#------------------------------------------------------------------------------ #$Date: 2016-04-02 21:38:10 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180793 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/24/2012415.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_2012415_Fobs loop_ _publ_author_name 'Guesmi, Abderrahmen' 'Driss, Ahmed' _publ_section_title ; AgCo~3~PO~4~(HPO~4~)~2~ ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first i16 _journal_page_last i17 _journal_volume 58 _journal_year 2002 _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 114.140 _cell_angle_gamma 90.000 _cell_length_a 12.0350 _cell_length_b 12.2350 _cell_length_c 6.5410 _exptl_crystal_F_000 1084.00 _reflns_d_resolution_high 0.7837 _cod_data_source_file br1345Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' gues6 in C 2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 475.07 _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 16.54 161.70 4.32 o 4 0 0 122046.48 129099.05 1208.32 o 6 0 0 61569.20 67371.45 648.19 o 8 0 0 30777.61 31965.38 113.43 o 10 0 0 48573.56 52435.77 244.34 o 12 0 0 584.54 550.03 20.58 o 14 0 0 41651.00 42901.98 362.09 o 1 1 0 24300.81 26137.60 901.28 o 3 1 0 100.90 172.74 7.01 o 5 1 0 93129.68 102655.60 210.10 o 7 1 0 1088.27 1184.74 19.16 o 9 1 0 14578.56 14946.39 123.90 o 11 1 0 168.70 201.74 12.09 o 13 1 0 8166.57 8199.32 79.70 o 0 2 0 5910.96 6823.28 32.97 o 2 2 0 3602.15 3652.83 37.30 o 4 2 0 7436.71 8398.51 52.30 o 6 2 0 1391.19 1479.31 19.89 o 8 2 0 2768.08 2810.65 38.34 o 10 2 0 298.83 295.20 13.67 o 12 2 0 5069.57 5094.71 58.65 o 1 3 0 31910.83 35286.16 167.08 o 3 3 0 127141.81 129943.61 2653.46 o 5 3 0 995.51 1197.79 31.73 o 7 3 0 110729.20 120517.13 761.44 o 9 3 0 71.87 102.65 38.68 o 11 3 0 33589.78 34606.50 558.71 o 13 3 0 5620.91 5418.77 66.16 o 0 4 0 639.15 631.84 13.97 o 2 4 0 131292.63 141489.88 1072.75 o 4 4 0 11463.70 12433.18 172.08 o 6 4 0 38877.29 41910.89 239.17 o 8 4 0 8186.82 8816.86 104.56 o 10 4 0 274.53 311.33 14.14 o 12 4 0 21431.98 22148.57 128.88 o 1 5 0 8744.15 10152.56 44.74 o 3 5 0 20827.05 23206.96 511.55 o 5 5 0 145.47 144.14 7.94 o 7 5 0 674.37 722.06 16.68 o 9 5 0 914.12 899.34 21.84 o 11 5 0 3.87 34.05 6.15 o 13 5 0 643.30 593.09 23.81 o 0 6 0 33891.72 37884.30 144.71 o 2 6 0 19764.07 21481.11 116.77 o 4 6 0 8911.39 9308.54 53.76 o 6 6 0 5992.68 6132.48 112.37 o 8 6 0 1334.91 1323.73 24.71 o 10 6 0 8215.76 8141.90 70.52 o 12 6 0 46.17 49.61 7.81 o 1 7 0 24387.44 26676.79 90.65 o 3 7 0 607.51 674.84 45.38 o 5 7 0 32843.03 35004.48 275.01 o 7 7 0 773.46 803.94 24.12 o 9 7 0 11010.28 11432.42 81.13 o 11 7 0 769.97 748.39 24.53 o 0 8 0 1111.23 1113.69 27.05 o 2 8 0 281.57 283.26 