#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:23:29 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181036 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/16/2211651.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_2211651_Fobs loop_ _publ_author_name 'Sandstr\"om, Malin Hannah' 'Bostr\"om, Dan' _publ_section_title ; Ca~10~K(PO~4~)~7~ from single-crystal data ; _journal_coeditor_code WM2060 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first i253 _journal_page_last i255 _journal_volume 62 _journal_year 2006 _space_group_IT_number 161 _symmetry_space_group_name_Hall 'R 3 -2"c' _symmetry_space_group_name_H-M 'R 3 c :H' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _cell_length_a 10.4630 _cell_length_b 10.4630 _cell_length_c 37.2410 _exptl_crystal_F_000 3288.00 _reflns_d_resolution_high 0.7104 _cod_data_source_file wm2060Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Compound X' _shelx_refln_list_code 4 _shelx_f_calc_maximum 1014.19 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' '-x+y, y, z+1/2' 'x, x-y, z+1/2' '-y, -x, z+1/2' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' '-x+y+2/3, y+1/3, z+5/6' 'x+2/3, x-y+1/3, z+5/6' '-y+2/3, -x+1/3, z+5/6' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' '-x+y+1/3, y+2/3, z+7/6' 'x+1/3, x-y+2/3, z+7/6' '-y+1/3, -x+2/3, z+7/6' 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 2 0 34226.38 40327.44 784.90 o 0 3 0 89751.43 90808.89 1861.93 o -2 4 0 906782.25 942108.44 23553.46 o -1 5 0 14235.41 12771.12 198.89 o -3 6 0 118138.50 112701.31 2196.84 o 0 6 0 170186.70 163565.78 2786.12 o -2 7 0 23563.84 24633.46 336.20 o -4 8 0 186617.03 189136.39 3226.00 o -1 8 0 94963.16 94464.22 1175.70 o -3 9 0 1532.86 1429.51 62.61 o 0 9 0 3457.56 3361.46 142.22 o -5 10 0 108933.17 111743.55 2706.89 o -2 10 0 9945.10 10304.30 205.24 o -4 11 0 2167.47 2000.09 89.43 o -1 11 0 23902.92 24967.10 557.88 o -6 12 0 111.49 537.28 220.23 o -3 12 0 35646.77 36749.25 891.12 o 0 12 0 3181.99 2823.41 226.02 o -5 13 0 7694.70 8207.83 264.33 o -2 13 0 15931.06 16442.69 514.33 o -7 14 0 68693.34 70282.60 3039.06 o -4 14 0 1548.71 1263.75 118.34 o -2 3 1 11806.03 12102.00 173.89 o -1 4 1 34299.30 31168.12 476.93 o -3 5 1 23299.68 23880.97 352.68 o -5 6 1 4021.82 4292.56 79.12 o -2 6 1 2346.73 2708.93 55.77 o -4 7 1 22529.72 23167.24 304.14 o -1 7 1 52875.23 52495.70 689.24 o -6 8 1 12409.43 14750.14 424.10 o -3 8 1 104815.77 107450.66 1432.04 o -8 9 1 4195.03 4062.20 122.60 o -5 9 1 12962.90 12648.66 187.27 o -2 9 1 4630.54 4533.86 98.61 o -7 10 1 1026.15 1353.17 124.50 