#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/84/2218496.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_2218496_Fobs loop_ _publ_author_name 'Gall, P.' 'Gougeon, P.' _publ_section_title ; The pyrochlore-type molybdate Pr~1.37~Ca~0.63~Mo~2~O~7~ ; _journal_coeditor_code PK2092 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first i42 _journal_volume 64 _journal_year 2008 _space_group_IT_number 227 _symmetry_space_group_name_Hall '-F 4vw 2vw 3' _symmetry_space_group_name_H-M 'F d -3 m :2' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 10.4329 _cell_length_b 10.4329 _cell_length_c 10.4329 _exptl_crystal_F_000 1867.44 _reflns_d_resolution_high 0.4996 _[local]_cod_data_source_file pk2092Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' *** pr227 ***' _shelx_refln_list_code 4 _shelx_F_calc_maximum 1081.36 _shelx_F_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'z, x, y' '-x+1/4, -y+1/4, z' 'x, -y+1/4, -z+1/4' 'y+3/4, -x, z+3/4' 'y, z, x' '-z+1/4, -x+1/4, y' 'z, -x+1/4, -y+1/4' 'x+3/4, -z, y+3/4' '-x+1/4, y, -z+1/4' '-y, x+3/4, z+3/4' '-y, -x, -z' '-y+1/4, -z+1/4, x' 'y, -z+1/4, -x+1/4' 'z+3/4, -y, x+3/4' '-z+1/4, x, -y+1/4' '-x, z+3/4, y+3/4' '-x, -z, -y' '-y+1/4, z, -x+1/4' 'y+3/4, x+3/4, -z' 'x+3/4, z+3/4, -y' '-z+1/2, -y+1/2, -x' '-z, y+3/4, x+3/4' 'z+3/4, y+3/4, -x' 'x, y+1/2, z+1/2' 'z, x+1/2, y+1/2' '-x+1/4, -y+3/4, z+1/2' 'x, -y+3/4, -z+3/4' 'y+3/4, -x+1/2, z+5/4' 'y, z+1/2, x+1/2' '-z+1/4, -x+3/4, y+1/2' 'z, -x+3/4, -y+3/4' 'x+3/4, -z+1/2, y+5/4' '-x+1/4, y+1/2, -z+3/4' '-y, x+5/4, z+5/4' '-y, -x+1/2, -z+1/2' '-y+1/4, -z+3/4, x+1/2' 'y, -z+3/4, -x+3/4' 'z+3/4, -y+1/2, x+5/4' '-z+1/4, x+1/2, -y+3/4' '-x, z+5/4, y+5/4' '-x, -z+1/2, -y+1/2' '-y+1/4, z+1/2, -x+3/4' 'y+3/4, x+5/4, -z+1/2' 'x+3/4, z+5/4, -y+1/2' '-z+1/2, -y+1, -x+1/2' '-z, y+5/4, x+5/4' 'z+3/4, y+5/4, -x+1/2' 'x+1/2, y, z+1/2' 'z+1/2, x, y+1/2' '-x+3/4, -y+1/4, z+1/2' 'x+1/2, -y+1/4, -z+3/4' 'y+5/4, -x, z+5/4' 'y+1/2, z, x+1/2' '-z+3/4, -x+1/4, y+1/2' 'z+1/2, -x+1/4, -y+3/4' 'x+5/4, -z, y+5/4' '-x+3/4, y, -z+3/4' '-y+1/2, x+3/4, z+5/4' '-y+1/2, -x, -z+1/2' '-y+3/4, -z+1/4, x+1/2' 'y+1/2, -z+1/4, -x+3/4' 