#------------------------------------------------------------------------------
#$Date: 2010-03-05 20:15:21 +0200 (Fri, 05 Mar 2010) $
#$Revision: 1024 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/2225060.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_2225060_Fobs
loop_
_publ_author_name
'Thimmaiah, Srinivasa'
'Miller, Gordon J.'
_publ_section_title
;
 Pd~2.28(1)~Zn~10.37(1)~Al~0.35(1)~, a ternary \g-brass-type structure
;
_journal_coeditor_code           MG2090
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i5
_journal_volume                  66
_journal_year                    2010
_space_group_IT_number           217
_symmetry_space_group_name_Hall  'I -4 2 3'
_symmetry_space_group_name_H-M   'I -4 3 m'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   9.1079
_cell_length_b                   9.1079
_cell_length_c                   9.1079
_exptl_crystal_F_000             1681.49
_reflns_d_resolution_high        0.6226
_[local]_cod_data_source_file    mg2090Isup2.hkl
_[local]_cod_data_source_block   I
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' Srini059x in I-43m'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            924.84
_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'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y, x, z'
'-y, -x, z'
'y, -x, -z'
'-y, x, -z'
'x, z, y'
'-x, z, -y'
'-x, -z, y'
'x, -z, -y'
'z, y, x'
'z, -y, -x'
'-z, y, -x'
'-z, -y, x'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'z+1/2, x+1/2, y+1/2'
'z+1/2, -x+1/2, -y+1/2'
'-z+1/2, -x+1/2, y+1/2'
'-z+1/2, x+1/2, -y+1/2'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x+1/2'
'-y+1/2, -z+1/2, x+1/2'
'y+1/2, x+1/2, z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'x+1/2, z+1/2, y+1/2'
'-x+1/2, z+1/2, -y+1/2'
'-x+1/2, -z+1/2, y+1/2'
'x+1/2, -z+1/2, -y+1/2'
'z+1/2, y+1/2, x+1/2'
'z+1/2, -y+1/2, -x+1/2'
'-z+1/2, y+1/2, -x+1/2'
'-z+1/2, -y+1/2, x+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
0 1 1 1988.71 2016.39 303.70 o
0 0 2 3523.52 3062.65 317.67 o
-1 1 2 12981.80 12700.23 185.99 o
1 1 2 12729.18 11991.41 211.20 o
-2 2 2 36346.54 37362.37 395.90 o
0 2 2 416.31 386.48 169.52 o
2 2 2 37788.77 38759.38 1437.07 o
0 1 3 398.79 411.93 106.92 o
-1 2 3 4825.70 4497.65 96.17 o
1 2 3 5219.07 4794.83 99.58 o
-2 3 3 42065.33 41340.30 311.65 o
0 3 3 855330.94 833406.62 37217.20 o
2 3 3 39149.41 37629.30 583.95 o
0 0 4 1328.71 1046.12 170.68 o
-1 1 4 269292.94 270681.97 1987.82 o
1 1 4 273892.78 279435.41 4989.23 o
-2 2 4 41227.11 40130.31 336.23 o