o -4 10 1 7958.85 8105.30 175.08 o -1 10 1 19462.87 19956.24 412.18 o -9 11 1 178.07 263.02 86.44 o -6 11 1 6456.81 6790.58 182.51 o -3 11 1 22824.90 23538.15 526.07 o -11 12 1 2404.58 2520.38 148.24 o -8 12 1 832.92 1080.20 119.95 o -5 12 1 14015.95 14212.21 361.08 o -2 12 1 4112.35 4275.95 149.20 o -10 13 1 4513.57 4149.89 185.47 o -7 13 1 215.64 373.00 107.85 o -4 13 1 24142.93 24891.54 677.24 o -1 13 1 20486.45 20653.37 728.64 o -9 14 1 447.85 689.23 118.94 o -6 14 1 7191.76 6764.97 271.24 o -2 2 2 31939.16 28629.94 576.47 o -1 3 2 49772.04 45118.98 631.56 o -3 4 2 689.41 877.18 48.85 o 0 4 2 40004.35 36714.61 777.35 o -5 5 2 172016.67 162968.22 3166.38 o -2 5 2 44559.47 44913.88 621.33 o -4 6 2 7831.53 7200.73 117.12 o -1 6 2 7501.65 7853.43 163.62 o -6 7 2 910.68 993.11 49.12 o -3 7 2 8143.87 8417.37 154.66 o 0 7 2 10013.69 10163.27 212.91 o -8 8 2 13314.39 12799.38 268.22 o -5 8 2 98490.48 99349.84 1304.78 o -2 8 2 129397.89 127656.70 1667.61 o -7 9 2 39457.52 39144.21 605.57 o -4 9 2 1136.51 1390.04 57.58 o -1 9 2 2586.06 2929.09 94.12 o -9 10 2 4578.69 4513.04 130.18 o -6 10 2 24287.20 23133.47 434.75 o -3 10 2 41475.32 41688.57 789.28 o 0 10 2 77084.95 80510.88 2317.74 o -11 11 2 3572.07 3747.44 210.07 o -8 11 2 14931.99 15239.71 350.91 o -5 11 2 4968.09 5317.83 168.17 o -2 11 2 10.80 60.79 52.82 o -10 12 2 9837.71 9685.27 270.64 o -7 12 2 5313.64 5257.50 174.15 o -4 12 2 39507.13 41176.46 926.80 o -1 12 2 18545.82 19517.58 537.58 o -12 13 2 11238.77 10590.95 391.42 o -9 13 2 1274.02 1269.85 104.22 o -6 13 2 9241.82 9017.04 289.34 o -3 13 2 10140.93 9886.48 314.02 o -8 14 2 3.57 267.93 112.07 o -5 14 2 6494.91 5787.80 233.55 o -1 2 3 2466.00 2585.33 40.95 o -2 4 3 38732.91 40861.16 572.83 o -4 5 3 607.60 721.87 53.70 o -1 5 3 21116.29 20388.60 304.11 o -3 6 3 2672.56 2787.35 53.58 o -5 7 3 4422.60 4660.37 80.95 o -2 7 3 2826.98 3035.37 61.46 o -7 8 3 21601.32 20959.80 289.42 o -4 8 3 11696.96 11587.77 165.94 o -1 8 3 11137.72 11066.72 161.44 o -6 9 3 16557.87 16350.90 266.95 o -3 9 3 8245.57 8185.47 150.40 o -8 10 3 2331.02 2523.52 85.22 o -5 10 3 25745.71 25450.21 457.45 o -2 10 3 5616.39 5661.85 158.57 o -10 11 3 29136.94 30010.94 674.57 o -7 11 3 4598.94 4497.56 137.04 o -4 11 3 1214.68 1359.37 89.48 o -1 11 3 1117.82 1478.87 85.11 o -9 12 3 9287.11 9561.83 264.99 o -6 12 3 17001.44 17508.91 450.01 o -3 12 3 194.31 512.83 75.49 o -11 13 3 419.96 639.82 103.37 o -8 13 3 1888.94 1877.43 124.10 o -5 13 3 2244.09 2009.59 124.11 o -2 13 3 1061.58 1107.54 140.36 o -10 14 3 3041.88 2788.36 153.50 o -7 14 3 4292.26 4799.61 299.94 