'z+5/4, -y, x+5/4' '-z+3/4, x, -y+3/4' '-x+1/2, z+3/4, y+5/4' '-x+1/2, -z, -y+1/2' '-y+3/4, z, -x+3/4' 'y+5/4, x+3/4, -z+1/2' 'x+5/4, z+3/4, -y+1/2' '-z+1, -y+1/2, -x+1/2' '-z+1/2, y+3/4, x+5/4' 'z+5/4, y+3/4, -x+1/2' 'x+1/2, y+1/2, z' 'z+1/2, x+1/2, y' '-x+3/4, -y+3/4, z' 'x+1/2, -y+3/4, -z+1/4' 'y+5/4, -x+1/2, z+3/4' 'y+1/2, z+1/2, x' '-z+3/4, -x+3/4, y' 'z+1/2, -x+3/4, -y+1/4' 'x+5/4, -z+1/2, y+3/4' '-x+3/4, y+1/2, -z+1/4' '-y+1/2, x+5/4, z+3/4' '-y+1/2, -x+1/2, -z' '-y+3/4, -z+3/4, x' 'y+1/2, -z+3/4, -x+1/4' 'z+5/4, -y+1/2, x+3/4' '-z+3/4, x+1/2, -y+1/4' '-x+1/2, z+5/4, y+3/4' '-x+1/2, -z+1/2, -y' '-y+3/4, z+1/2, -x+1/4' 'y+5/4, x+5/4, -z' 'x+5/4, z+5/4, -y' '-z+1, -y+1, -x' '-z+1/2, y+5/4, x+3/4' 'z+5/4, y+5/4, -x' '-x, -y, -z' '-z, -x, -y' 'x-1/4, y-1/4, -z' '-x, y-1/4, z-1/4' '-y-3/4, x, -z-3/4' '-y, -z, -x' 'z-1/4, x-1/4, -y' '-z, x-1/4, y-1/4' '-x-3/4, z, -y-3/4' 'x-1/4, -y, z-1/4' 'y, -x-3/4, -z-3/4' 'y, x, z' 'y-1/4, z-1/4, -x' '-y, z-1/4, x-1/4' '-z-3/4, y, -x-3/4' 'z-1/4, -x, y-1/4' 'x, -z-3/4, -y-3/4' 'x, z, y' 'y-1/4, -z, x-1/4' '-y-3/4, -x-3/4, z' '-x-3/4, -z-3/4, y' 'z-1/2, y-1/2, x' 'z, -y-3/4, -x-3/4' '-z-3/4, -y-3/4, x' '-x, -y+1/2, -z+1/2' '-z, -x+1/2, -y+1/2' 'x-1/4, y+1/4, -z+1/2' '-x, y+1/4, z+1/4' '-y-3/4, x+1/2, -z-1/4' '-y, -z+1/2, -x+1/2' 'z-1/4, x+1/4, -y+1/2' '-z, x+1/4, y+1/4' '-x-3/4, z+1/2, -y-1/4' 'x-1/4, -y+1/2, z+1/4' 'y, -x-1/4, -z-1/4' 'y, x+1/2, z+1/2' 'y-1/4, z+1/4, -x+1/2' '-y, z+1/4, x+1/4' '-z-3/4, y+1/2, -x-1/4' 'z-1/4, -x+1/2, y+1/4' 'x, -z-1/4, -y-1/4' 'x, z+1/2, y+1/2' 'y-1/4, -z+1/2, x+1/4' '-y-3/4, -x-1/4, z+1/2' '-x-3/4, -z-1/4, y+1/2' 'z-1/2, y, x+1/2' 'z, -y-1/4, -x-1/4' '-z-3/4, -y-1/4, x+1/2' '-x+1/2, -y, -z+1/2' '-z+1/2, -x, -y+1/2' 'x+1/4, y-1/4, -z+1/2' '-x+1/2, y-1/4, z+1/4' '-y-1/4, x, -z-1/4' '-y+1/2, -z, -x+1/2' 'z+1/4, x-1/4, -y+1/2' '-z+1/2, x-1/4, y+1/4' '-x-1/4, z, -y-1/4' 'x+1/4, -y, z+1/4' 'y+1/2, -x-3/4, -z-1/4' 'y+1/2, x, z+1/2' 'y+1/4, z-1/4, -x+1/2' '-y+1/2, z-1/4, x+1/4' '-z-1/4, y, -x-1/4' 'z+1/4, -x, y+1/4' 'x+1/2, -z-3/4, -y-1/4' 'x+1/2, z, y+1/2' 'y+1/4, -z, x+1/4' '-y-1/4, -x-3/4, z+1/2' '-x-1/4, -z-3/4, y+1/2' 'z, y-1/2, x+1/2' 