 339.41 o 0 6 0 3750.71 3701.29 195.45 o 2 6 0 1018.55 934.96 92.24 o 4 6 0 15201.72 15260.97 245.61 o 6 6 0 50422.66 48145.26 564.62 o 8 6 0 4618.88 4314.52 184.08 o 10 6 0 9.08 -5.74 132.88 o 12 6 0 1519.90 1627.31 192.23 o 14 6 0 373.15 101.35 177.10 o 16 6 0 31351.74 31298.34 694.06 o 18 6 0 6276.19 6333.44 360.19 o 20 6 0 915.08 335.98 419.83 o 1 7 0 7.11 52.49 104.29 o 3 7 0 52338.97 49683.97 605.23 o 5 7 0 2142.48 2164.03 126.07 o 7 7 0 79424.78 80544.68 928.54 o 9 7 0 17133.63 16708.24 366.12 o 11 7 0 243.61 182.29 155.29 o 13 7 0 4519.15 4191.67 251.43 o 15 7 0 2554.86 2573.41 266.26 o 17 7 0 429.56 710.86 242.12 o 19 7 0 2783.75 2918.29 471.66 o 0 8 0 4129.11 3537.95 268.27 o 2 8 0 9138.95 8548.65 248.91 o 4 8 0 11.32 -124.25 134.92 o 6 8 0 11363.18 10684.45 308.50 o 8 8 0 27938.24 27449.96 657.40 o 10 8 0 1623.11 1577.15 211.00 o 12 8 0 3393.80 3196.95 232.16 o 14 8 0 2878.00 2735.23 272.00 o 16 8 0 17429.29 17274.59 550.82 o 18 8 0 5067.42 4054.49 446.77 o 1 9 0 1643.12 1510.34 163.40 o 3 9 0 77.38 56.58 142.36 o 5 9 0 2052.94 1856.56 212.81 o 7 9 0 650.17 505.96 175.38 o 9 9 0 401.49 250.90 189.50 o 11 9 0 3386.95 3412.18 363.14 o 13 9 0 1242.63 1016.61 239.46 o 15 9 0 14736.87 13754.76 996.07 o 17 9 0 10332.74 9951.57 969.24 o 0 10 0 145.79 242.36 260.55 o 2 10 0 33.94 -30.09 168.38 o 4 10 0 15375.16 15607.34 565.03 o 6 10 0 9719.50 9123.54 364.37 o 8 10 0 80.77 -166.68 189.59 o 10 10 0 166.06 78.40 210.55 o 12 10 0 4685.14 4214.40 345.48 o 14 10 0 79.11 80.04 347.09 o 16 10 0 15.63 336.90 590.87 o 1 11 0 3990.03 4043.93 295.32 o 3 11 0 5786.97 5859.18 316.80 o 5 11 0 12.48 -36.18 193.32 o 7 11 0 902.05 1058.95 225.76 o 9 11 0 276.91 534.92 233.54 o 11 11 0 1.94 -177.70 230.19 o 13 11 0 40221.37 41521.94 1433.39 o 15 11 0 1417.40 1394.26 678.99 o 0 12 0 16571.21 20195.65 871.38 o 2 12 0 4008.56 4114.63 328.57 o 4 12 0 4764.64 4912.90 354.44 o 6 12 0 1489.62 1761.93 266.85 o 8 12 0 1892.83 1849.29 276.88 o 10 12 0 1329.05 1696.12 329.11 o 12 12 0 1716.45 1920.53 1005.52 o 1 13 0 896.34 938.95 372.68 o 3 13 0 1052.17 1216.94 284.42 o 5 13 0 2235.34 2940.32 369.33 o 7 13 0 1009.58 990.73 321.62 o 9 13 0 25611.28 28080.52 2775.56 o 0 14 0 35741.30 36115.92 2062.88 o 2 14 0 2720.70 4442.72 1083.27 o 4 14 0 46.74 -325.36 451.73 o 6 14 0 369.49 429.98 516.73 o -23 1 1 18586.81 19553.20 969.14 o -21 1 1 2611.74 2482.17 320.73 o -19 1 1 41650.56 40355.54 735.74 o -17 1 1 4.91 -105.15 142.42 o -15 1 1 3113.04 2864.16 183.39 o -13 1 1 479.16 426.85 136.93 o -11 1 1 5127.32 5542.37 202.24 o -9 1 1 13268.86 13562.95 325.33 o -7 1 1 873.75 503.42 93.00 o -5 1 1 17315.18 20280.42 266.34 o -3 1 1 677.57 755.75 48.52 o -1 1 