#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/10/2201015.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_2201015_Fobs loop_ _publ_author_name 'El Bali, Brahim' 'Lachkar, Mohammed' 'Sghyar, Mohamed' 'Rachid, Ouarsal' 'Aziz Alaoui, Tahiri' 'Bolte, Michael' _publ_section_title ; Ennea-ammonium dibromide tetra(thiosulfato)argentate ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first i37 _journal_page_last i38 _journal_volume 58 _journal_year 2002 _space_group_IT_number 122 _symmetry_space_group_name_Hall 'I -4 2bw' _symmetry_space_group_name_H-M 'I -4 2 d' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 13.2634 _cell_length_b 13.2634 _cell_length_c 16.4524 _exptl_crystal_F_000 1760.00 _reflns_d_resolution_high 0.7200 _[local]_cod_data_source_file br6048Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' b25 in I-42d' _shelx_refln_list_code 4 _shelx_f_calc_maximum 392.15 _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, -z' '-x, -y, z' '-y, x, -z' 'x, -y+1/2, -z+1/4' '-y+1/2, -x, z+3/4' '-x, y+1/2, -z+1/4' 'y+1/2, x, z+3/4' 'x+1/2, y+1/2, z+1/2' 'y+1/2, -x+1/2, -z+1/2' '-x+1/2, -y+1/2, z+1/2' '-y+1/2, x+1/2, -z+1/2' 'x+1/2, -y+1, -z+3/4' '-y+1, -x+1/2, z+5/4' '-x+1/2, y+1, -z+3/4' 'y+1, x+1/2, z+5/4' 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 0 2 0 24912.98 30016.96 399.74 o 2 2 0 105725.92 139490.27 4053.50 o 1 3 0 4195.64 4161.52 23.81 o 2 4 0 27654.09 32873.32 380.87 o 1 5 0 7.69 365.32 42.78 o 3 5 0 47945.78 60273.65 741.96 o 0 6 0 17678.23 17078.57 333.21 o 2 6 0 1617.15 1438.10 126.05 o 4 6 0 27777.63 32027.91 527.92 o 6 6 0 16667.53 12726.81 396.53 o 1 7 0 2038.13 974.05 20.25 o 3 7 0 32.81 202.78 16.35 o 5 7 0 6108.40 7211.67 123.28 o 0 8 0 100057.84 101263.70 566.36 o 2 8 0 24614.50 29370.76 457.23 o 4 8 0 74742.90 76146.05 1432.99 o 6 8 0 8878.97 8967.04 159.57 o 8 8 0 20617.76 20492.69 707.40 o 1 9 0 20155.88 19537.52 270.14 o 3 9 0 9.55 139.85 15.18 o 5 9 0 624.53 374.63 16.26 o 7 9 0 21710.11 22486.40 443.66 o 0 10 0 9771.82 8147.06 148.19 o 2 10 0 5118.16 3448.43 60.41 o 4 10 0 2552.68 2862.96 62.34 o 6 10 0 922.14 1203.87 29.23 o 8 10 0 7496.81 8453.09 189.73 o 10 10 0 692.14 660.66 45.88 o 1 11 0 1617.10 1742.60 23.99 o 3 11 0 5141.54 4848.06 88.54 o 5 11 0 2814.57 2672.56 81.24 o 7 11 0 154.08 220.13 15.59 o 9 11 0 7434.27 7946.12 270.35 o 0 12 0 32682.25 36347.52 409.74 o 2 12 0 14375.84 16288.63 241.38 o 4 12 0 17336.96 17745.50 483.92 o 6 12 0 18263.11 18628.02 550.06 o 8 12 0 17986.28 18801.07 503.81 o 10 12 0 866.32 809.70 35.28 o 12 12 0 2269.83 2314.35 87.56 o 1 13 0 161.70 354.20 15.39 o 3 13 0 7881.75 8351.51 163.44 o 5 13 0 3853.37 4062.61 107.43 o 7 13 0 2750.80 2470.15 79.56 o 9 13 0 593.94 617.27 15.70 