21.89 o 4 8 0 87.89 121.81 54.54 o 6 8 0 552.39 617.34 37.62 o 8 8 0 85.70 117.15 6.61 o 10 8 0 860.91 812.40 24.30 o 12 8 0 15.15 20.02 11.15 o 1 9 0 7690.09 7982.79 54.58 o 3 9 0 1499.68 1554.75 58.18 o 5 9 0 5341.87 5656.82 99.52 o 7 9 0 57.11 66.76 10.63 o 9 9 0 5008.10 4734.11 69.41 o 11 9 0 689.99 647.69 24.67 o 0 10 0 355.74 336.68 18.54 o 2 10 0 199.57 229.40 11.55 o 4 10 0 2085.83 2092.28 62.75 o 6 10 0 22.32 90.82 45.98 o 8 10 0 3269.70 3204.78 46.67 o 10 10 0 611.14 616.53 24.43 o 1 11 0 5.28 7.12 10.46 o 3 11 0 2220.60 3323.11 1066.59 o 5 11 0 2146.85 2036.89 35.16 o 7 11 0 1046.93 1202.90 98.49 o 9 11 0 22.89 38.41 11.90 o 0 12 0 5637.75 4918.32 73.91 o 2 12 0 9679.74 10028.60 75.89 o 4 12 0 1050.82 1247.19 28.38 o 6 12 0 71.81 75.43 22.76 o 8 12 0 4924.54 5053.28 156.09 o 1 13 0 49.39 186.41 109.19 o 3 13 0 4550.67 4696.22 56.48 o 5 13 0 346.45 366.53 22.63 o 7 13 0 1114.74 1177.73 32.61 o 0 14 0 11086.29 10737.51 123.64 o 2 14 0 670.57 648.15 22.65 o 4 14 0 2180.27 2329.04 42.77 o 6 14 0 197.37 241.96 19.66 o 1 15 0 400.37 453.08 49.85 o 3 15 0 455.74 391.84 28.79 o -13 1 1 914.57 918.51 36.14 o -11 1 1 4530.14 4233.69 67.71 o -9 1 1 1729.79 1613.08 35.76 o -7 1 1 738.97 633.21 19.04 o -5 1 1 255.08 399.74 12.93 o -3 1 1 397.30 397.74 10.55 o -1 1 1 804.56 825.55 11.95 o 1 1 1 6323.43 6678.22 36.55 o 3 1 1 7313.07 7494.48 50.20 o 5 1 1 18757.88 20218.06 104.87 o 7 1 1 2541.27 2610.35 42.66 o 9 1 1 1693.00 1615.78 39.57 o 11 1 1 4549.23 4554.15 77.06 o 13 1 1 771.19 722.76 35.77 o -14 2 1 371.55 558.18 30.53 o -12 2 1 4160.83 3831.68 69.76 o -10 2 1 310.11 300.01 18.05 o -8 2 1 1313.54 1266.06 30.29 o -6 2 1 8828.19 9113.68 68.42 o -4 2 1 990.07 1157.35 19.91 o -2 2 1 7528.69 7327.60 42.40 o 0 2 1 4.51 24.08 2.64 o 2 2 1 654.29 638.96 13.88 o 4 2 1 13340.14 13954.16 79.20 o 6 2 1 353.66 382.85 15.57 o 8 2 1 8954.92 8819.58 86.27 o 10 2 1 1280.40 1231.44 38.23 o 12 2 1 357.88 362.49 25.84 o -13 3 1 7002.41 6694.89 101.14 o -11 3 1 3476.32 3246.47 61.85 o -9 3 1 8187.87 8108.82 84.42 o -7 3 1 2566.22 2210.82 37.29 o -5 3 1 3849.99 3321.26 39.01 o -3 3 1 19225.02 18321.33 83.75 o -1 3 1 4187.71 4221.49 33.60 o 1 3 1 46120.17 48350.57 134.91 o 3 3 1 12851.65 13037.31 72.75 o 5 3 1 19698.11 19606.83 106.76 o 7 3 1 3743.23 3738.58 52.40 o 9 3 1 19732.19 19759.09 143.86 o 11 3 1 5770.40 5714.73 88.02 o -14 4 1 9010.77 8382.37 120.98 o -12 4 1 92.16 87.30 9.20 o -10 4 1 39.67 36.81 5.73 o -8 4 1 18745.81 17805.48 122.75 o -6 4 1 1011.78 879.77 22.82 o -4 4 1 21255.86 20986.79 103.08 o -2 4 1 565.71 627.93 15.27 o 0 4 1 33898.39 35832.93 123.00 o 2 4 1 189.84 361.03 12.25 o 4 4 1 108.04 237.94 11.78 o 6 4 1 36549.07 38398.76 171.57 o 8 4 1 2939.90 3193.92 