#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/03/2200379.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_2200379_Fobs
loop_
_publ_author_name
'M\%artensson, Malin'
'Wikstad, Emma'
'Blomqvist, Helen'
'Kritikos, Mikael'
'Eriksson, Lars'
_publ_section_title
;
 Ba~68~Pd~32~O~<i>x~</i>, with <i>x</i> \\simeq 13.5
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i64
_journal_page_last               i66
_journal_volume                  57
_journal_year                    2001
_space_group_IT_number           216
_symmetry_space_group_name_Hall  'F -4 2 3'
_symmetry_space_group_name_H-M   'F -4 3 m'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   15.8780
_cell_length_b                   15.8780
_cell_length_c                   15.8780
_exptl_crystal_F_000             5344.00
_reflns_d_resolution_high        0.7604
_[local]_cod_data_source_file    br6026Isup2.hkl
_[local]_cod_data_source_block   I
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' BAPDpsi in F-43m'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            2719.10
_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, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z+1/2'
'z, x+1/2, y+1/2'
'z, -x+1/2, -y+1/2'
'-z, -x+1/2, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z+1/2, x+1/2'
'-y, z+1/2, -x+1/2'
'y, -z+1/2, -x+1/2'
'-y, -z+1/2, x+1/2'
'y, x+1/2, z+1/2'
'-y, -x+1/2, z+1/2'
'y, -x+1/2, -z+1/2'
'-y, x+1/2, -z+1/2'
'x, z+1/2, y+1/2'
'-x, z+1/2, -y+1/2'
'-x, -z+1/2, y+1/2'
'x, -z+1/2, -y+1/2'
'z, y+1/2, x+1/2'
'z, -y+1/2, -x+1/2'
'-z, y+1/2, -x+1/2'
'-z, -y+1/2, x+1/2'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+1/2, y, -z+1/2'
'x+1/2, -y, -z+1/2'
'z+1/2, x, y+1/2'
'z+1/2, -x, -y+1/2'
'-z+1/2, -x, y+1/2'
'-z+1/2, x, -y+1/2'
'y+1/2, z, x+1/2'
'-y+1/2, z, -x+1/2'
'y+1/2, -z, -x+1/2'
'-y+1/2, -z, x+1/2'
'y+1/2, x, z+1/2'
'-y+1/2, -x, z+1/2'
'y+1/2, -x, -z+1/2'
'-y+1/2, x, -z+1/2'
'x+1/2, z, y+1/2'
'-x+1/2, z, -y+1/2'
'-x+1/2, -z, y+1/2'
'x+1/2, -z, -y+1/2'
'z+1/2, y, x+1/2'
'z+1/2, -y, -x+1/2'
'-z+1/2, y, -x+1/2'
'-z+1/2, -y, x+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'z+1/2, x+1/2, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x+1/2, y'
'-z+1/2, x+1/2, -y'
'y+1/2, z+1/2, x'
'-y+1/2, z+1/2, -x'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z+1/2, x'
'y+1/2, x+1/2, z'
'-y+1/2, -x+1/2, z'
'y+1/2, -x+1/2, -z'
'-y+1/2, x+1/2, -z'
'x+1/2, z+1/2, y'
'-x+1/2, z+1/2, -y'
'-x+1/2, -z+1/2, y'
'x+1/2, -z+1/2, -y'
'z+1/2, y+1/2, x'
'z+1/2, -y+1/2, -x'
'-z+1/2, y+1/2, -x'
'-z+1/2, -y+1/2, 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 4295.19 5318.63 2263.44 o
1 1 1 4188.29 3798.58 2237.93 o
0 0 2 4560.78 5535.66 3290.43 o
0 2 2 92185.59 89187.77 2621.98 o
2 2 2 241411.11 286164.53 9632.66 o
-1 1 3 10804.95 13809.59 3707.99 o
1 1 3 10442.51 11236.96 4142.15 o