0 2 4 3116.18 3156.06 80.79 o
2 2 4 42448.95 41325.86 477.98 o
-3 3 4 1348.22 1310.92 83.70 o
-1 3 4 1724.93 1463.22 73.93 o
1 3 4 1926.25 1829.59 75.48 o
3 3 4 1393.28 1156.76 118.62 o
-4 4 4 298610.81 294597.59 5041.94 o
-2 4 4 72303.31 69644.05 687.96 o
0 4 4 6785.52 7061.22 124.33 o
2 4 4 70264.95 67707.29 836.71 o
4 4 4 302968.12 305255.25 7765.35 o
0 1 5 9206.49 9267.13 79.59 o
-1 2 5 2253.75 2167.37 67.82 o
1 2 5 1603.99 1499.96 74.97 o
-2 3 5 8991.84 8729.13 92.57 o
0 3 5 8732.86 8477.38 114.14 o
2 3 5 9420.27 9243.08 98.89 o
-3 4 5 4694.78 4787.22 60.09 o
-1 4 5 3159.32 2892.91 66.72 o
1 4 5 3330.10 3212.78 68.59 o
3 4 5 4497.28 4574.17 92.06 o
-4 5 5 7634.87 7508.82 97.23 o
-2 5 5 15635.75 14471.78 120.11 o
0 5 5 102638.89 101814.41 984.19 o
2 5 5 17416.53 16141.13 273.16 o
4 5 5 8673.62 8451.92 210.55 o
0 0 6 260857.94 261579.77 1949.84 o
-1 1 6 12631.08 12087.90 108.20 o
1 1 6 11956.27 11384.27 131.05 o
-2 2 6 1197.82 1293.54 86.55 o
0 2 6 643.04 953.71 70.49 o
2 2 6 968.00 1112.97 103.73 o
-3 3 6 176581.44 177968.73 1442.03 o
-1 3 6 21324.69 20707.20 170.30 o
1 3 6 22929.31 22378.07 189.14 o
3 3 6 176648.91 178272.22 1750.99 o
-4 4 6 13457.81 13253.67 120.12 o
-2 4 6 4930.01 4721.35 68.26 o
0 4 6 7724.30 7715.40 99.97 o
2 4 6 4633.29 4648.95 76.44 o
4 4 6 12776.84 12421.12 207.36 o
-5 5 6 1274.76 1427.55 81.25 o
-3 5 6 10290.67 10177.11 78.69 o
-1 5 6 4726.10 4815.31 68.28 o
1 5 6 4097.98 4130.86 66.16 o
3 5 6 9062.50 8986.31 117.72 o
5 5 6 1637.96 1947.11 101.56 o
-6 6 6 40004.70 40398.64 713.46 o
-4 6 6 4232.24 4007.66 76.22 o
-2 6 6 30379.74 30573.40 286.68 o
0 6 6 127640.99 131553.62 1623.92 o
2 6 6 28050.43 27160.49 338.14 o
4 6 6 4782.67 4239.05 107.14 o
6 6 6 42177.14 43185.28 1413.42 o
0 1 7 368.80 582.13 61.74 o
-1 2 7 94015.90 94094.57 544.42 o
1 2 7 91295.99 91649.64 737.10 o
-2 3 7 11925.70 11634.26 81.40 o
0 3 7 4872.79 4957.90 66.27 o
2 3 7 11530.01 11303.93 109.09 o
-3 4 7 4717.14 4735.04 52.87 o
-1 4 7 110272.59 111400.48 767.34 o
1 4 7 112699.84 113573.26 903.23 o
3 4 7 4557.40 4593.17 91.42 o
-4 5 7 14103.77 14322.66 91.78 o
-2 5 7 16048.08 15804.23 102.24 o
0 5 7 390.96 331.37 61.86 o
2 5 7 17620.00 17475.14 140.98 o
4 5 7 12588.12 12516.27 154.50 o
-5 6 7 2063.67 2349.07 56.75 o
-3 6 7 561.14 1011.72 50.69 o
-1 6 7 158.08 303.34 65.10 o
1 6 7 161.05 274.19 94.34 o
3 6 7 429.62 831.18 67.46 o
5 6 7 1811.60 2004.32 67.89 o
-6 7 7 13794.71 13504.21 125.49 o
-4 7 7 100790.56 102467.15 942.87 o
-2 7 7 15508.46 16279.72 182.21 o
0 7 7 1373.46 1770.08 78.75 o
2 7 7 14300.16 14669.55 218.55 o
