#------------------------------------------------------------------------------ #$Date: 2016-04-03 03:54:30 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181121 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/00/2220098.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_2220098_Fobs loop_ _publ_author_name 'Panagiotidis, Kosta' 'Glaum, Robert' _publ_section_title ; Ag~2~PdP~2~O~7~ ; _journal_coeditor_code BR2086 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first i84 _journal_volume 64 _journal_year 2008 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _audit_update_record ; 2008-10-29 # Formatted by publCIF ; _cell_angle_alpha 90.000 _cell_angle_beta 116.750 _cell_angle_gamma 90.000 _cell_length_a 15.7390 _cell_length_b 5.7177 _cell_length_c 8.1870 _exptl_crystal_F_000 904.00 _reflns_d_resolution_high 0.7130 _cod_data_source_file br2086Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Ag2 O7 P2 Pd1 Mit den Parametern von Na2PdP2O7 (COL= 72751)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 458.75 _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 13572.70 15721.85 228.45 o 4 0 0 88369.72 90278.95 1239.48 o 6 0 0 22884.93 23987.10 433.27 o 8 0 0 102448.40 106321.98 1873.56 o 10 0 0 14246.29 14770.43 525.55 o 12 0 0 30512.90 32078.83 795.94 o 14 0 0 442.13 812.50 389.75 o 16 0 0 1423.19 1933.44 476.77 o 18 0 0 10939.05 11269.18 798.40 o 1 1 0 14267.17 14445.96 224.07 o 3 1 0 15585.78 16766.08 768.01 o 5 1 0 35048.10 34685.46 496.12 o 7 1 0 275.68 322.84 316.86 o 9 1 0 39805.68 42175.33 1031.26 o 11 1 0 2318.53 2428.32 604.78 o 13 1 0 27466.85 29116.33 818.54 o 15 1 0 80.36 839.23 604.32 o 17 1 0 11511.77 13098.12 689.95 o 19 1 0 2.86 -650.34 650.34 o 0 2 0 2706.03 2751.36 282.19 o 2 2 0 27341.84 26841.38 422.47 o 4 2 0 27996.02 28573.95 1168.72 o 6 2 0 64984.64 67880.47 2092.83 o 8 2 0 1019.41 747.54 498.90 o 10 2 0 6701.00 6914.73 440.53 o 12 2 0 5496.88 6139.29 476.68 o 14 2 0 11274.13 12017.35 602.28 o 16 2 0 6862.52 7595.17 740.47 o 18 2 0 1955.20 2608.77 647.47 o 1 3 0 6497.62 6307.82 295.43 o 3 3 0 32489.72 33813.91 1697.54 o 5 3 0 757.39 832.40 469.51 o 7 3 0 31318.04 31602.91 2142.69 o 9 3 0 8.60 574.68 332.29 o 11 3 0 30965.44 33741.35 848.31 o 13 3 0 912.08 -754.62 1152.79 o 15 3 0 14452.10 14146.44 722.09 o 17 3 0 1257.65 660.84 1901.45 o 0 4 0 5724.69 6632.62 588.00 o 2 4 0 58457.03 60056.05 915.62 o 4 4 0 506.84 396.68 739.38 o 6 4 0 60253.70 61280.92 1262.60 o 8 4 0 667.60 817.76 398.09 o 10 4 0 12602.98 12183.37 600.55 o 12 4 0 1009.96 411.04 610.33 o 14 4 0 6139.83 7115.78 628.69 o 16 4 0 5999.85 7801.80 701.72 o 1 5 0 5424.69 5307.58 605.33 o 3 5 0 7592.50 7672.14 723.32 o 5 5 0 223.03 -94.82 598.48 o 7 5 0 7589.93 8560.16 529.03 o 9 5 0 1969.79 2048.10 1772.75 o 11 5 0 6066.44 5829.74 598.29 o 13 5 0 537.72 421.34 741.69 