-1 3 3 921741.94 934275.81 31971.10 o
1 3 3 907673.81 892085.81 23364.39 o
3 3 3 3158828.75 3124771.00 43866.57 o
0 0 4 81119.25 86654.23 5883.01 o
0 2 4 161894.69 160847.55 3570.10 o
2 2 4 1129689.63 1127822.88 40299.40 o
0 4 4 3374326.25 3342171.75 101003.95 o
2 4 4 12400.21 2792.73 10664.84 o
4 4 4 2561394.50 2591466.50 44198.23 o
-1 1 5 2463107.75 2380453.25 20985.03 o
1 1 5 2442389.00 2309885.00 25261.73 o
-1 3 5 94080.85 106638.80 2717.56 o
1 3 5 93915.75 103633.52 5805.89 o
3 3 5 485710.19 537997.31 17467.42 o
-1 5 5 131259.66 135031.22 9388.19 o
1 5 5 117364.96 125776.05 10956.45 o
3 5 5 266315.19 264499.47 14461.00 o
5 5 5 3259377.50 3275680.50 55688.14 o
0 0 6 488373.19 527984.25 7028.52 o
0 2 6 663941.38 685246.25 10919.70 o
2 2 6 201563.34 179831.20 7028.90 o
0 4 6 49979.30 49954.11 3049.92 o
2 4 6 305120.69 317340.38 6986.47 o
4 4 6 290874.31 312916.09 16313.88 o
0 6 6 7393485.00 6956378.00 139390.47 o
2 6 6 85752.92 90282.87 5591.90 o
4 6 6 176326.09 192151.25 8016.06 o
6 6 6 195107.98 188444.97 17245.93 o
-1 1 7 650343.69 646389.69 6457.39 o
1 1 7 668165.25 656662.75 6539.51 o
-1 3 7 198313.66 205497.38 3599.49 o
1 3 7 194704.42 196730.66 3344.19 o
3 3 7 640832.00 671070.63 14137.43 o
-1 5 7 60499.10 57868.18 3281.67 o
1 5 7 59182.13 53770.74 4830.64 o
3 5 7 18658.17 24585.94 6607.28 o
5 5 7 523166.47 530234.94 41131.09 o
-1 7 7 340979.50 345557.31 6007.26 o
1 7 7 322180.75 312336.13 8175.09 o
3 7 7 260892.80 272159.13 8213.73 o
5 7 7 119541.91 124501.52 9647.76 o
7 7 7 365154.41 389433.78 20496.13 o
0 0 8 2879860.00 2734085.00 22100.49 o
0 2 8 421.96 15496.94 8315.23 o
2 2 8 1073544.88 1057586.00 11331.91 o
0 4 8 275110.78 286954.97 3744.42 o
2 4 8 27617.26 21336.07 5747.06 o
4 4 8 38638.15 39815.21 12112.44 o
0 6 8 42028.02 50988.26 6532.98 o
2 6 8 85658.02 89230.82 8908.19 o
4 6 8 5499.60 17486.91 11194.88 o
6 6 8 990722.88 1034852.94 37909.88 o
0 8 8 41223.02 32902.10 12211.58 o
2 8 8 1733.56 25772.96 13029.77 o
4 8 8 1033572.19 1070710.50 24732.47 o
6 8 8 27263.46 5800.39 22120.51 o
8 8 8 604670.19 602030.38 23945.31 o
-1 1 9 493655.69 485269.94 10238.98 o
1 1 9 485545.38 490888.44 5585.05 o
-1 3 9 270714.88 262800.75 4250.19 o
1 3 9 282485.28 285732.78 6222.74 o
3 3 9 1528689.50 1515020.13 20293.69 o
-1 5 9 581677.38 582661.25 6486.40 o
1 5 9 565789.56 578100.88 5396.88 o
3 5 9 741546.44 735393.31 6943.33 o
5 5 9 630893.56 615643.19 11793.50 o
-1 7 9 3452.81 10124.77 8125.15 o
1 7 9 3204.11 11271.12 8584.05 o
3 7 9 613828.56 627610.00 13019.97 o
5 7 9 25275.34 30661.62 9339.77 o
7 7 9 31791.65 20013.84 22794.78 o
-1 9 9 1129419.50 1178453.38 45510.37 o
1 9 9 1128196.88 1165583.13 44959.22 o
3 9 9 340985.84 354397.78 25543.18 o
5 9 9 58825.13 78346.19 23716.01 o
7 9 9 297543.81 301608.06 11999.63 o
9 9 9 1490029.00 1519749.88 31536.47 o
0 0 10 85826.73 75424.05 6258.98 o
0 2 10 459719.34 465000.44 13074.09 o