o 11 13 0 1256.66 1550.59 62.51 o 0 14 0 3005.29 2473.77 31.03 o 2 14 0 479.42 431.63 14.10 o 4 14 0 29.36 96.07 14.43 o 6 14 0 506.42 512.58 17.46 o 8 14 0 803.23 873.79 19.37 o 10 14 0 1135.26 920.96 34.30 o 1 15 0 565.15 715.76 18.92 o 3 15 0 592.15 661.42 16.73 o 5 15 0 6226.85 6456.12 193.69 o 7 15 0 1549.41 1466.75 55.56 o 9 15 0 218.21 304.95 15.29 o 0 16 0 3267.27 3779.36 90.52 o 2 16 0 8148.00 7994.93 184.32 o 4 16 0 9456.86 9576.42 238.30 o 6 16 0 2768.33 2661.31 92.57 o 8 16 0 2304.69 2293.20 65.98 o 1 17 0 260.44 382.54 14.04 o 3 17 0 452.05 529.91 16.94 o 5 17 0 777.79 653.08 23.34 o 7 17 0 2202.11 1765.70 49.44 o 0 18 0 726.42 547.49 19.72 o 2 18 0 292.19 141.71 15.00 o -1 2 1 27730.40 28697.00 466.98 o 1 2 1 28777.44 29976.10 420.17 o -2 3 1 16656.08 13670.65 188.92 o 0 3 1 79.46 479.55 20.77 o 2 3 1 17716.58 14847.49 273.12 o -3 4 1 26425.71 41242.47 377.54 o -1 4 1 3531.33 1287.91 22.13 o 1 4 1 3772.89 1368.67 19.40 o 3 4 1 25830.85 40448.13 616.52 o -4 5 1 1466.42 1536.54 17.76 o -2 5 1 28533.92 20616.30 171.23 o 0 5 1 10341.81 5457.77 72.78 o 2 5 1 30185.61 22138.40 335.70 o 4 5 1 1708.62 1763.72 33.16 o -5 6 1 13741.71 10504.22 160.01 o -3 6 1 47266.73 45814.49 528.47 o -1 6 1 8122.55 3709.70 53.94 o 1 6 1 7411.69 3252.70 45.34 o 3 6 1 44643.95 41669.83 811.42 o 5 6 1 13986.42 10490.19 171.70 o -6 7 1 3788.56 3962.78 73.51 o -4 7 1 1068.69 1817.40 26.29 o -2 7 1 24369.82 21307.51 285.22 o 0 7 1 2263.64 5585.45 56.47 o 2 7 1 23321.20 20013.26 277.90 o 4 7 1 696.34 1442.41 25.15 o 6 7 1 4773.99 4957.52 88.43 o -7 8 1 913.26 909.14 16.67 o -5 8 1 3172.51 4398.79 83.65 o -3 8 1 4288.58 5030.86 57.26 o -1 8 1 2688.27 4663.95 84.13 o 1 8 1 2483.36 4661.14 55.12 o 3 8 1 3585.43 4196.44 170.65 o 5 8 1 3661.66 4932.67 79.37 o 7 8 1 1123.83 1081.90 23.80 o -8 9 1 3488.74 3320.31 67.67 o -6 9 1 14995.17 15289.38 378.66 o -4 9 1 412.36 656.42 16.34 o -2 9 1 31539.25 29819.08 444.94 o 0 9 1 148.02 277.73 16.29 o 2 9 1 29986.31 27763.06 571.97 o 4 9 1 398.75 729.31 32.52 o 6 9 1 15593.54 15850.97 302.88 o 8 9 1 3806.58 3634.87 81.58 o -9 10 1 3261.20 3232.41 80.53 o -7 10 1 7008.07 7530.68 171.81 o -5 10 1 10125.83 9270.66 182.57 o -3 10 1 4305.89 3767.95 68.60 o -1 10 1 10620.40 10292.43 145.80 o 1 10 1 11233.89 11244.17 161.27 o 3 10 1 5053.78 4541.26 96.61 o 5 10 1 10643.00 9908.05 252.14 o 7 10 1 6733.10 6983.31 155.90 o 9 10 1 3308.31 3225.03 86.45 o -10 11 1 776.79 1007.70 31.24 o -8 11 1 382.35 341.72 15.72 o -6 11 1 8914.88 10438.46 284.85 o -4 11 1 2954.59 2779.73 52.49 o -2 11 1 3120.40 3382.21 42.03 o 0 11 1 1969.40 1517.45 23.96 o 2 11 1 2619.79 2815.50 42.29 o 4 11 1 2643.27 2560.75 71.52 o 6 11 1 8592.60 9836.82 282.28 o 8 11 1 320.99 293.26 16.45 o 