#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2211651.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 _[local]_cod_data_source_file wm2060Isup2.hkl _[local]_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 -3 8 4 408.83 562.20 60.59 o 0 8 4 2823.80 3097.48 140.88 o -8 9 4 17431.48 18024.65 368.72 o -5 9 4 10534.71 10274.81 156.33 o -2 9 4 118234.22 114866.08 1638.34 o -10 10 4 23833.61 24891.33 816.95 o -7 10 4 2822.66 2673.75 86.54 o -4 10 4 14752.01 14524.52 285.52 o -1 10 4 1453.06 1980.91 79.14 o -9 11 4 298.54 254.73 69.40 o -6 11 4 19956.60 19408.33 435.63 o -3 11 4 1134.89 1315.91 69.33 o 0 11 4 36143.21 36694.64 1237.49 o -11 12 4 1152.97 996.27 105.40 o -8 12 4 9016.40 9162.20 260.36 o -5 12 4 295.13 368.77 75.22 o -2 12 4 9565.06 10654.02 290.62 o -10 13 4 2784.73 2139.77 123.89 o -7 13 4 2401.94 2671.01 176.69 o -4 13 4 17951.94 17810.20 515.55 o -1 13 4 457.31 398.01 111.48 o -9 14 4 385.60 301.46 107.42 o -6 14 4 12601.64 11930.19 444.45 o -1 3 5 2694.45 2821.39 93.29 o -3 4 5 47791.15 50501.57 705.65 o -2 5 5 5573.13 6111.81 118.55 o -4 6 5 7205.47 7561.31 120.61 o -1 6 5 7194.43 8076.87 200.73 o -6 7 5 9958.64 9469.26 135.83 o -3 7 5 21847.73 22276.51 300.50 o -5 8 5 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 7 368.31 476.18 21.07 o -3 5 7 1972.33 2480.50 132.62 o -5 6 7 20320.53 21471.72 308.49 o -2 6 7 4351.90 4727.87 121.84 o -4 7 7 4007.72 4285.05 116.15 o -1 7 7 14739.03 14264.25 194.63 o -6 8 7 21492.34 21064.96 289.80 o -3 8 7 3744.87 3830.18 73.25 o -8 9 7 4566.41 4705.21 108.62 o -5 9 7 440.82 414.70 35.06 o -2 9 7 2008.72 2232.02 78.26 o -7 10 7 4688.35 5481.39 175.41 o -4 10 7 13612.28 13580.42 263.84 o -1 10 7 31636.46 32790.00 661.27 o -9 11 7 3106.79 3314.37 137.10 o -6 11 7 2844.04 2996.89 100.46 o -3 11 7 2433.21 2372.47 102.52 o -11 12 7 6247.42 6774.48 229.91 o -8 12 7 9807.10 9825.21 273.88 o -5 12 7 1228.67 1269.56 92.70 o -2 12 7 3390.94 3323.54 125.50 o -10 13 7 994.48 956.47 101.72 o -7 13 7 579.97 793.65 109.90 o -4 13 7 7990.02 8320.58 344.24 o -1 13 7 20451.72 18281.46 661.73 o -9 14 7 7526.17 6339.41 265.36 o -6 14 7 4970.87 4330.92 199.80 o 0 1 8 6997.65 6499.27 118.21 o -2 2 8 31078.14 29781.46 537.52 o -1 3 8 106337.10 102232.84 1359.67 o -3 4 8 264.16 358.63 21.25 o 0 4 8 120358.29 127377.14 2439.74 o -5 5 8 205891.13 197898.05 3825.77 o -2 5 8 238984.80 238269.08 3220.37 o -4 6 8 85626.22 84734.77 1171.21 o -1 6 8 67791.02 65920.33 927.85 o -6 7 8 4007.62 4013.27 74.81 o -3 7 8 62235.57 62291.89 769.76 o 0 7 8 69533.62 68969.45 1227.71 o -8 8 8 22735.14 23248.23 478.02 o -5 8 8 41292.88 41647.07 556.22 o -2 8 8 44917.20 44811.71 586.40 o -7 9 8 19022.77 19655.47 316.47 o -4 9 8 20366.75 20029.68 305.87 o -1 9 8 8210.94 7778.75 192.66 o -9 10 8 21584.55 22015.51 439.12 o -6 10 8 41996.24 42731.54 712.39 o -3 10 8 52980.32 52387.16 912.83 o 0 10 8 16408.07 16607.51 631.68 o -11 11 8 2856.84 3031.13 225.56 o -8 11 8 11682.78 11485.88 301.40 o -5 11 8 487.44 558.90 58.35 o -2 11 8 1080.27 1004.72 70.50 o -10 12 8 53936.68 57921.57 1420.01 o -7 12 8 26973.41 26951.21 653.45 o -4 12 8 8026.41 8135.19 265.18 o -1 12 8 1468.57 1373.27 