2 2 10 96503.63 89520.19 6885.11 o
0 4 10 471389.59 473346.13 5077.59 o
2 4 10 402989.56 410515.09 6932.12 o
4 4 10 14584.68 28671.51 8933.56 o
0 6 10 21471.89 28809.02 6229.57 o
2 6 10 132345.02 135981.14 4782.85 o
4 6 10 1142591.88 1135215.50 12527.74 o
6 6 10 24867.41 29598.93 12215.08 o
0 8 10 42.03 1586.46 8982.63 o
2 8 10 121524.62 132164.66 9605.78 o
4 8 10 104591.63 112763.76 11437.37 o
6 8 10 29017.28 35562.25 8901.92 o
8 8 10 28038.25 45131.41 22783.05 o
0 10 10 1911095.75 1959380.38 74905.25 o
2 10 10 16062.74 11525.20 14426.64 o
4 10 10 783039.56 765949.13 36655.68 o
6 10 10 273692.28 265765.13 10949.77 o
8 10 10 30028.21 36740.98 23477.97 o
10 10 10 9060.94 4503.10 42768.43 o
-1 1 11 29096.76 33775.26 6716.77 o
1 1 11 35442.51 26448.22 9283.00 o
-1 3 11 194703.53 195391.64 6557.43 o
1 3 11 183436.11 180168.78 5177.62 o
3 3 11 536719.69 543982.50 14103.51 o
-1 5 11 1112857.75 1124189.38 9773.38 o
1 5 11 1124642.13 1119264.13 12439.61 o
3 5 11 30765.89 35261.76 5856.42 o
5 5 11 54467.27 45339.54 17990.50 o
-1 7 11 112303.49 116207.51 5994.88 o
1 7 11 115792.69 121651.01 7772.62 o
3 7 11 69377.71 67610.80 5710.61 o
5 7 11 172161.70 168694.52 10137.91 o
7 7 11 5779.05 20193.27 19872.34 o
-1 9 11 87838.77 93911.91 4735.01 o
1 9 11 89408.98 97792.34 8681.64 o
3 9 11 49120.02 62575.31 6966.62 o
5 9 11 262545.56 257298.05 10938.04 o
7 9 11 45454.73 42740.46 9972.41 o
9 9 11 309109.16 306512.47 18292.26 o
-1 11 11 173276.36 187451.72 7487.51 o
1 11 11 173915.95 171525.70 8010.37 o
3 11 11 1066.64 2337.15 16491.02 o
5 11 11 486173.84 484801.88 11585.07 o
7 11 11 394186.09 412645.47 12593.47 o
9 11 11 55463.50 62796.36 26141.29 o
11 11 11 33988.90 7.37 51207.15 o
0 0 12 2283170.75 2187858.25 47030.02 o
0 2 12 10.70 10961.98 10203.88 o
2 2 12 148502.95 144817.31 8194.41 o
0 4 12 621959.69 618208.94 6422.23 o
2 4 12 12979.07 9129.51 9628.61 o
4 4 12 93098.09 119074.49 19137.23 o
0 6 12 21344.62 23213.35 9153.85 o
2 6 12 469477.31 453799.47 7742.62 o
4 6 12 6022.10 12530.24 10864.11 o
6 6 12 1522091.38 1490845.38 23855.89 o
0 8 12 293988.56 305005.72 6365.65 o
2 8 12 28785.63 29797.69 6998.46 o
4 8 12 47948.90 55989.05 6809.20 o
6 8 12 15939.74 19408.93 13309.64 o
8 8 12 90782.10 80254.50 29457.13 o
0 10 12 1152.15 8673.91 9751.97 o
2 10 12 49714.29 61361.73 8943.47 o
4 10 12 58342.66 56080.91 9836.88 o
6 10 12 383942.16 377603.06 8056.02 o
8 10 12 35408.18 48575.32 16360.37 o
10 10 12 100488.23 100597.33 13014.72 o
0 12 12 1039192.44 1077119.50 19198.97 o
2 12 12 29877.24 17696.36 16262.46 o
4 12 12 295662.22 287893.19 10102.40 o
6 12 12 58028.54 43150.15 12375.32 o
8 12 12 238464.72 251788.16 9225.11 o
10 12 12 24282.13 867.17 29755.96 o
12 12 12 518171.72 568688.25 31123.75 o
-1 1 13 383375.03 390864.16 9766.02 o
1 1 13 369069.22 362086.09 6413.80 o
-1 3 13 142767.91 142173.11 6428.28 o