4 7 7 102571.99 104006.95 1122.20 o
6 7 7 13398.36 13021.83 228.88 o
0 0 8 22234.32 22186.08 312.19 o
-1 1 8 2351.89 2378.46 103.81 o
1 1 8 3122.07 3212.19 92.73 o
-2 2 8 15340.80 14410.80 160.02 o
0 2 8 31053.08 30832.64 236.75 o
2 2 8 16920.20 16184.32 186.79 o
-3 3 8 15768.33 15730.10 128.82 o
-1 3 8 4500.35 4582.05 59.50 o
1 3 8 3888.71 3860.45 89.24 o
3 3 8 16492.42 16835.73 187.09 o
-4 4 8 476.20 850.36 75.44 o
-2 4 8 423.56 490.89 58.05 o
0 4 8 1323.37 1612.56 69.23 o
2 4 8 758.69 804.40 62.60 o
4 4 8 206.12 483.40 124.06 o
-5 5 8 6018.73 5864.48 106.03 o
-3 5 8 48836.04 48987.00 277.75 o
-1 5 8 3028.73 3049.86 55.77 o
1 5 8 2587.14 2832.27 67.71 o
3 5 8 49287.71 49703.30 364.70 o
5 5 8 7089.91 6696.76 123.19 o
-6 6 8 544.32 906.76 90.42 o
-4 6 8 1796.77 2088.39 49.98 o
-2 6 8 6728.70 6601.85 75.06 o
0 6 8 9897.42 10106.34 93.60 o
2 6 8 7574.05 7757.95 107.38 o
4 6 8 1586.81 1884.25 69.95 o
6 6 8 605.67 899.25 95.60 o
-7 7 8 4441.24 4333.29 97.78 o
-5 7 8 1078.69 1166.66 51.57 o
-3 7 8 1339.72 1456.50 50.08 o
-1 7 8 5459.70 5345.68 82.43 o
1 7 8 4369.33 4228.74 74.19 o
3 7 8 1499.12 1764.39 77.99 o
5 7 8 1276.16 1412.71 67.04 o
7 7 8 4013.74 4159.11 88.31 o
-8 8 8 3928.26 4764.94 306.07 o
-6 8 8 15257.73 15204.58 135.39 o
-4 8 8 3841.23 3981.80 66.86 o
-2 8 8 497.36 595.76 70.80 o
0 8 8 76896.76 78295.80 842.11 o
2 8 8 823.71 1088.88 111.49 o
4 8 8 3526.05 3718.65 88.81 o
6 8 8 14999.11 15189.68 195.62 o
8 8 8 4364.32 4434.51 353.43 o
0 1 9 4163.66 4322.44 76.42 o
-1 2 9 1661.19 1689.94 55.16 o
1 2 9 1590.00 1728.96 70.87 o
-2 3 9 2628.90 2860.68 66.24 o
0 3 9 32573.75 33044.32 231.04 o
2 3 9 1972.42 2204.57 58.54 o
-3 4 9 1641.00 1679.82 62.22 o
-1 4 9 11636.86 11725.74 101.52 o
1 4 9 10738.55 10815.85 109.01 o
3 4 9 2005.21 2239.94 74.12 o
-4 5 9 4332.11 4453.54 79.23 o
-2 5 9 1310.12 1448.66 70.22 o
0 5 9 3347.23 3490.12 87.69 o
2 5 9 1553.78 1864.04 77.52 o
4 5 9 3772.27 4000.14 72.97 o
-5 6 9 4226.16 4599.09 62.79 o
-3 6 9 33684.34 34074.21 161.45 o
-1 6 9 6939.42 6854.32 93.02 o
1 6 9 7824.98 7877.13 81.83 o
3 6 9 35651.37 36556.15 375.80 o
5 6 9 3355.17 3701.78 92.55 o
-6 7 9 1486.53 1604.30 52.75 o
-4 7 9 7290.03 7181.66 56.70 o
-2 7 9 610.14 997.57 54.82 o
0 7 9 537.39 787.95 62.22 o
2 7 9 649.80 938.83 64.80 o
4 7 9 6847.81 6952.98 115.61 o
6 7 9 1724.47 1878.62 75.20 o
-7 8 9 944.34 1284.37 56.31 o
-5 8 9 308.46 660.62 72.75 o
-3 8 9 1240.47 1638.23 60.56 o
-1 8 9 2342.00 2520.68 71.88 o
1 8 9 1968.61 2249.76 68.47 o
3 8 9 834.32 1303.92 81.81 o
5 8 9 239.57 374.10 92.49 o