10 11 1 600.40 777.06 24.86 o -11 12 1 202.42 195.35 15.51 o -9 12 1 1298.19 1309.52 40.63 o -7 12 1 4210.62 4656.23 139.51 o -5 12 1 840.20 946.23 17.65 o -3 12 1 1789.85 1766.52 31.61 o -1 12 1 3361.80 3326.02 41.29 o 1 12 1 3757.86 3769.83 139.18 o 3 12 1 2002.14 1959.94 35.97 o 5 12 1 998.75 1183.79 35.15 o 7 12 1 3946.66 4229.89 137.23 o 9 12 1 1307.06 1326.40 41.55 o 11 12 1 206.89 218.79 15.21 o -12 13 1 723.94 623.05 22.02 o -10 13 1 1702.16 1685.02 69.04 o -8 13 1 699.17 675.19 15.90 o -6 13 1 4994.63 5071.11 161.00 o -4 13 1 304.19 410.61 15.94 o -2 13 1 7907.08 7923.69 117.09 o 0 13 1 1296.85 1548.07 22.69 o 2 13 1 7974.10 7935.59 113.25 o 4 13 1 269.38 378.00 17.26 o 6 13 1 4533.20 4554.49 133.85 o 8 13 1 693.51 664.25 15.38 o 10 13 1 1801.02 1783.58 72.69 o 12 13 1 756.50 620.08 31.10 o -11 14 1 1123.79 1092.07 44.60 o -9 14 1 1293.35 1335.91 45.68 o -7 14 1 2327.05 2515.83 97.54 o -5 14 1 903.34 929.54 24.00 o -3 14 1 2175.75 2484.01 49.22 o -1 14 1 4036.54 4620.76 71.52 o 1 14 1 4098.35 4685.87 79.66 o 3 14 1 2069.58 2307.79 42.04 o 5 14 1 869.61 888.44 28.13 o 7 14 1 2029.92 2093.44 79.24 o 9 14 1 1267.14 1319.82 53.79 o 11 14 1 1006.24 938.64 42.96 o -10 15 1 2233.18 2056.53 79.92 o -8 15 1 574.08 543.44 24.55 o -6 15 1 740.60 895.68 31.17 o -4 15 1 126.39 152.03 13.70 o -2 15 1 2694.80 2656.99 47.21 o 0 15 1 597.55 622.58 14.28 o 2 15 1 2864.35 2856.91 55.82 o 4 15 1 133.43 185.74 15.84 o 6 15 1 572.85 644.41 20.22 o 8 15 1 545.73 514.10 17.87 o 10 15 1 2228.82 1977.06 71.18 o -9 16 1 224.48 274.93 37.25 o -7 16 1 183.41 171.22 14.38 o -5 16 1 1477.53 1209.09 32.61 o -3 16 1 2479.47 2519.27 59.15 o -1 16 1 291.51 208.17 13.88 o 1 16 1 347.75 296.46 13.99 o 3 16 1 2318.79 2256.19 57.45 o 5 16 1 1591.06 1381.14 43.97 o 7 16 1 160.86 96.97 14.16 o 9 16 1 254.04 286.12 37.38 o -6 17 1 2470.41 1987.12 73.16 o -4 17 1 1420.95 1292.94 36.40 o -2 17 1 1351.82 1267.16 34.60 o 0 17 1 59.82 98.03 13.44 o 2 17 1 1284.61 1209.20 29.65 o 4 17 1 1431.78 1330.44 48.48 o 6 17 1 2403.09 1942.93 64.49 o -3 18 1 1307.61 1234.72 40.40 o -1 18 1 155.16 169.49 13.79 o 1 18 1 148.15 157.48 13.51 o 3 18 1 1163.48 1055.75 26.45 o -1 1 2 38980.29 45463.07 1267.86 o 1 1 2 38092.86 45488.98 663.00 o 0 2 2 17878.17 28041.78 329.61 o -3 3 2 71020.75 86021.39 1512.04 o -1 3 2 11413.48 11738.23 154.89 o 1 3 2 11478.63 11775.37 114.95 o 3 3 2 74056.01 88073.76 2019.31 o -2 4 2 33302.28 26055.02 351.83 o 0 4 2 369.88 585.04 17.09 o 2 4 2 27682.90 19992.42 316.23 o -5 5 2 53399.42 63520.25 1000.90 o -3 5 2 13377.19 12167.74 137.16 o -1 5 2 10757.22 11955.60 131.01 o 1 5 2 9848.86 10555.93 93.90 o 3 5 2 13062.06 11572.86 209.44 o 5 5 2 51071.93 59414.89 1073.17 o -2 6 2 480.91 688.54 15.98 