1 3 13 143590.69 144905.14 10516.95 o
3 3 13 523678.25 523976.53 22817.88 o
-1 5 13 13897.92 21436.13 8484.43 o
1 5 13 16198.42 17886.30 9345.26 o
3 5 13 34413.40 43524.33 6044.43 o
5 5 13 451840.19 465997.50 10560.25 o
-1 7 13 103227.90 109875.98 5038.12 o
1 7 13 110122.80 111214.80 10722.40 o
3 7 13 65663.55 68918.97 7487.07 o
5 7 13 41056.60 48771.75 10356.26 o
7 7 13 229522.19 236660.20 10725.72 o
-1 9 13 35250.10 47324.86 7608.24 o
1 9 13 32842.83 30609.89 7986.73 o
3 9 13 570522.63 566389.06 7227.01 o
5 9 13 173539.75 167751.28 6936.41 o
7 9 13 41192.79 52792.45 11041.78 o
9 9 13 116080.45 106600.50 12443.14 o
-1 11 13 89253.61 92782.93 7890.60 o
1 11 13 89557.27 98342.91 5566.43 o
3 11 13 45744.83 44470.68 8870.96 o
5 11 13 17792.71 13236.43 13122.82 o
7 11 13 7344.16 21389.37 15570.42 o
9 11 13 42324.50 14470.09 20226.86 o
11 11 13 190959.44 182922.00 43603.27 o
-1 13 13 85876.79 82808.65 9057.67 o
1 13 13 86273.70 93936.15 14784.18 o
3 13 13 15718.07 53019.23 11341.52 o
5 13 13 80429.75 73203.92 13430.96 o
7 13 13 101793.63 89972.73 15097.26 o
9 13 13 59743.71 85535.66 14503.83 o
0 0 14 171908.89 158843.78 8282.59 o
0 2 14 113685.12 110797.53 6521.60 o
2 2 14 33238.61 32293.01 16500.48 o
0 4 14 38220.15 37908.30 10007.79 o
2 4 14 161626.48 166342.75 8825.01 o
4 4 14 118569.48 124173.96 11040.29 o
0 6 14 1203806.63 1212351.88 9863.84 o
2 6 14 2648.04 4945.69 9519.45 o
4 6 14 285288.88 278454.63 6025.08 o
6 6 14 44292.92 62967.91 11990.17 o
0 8 14 22865.04 24575.22 8567.85 o
2 8 14 622738.00 617461.25 7698.58 o
4 8 14 23537.11 7706.81 11897.42 o
6 8 14 32501.34 34277.27 11032.77 o
8 8 14 42620.57 50014.41 14334.63 o
0 10 14 438823.94 440388.84 6603.58 o
2 10 14 31342.12 25910.42 6879.32 o
4 10 14 93046.19 88083.05 7781.28 o
6 10 14 9471.52 34865.37 13655.34 o
8 10 14 492993.06 489651.44 10118.21 o
10 10 14 126687.27 130150.23 14279.17 o
0 12 14 2686.05 12571.73 11250.29 o
2 12 14 34778.94 34832.92 7679.60 o
4 12 14 4602.60 18708.54 13948.42 o
6 12 14 132860.78 130703.89 9305.36 o
8 12 14 8912.05 26521.37 17716.64 o
0 14 14 213054.19 207447.41 10480.73 o
2 14 14 30462.94 56058.45 9481.56 o
4 14 14 897125.13 867395.81 29025.63 o
6 14 14 24600.57 71083.01 13201.09 o
-1 1 15 211917.77 213432.42 6055.92 o
1 1 15 220849.50 211812.94 15225.82 o
-1 3 15 521290.69 519601.34 11821.62 o
1 3 15 518549.06 505671.72 18605.31 o
3 3 15 210481.70 193604.80 9590.88 o
-1 5 15 287756.47 276186.09 8752.50 o
1 5 15 296132.47 303474.97 6053.93 o
3 5 15 13388.36 8742.85 10795.41 o
5 5 15 456791.16 453964.47 9691.52 o
-1 7 15 638.36 9816.61 9933.18 o
1 7 15 1101.81 10524.94 7607.56 o
3 7 15 350202.44 342855.75 6315.77 o
5 7 15 10827.58 14706.98 12358.48 o
7 7 15 4088.95 30263.53 20114.82 o
-1 9 15 16506.96 18772.66 7787.22 o
1 9 15 20422.46 23248.27 10598.89 o
3 9 15 553390.69 542695.44 10685.39 o
5 9 15 499147.34 511181.53 7937.83 o