o 15 5 0 2925.45 2828.64 696.08 o 0 6 0 30720.22 30250.73 1088.41 o 2 6 0 112.18 569.12 398.28 o 4 6 0 6435.22 6175.67 564.18 o 6 6 0 164.36 838.85 443.86 o 8 6 0 10595.28 9913.45 651.06 o 10 6 0 3127.10 3305.61 647.49 o 12 6 0 5451.83 5481.45 1286.42 o 1 7 0 535.08 -392.20 1607.77 o 3 7 0 1404.26 1330.07 580.29 o 5 7 0 10787.28 12269.27 768.55 o 7 7 0 52.48 -405.55 1320.13 o 9 7 0 4214.97 4861.70 1438.74 o 0 8 0 5506.93 6954.79 1057.32 o -19 1 1 4520.81 5007.80 692.59 o -17 1 1 9497.39 9543.03 631.90 o -15 1 1 2537.90 1150.03 1086.15 o -13 1 1 11159.77 11429.11 1153.91 o -11 1 1 39328.20 39501.31 790.81 o -9 1 1 12156.40 11934.53 445.72 o -7 1 1 7273.75 7171.70 524.24 o -5 1 1 62363.39 65792.70 3137.05 o -3 1 1 30736.39 30835.63 671.04 o -1 1 1 1952.85 1844.92 170.55 o 1 1 1 9037.02 9124.86 313.88 o 3 1 1 8236.97 7784.48 258.41 o 5 1 1 15161.75 14901.14 376.29 o 7 1 1 11328.50 10818.32 399.24 o 9 1 1 49.60 302.27 310.41 o 11 1 1 8801.76 9466.78 747.18 o 13 1 1 15584.81 15038.14 718.87 o 15 1 1 2175.49 2376.47 501.79 o 17 1 1 2091.19 1932.92 2160.09 o -18 2 1 1076.52 2587.62 2857.95 o -16 2 1 2576.73 2583.84 518.46 o -14 2 1 50.93 -840.69 962.20 o -12 2 1 1763.98 1413.34 409.37 o -10 2 1 101.24 44.42 891.82 o -8 2 1 7863.89 7323.06 382.68 o -6 2 1 36417.05 34710.04 573.89 o -4 2 1 45278.44 46898.28 717.28 o -2 2 1 41170.63 40267.45 579.42 o 0 2 1 92196.97 87973.12 1243.45 o 2 2 1 67657.69 65345.37 924.53 o 4 2 1 40149.57 39953.34 604.51 o 6 2 1 43822.43 42382.06 688.09 o 8 2 1 37790.86 35281.97 1035.06 o 10 2 1 7820.23 7466.45 888.14 o 12 2 1 4963.69 5039.60 910.66 o 14 2 1 4602.58 4313.24 698.99 o 16 2 1 135.64 -915.28 915.28 o 18 2 1 167.37 -856.32 856.32 o -19 3 1 454.38 -1701.60 2047.79 o 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-66.94 447.21 o 12 4 1 649.97 156.17 633.18 o 14 4 1 1745.71 2299.12 605.77 o 16 4 1 217.53 -557.39 2411.46 o -15 5 1 1145.34 250.39 1026.99 o -13 5 1 5449.86 5128.13 652.13 o -11 5 1 15731.15 16582.67 695.21 o -9 5 1 6548.18 6767.88 523.44 o -7 5 1 4860.95 4353.56 477.69 o -5 5 1 17725.34 17372.38 1439.10 o -3 5 1 4028.27 4379.58 484.66 o -1 5 1 46.38 -623.09 700.20 o 1 5 1 1393.94 1428.02 410.83 o 3 5 1 1748.67 2131.06 774.85 o 5 5 1 3368.73 3966.59 440.45 o 7 5 1 1453.31 2166.74 798.23 o 9 5 1 448.89 924.89 627.84 o 11 5 1 5368.22 5985.27 609.56 o 13 5 1 8356.71 9816.07 791.23 o -12 6 1 205.54 699.47 779.94 o -10 6 1 192.93 -1373.33 1373.33 o -8 6 1 218.82 -745.77 1073.59 o -6 6 1 4980.93 4471.53 599.20 o -4 6 1 1698.15 2187.73 810.01 o -2 6 1 3642.83 3757.06 477.50 o 0 6 1 9802.16 9296.70 573.28 o 2 6 1 11930.03 10610.91 595.07 o 4 6 1 3090.70 1775.86 2043.34 o 6 6 1 5945.35 5817.59 581.69 o 8 6 1 3864.63 3158.69 604.72 o 10 6 1 741.53 789.68 591.22 o 12 6 1 308.36 -482.78 915.22 o 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