53.32 o 10 4 1 10156.54 9764.44 108.86 o 12 4 1 53.43 49.86 8.76 o -13 5 1 2418.32 2372.18 62.02 o -11 5 1 1666.30 1584.49 43.97 o -9 5 1 9764.75 9263.99 95.80 o -7 5 1 135.09 131.53 11.75 o -5 5 1 8890.80 8590.15 71.60 o -3 5 1 4156.35 4162.78 43.70 o -1 5 1 123.86 156.31 9.08 o 1 5 1 14298.20 14453.67 79.30 o 3 5 1 9891.83 10299.42 71.18 o 5 5 1 9163.13 9055.80 75.56 o 7 5 1 667.84 692.09 24.76 o 9 5 1 890.70 875.53 31.36 o 11 5 1 2817.84 2746.21 62.82 o -12 6 1 2380.85 2376.94 59.65 o -10 6 1 20366.20 18999.39 153.60 o -8 6 1 3708.54 3520.60 57.17 o -6 6 1 21077.12 20995.06 128.58 o -4 6 1 10771.42 10797.64 80.93 o -2 6 1 27121.23 27827.00 127.67 o 0 6 1 23357.64 24618.96 115.79 o 2 6 1 22849.41 23020.32 113.38 o 4 6 1 11749.83 11561.16 84.87 o 6 6 1 4929.62 4933.25 60.89 o 8 6 1 12553.66 12686.58 113.06 o 10 6 1 4919.07 4563.46 76.38 o 12 6 1 6099.95 5945.63 98.96 o -13 7 1 76.67 164.25 12.66 o -11 7 1 25976.91 25176.12 195.35 o -9 7 1 43.68 34.81 7.14 o -7 7 1 25644.90 25356.20 158.43 o -5 7 1 13610.28 13468.11 102.03 o -3 7 1 6590.58 6326.07 63.20 o -1 7 1 46184.19 51693.05 193.60 o 1 7 1 240.41 223.64 12.55 o 3 7 1 93886.06 100202.95 299.24 o 5 7 1 923.94 835.90 25.85 o 7 7 1 41677.51 42057.25 212.65 o 9 7 1 6633.30 6466.31 88.70 o 11 7 1 2878.10 2765.24 65.22 o -12 8 1 2693.61 2651.07 66.60 o -10 8 1 1746.11 1922.54 51.26 o -8 8 1 5311.04 5053.05 75.46 o -6 8 1 10931.37 11040.23 101.63 o -4 8 1 12630.38 12244.24 98.75 o -2 8 1 20171.47 20477.65 123.89 o 0 8 1 10333.30 10759.90 84.92 o 2 8 1 8106.49 8273.01 75.71 o 4 8 1 1979.83 1917.28 39.02 o 6 8 1 9166.00 8869.30 91.61 o 8 8 1 15897.62 15855.99 137.41 o 10 8 1 2198.87 2090.30 54.67 o -11 9 1 1688.28 1804.01 54.09 o -9 9 1 490.29 474.01 26.93 o -7 9 1 11397.53 11316.15 113.67 o -5 9 1 669.38 696.09 26.85 o -3 9 1 5005.26 4917.17 64.43 o -1 9 1 7309.98 7599.46 76.78 o 1 9 1 938.11 967.67 28.07 o 3 9 1 2252.76 2199.60 42.64 o 5 9 1 255.78 296.03 19.91 o 7 9 1 3016.20 2992.95 58.41 o 9 9 1 5.77 32.26 7.57 o -10 10 1 3990.61 3946.90 79.68 o -8 10 1 29291.78 29203.21 208.13 o -6 10 1 2528.81 2461.58 53.89 o -4 10 1 54988.55 59594.05 270.51 o -2 10 1 2488.52 2514.56 47.87 o 0 10 1 39166.75 41237.69 203.90 o 2 10 1 10464.87 10424.93 98.23 o 4 10 1 10539.25 10622.03 103.61 o 6 10 1 32702.06 32910.55 203.77 o 8 10 1 80.61 241.92 19.95 o -9 11 1 15842.34 16259.78 164.27 o -7 11 1 3977.94 3921.27 74.98 o -5 11 1 1473.85 1303.65 41.47 o -3 11 1 1059.20 1076.27 35.61 o -1 11 1 1494.54 1584.63 40.23 o 1 11 1 29824.54 30044.18 181.21 o 3 11 1 13690.84 13911.67 123.93 o 5 11 1 24374.76 24871.28 178.46 o 7 11 1 1550.39 1563.23 46.79 o 9 11 1 5155.10 4958.80 89.78 o -8 12 1 76.48 75.61 9.41 o -6 12 1 5584.11 5743.78 