7 9 15 219759.56 220905.48 5928.22 o
9 9 15 35571.70 34473.01 24971.30 o
-1 11 15 73716.51 77651.09 6463.33 o
1 11 15 73596.50 71981.24 4469.98 o
3 11 15 42610.78 39680.48 6807.64 o
5 11 15 96710.76 100608.09 10137.83 o
7 11 15 41453.92 33766.39 16586.97 o
9 11 15 6337.97 3734.71 19094.20 o
-1 13 15 64436.83 48381.20 13165.35 o
1 13 15 64258.36 62605.57 11615.20 o
3 13 15 156940.78 162886.92 11123.41 o
5 13 15 39116.79 42981.05 11339.04 o
0 0 16 108026.70 97463.95 31583.47 o
0 2 16 79604.37 67478.55 7165.14 o
2 2 16 88627.22 71470.80 10556.62 o
0 4 16 555238.00 553440.31 13970.60 o
2 4 16 38887.43 51054.16 9805.57 o
4 4 16 147645.64 145605.48 11612.15 o
0 6 16 393.88 9446.68 10672.56 o
2 6 16 133280.58 134270.11 5851.22 o
4 6 16 134699.67 132111.22 7205.03 o
6 6 16 192527.58 198013.67 10963.64 o
0 8 16 858.78 17075.91 10526.42 o
2 8 16 53729.57 51927.18 6488.34 o
4 8 16 17287.86 8773.36 11708.64 o
6 8 16 45184.55 59393.56 13489.68 o
8 8 16 132307.06 125805.08 40040.63 o
0 10 16 188594.02 183107.20 4907.03 o
2 10 16 24773.53 39473.64 11411.21 o
4 10 16 5149.29 22422.79 9646.94 o
6 10 16 348285.47 352159.19 8703.70 o
8 10 16 56965.54 52580.61 17330.25 o
0 12 16 266444.22 269451.81 12074.69 o
2 12 16 96615.81 104816.37 8358.08 o
4 12 16 78372.55 68984.62 11877.65 o
6 12 16 33914.29 29242.39 16944.01 o
-1 1 17 96189.70 98653.98 10274.46 o
1 1 17 95828.60 94664.88 8567.92 o
-1 3 17 39644.36 38238.32 8381.96 o
1 3 17 44424.86 14345.26 12863.78 o
3 3 17 130320.86 124213.43 9884.37 o
-1 5 17 211204.69 198898.25 6274.24 o
1 5 17 212403.88 213876.88 8042.76 o
3 5 17 2957.64 8634.54 10844.01 o
5 5 17 130829.38 126170.59 23641.34 o
-1 7 17 39926.16 14720.73 12254.85 o
1 7 17 42113.63 32368.35 11612.77 o
3 7 17 75183.42 76301.38 4960.02 o
5 7 17 147994.33 157878.31 6874.17 o
7 7 17 21550.31 35470.23 21090.80 o
-1 9 17 20022.37 28309.03 10636.71 o
1 9 17 19892.88 36739.00 8771.29 o
3 9 17 26240.81 15134.96 13153.78 o
5 9 17 7532.19 6386.42 14217.51 o
7 9 17 16145.87 31433.82 13296.65 o
-1 11 17 174396.75 169148.38 7050.91 o
1 11 17 176760.75 190120.89 10431.81 o
3 11 17 7052.35 14550.10 13491.57 o
5 11 17 114275.38 127787.82 7814.46 o
0 0 18 16855.34 16985.94 17799.95 o
0 2 18 320563.81 319716.81 12642.32 o
2 2 18 410.27 6140.89 17880.63 o
0 4 18 16758.85 16501.67 8529.59 o
2 4 18 38687.97 38212.50 7603.15 o
4 4 18 11552.47 8105.27 16397.12 o
0 6 18 244653.77 252848.20 12580.24 o
2 6 18 446.59 6030.91 12833.00 o
4 6 18 525250.69 522243.09 8552.68 o
6 6 18 8862.73 17318.28 18752.48 o
0 8 18 9408.97 20784.61 9355.93 o
2 8 18 60846.21 77867.59 11696.26 o
4 8 18 7222.88 15081.76 12856.04 o
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1 1 19 93441.02 91834.22 7211.88 o
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4 4 20 5186.51 3520.81 23518.92 o
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