7 8 9 737.46 942.39 65.27 o
-6 9 9 9097.65 8358.19 158.72 o
-4 9 9 7028.43 6469.68 95.26 o
-2 9 9 4657.66 4954.69 86.76 o
0 9 9 26409.72 26648.47 211.20 o
2 9 9 3772.28 3713.81 131.95 o
4 9 9 7492.68 7022.51 121.75 o
6 9 9 10782.36 10268.42 169.35 o
0 0 10 20594.15 20599.35 491.91 o
-1 1 10 41381.40 41168.66 501.01 o
1 1 10 43085.49 43710.04 461.69 o
-2 2 10 34083.29 34130.19 391.12 o
0 2 10 4741.96 4682.48 71.01 o
2 2 10 36596.18 36590.17 475.43 o
-3 3 10 2663.18 2875.65 87.90 o
-1 3 10 239.82 293.85 58.45 o
1 3 10 280.30 521.29 68.31 o
3 3 10 2607.51 2887.48 87.09 o
-4 4 10 40927.62 41483.54 347.91 o
-2 4 10 24938.42 25316.25 189.08 o
0 4 10 3071.10 3426.95 82.95 o
2 4 10 23118.07 24060.41 184.69 o
4 4 10 41580.73 42237.14 376.92 o
-5 5 10 2915.04 3072.20 96.54 o
-3 5 10 3798.18 3910.30 69.81 o
-1 5 10 28825.24 28767.58 259.23 o
1 5 10 26229.78 26541.47 223.62 o
3 5 10 3627.72 3738.41 78.07 o
5 5 10 3304.02 3240.99 90.23 o
-6 6 10 41.59 134.48 82.01 o
-4 6 10 1723.72 2021.84 62.90 o
-2 6 10 1300.05 1551.81 69.34 o
0 6 10 387.09 687.56 72.23 o
2 6 10 1129.74 1524.32 76.27 o
4 6 10 1738.63 1758.61 65.39 o
6 6 10 33.67 276.15 96.34 o
-7 7 10 30199.65 27943.62 276.46 o
-5 7 10 4148.60 4400.49 60.98 o
-3 7 10 3582.98 3893.95 66.26 o
-1 7 10 21601.63 22773.54 177.92 o
1 7 10 22411.59 23391.50 162.38 o
3 7 10 3425.61 3554.63 83.35 o
5 7 10 3934.58 4317.18 105.95 o
7 7 10 31716.11 30785.27 537.52 o
-6 8 10 269.38 470.05 59.58 o
-4 8 10 6063.19 6031.78 73.72 o
-2 8 10 2789.57 2911.43 65.46 o
0 8 10 1521.59 1696.11 65.52 o
2 8 10 3534.32 3624.26 71.58 o
4 8 10 5018.64 5032.70 104.98 o
6 8 10 252.68 407.97 67.97 o
-5 9 10 41.59 290.08 68.37 o
-3 9 10 1352.10 1513.97 55.27 o
-1 9 10 1402.37 1574.43 56.71 o
1 9 10 1578.95 1732.71 71.68 o
3 9 10 1432.78 1432.98 78.40 o
5 9 10 96.80 421.89 73.14 o
-2 10 10 5993.25 5758.43 139.93 o
0 10 10 197.11 515.49 123.52 o
2 10 10 6446.88 6006.51 119.32 o
0 1 11 10507.88 10562.56 130.77 o
-1 2 11 6149.90 6005.55 77.53 o
1 2 11 5490.29 5295.30 64.13 o
-2 3 11 17187.78 17230.11 127.20 o
0 3 11 19050.70 19083.88 142.81 o
2 3 11 17738.84 18311.90 146.59 o
-3 4 11 1959.62 2124.78 64.77 o
-1 4 11 1961.29 2107.26 73.35 o
1 4 11 1414.39 1711.44 80.45 o
3 4 11 2137.85 2332.66 82.03 o
-4 5 11 2419.26 2494.31 57.85 o
-2 5 11 4447.46 4595.33 82.64 o
0 5 11 31817.54 32202.21 213.20 o
2 5 11 5014.03 5101.37 81.33 o
4 5 11 1936.95 2126.59 69.63 o
-5 6 11 15488.99 15337.02 165.83 o
-3 6 11 4746.14 5317.53 97.05 o
-1 6 11 1858.01 2080.49 70.52 o
1 6 11 1671.76 1942.85 64.41 o