91.60 o -4 12 1 2857.03 2778.06 59.98 o -2 12 1 11379.13 11580.44 118.31 o 0 12 1 876.51 799.51 31.42 o 2 12 1 3746.64 3775.28 67.10 o 4 12 1 33.04 65.95 8.46 o 6 12 1 366.48 433.64 27.31 o 8 12 1 2584.91 2700.60 67.07 o -7 13 1 5580.12 5248.71 94.38 o -5 13 1 6199.20 5851.33 95.14 o -3 13 1 6503.56 6419.54 93.93 o -1 13 1 6863.30 6416.61 91.84 o 1 13 1 1615.83 1391.96 42.68 o 3 13 1 14614.96 13815.53 140.96 o 5 13 1 43.91 20.96 13.09 o -6 14 1 15063.02 14466.96 165.09 o -4 14 1 2407.32 2763.26 66.63 o -2 14 1 22508.72 21585.83 183.58 o 0 14 1 199.93 282.71 22.23 o 2 14 1 5956.40 5455.22 90.24 o 4 14 1 2283.91 2096.44 60.15 o -3 15 1 2262.06 2503.92 66.72 o -1 15 1 307.55 486.42 30.77 o 1 15 1 11027.73 11559.57 137.40 o -14 0 2 16016.89 15510.60 157.32 o -12 0 2 30375.38 30683.78 197.00 o -10 0 2 16699.29 16281.67 122.09 o -8 0 2 176591.38 178822.53 448.33 o -6 0 2 414.57 568.41 16.73 o -4 0 2 155018.86 127673.02 290.38 o -2 0 2 46263.86 40967.30 122.06 o 0 0 2 97194.76 89750.57 222.39 o 2 0 2 67836.09 66761.47 200.41 o 4 0 2 750.69 729.66 21.33 o 6 0 2 112854.37 122215.97 369.00 o 8 0 2 1457.46 1534.16 39.70 o 10 0 2 48784.60 50900.55 279.02 o 12 0 2 8121.55 7743.28 115.21 o -15 1 2 0.56 14.68 13.33 o -13 1 2 12917.22 13109.76 134.38 o -11 1 2 218.57 192.08 16.20 o -9 1 2 6897.45 7069.35 73.53 o -7 1 2 4540.07 4386.38 49.37 o -5 1 2 16381.06 16758.85 86.17 o -3 1 2 59812.88 51839.60 154.13 o -1 1 2 18714.98 18661.62 80.59 o 1 1 2 62697.57 61510.16 173.39 o 3 1 2 2777.14 2756.18 35.62 o 5 1 2 14452.93 14760.91 99.25 o 7 1 2 3767.52 3857.30 57.25 o 9 1 2 1209.94 1260.19 38.15 o 11 1 2 8071.04 7884.96 110.03 o -14 2 2 1907.85 1877.70 55.56 o -12 2 2 84.55 88.03 8.03 o -10 2 2 912.74 929.74 29.47 o -8 2 2 2952.19 2961.84 44.97 o -6 2 2 3009.34 2726.61 37.17 o -4 2 2 114.99 169.77 9.88 o -2 2 2 3856.71 3732.02 35.10 o 0 2 2 3595.93 3517.01 32.82 o 2 2 2 9727.03 10980.88 67.79 o 4 2 2 1223.53 1171.41 25.63 o 6 2 2 8.92 7.45 8.43 o 8 2 2 5467.67 5444.58 73.40 o 10 2 2 126.75 102.27 11.89 o -13 3 2 48.53 61.72 7.57 o -11 3 2 57612.56 58801.39 279.92 o -9 3 2 2971.94 2883.60 49.45 o -7 3 2 21264.13 20978.33 120.71 o -5 3 2 72850.87 69467.84 221.67 o -3 3 2 3871.48 4051.58 39.99 o -1 3 2 107372.49 103989.63 259.51 o 1 3 2 9051.25 9826.38 62.01 o 3 3 2 89483.54 90719.04 259.16 o 5 3 2 1479.43 1570.73 32.27 o 7 3 2 23557.59 23995.49 150.88 o 9 3 2 30015.54 30372.56 197.74 o 11 3 2 36.16 41.31 8.95 o -14 4 2 7594.94 7756.33 112.42 o -12 4 2 4299.29 4124.63 73.54 o -10 4 2 37412.32 38136.73 209.70 o -8 4 2 1990.39 1813.17 37.63 o -6 4 2 91953.60 91589.46 286.40 o -4 4 2 12090.51 12650.77 80.85 o -2 4 2 11496.21 10071.86 67.11 o 0 4 2 5561.12 4817.03 45.14 o 2 4 2 