o 0 6 2 38400.20 23615.16 245.72 o 2 6 2 462.62 658.81 15.63 o -7 7 2 15408.69 16114.86 260.85 o -5 7 2 4825.22 4861.33 152.07 o -3 7 2 20201.17 20338.41 249.44 o -1 7 2 23969.89 26153.19 287.91 o 1 7 2 23231.96 24948.51 230.86 o 3 7 2 21377.73 21447.37 388.41 o 5 7 2 4894.38 4925.10 84.27 o 7 7 2 16627.40 17695.67 597.17 o -6 8 2 4957.45 4636.90 99.60 o -4 8 2 264.57 324.47 15.26 o -2 8 2 1211.55 629.48 15.60 o 0 8 2 157.49 82.98 14.77 o 2 8 2 1799.43 1204.02 18.86 o 4 8 2 251.16 362.92 26.56 o 6 8 2 3819.07 3459.35 52.42 o -9 9 2 24516.81 27876.37 806.86 o -7 9 2 5258.00 5847.04 116.94 o -5 9 2 13800.11 14951.92 279.58 o -3 9 2 4869.46 5659.60 66.72 o -1 9 2 7743.92 8488.22 109.97 o 1 9 2 7180.41 7793.92 65.63 o 3 9 2 5504.19 6445.73 122.99 o 5 9 2 12787.76 13581.14 244.35 o 7 9 2 5199.12 5684.38 106.54 o 9 9 2 23360.40 25495.98 995.71 o -8 10 2 385.54 580.78 18.12 o -6 10 2 294.35 484.65 15.92 o -4 10 2 2521.76 2255.60 36.56 o -2 10 2 1724.19 1705.24 31.99 o 0 10 2 1438.41 2444.73 32.65 o 2 10 2 1859.77 1858.33 28.69 o 4 10 2 2589.33 2331.65 49.32 o 6 10 2 301.96 511.85 18.73 o 8 10 2 578.47 782.38 23.71 o -11 11 2 954.19 976.32 52.83 o -9 11 2 2483.86 2637.19 81.19 o -7 11 2 12473.70 13416.26 356.74 o -5 11 2 7053.01 7500.58 162.36 o -3 11 2 3934.39 4033.96 51.26 o -1 11 2 8642.90 8745.45 132.08 o 1 11 2 7946.19 7834.63 120.65 o 3 11 2 4384.92 4666.78 98.07 o 5 11 2 6718.46 6952.73 171.26 o 7 11 2 13452.77 14528.64 348.07 o 9 11 2 2463.52 2627.24 80.27 o 11 11 2 1153.12 1207.66 39.96 o -10 12 2 368.30 355.10 17.83 o -8 12 2 182.73 228.06 15.52 o -6 12 2 94.19 331.13 15.50 o -4 12 2 6760.23 6968.43 147.87 o -2 12 2 1549.75 1667.16 27.69 o 0 12 2 1.25 307.46 15.53 o 2 12 2 939.24 1010.55 17.14 o 4 12 2 6719.60 6878.61 149.48 o 6 12 2 118.58 331.37 14.92 o 8 12 2 166.78 240.87 15.03 o 10 12 2 563.76 603.11 22.20 o -11 13 2 2173.32 2038.07 79.77 o -9 13 2 2493.23 2506.15 79.99 o -7 13 2 3039.19 3094.36 80.02 o -5 13 2 8079.89 8425.51 199.25 o -3 13 2 1711.53 1817.89 35.05 o -1 13 2 7783.00 8048.91 127.62 o 1 13 2 7296.81 7322.68 125.74 o 3 13 2 1912.22 2016.18 43.61 o 5 13 2 7466.78 7466.33 194.43 o 7 13 2 3255.73 3348.24 111.78 o 9 13 2 2310.94 2245.71 63.08 o 11 13 2 2200.12 2096.58 94.33 o -10 14 2 33.46 24.61 14.84 o -8 14 2 734.16 655.70 24.26 o -6 14 2 3374.34 3446.23 108.47 o -4 14 2 42.64 114.67 14.29 o -2 14 2 1788.20 1538.24 27.28 o 0 14 2 2028.56 2221.06 37.46 o 2 14 2 1762.03 1552.48 33.98 o 4 14 2 144.99 258.30 16.06 o 6 14 2 3449.46 3434.02 123.88 o 8 14 2 983.29 985.18 34.07 o 10 14 2 33.65 70.07 14.46 o -9 15 2 1690.40 1614.98 58.64 o -7 15 2 1446.63 1291.56 38.62 o -5 15 2 1535.05 1493.07 48.88 o -3 15 2 4728.70 4363.41 103.12 o -1 15 2 2621.81 3071.53 