'z+1/2, -y-3/4, -x-1/4' '-z-1/4, -y-3/4, x+1/2' '-x+1/2, -y+1/2, -z' '-z+1/2, -x+1/2, -y' 'x+1/4, y+1/4, -z' '-x+1/2, y+1/4, z-1/4' '-y-1/4, x+1/2, -z-3/4' '-y+1/2, -z+1/2, -x' 'z+1/4, x+1/4, -y' '-z+1/2, x+1/4, y-1/4' '-x-1/4, z+1/2, -y-3/4' 'x+1/4, -y+1/2, z-1/4' 'y+1/2, -x-1/4, -z-3/4' 'y+1/2, x+1/2, z' 'y+1/4, z+1/4, -x' '-y+1/2, z+1/4, x-1/4' '-z-1/4, y+1/2, -x-3/4' 'z+1/4, -x+1/2, y-1/4' 'x+1/2, -z-1/4, -y-3/4' 'x+1/2, z+1/2, y' 'y+1/4, -z+1/2, x-1/4' '-y-1/4, -x-1/4, z' '-x-1/4, -z-1/4, y' 'z, y, x' 'z+1/2, -y-1/4, -x-3/4' '-z-1/4, -y-1/4, x' 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 1 1 184.09 527.98 12.83 o 0 2 2 164.71 246.35 9.16 o 1 1 3 132.67 259.06 9.16 o 1 3 3 21161.90 21909.78 491.09 o 3 3 3 13599.83 15329.10 446.22 o 0 0 4 700040.81 736133.44 17596.27 o 2 2 4 3606.07 3661.21 61.17 o 0 4 4 1169346.00 1125377.50 21890.30 o 2 4 4 19.15 68.85 12.95 o 4 4 4 578437.56 587613.19 21753.15 o 1 1 5 8024.25 8327.91 122.43 o 1 3 5 1461.25 1562.16 43.16 o 3 3 5 231.49 293.92 16.43 o 1 5 5 1343.70 1433.77 36.08 o 3 5 5 2290.96 2281.82 60.09 o 5 5 5 6624.30 6196.76 160.67 o 0 2 6 3807.37 3898.89 113.99 o 2 2 6 739971.38 785260.31 35631.70 o 2 4 6 116.28 119.75 12.95 o 4 4 6 25.78 27.46 22.16 o 0 6 6 5673.84 5326.25 112.21 o 2 6 6 504956.31 523183.19 11887.05 o 4 6 6 3105.36 3220.18 64.19 o 6 6 6 382268.59 397815.16 25080.91 o 1 1 7 2906.95 2770.42 57.91 o 1 3 7 1079.74 1073.87 23.51 o 3 3 7 11302.17 10479.08 437.65 o 1 5 7 900.17 916.24 27.68 o 3 5 7 2869.42 2723.45 52.71 o 5 5 7 148.44 121.32 36.62 o 1 7 7 3099.88 2622.44 93.58 o 3 7 7 2508.64 2505.11 125.63 o 5 7 7 86.61 92.56 30.47 o 7 7 7 2013.63 2253.38 156.73 o 0 0 8 703839.75 715500.44 17813.29 o 2 2 8 5410.86 5188.11 72.66 o 0 4 8 430292.78 436232.53 5234.97 o 2 4 8 49.37 63.63 12.52 o 4 4 8 438307.31 429869.25 5389.56 o 2 6 8 370.22 316.12 19.73 o 4 6 8 29.19 19.59 23.03 o 6 6 8 9.50 0.00 24.56 o 0 8 8 327257.06 310878.84 7342.12 o 2 8 8 139.76 126.98 27.01 o 4 8 8 301765.69 308188.75 16523.67 o 6 8 8 100.90 124.95 33.40 o 8 8 8 181589.16 183144.73 16033.75 o 1 1 9 200.70 192.98 22.89 o 1 3 9 108.80 170.48 19.69 o 3 3 9 4088.17 4222.87 86.90 o 1 5 9 1162.25 1080.64 28.63 o 3 5 9 412.75 368.29 39.91 