#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:14:46 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180987 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/67/2206750.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_2206750_Fobs loop_ _publ_author_name 'Kumari, Asmita' 'Vidyasagar, K.' _publ_section_title ; Rubidium thiogallate ; _journal_coeditor_code MG6043 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first i193 _journal_page_last i195 _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 99.687 _cell_angle_gamma 90.000 _cell_length_a 10.4848 _cell_length_b 10.4680 _cell_length_c 15.3901 _exptl_crystal_F_000 1600.00 _reflns_d_resolution_high 0.8406 _cod_data_source_file mg6043Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ASMITA KUMARI FEB 2005' _shelx_refln_list_code 4 _shelx_f_calc_maximum 941.75 _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 55.50 462.08 59.98 o 4 0 0 30794.14 33284.34 845.46 o 6 0 0 415.10 494.36 414.42 o 8 0 0 13522.26 13907.21 667.21 o 10 0 0 30.13 -314.96 632.53 o 12 0 0 11184.01 11162.49 513.54 o 1 1 0 1060.23 2581.63 116.97 o 3 1 0 67774.68 74206.73 3141.45 o 5 1 0 9010.16 7622.80 2200.32 o 7 1 0 3509.90 3466.81 409.77 o 9 1 0 87.30 -98.67 410.51 o 11 1 0 11012.95 9665.69 343.55 o 0 2 0 46.74 48.75 114.51 o 2 2 0 130381.74 144142.36 3208.37 o 4 2 0 19.54 -67.29 187.28 o 6 2 0 43061.32 47501.07 2565.43 o 8 2 0 296.25 143.87 360.28 o 10 2 0 3954.92 3667.98 262.59 o 12 2 0 136.35 129.60 510.00 o 1 3 0 106899.45 92550.08 2619.69 o 3 3 0 5028.94 5853.17 235.73 o 5 3 0 4567.67 5432.30 196.90 o 7 3 0 143.10 239.41 343.97 o 9 3 0 7925.86 7608.01 337.04 o 11 3 0 563.46 669.50 264.87 o 0 4 0 29.52 5283.80 289.00 o 2 4 0 0.36 199.29 235.23 o 4 4 0 213.69 2514.78 744.53 o 6 4 0 100.45 113.73 268.67 o 8 4 0 446.91 519.41 472.22 o 10 4 0 82.28 -55.13 405.12 o 1 5 0 87625.00 83244.92 3938.02 o 3 5 0 3095.46 3292.14 181.83 o 5 5 0 4126.10 4449.12 146.00 o 7 5 0 265.30 404.05 307.13 o 9 5 0 6758.95 6614.22 483.13 o 11 5 0 386.58 472.73 251.58 o 0 6 0 21.16 600.36 725.34 o 2 6 0 57044.57 56052.45 1662.59 o 4 6 0 465.09 402.32 415.57 o 6 6 0 18323.93 20694.30 480.57 o 8 6 0 311.52 199.79 333.48 o 10 6 0 849.79 1101.70 183.45 o 1 7 0 454.42 622.31 407.28 o 3 7 0 20693.55 19075.24 742.70 o 5 7 0 4987.49 5186.07 279.86 o 7 7 0 3960.96 3986.72 256.52 o 9 7 0 134.65 121.86 349.82 o 0 8 0 471311.66 471477.00 6495.05 o 2 8 0 120.90 176.84 725.91 o 4 8 0 4652.00 4451.19 372.96 o 6 8 0 552.50 