o -4 14 3 7524.99 6788.32 269.07 o -1 1 4 23662.62 24703.36 654.13 o 0 2 4 52181.37 48091.68 939.17 o -2 3 4 204077.61 199043.16 2711.15 o -4 4 4 208540.33 225349.22 4335.98 o -1 4 4 425.90 1030.43 69.66 o -3 5 4 38667.61 40141.76 574.20 o 0 5 4 212554.03 206907.16 4114.45 o -5 6 4 63885.88 61219.15 839.46 o -2 6 4 21904.10 21453.34 322.43 o -7 7 4 25850.17 25520.93 461.13 o -4 7 4 106818.10 104437.48 1320.00 o -1 7 4 7482.15 7454.04 111.31 o -6 8 4 51587.80 51658.95 734.11 o 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4865.82 4559.06 82.42 o -2 8 5 3928.90 4724.28 175.98 o -7 9 5 4890.59 4769.41 97.26 o -4 9 5 5356.59 5517.34 100.50 o -1 9 5 33894.71 33478.59 543.49 o -9 10 5 7076.54 6871.05 195.05 o -6 10 5 7517.12 8111.67 189.69 o -3 10 5 1638.06 1635.40 70.00 o -8 11 5 5716.84 5338.85 167.67 o -5 11 5 16729.67 17140.44 393.54 o -2 11 5 3484.83 3368.40 156.09 o -10 12 5 2525.78 2670.30 120.63 o -7 12 5 407.99 467.32 66.96 o -4 12 5 8865.11 9091.69 241.66 o -1 12 5 10345.56 9922.57 303.91 o -12 13 5 13649.61 13896.45 543.97 o -9 13 5 4646.39 4661.85 187.83 o -6 13 5 10241.62 10097.04 332.78 o -3 13 5 4171.50 3532.77 170.17 o -8 14 5 5899.33 5342.38 225.61 o -5 14 5 182.15 348.44 107.50 o 0 0 6 26907.05 25110.88 873.61 o -1 2 6 7402.14 6299.21 87.84 o -3 3 6 88954.08 73533.42 1459.48 o 0 3 6 20691.41 21814.07 446.44 o -2 4 6 72971.21 72380.38 1003.60 o -4 5 6 47052.24 51648.16 703.69 o -1 5 6 123615.13 117333.84 1651.24 o -6 6 6 7107.31 7418.48 149.59 o -3 6 6 10303.14 10291.21 160.35 o 0 6 6 5890.32 5336.71 112.85 o -5 7 6 120774.20 116415.22 1468.94 o -2 7 6 20173.56 21398.39 305.56 o -7 8 6 2564.53 2701.50 60.51 o -4 8 6 10124.35 10251.82 148.47 o -1 8 6 7322.00 7292.13 116.41 o -9 9 6 46908.93 47719.56 1026.60 o -6 9 6 6424.30 6546.26 196.45 o -3 9 6 41889.90 40050.81 657.44 o 0 9 6 4123.02 4539.98 274.87 o -8 10 6 43.37 445.08 91.87 o -5 10 6 7184.46 7167.47 146.63 o -2 10 6 35580.05 35344.70 651.51 o -10 11 6 270.73 271.57 77.73 o -7 11 6 19753.32 19847.91 439.22 o -4 11 6 248.39 370.50 57.89 o -1 11 6 986.33 1137.29 106.32 o -12 12 6 1433.26 1461.03 172.22 o -9 12 6 9378.88 8983.78 272.55 o -6 12 6 9176.92 10030.31 282.75 o -3 12 6 3392.23 3270.75 145.65 o 0 12 6 11982.01 12445.92 677.43 o -11 13 6 13041.03 13060.54 429.10 o -8 13 6 2528.39 2634.89 158.31 o -5 13 6 1749.68 1500.65 101.06 o -2 13 6 1072.12 865.33 141.91 o -10 14 6 5837.60 5885.37 248.52 o -7 14 6 11395.32 11138.10 413.39 o -4 14 6 3971.43 3511.14 202.03 o -2 3 7 188.05 301.17 32.26 o -1 4 7 368.31 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