o 5 5 9 711.39 873.61 127.30 o 1 7 9 937.23 789.83 34.27 o 3 7 9 236.27 222.42 40.42 o 5 7 9 232.81 240.75 29.85 o 7 7 9 1414.42 1645.71 99.86 o 1 9 9 51.43 -8.17 37.74 o 3 9 9 94.59 116.07 45.55 o 5 9 9 124.63 130.88 45.17 o 7 9 9 316.79 382.50 54.32 o 9 9 9 289.95 395.94 122.09 o 0 2 10 1825.94 1861.34 94.87 o 2 2 10 377932.16 378263.94 4729.85 o 2 4 10 701.65 720.61 48.91 o 4 4 10 1.48 -28.81 28.81 o 0 6 10 5680.01 5670.54 117.53 o 2 6 10 296975.84 293785.63 2863.75 o 4 6 10 1147.99 1142.31 44.96 o 6 6 10 234541.78 240759.39 15588.36 o 2 8 10 44.68 32.64 29.54 o 4 8 10 45.27 53.60 30.25 o 6 8 10 643.61 641.80 40.16 o 8 8 10 50.70 41.52 54.74 o 0 10 10 1944.54 2050.00 147.54 o 2 10 10 191278.73 183653.73 6959.05 o 4 10 10 3057.27 3253.25 136.62 o 6 10 10 158968.67 166279.22 16952.27 o 8 10 10 96.97 22.77 65.06 o 10 10 10 109048.84 129977.49 18396.90 o 1 1 11 585.08 638.41 67.77 o 1 3 11 774.74 695.87 28.42 o 3 3 11 762.40 710.16 56.33 o 1 5 11 69.45 74.94 20.90 o 3 5 11 171.75 176.15 26.85 o 5 5 11 1428.95 1674.47 393.96 o 1 7 11 113.04 104.94 30.10 o 3 7 11 650.48 651.85 56.44 o 5 7 11 118.78 108.99 34.19 o 7 7 11 843.92 742.67 115.40 o 1 9 11 276.42 279.36 49.21 o 3 9 11 403.56 405.82 76.52 o 5 9 11 56.63 106.28 42.94 o 7 9 11 57.23 121.42 44.95 o 9 9 11 80.33 66.95 68.02 o 1 11 11 52.75 70.50 83.66 o 3 11 11 358.16 303.08 109.41 o 5 11 11 98.18 37.37 86.51 o 7 11 11 64.36 147.96 85.99 o 9 11 11 34.32 26.97 74.67 o 11 11 11 181.77 302.41 190.23 o 0 0 12 240075.08 229937.53 5189.33 o 2 2 12 1420.62 1394.07 52.83 o 0 4 12 284510.16 279261.22 3700.08 o 2 4 12 59.09 56.04 24.38 o 4 4 12 219765.97 215525.05 5389.67 o 2 6 12 184.19 156.84 28.42 o 4 6 12 49.53 -1.48 33.51 o 6 6 12 181.14 246.07 87.89 o 0 8 12 183596.14 170587.08 3528.83 o 2 8 12 139.85 45.44 47.47 o 4 8 12 163588.70 162303.64 6355.34 o 6 8 12 157.84 163.28 39.82 o 8 8 12 142757.09 161403.64 15637.94 o 2 10 12 2.62 -41.94 69.77 o 4 10 12 19.37 15.42 49.92 o 6 10 12 55.52 24.15 62.93 o 8 10 12 103.31 62.43 55.69 o 10 10 12 739.26 786.72 117.18 o 0 12 12 119843.35 113028.31 5092.84 o 2 12 12 255.90 309.31 121.74 o 4 12 12 109398.44 115965.96 9412.90 o 6 12 12 132.34 