50.79 o 1 15 2 2608.03 3063.83 62.62 o 3 15 2 5177.21 5036.37 101.71 o 5 15 2 1347.26 1260.95 37.57 o 7 15 2 1673.22 1565.16 56.61 o 9 15 2 1624.95 1534.70 50.53 o -8 16 2 997.83 857.93 26.50 o -6 16 2 30.27 40.31 13.63 o -4 16 2 798.53 794.62 19.63 o -2 16 2 369.73 419.68 14.84 o 0 16 2 3751.79 3555.49 67.30 o 2 16 2 413.84 473.25 14.80 o 4 16 2 749.50 753.24 19.83 o 6 16 2 68.73 87.67 14.72 o 8 16 2 1012.15 862.04 42.89 o -5 17 2 3231.05 2770.78 88.28 o -3 17 2 3138.02 2836.25 71.26 o -1 17 2 1007.26 997.30 23.71 o 1 17 2 904.35 874.24 24.00 o 3 17 2 3299.42 3146.04 106.58 o 5 17 2 2965.25 2435.01 79.33 o -2 18 2 1696.61 1466.53 38.61 o 0 18 2 166.81 191.64 13.84 o 2 18 2 1696.46 1489.57 45.69 o 0 1 3 62302.04 81249.02 464.44 o -1 2 3 2404.88 1327.39 22.04 o 1 2 3 2717.34 1517.61 21.39 o -2 3 3 15322.87 14027.33 109.53 o 0 3 3 124393.42 145025.05 2229.53 o 2 3 3 13800.62 13032.94 94.85 o -3 4 3 37841.71 32157.92 267.86 o -1 4 3 47953.59 42167.07 368.63 o 1 4 3 48248.00 42440.70 397.46 o 3 4 3 40800.23 35380.79 383.31 o -4 5 3 51937.68 49152.79 498.90 o -2 5 3 7800.28 11342.12 125.30 o 0 5 3 5799.75 2639.65 34.86 o 2 5 3 9311.27 12489.09 160.70 o 4 5 3 51393.09 47011.28 610.03 o -5 6 3 5507.37 5569.45 53.30 o -3 6 3 9420.15 6595.22 71.94 o -1 6 3 25839.81 26996.83 202.25 o 1 6 3 28107.24 28824.16 261.37 o 3 6 3 9778.04 6807.68 111.60 o 5 6 3 6388.37 6166.16 99.22 o -6 7 3 3069.45 3729.18 45.77 o -4 7 3 41041.73 38923.30 452.42 o -2 7 3 59.75 401.66 15.17 o 0 7 3 17307.02 11263.70 107.98 o 2 7 3 186.52 408.93 20.46 o 4 7 3 41163.51 38643.96 673.05 o 6 7 3 2570.79 3278.18 57.86 o -7 8 3 12665.30 11762.93 166.86 o -5 8 3 7509.38 6364.46 73.40 o -3 8 3 21434.86 18543.26 190.37 o -1 8 3 40301.30 36555.79 326.23 o 1 8 3 39453.40 35517.65 297.94 o 3 8 3 22477.52 19174.59 296.14 o 5 8 3 8212.68 7137.40 131.24 o 7 8 3 12050.79 10777.24 230.54 o -8 9 3 10966.51 11814.87 241.32 o -6 9 3 299.24 304.33 14.64 o -4 9 3 6249.61 6138.06 59.77 o -2 9 3 784.86 914.56 15.05 o 0 9 3 3374.32 2306.74 31.24 o 2 9 3 1068.44 1161.71 24.05 o 4 9 3 7372.98 7206.49 128.68 o 6 9 3 322.07 330.63 18.16 o 8 9 3 10484.25 11031.36 254.28 o -9 10 3 3303.29 3143.27 69.43 o -7 10 3 664.70 758.48 20.47 o -5 10 3 1002.50 1315.95 21.76 o -3 10 3 3987.37 4271.38 48.38 o -1 10 3 3232.60 2684.61 32.33 o 1 10 3 3417.42 2730.73 25.26 o 3 10 3 3468.47 3804.48 56.94 o 5 10 3 1170.29 1450.88 29.31 o 7 10 3 525.35 588.16 17.27 o 9 10 3 3413.53 3264.74 82.72 o -10 11 3 718.74 710.17 24.29 o -8 11 3 6459.52 6589.62 176.74 o -6 11 3 553.63 512.15 15.32 o -4 11 3 4086.43 3899.42 57.39 o -2 11 3 2486.59 2879.96 41.63 o 0 11 3 26450.75 26343.10 402.21 o 2 11 3 2699.40 3014.56 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