399.68 563.28 o 8 8 0 6129.86 6835.11 446.73 o 1 9 0 420.45 1443.22 730.58 o 3 9 0 15346.88 14329.97 554.02 o 5 9 0 928.72 496.78 793.04 o 7 9 0 1030.41 472.45 684.74 o 0 10 0 585.27 -129.23 2023.13 o 2 10 0 15694.65 17150.91 1007.46 o 4 10 0 2.77 508.76 938.76 o 6 10 0 14291.12 12975.46 523.69 o 1 11 0 10438.60 11995.09 950.15 o 3 11 0 1316.58 1195.73 1309.36 o 5 11 0 1190.30 1103.64 951.54 o 0 12 0 17.83 871.25 2873.86 o 2 12 0 0.03 439.95 2018.05 o -11 1 1 15.67 49.22 454.78 o -9 1 1 2733.83 2799.78 224.47 o -7 1 1 2814.88 2991.02 241.74 o -5 1 1 87968.70 83046.73 19522.41 o -3 1 1 109041.56 120061.87 1068.39 o -1 1 1 6360.51 5252.28 469.75 o 1 1 1 8849.17 8258.61 411.29 o 3 1 1 434.09 4643.45 364.75 o 5 1 1 21852.56 21651.24 2401.35 o 7 1 1 2569.44 2637.51 419.84 o 9 1 1 2877.16 2799.82 233.38 o 11 1 1 11944.13 11332.65 368.62 o -12 2 1 386.10 -83.45 497.85 o -10 2 1 13912.58 11669.36 1537.64 o -8 2 1 22.83 202.35 229.36 o -6 2 1 58222.48 67901.05 1898.10 o -4 2 1 26.83 -29.22 179.17 o -2 2 1 128961.65 123068.39 8234.31 o 0 2 1 73.17 50.94 87.63 o 2 2 1 81201.05 88062.27 5779.34 o 4 2 1 296.07 229.27 200.56 o 6 2 1 8478.06 9391.67 428.98 o 8 2 1 153.93 85.60 366.75 o 10 2 1 112542.63 112037.45 6338.05 o 12 2 1 56.36 -176.78 768.85 o -11 3 1 2754.91 2519.65 235.23 o -9 3 1 2657.18 2530.61 218.99 o -7 3 1 20785.35 21961.29 627.46 o -5 3 1 576.61 843.33 135.83 o -3 3 1 704.66 1000.52 120.10 o -1 3 1 67636.30 60139.13 5063.42 o 1 3 1 18540.94 16032.63 326.70 o 3 3 1 5371.70 7190.61 662.78 o 5 3 1 141.01 188.08 239.91 o 7 3 1 27371.08 28157.31 1475.37 o 9 3 1 20241.43 18998.05 578.67 o 11 3 1 6848.61 5797.97 268.88 o -10 4 1 346.12 350.55 373.38 o -8 4 1 4993.65 5036.58 228.23 o -6 4 1 114.79 370.85 276.62 o -4 4 1 886884.94 1039809.31 36566.49 o -2 4 1 159.37 257.04 140.22 o 0 4 1 30253.21 28784.99 567.15 o 2 4 1 203.85 539.56 107.42 o 4 4 1 20807.13 24293.54 976.17 o 6 4 1 4.62 -64.38 290.67 o 8 4 1 34261.07 35165.54 845.13 o 10 4 1 142.10 200.03 386.63 o -11 5 1 1363.43 1069.12 205.04 o -9 5 1 929.41 1030.78 176.40 o -7 5 1 19347.85 20167.88 1744.12 o -5 5 1 560.90 724.03 105.30 o -3 5 1 571.44 930.20 224.33 o -1 5 1 49969.13 49476.88 1248.63 o 1 5 1 8971.45 9705.02 329.91 o 3 5 1 2224.66 2903.23 242.12 o 5 5 1 102.21 43.83 219.02 o 7 5 1 22293.45 23179.10 790.25 o 9 5 1 11520.59 10877.59 943.23 o 11 5 1 4441.90 3963.93 235.37 o -10 6 1 14623.94 13634.71 2047.80 o -8 6 1 13.16 -64.11 347.94 o -6 6 1 26414.49 30536.93 597.33 o -4 6 1 224.34 