136.88 99.17 o 8 12 12 73965.86 77411.72 11123.11 o 10 12 12 162.43 34.19 74.68 o 12 12 12 59607.35 65067.98 10361.65 o 1 1 13 54.35 72.32 28.15 o 1 3 13 984.37 1008.00 48.39 o 3 3 13 718.79 644.41 53.80 o 1 5 13 44.62 27.21 30.60 o 3 5 13 121.28 134.21 34.17 o 5 5 13 50.94 45.77 55.39 o 1 7 13 142.07 111.66 47.73 o 3 7 13 1523.14 1530.73 130.86 o 5 7 13 246.72 243.85 41.58 o 7 7 13 461.06 519.47 77.04 o 1 9 13 183.98 63.98 57.23 o 3 9 13 301.66 298.67 56.73 o 5 9 13 183.23 135.37 45.67 o 7 9 13 224.46 232.96 57.92 o 9 9 13 319.35 196.12 91.72 o 1 11 13 131.28 114.33 87.06 o 3 11 13 131.29 75.82 132.58 o 5 11 13 60.97 65.43 73.73 o 7 11 13 363.58 467.25 90.13 o 9 11 13 83.27 -20.24 69.24 o 11 11 13 34.06 -53.42 113.80 o 1 13 13 25.59 -1.51 122.75 o 3 13 13 676.08 666.65 139.19 o 5 13 13 344.92 150.40 118.47 o 7 13 13 257.18 344.46 137.79 o 9 13 13 71.35 -1.61 141.72 o 0 2 14 451.57 394.61 44.03 o 2 2 14 192318.94 193293.30 4993.55 o 2 4 14 0.77 23.28 38.47 o 4 4 14 15.60 27.78 53.00 o 0 6 14 518.94 535.03 69.96 o 2 6 14 156849.64 158409.53 3546.86 o 4 6 14 927.77 955.15 56.71 o 6 6 14 131852.78 142011.70 12956.21 o 2 8 14 55.90 4.46 51.27 o 4 8 14 3.22 24.83 54.47 o 6 8 14 17.62 31.29 47.70 o 8 8 14 69.28 -24.43 96.31 o 0 10 14 2281.83 2462.27 328.55 o 2 10 14 109469.27 109963.29 3542.25 o 4 10 14 101.85 206.40 73.31 o 6 10 14 90816.52 99228.18 7367.37 o 8 10 14 470.82 400.25 110.39 o 10 10 14 65050.05 73520.91 12254.83 o 2 12 14 94.75 64.61 97.92 o 4 12 14 37.71 26.48 86.84 o 6 12 14 144.39 72.32 89.28 o 8 12 14 49.00 -76.90 95.40 o 0 14 14 27.17 -173.93 192.24 o 2 14 14 64833.38 70820.35 5376.18 o 4 14 14 721.66 521.27 160.23 o 6 14 14 55771.67 54386.29 3963.42 o 1 1 15 65.21 68.63 39.16 o 1 3 15 61.20 105.83 32.77 o 3 3 15 214.87 107.56 53.00 o 1 5 15 440.14 521.11 50.09 o 3 5 15 41.06 44.03 40.87 o 5 5 15 239.27 220.39 64.09 o 1 7 15 30.83 -25.70 76.41 o 3 7 15 541.73 501.94 68.67 o 5 7 15 34.80 45.88 57.15 o 7 7 15 17.53 -65.84 89.79 o 1 9 15 43.99 16.05 77.83 o 3 9 15 36.53 95.52 76.00 o 5 9 15 249.34 125.45 63.21 o 7 9 15 50.31 -3.56 67.71 o 9 9 15 31.26 39.87 108.82 o 1 11 15 34.05 62.39 87.63 o 3 11 15 59.03 32.46 