9936.82 10130.18 70.45 o 4 4 2 40684.98 41921.79 174.33 o 6 4 2 1345.31 1252.17 32.08 o 8 4 2 37497.17 38887.88 215.18 o 10 4 2 20.20 17.93 12.93 o -13 5 2 991.18 1054.31 41.54 o -11 5 2 812.00 715.97 31.90 o -9 5 2 5334.98 5297.27 71.24 o -7 5 2 6460.74 6357.96 68.92 o -5 5 2 279.20 259.40 14.52 o -3 5 2 3728.08 3470.35 42.05 o -1 5 2 3614.15 3908.43 43.91 o 1 5 2 1283.95 1206.49 24.21 o 3 5 2 1196.98 1094.23 25.49 o 5 5 2 1646.69 1600.37 34.47 o 7 5 2 118.98 185.73 15.70 o 9 5 2 126.73 320.03 22.99 o 11 5 2 158.20 138.73 13.77 o -12 6 2 2.41 -3.65 11.73 o -10 6 2 54.41 90.66 9.32 o -8 6 2 4046.19 4100.79 61.43 o -6 6 2 2530.40 2442.78 42.79 o -4 6 2 35345.53 36515.03 164.10 o -2 6 2 967.28 979.15 24.05 o 0 6 2 2372.17 2362.37 36.69 o 2 6 2 16003.98 15842.93 99.37 o 4 6 2 330.42 407.44 18.33 o 6 6 2 9364.82 9326.91 92.02 o 8 6 2 158.96 127.83 13.43 o 10 6 2 2442.73 2348.14 59.08 o -13 7 2 7639.51 7628.74 113.72 o -11 7 2 98.52 108.57 11.59 o -9 7 2 13410.15 13658.59 124.84 o -7 7 2 4027.23 3977.99 61.12 o -5 7 2 2354.43 2378.52 42.30 o -3 7 2 37010.40 38948.78 175.14 o -1 7 2 109.54 131.76 9.69 o 1 7 2 41342.34 42628.89 181.51 o 3 7 2 517.10 565.88 20.99 o 5 7 2 10248.26 10130.47 94.59 o 7 7 2 8451.23 8423.20 96.36 o 9 7 2 340.02 359.19 24.92 o -12 8 2 2636.26 2632.67 66.97 o -10 8 2 85.59 157.73 13.12 o -8 8 2 35.87 87.58 8.46 o -6 8 2 638.58 621.78 25.25 o -4 8 2 1.08 29.78 5.09 o -2 8 2 1564.21 1560.77 34.35 o 0 8 2 1739.53 1729.38 35.53 o 2 8 2 811.21 742.96 24.57 o 4 8 2 8330.13 7931.45 83.94 o 6 8 2 71.39 106.66 12.38 o 8 8 2 64.78 47.93 8.09 o 10 8 2 109.94 153.39 18.58 o -11 9 2 3183.40 3149.14 70.95 o -9 9 2 14984.35 14713.99 141.62 o -7 9 2 22.93 41.06 13.76 o -5 9 2 81.85 66.76 6.16 o -3 9 2 3352.52 3313.11 54.16 o -1 9 2 6164.70 6152.81 71.40 o 1 9 2 3734.19 3688.25 55.66 o 3 9 2 80.31 89.63 6.93 o 5 9 2 3520.73 3498.98 60.57 o 7 9 2 1732.14 1731.74 47.70 o 9 9 2 179.51 193.38 17.91 o -10 10 2 1235.63 1333.58 45.80 o -8 10 2 671.54 631.59 31.69 o -6 10 2 1002.58 1116.09 36.67 o -4 10 2 996.05 1059.87 33.57 o -2 10 2 2552.44 2571.87 49.17 o 0 10 2 2729.79 2804.00 51.67 o 2 10 2 49.15 18.60 12.96 o 4 10 2 1223.04 1198.85 37.04 o 6 10 2 220.16 266.91 20.21 o 8 10 2 2736.64 2384.00 60.78 o -9 11 2 7.98 44.64 15.35 o -7 11 2 979.38 1082.35 40.04 o -5 11 2 844.69 700.10 31.66 o -3 11 2 44.58 45.91 6.90 o -1 11 2 1237.07 1222.47 37.09 o 1 11 2 304.31 265.58 19.55 o 3 11 2 100.66 78.04 7.91 o 5 11 2 4.46 23.01 13.02 o 7 11 2 205.96 220.45 20.02 o -8 12 2 229.31 234.68 19.63 o -6 12 2 9370.63 9897.70 120.95 o -4 12 2 140.36 121.47 9.04 o -2 12 2 5466.46 5747.02 84.30 o 0 12 2 2739.01 2928.59 58.37 o 2 12 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