1 296.78 197.06 42.45 o 1 1 1 851.56 937.86 31.48 o 3 1 1 9682.00 9867.73 145.66 o 5 1 1 44410.50 42821.25 412.20 o 7 1 1 64245.00 71965.38 758.45 o 9 1 1 2311.84 2483.84 144.78 o 11 1 1 17757.41 17946.08 294.09 o 13 1 1 132.81 145.00 133.63 o 15 1 1 3214.84 3122.70 226.36 o 17 1 1 1102.61 946.19 236.52 o 19 1 1 1164.19 1492.16 277.55 o 21 1 1 2075.81 1857.40 514.46 o 23 1 1 2.11 -197.76 549.41 o -22 2 1 3969.81 3259.28 704.90 o -20 2 1 619.63 679.58 217.53 o -18 2 1 4717.37 4761.54 297.74 o -16 2 1 368.12 483.13 183.21 o -14 2 1 2641.66 2972.60 167.07 o -12 2 1 374.96 579.96 116.27 o -10 2 1 75938.41 77813.75 816.44 o -8 2 1 4194.86 4551.56 150.53 o -6 2 1 6736.21 6266.48 136.19 o -4 2 1 23475.34 23871.14 244.68 o -2 2 1 49199.78 50302.21 412.68 o 0 2 1 532.79 574.81 41.47 o 2 2 1 4953.07 4789.98 87.07 o 4 2 1 230609.17 241376.63 1993.70 o 6 2 1 140.93 67.38 92.96 o 8 2 1 24132.58 24542.86 371.70 o 10 2 1 33342.67 33693.76 489.29 o 12 2 1 11030.14 10743.00 279.31 o 14 2 1 340.78 426.43 157.46 o 16 2 1 8163.70 8186.47 467.20 o 18 2 1 31.16 -244.76 244.76 o 20 2 1 1703.96 1531.08 290.22 o 22 2 1 248.79 1159.09 495.38 o -23 3 1 4612.10 4524.86 593.12 o -21 3 1 13154.62 12862.58 487.32 o -19 3 1 1376.22 1170.86 294.38 o -17 3 1 27.49 -176.83 176.83 o -15 3 1 18.96 -111.15 149.45 o -13 3 1 9288.44 8911.49 271.22 o -11 3 1 575.95 376.19 99.18 o -9 3 1 44260.70 43737.34 486.91 o -7 3 1 7.24 72.78 71.24 o -5 3 1 6258.17 7425.65 137.14 o -3 3 1 24928.68 24340.48 233.73 o -1 3 1 1414.38 1359.43 69.53 o 1 3 1 100245.70 98995.02 816.97 o 3 3 1 8424.77 7841.80 151.65 o 5 3 1 2994.28 3240.08 118.12 o 7 3 1 8884.78 8438.69 267.99 o 9 3 1 96615.31 95667.05 1053.34 o 11 3 1 17596.52 18349.94 345.14 o 13 3 1 38190.52 39318.81 589.42 o 15 3 1 55580.57 53537.14 851.46 o 17 3 1 165.43 -177.26 180.13 o 19 3 1 0.38 -226.61 266.38 o 21 3 1 882.03 1421.39 503.82 o -22 4 1 54.76 -209.27 291.75 o -20 4 1 13233.31 13061.84 446.98 o -18 4 1 9647.83 9027.66 539.05 o -16 4 1 17.31 137.53 184.53 o -14 4 1 571.60 732.61 163.15 o -12 4 1 60235.31 59280.65 782.20 o -10 4 1 1771.93 2115.17 152.64 o -8 4 1 72.33 7.24 89.39 o -6 4 1 22568.34 22553.51 268.18 o -4 4 1 1166.24 882.33 65.36 o -2 4 1 28610.96 30063.93 310.03 o 0 4 1 50916.46 47313.57 456.96 o 2 4 1 1084.06 1509.21 83.29 o 4 4 1 2654.87 2513.92 106.60 o 6 4 1 79854.30 77564.54 824.34 o 8 4 1 20435.13 20918.73 325.82 o 10 4 1 5058.46 5137.96 194.93 o 12 4 1 15167.40 14793.86 353.49 o 14 4 1 1131.04 1299.85 176.06 o 16 4 1 1667.00 1495.40 232.83 o 18 4 1 9929.09 9832.44 408.01 o 20 4 1 28.15 -380.13 380.13 o 22 4 1 8967.95 8396.64 938.14 o -21 5 1 1248.11 1489.25 346.23 o -19 5 1 4300.24 4218.19 