3 6 11 5613.98 6271.31 105.16 o
5 6 11 15553.36 15693.81 173.26 o
-6 7 11 1497.56 1340.87 59.40 o
-4 7 11 1349.27 1502.36 68.94 o
-2 7 11 727.97 1154.60 73.29 o
0 7 11 11.62 282.48 60.48 o
2 7 11 1039.94 1380.29 74.44 o
4 7 11 927.11 987.53 63.89 o
6 7 11 1628.46 1530.01 78.81 o
-5 8 11 2047.66 1816.38 60.86 o
-3 8 11 31008.46 30081.21 338.37 o
-1 8 11 1115.69 1321.07 56.82 o
1 8 11 788.91 1118.52 78.63 o
3 8 11 30622.96 29793.48 342.27 o
5 8 11 2086.89 2009.76 78.35 o
-2 9 11 2849.33 2376.67 60.95 o
0 9 11 31.22 265.74 65.19 o
2 9 11 2730.83 2302.67 73.13 o
0 0 12 3709.55 3561.52 280.09 o
-1 1 12 2667.77 2874.57 87.54 o
1 1 12 2168.72 2475.42 83.26 o
-2 2 12 2375.92 2627.97 106.93 o
0 2 12 14.19 166.66 66.31 o
2 2 12 2597.60 2672.31 83.14 o
-3 3 12 8784.33 8276.76 121.76 o
-1 3 12 635.03 908.51 89.08 o
1 3 12 563.40 690.73 57.89 o
3 3 12 10376.65 10138.65 187.03 o
-4 4 12 10374.42 10173.83 208.17 o
-2 4 12 2654.87 2889.69 75.65 o
0 4 12 543.54 885.25 90.62 o
2 4 12 2986.79 3282.49 89.45 o
4 4 12 9690.73 9711.32 156.17 o
-5 5 12 151.95 500.19 83.84 o
-3 5 12 273.44 494.08 61.89 o
-1 5 12 321.81 490.31 65.79 o
1 5 12 178.51 281.65 79.31 o
3 5 12 84.96 493.18 78.90 o
5 5 12 92.45 190.60 94.78 o
-4 6 12 2271.73 2116.31 61.70 o
-2 6 12 805.33 1166.19 61.96 o
0 6 12 7189.45 7050.96 80.22 o
2 6 12 716.93 1110.27 78.01 o
4 6 12 2557.53 2417.83 89.11 o
-3 7 12 2110.02 1882.63 69.79 o
-1 7 12 9319.47 8523.73 109.98 o
1 7 12 8880.41 8489.45 82.59 o
3 7 12 2362.96 2106.36 73.63 o
-2 8 12 875.41 774.68 64.36 o
0 8 12 126.79 187.75 68.86 o
2 8 12 645.95 526.13 75.66 o
0 1 13 26.69 62.43 67.31 o
-1 2 13 12191.34 11953.85 116.83 o
1 2 13 10395.35 10297.07 149.30 o
-2 3 13 2403.48 2404.82 72.00 o
0 3 13 4826.99 4838.99 92.10 o
2 3 13 2273.73 2577.50 71.49 o
-3 4 13 217.04 425.44 65.80 o
-1 4 13 8410.88 8426.35 108.23 o
1 4 13 8949.64 8710.15 101.18 o
3 4 13 175.19 354.12 67.28 o
-4 5 13 8214.64 6988.86 164.95 o
-2 5 13 5824.17 5487.63 100.97 o
0 5 13 3801.09 3617.65 74.54 o
2 5 13 6905.94 6693.26 76.81 o
4 5 13 7029.95 5948.26 130.72 o
-3 6 13 468.57 485.04 73.52 o
-1 6 13 903.65 843.86 64.82 o
1 6 13 1072.86 1085.13 71.57 o
3 6 13 443.76 526.24 86.40 o
0 0 14 16336.91 14541.44 597.78 o
-1 1 14 2254.80 2200.17 117.93 o
1 1 14 2084.99 1941.10 111.18 o
-2 2 14 2839.75 2631.19 112.77 o
0 2 14 9960.98 9276.79 167.97 o
2 2 14 3186.71 2830.30 129.36 o
-3 3 14 5790.84 4917.04 163.72 o
-1 3 14 6301.00 5710.53 159.67 o
1 3 14 6503.55 5835.62 139.18 o
3 3 14 6141.72 5270.84 241.64 o
0 4 14 4316.27 3665.69 112.22 o