70.13 o 5 11 15 161.71 157.45 135.05 o 7 11 15 284.33 450.00 102.22 o 9 11 15 32.19 15.46 95.46 o 1 13 15 41.03 -106.51 106.51 o 3 13 15 154.63 312.71 111.30 o 5 13 15 27.56 -35.96 111.94 o 0 0 16 171411.20 182104.06 9941.98 o 2 2 16 182.02 267.62 64.12 o 0 4 16 107949.89 105599.77 2047.22 o 2 4 16 44.82 68.20 49.57 o 4 4 16 128703.02 138547.98 7634.78 o 2 6 16 14.36 83.88 54.69 o 4 6 16 37.44 25.71 57.21 o 6 6 16 129.31 234.22 89.99 o 0 8 16 105312.22 108797.56 3048.71 o 2 8 16 159.73 168.34 88.85 o 4 8 16 87024.30 92709.66 5141.34 o 6 8 16 102.72 127.96 80.60 o 8 8 16 65915.95 72925.18 8761.53 o 2 10 16 34.36 -25.65 129.09 o 4 10 16 44.64 -51.00 84.37 o 6 10 16 529.75 590.35 104.44 o 8 10 16 86.58 33.93 114.18 o 0 12 16 58424.65 60963.39 2516.64 o 2 12 16 170.83 125.03 106.83 o 4 12 16 60880.09 62310.81 3081.26 o 6 12 16 237.87 119.72 129.77 o 1 1 17 32.57 98.02 67.17 o 1 3 17 199.61 128.87 61.90 o 3 3 17 651.45 722.94 103.64 o 1 5 17 44.05 -39.96 69.00 o 3 5 17 53.56 53.32 62.55 o 5 5 17 299.27 162.58 81.92 o 1 7 17 190.30 220.87 82.61 o 3 7 17 309.17 359.71 80.98 o 5 7 17 56.86 114.88 68.90 o 7 7 17 508.39 541.25 131.86 o 1 9 17 37.02 21.03 84.73 o 3 9 17 299.85 293.16 101.21 o 5 9 17 118.42 40.30 89.62 o 7 9 17 83.89 224.42 157.37 o 1 11 17 27.21 -85.12 108.01 o 3 11 17 199.53 215.99 108.18 o 5 11 17 23.48 174.99 146.14 o 0 2 18 1.28 -17.08 86.92 o 2 2 18 90730.16 94572.76 3388.14 o 2 4 18 0.39 6.01 99.10 o 4 4 18 0.06 -53.92 88.65 o 0 6 18 606.98 701.28 161.48 o 2 6 18 77267.59 77500.41 2361.66 o 4 6 18 1.79 -63.83 64.44 o 6 6 18 64217.33 67107.02 6688.15 o 2 8 18 248.49 491.57 106.57 o 4 8 18 19.23 80.11 99.41 o 6 8 18 34.23 18.98 101.51 o 0 10 18 30.80 286.34 171.10 o 2 10 18 54937.70 49180.68 2335.58 o 1 1 19 25.46 110.14 103.08 o 1 3 19 30.28 -24.20 85.47 o 3 3 19 491.30 436.47 121.14 o 1 5 19 59.33 -112.61 114.48 o 3 5 19 29.16 23.18 90.51 o 5 5 19 160.43 132.16 131.39 o 1 7 19 172.12 -56.58 140.41 o 3 7 19 22.95 23.16 93.02 o 5 7 19 19.16 -170.88 170.88 o 0 0 20 49947.18 54833.35 3896.87 o 2 2 20 28.42 -60.64 100.47 o 0 4 20 69123.23 81028.12 3928.39 o 2 4 20 33.49 12.92 120.19 o 4 4 20 47730.01 38748.84 5607.78 o