299.20 o -17 5 1 4325.14 3949.68 333.43 o -15 5 1 6650.73 6854.26 280.87 o -13 5 1 0.79 123.91 150.91 o -11 5 1 152.33 247.55 143.33 o -9 5 1 18772.00 18254.73 322.18 o -7 5 1 26929.11 26997.74 378.75 o -5 5 1 6958.88 6843.22 158.08 o -3 5 1 211553.86 208642.73 1703.05 o -1 5 1 13057.37 13077.85 203.82 o 1 5 1 5954.17 5501.85 138.52 o 3 5 1 317.16 426.67 86.65 o 5 5 1 10.41 -71.12 90.10 o 7 5 1 13381.05 13212.50 253.47 o 9 5 1 1857.02 1812.61 150.12 o 11 5 1 1774.50 1941.63 169.71 o 13 5 1 2.72 -130.75 156.24 o 15 5 1 1411.43 917.06 216.37 o 17 5 1 21052.05 21256.61 578.36 o 19 5 1 1395.16 1373.07 262.71 o 21 5 1 3.12 502.76 611.61 o -20 6 1 259.34 304.65 362.78 o -18 6 1 11.98 -133.81 222.12 o -16 6 1 15832.49 15914.29 463.66 o -14 6 1 834.42 898.86 177.05 o -12 6 1 17074.25 17164.47 388.49 o -10 6 1 303.12 324.35 133.89 o -8 6 1 837.67 706.58 127.68 o -6 6 1 10137.89 9874.29 212.48 o -4 6 1 6123.65 5848.99 170.66 o -2 6 1 5564.25 5315.72 141.27 o 0 6 1 2995.10 3153.95 116.34 o 2 6 1 8326.41 7498.56 159.52 o 4 6 1 10658.42 9701.29 200.74 o 6 6 1 15402.47 14694.29 257.67 o 8 6 1 846.29 981.25 137.84 o 10 6 1 3020.35 3232.65 193.88 o 12 6 1 6598.45 6535.03 290.75 o 14 6 1 4486.22 4583.84 331.47 o 16 6 1 1976.43 1895.76 257.43 o 18 6 1 2659.42 2609.61 289.13 o 20 6 1 8355.91 8408.17 550.31 o -19 7 1 7011.88 8115.76 556.31 o -17 7 1 2551.66 2491.48 284.03 o -15 7 1 10571.47 10640.53 497.84 o -13 7 1 29.69 -73.40 167.04 o -11 7 1 8733.77 8216.58 262.00 o -9 7 1 2609.90 2258.96 179.63 o -7 7 1 136.87 77.98 108.32 o -5 7 1 1219.76 1049.72 127.74 o -3 7 1 5144.18 5013.35 171.65 o -1 7 1 3841.98 3782.36 153.99 o 1 7 1 20848.15 20362.74 277.78 o 3 7 1 59813.73 58671.00 613.25 o 5 7 1 26.25 122.92 110.60 o 7 7 1 173.98 283.47 133.44 o 9 7 1 1445.92 1233.67 162.83 o 11 7 1 514.35 656.11 166.56 o 13 7 1 2803.12 3017.27 243.73 o 15 7 1 5866.28 6160.03 350.49 o 17 7 1 168.65 89.99 232.40 o 19 7 1 2643.06 1768.01 818.93 o -18 8 1 243.80 62.20 570.14 o -16 8 1 14247.66 13708.17 827.72 o -14 8 1 489.09 318.05 193.34 o -12 8 1 19930.73 20659.43 470.86 o -10 8 1 545.91 562.06 179.10 o -8 8 1 1999.02 2238.77 182.75 o -6 8 1 2.44 103.13 135.71 o -4 8 1 352.35 397.78 136.63 o -2 8 1 8785.41 8375.83 246.50 o 0 8 1 1845.22 1640.18 150.95 o 2 8 1 16830.49 15880.50 328.56 o 4 8 1 7.59 -30.53 121.17 o 6 8 1 558.13 524.09 138.88 o 8 8 1 8477.94 7876.89 266.32 o 10 8 1 1845.99 1699.61 192.67 o 12 8 1 167.57 58.88 167.77 o 14 8 1 4722.43 4763.47 315.73 o 16 8 1 772.05 663.05 246.21 o 18 8 1 65.70 -137.31 492.40 o -17 9 1 8669.73 6992.02 875.95 o -15 9 1 859.35 850.69 293.21 o -13 9 1 8289.98 8389.32 392.74 o -11 9 1 66.73 -8.46 196.76 o -9 9 1 16.56 -93.79 