327.57 248.59 o -2 6 1 60516.88 57292.73 1159.83 o 0 6 1 38.91 157.58 495.89 o 2 6 1 42305.83 42262.23 1244.22 o 4 6 1 8.67 202.55 248.74 o 6 6 1 7336.14 7929.55 215.94 o 8 6 1 324.80 224.26 330.25 o 10 6 1 68929.44 63833.52 8216.73 o -9 7 1 1419.83 1573.64 193.54 o -7 7 1 1995.31 2093.95 163.40 o -5 7 1 30450.08 31486.00 920.33 o -3 7 1 29403.82 29404.80 1028.05 o -1 7 1 3063.25 3262.42 343.42 o 1 7 1 3850.35 3922.66 365.92 o 3 7 1 157.38 655.32 343.36 o 5 7 1 8962.28 8592.65 310.79 o 7 7 1 980.22 1301.90 151.93 o 9 7 1 2135.24 2230.71 363.83 o -8 8 1 748.18 2592.17 891.48 o -6 8 1 0.28 -205.04 586.89 o -4 8 1 25.46 29.23 670.83 o -2 8 1 0.10 142.49 745.47 o 0 8 1 11.49 12286.80 6781.79 o 2 8 1 308.18 19.39 772.21 o 4 8 1 462.88 965.45 476.80 o 6 8 1 350.48 -297.33 620.65 o 8 8 1 181.23 257.52 330.52 o -7 9 1 1028.88 360.11 668.34 o -5 9 1 22895.29 20650.17 1011.86 o -3 9 1 27252.96 25970.30 813.58 o -1 9 1 1763.95 1607.08 713.43 o 1 9 1 2745.36 3391.40 1584.63 o 3 9 1 1145.57 1659.13 604.85 o 5 9 1 6538.67 5963.75 683.16 o 7 9 1 406.07 433.53 680.24 o -6 10 1 11687.75 10545.52 514.34 o -4 10 1 1.44 485.38 924.96 o -2 10 1 14410.27 15220.46 746.33 o 0 10 1 875.93 906.57 1312.85 o 2 10 1 13463.59 14057.93 900.51 o 4 10 1 18.74 336.03 1072.46 o 6 10 1 699.13 1574.53 648.51 o -5 11 1 151.35 364.42 561.94 o -3 11 1 219.49 55.41 1221.51 o -1 11 1 7563.24 8667.34 899.33 o 1 11 1 2705.78 2707.90 1090.55 o 3 11 1 2771.40 2186.25 1342.98 o 5 11 1 320.05 -383.00 1133.64 o -2 12 1 525.26 14.88 1973.24 o 0 12 1 1545.10 2893.83 1293.67 o 2 12 1 464.81 634.99 2005.84 o -12 0 2 1832.17 1631.21 332.74 o -10 0 2 348.35 293.04 588.91 o -8 0 2 487253.75 528307.56 4931.54 o -6 0 2 242.96 168.17 485.31 o -4 0 2 31703.54 34195.81 851.29 o -2 0 2 146.87 1569.45 92.70 o 0 0 2 47366.45 41820.68 363.40 o 2 0 2 2.29 2019.18 114.51 o 4 0 2 137183.36 126529.23 1746.86 o 6 0 2 196.53 866.79 229.02 o 8 0 2 63378.13 59369.85 1868.90 o 10 0 2 6.18 -99.79 708.87 o -11 1 2 7522.44 7373.95 291.48 o -9 1 2 381.35 686.49 195.20 o -7 1 2 407.10 691.85 191.05 o -5 1 2 50528.74 49621.28 7275.34 o -3 1 2 18708.13 17868.48 315.41 o -1 1 2 4098.72 8992.36 586.69 o 1 1 2 207.15 242.87 34.34 o 3 1 2 70962.59 69550.56 6143.08 o 5 1 2 56903.70 59453.05 1032.68 o 7 1 2 19867.88 16615.53 2336.96 o 9 1 2 8341.20 7795.24 565.89 o 11 1 2 583.39 511.93 493.61 o -12 2 2 7.47 -329.81 474.07 o -10 2 2 15470.30 13760.66 1771.85 o -8 2 2 0.91 -29.95 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