97.98 o -12 13 8 19186.86 19572.57 681.85 o -9 13 8 717.95 688.24 98.76 o -6 13 8 13131.49 12930.11 420.77 o -3 13 8 15764.16 15836.60 544.47 o -8 14 8 1650.71 1348.67 138.16 o -5 14 8 5880.78 5412.26 264.72 o -1 2 9 14328.42 13963.57 175.93 o -2 4 9 4023.47 4440.03 66.61 o -4 5 9 62435.05 61785.85 817.87 o -1 5 9 14928.67 15907.03 234.99 o -3 6 9 51236.61 51594.18 703.08 o -5 7 9 686.45 899.37 53.32 o -2 7 9 16251.45 16096.15 224.62 o -7 8 9 30843.57 31644.08 427.75 o -4 8 9 1846.58 2013.68 51.61 o -1 8 9 2011.07 1952.27 65.09 o -6 9 9 45960.39 45918.90 679.66 o -3 9 9 5992.25 5846.16 128.86 o -8 10 9 5169.05 5273.34 147.78 o -5 10 9 17209.89 17601.66 323.65 o -2 10 9 2775.14 2783.13 103.40 o -10 11 9 30882.03 32508.12 749.85 o -7 11 9 13534.89 13486.64 307.57 o -4 11 9 2405.11 2312.32 89.45 o -1 11 9 2057.93 2018.31 132.63 o -9 12 9 40330.19 41725.45 1055.44 o -6 12 9 4738.29 5217.32 177.15 o -3 12 9 472.93 485.14 70.12 o -11 13 9 3715.04 3326.46 164.86 o -8 13 9 6417.82 6319.61 250.43 o -5 13 9 2620.35 2649.57 141.44 o -2 13 9 522.80 587.71 132.51 o -10 14 9 7640.79 7737.17 354.04 o -7 14 9 10361.20 10451.67 381.65 o -4 14 9 396.17 613.60 142.26 o -1 1 10 138343.00 139954.33 2144.28 o 0 2 10 1028585.31 1048904.50 23545.37 o -2 3 10 83226.13 78200.66 988.14 o -4 4 10 546503.88 541747.56 10354.88 o -1 4 10 60335.64 60593.88 802.01 o -3 5 10 47237.43 49612.34 659.74 o 0 5 10 77513.84 73570.26 1380.00 o -5 6 10 38168.77 36227.77 462.86 o -2 6 10 131087.86 125897.03 1678.11 o -7 7 10 18879.80 19928.48 387.13 o -4 7 10 30950.33 30385.37 387.30 o -1 7 10 2422.59 2430.69 51.89 o -6 8 10 31441.11 31086.35 409.72 o -3 8 10 58300.12 57660.63 736.05 o 0 8 10 24060.03 24475.54 558.14 o -8 9 10 10688.04 11436.99 218.30 o -5 9 10 8771.59 9304.60 160.26 o -2 9 10 27228.88 26978.08 450.91 o -10 10 10 31169.38 32279.75 1043.42 o -7 10 10 67653.26 68064.47 1171.27 o -4 10 10 12490.13 12268.10 230.93 o -1 10 10 13493.18 13546.58 309.37 o -9 11 10 446.15 538.40 68.26 o -6 11 10 865.88 886.27 60.39 o -3 11 10 6222.20 6538.03 188.61 o 0 11 10 14245.49 13865.23 508.35 o -11 12 10 3873.37 3879.80 249.63 o -8 12 10 6881.90 7264.40 229.00 o -5 12 10 72184.20 76549.30 1577.12 o -2 12 10 3894.14 3380.95 142.95 o -10 13 10 4193.99 3613.93 172.83 o -7 13 10 11806.00 11833.73 392.10 o -4 13 10 3350.82 3213.67 144.65 o -9 14 10 13312.19 12106.52 452.85 o -6 14 10 1640.97 1420.42 124.80 o -1 3 11 10501.79 11532.11 156.45 o -3 4 11 9998.74 9438.55 132.88 o -2 5 11 11615.87 12038.83 169.71 o -4 6 11 1926.06 2035.77 52.11 o -1 6 11 15629.96 15463.90 212.02 o -6 7 11 3109.31 3024.40 69.22 o -3 7 11 27296.18 26216.96 337.81 o -5 8 11 24863.52 24923.29 326.14 o -2 8 11 5664.82 5699.38 99.59 o -7 9 11 433.89 429.16 35.62 o -4 9 11 14046.96 14057.08 223.82 o -1 9 11 46401.55 46115.51 715.13 o -9 10 11 4935.31 4753.26 185.94 o -6 10 11 2383.57 2261.79 83.87 o -3 10 11 25999.91 27284.29 463.24 o -8 11 11 1314.26 1161.67 101.82 o -5 11 11 3968.07 4163.85 116.95 o -2 11 11 1552.08 1407.82 75.50 o -10 12 11 1066.81 1010.58 110.98 o -7 12 11 8079.07 8543.35 251.36 o -4 12 11 2585.58 2718.01 131.60 o 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