181.27 o -7 9 1 1.60 -62.42 180.99 o -5 9 1 6130.97 6128.79 240.33 o -3 9 1 51559.27 50173.77 745.33 o -1 9 1 425.81 419.78 140.96 o 1 9 1 8034.61 7803.51 269.86 o 3 9 1 30488.55 29635.64 580.33 o 5 9 1 78.24 142.23 161.53 o 7 9 1 536.41 647.34 163.64 o 9 9 1 2296.69 2613.95 200.64 o 11 9 1 6117.54 5500.15 274.20 o 13 9 1 5507.03 5115.58 298.53 o 15 9 1 150.90 193.38 271.68 o 17 9 1 11561.25 11651.63 979.61 o -16 10 1 1437.18 1570.48 658.26 o -14 10 1 10327.33 10039.02 484.63 o -12 10 1 552.11 567.62 238.67 o -10 10 1 6004.99 5806.03 335.84 o -8 10 1 6700.64 6800.84 337.25 o -6 10 1 6443.33 6510.32 320.69 o -4 10 1 1861.71 1974.53 220.33 o -2 10 1 611.39 587.84 188.40 o 0 10 1 371.94 449.80 177.77 o 2 10 1 32.12 -125.16 169.43 o 4 10 1 38.85 18.12 176.26 o 6 10 1 54585.72 52681.24 968.53 o 8 10 1 193.17 359.01 203.40 o 10 10 1 4099.59 4516.93 310.96 o 12 10 1 1353.58 1247.25 288.87 o 14 10 1 2920.44 2931.59 506.25 o 16 10 1 4669.59 5120.91 761.92 o -15 11 1 515.66 -342.09 590.87 o -13 11 1 1137.51 1417.41 361.67 o -11 11 1 15.40 268.35 233.33 o -9 11 1 145.60 929.05 289.82 o -7 11 1 140.76 423.44 212.52 o -5 11 1 666.75 912.32 278.17 o -3 11 1 6421.90 6761.50 366.60 o -1 11 1 12639.30 12390.01 467.67 o 1 11 1 1675.34 1935.00 320.82 o 3 11 1 2395.45 2862.77 256.29 o 5 11 1 603.90 618.97 207.18 o 7 11 1 9327.99 9183.54 400.34 o 9 11 1 2589.30 2565.99 285.19 o 11 11 1 1064.18 611.88 269.20 o 13 11 1 7304.03 7327.97 592.07 o 15 11 1 2691.68 3524.52 761.92 o -12 12 1 13502.35 14461.35 950.90 o -10 12 1 18948.26 19818.47 714.79 o -8 12 1 41.16 141.36 230.76 o -6 12 1 13513.11 14349.48 560.56 o -4 12 1 11.33 436.67 238.08 o -2 12 1 2122.84 2273.81 287.13 o 0 12 1 28007.92 29332.46 751.40 o 2 12 1 0.06 -197.59 197.59 o 4 12 1 6616.00 7342.46 443.33 o 6 12 1 4649.00 5394.14 344.63 o 8 12 1 6530.13 6821.07 499.37 o 10 12 1 14196.36 16212.88 811.60 o 12 12 1 440.18 779.19 491.49 o -11 13 1 4.08 815.16 640.11 o -9 13 1 7607.62 10248.33 703.37 o -7 13 1 1333.84 1660.33 393.50 o -5 13 1 13573.82 15117.12 591.17 o -3 13 1 182.64 324.65 251.25 o -1 13 1 153.74 210.88 250.37 o 1 13 1 3577.17 3194.02 334.16 o 3 13 1 4455.67 4885.74 423.01 o 5 13 1 148.28 238.95 284.75 o 7 13 1 310.47 -10.96 528.17 o 9 13 1 543.08 1140.38 1448.68 o -6 14 1 973.34 1243.72 1044.40 o -4 14 1 1150.29 970.03 518.59 o -2 14 1 186.07 46.38 452.53 o 0 14 1 17.87 2208.58 593.47 o 2 14 1 273.93 575.53 497.43 o 4 14 1 6657.99 7064.46 614.50 o 6 14 1 182.59 154.35 502.76 o -24 0 2 207.85 -279.89 642.71 o -22 0 2 737.58 -114.03 621.97 o -20 0 2 2.95 -312.07 312.07 o -18 0 2 6070.41 6385.77 368.11 o -16 0 2 26001.63 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