#------------------------------------------------------------------------------
#$Date: 2016-04-02 21:45:19 +0300 (Sat, 02 Apr 2016) $
#$Revision: 180802 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/33/2013359.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_2013359_Fobs
loop_
_publ_author_name
'Ebbinghaus, Stefan G.'
'Hanss, Jan'
'Weidenkaff, Anke'
'Kalytta, Andreas'
'Cava, R. J.'
_publ_section_title
;
 Two Ti-doped distrontium ruthenium tetraoxides:
 Sr~2~Ru~0.93~Ti~0.07~O~4~ and Sr~2~Ru~0.81~Ti~0.19~O~4~
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i35
_journal_page_last               i37
_journal_volume                  59
_journal_year                    2003
_space_group_IT_number           139
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m m'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   3.8767
_cell_length_b                   3.8767
_cell_length_c                   12.6975
_exptl_crystal_F_000             295.64
_reflns_d_resolution_high        0.5260
_cod_data_source_file            sk1623IIsup3.hkl
_cod_data_source_block           II
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     'X4 in I4/mmm auf P21'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            190.76
_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'
'-y, x, z'
'y, -x, z'
'-x, y, -z'
'x, -y, -z'
'y, x, -z'
'-y, -x, -z'
'x+1/2, y+1/2, z+1/2'
'-x+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'
'-x+1/2, y+1/2, -z+1/2'
'x+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'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'x, -y, z'
'-x, y, z'
'-y, -x, z'
'y, x, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+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'
'x+1/2, -y+1/2, z+1/2'
'-x+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'
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 0 31451.53 30539.44 906.93 o
0 2 0 36390.83 34829.75 962.86 o
2 2 0 22898.48 21531.59 474.96 o
1 3 0 13746.71 13009.59 178.55 o
3 3 0 8459.90 8231.60 177.73 o
0 4 0 12638.63 11748.17 336.20 o
2 4 0 10106.64 9465.46 114.22 o
4 4 0 5771.95 5669.92 122.22 o
1 5 0 5736.75 5494.60 79.32 o
3 5 0 4050.85 3922.70 51.90 o
5 5 0 2155.79 2157.33 43.82 o
0 6 0 4890.71 4726.12 86.07 o
2 6 0 4164.28 4020.67 101.60 o
4 6 0 2647.53 2651.45 40.17 o
1 7 0 2150.51 2053.54 35.91 o
0 1 1 81.19 121.16 20.72 o
1 2 1 43.27 49.02 3.46 o
0 3 1 34.17 65.09 8.52 o
2 3 1 31.62 47.48 5.60 o
1 4 1 32.35 56.01 5.12 o
3 4 1 33.82 40.00 7.30 o
0 5 1 29.77 58.33 9.89 o
2 5 1 32.92 35.82 7.35 o
4 5 1 45.15 69.59 8.55 o
1 6 1 49.53 60.93 11.66 o
3 6 1 54.14 61.32 6.76 o
0 7 1 43.65 73.08 8.28 o
2 7 1 45.68 60.72 6.20 o
0 0 2 2957.76 2738.13 101.05 o
1 1 2 4.16 26.48 4.25 o
0 2 2 1373.70 1376.04 20.98 o
2 2 2 884.34 906.72 17.97 o
1 3 2 46.22 60.56 5.19 o
3 3 2 68.71 84.53 6.16 o
0 4 2 536.43 524.50 9.83 o
2 4 2 461.41 465.60 8.61 o
4 4 2 344.32 350.99 13.15 o
1 5 2 77.68 85.59 6.47 o
3 5 2 81.13 93.31 6.18 o
5 5 2 75.55 112.55 15.19 o
0 6 2 320.20 341.77 11.20 o
2 6 2 296.78 283.40 9.09 o
4 6 2 236.45 262.20 12.11 o
1 7 2 74.55 87.32 6.94 o
0 1 3 21916.36 23415.29 56.53 o
1 2 3 14306.82 13891.30 137.78 o
0 3 3 10471.42 9838.01 144.11 o
2 3 3 8265.57 8092.94 55.19 o
1 4 3 6801.76 6556.65 45.68 o
3 4 3 4674.22 4586.17 32.53 o
0 5 3 4583.47 4410.11 64.30 o
2 5 3 3871.32 3775.27 47.52 o
4 5 3 2410.11 2400.89 19.86 o
1 6 3 2891.51 2792.11 27.28 o
3 6 3 2117.79 2042.71 25.84 o
0 7 3 1744.15 1701.57 17.66 o
2 7 3 1515.08 1469.76 23.43 o
0 0 4 922.66 1028.86 41.30 o
1 1 4 4216.88 4455.67 59.33 o
0 2 4 636.74 640.53 6.35 o
2 2 4 463.90 456.31 7.41 o
1 3 4 1480.82 1440.57 11.97 o
3 3 4 750.06 734.99 9.47 o
0 4 4 260.47 257.15 6.54 o
2 4 4 192.39 206.56 4.73 o
4 4 4 75.39 70.76 7.91 o
1 5 4 411.83 437.94 8.55 o
3 5 4 230.76 256.95 10.07 o
5 5 4 78.31 95.05 14.18 o
0 6 4 56.67 87.63 10.92 o
2 6 4 44.71 78.85 9.79 o
4 6 4 29.71 15.52 10.51 o
1 7 4 79.09 113.12 8.58 o
0 1 5 5639.56 5778.48 51.83 o
1 2 5 3618.34 3636.18 18.58 o
0 3 5 2597.93 2532.40 29.36 o
2 3 5 2056.90 2037.64 20.03 o
1 4 5 1732.61 1695.76 12.24 o
3 4 5 1241.30 1252.72 13.12 o
0 5 5 1196.04 1156.83 13.33 o
2 5 5 1043.18 1036.49 10.96 o
4 5 5 717.52 737.85 8.85 o
1 6 5 853.19 850.10 7.48 o
3 6 5 660.66 663.87 10.15 o
0 7 5 539.56 548.66 12.35 o
0 0 6 29513.48 30053.43 86.81 o
1 1 6 14022.08 14136.56 190.78 o
0 2 6 17807.74 18459.18 230.74 o
2 2 6 12499.77 12302.96 162.26 o
1 3 6 7509.96 7365.35 61.47 o
3 3 6 4911.67 4835.77 54.12 o
0 4 6 7574.00 7422.87 78.65 o
2 4 6 6195.17 6116.01 53.89 o
4 4 6 3687.89 3792.46 30.25 o
1 5 6 3430.97 3325.77 31.26 o
3 5 6 2476.03 2456.10 18.78 o
5 5 6 1365.13 1368.63 18.34 o
0 6 6 3157.79 3137.06 42.74 o
2 6 6 2714.10 2674.76 26.65 o
1 7 6 1361.14 1373.10 16.94 o
0 1 7 1106.39 1151.93 12.04 o
1 2 7 834.31 844.22 7.61 o
0 3 7 667.53 632.63 8.50 o
2 3 7 510.79 501.88 4.95 o
1 4 7 373.21 373.07 5.41 o
3 4 7 214.85 232.37 7.59 o
0 5 7 230.03 254.91 7.32 o
2 5 7 171.21 181.06 5.30 o
4 5 7 75.58 80.02 8.66 o
1 6 7 88.43 121.43 6.14 o
3 6 7 57.16 47.63 6.65 o
0 7 7 52.96 71.18 15.99 o
0 0 8 10838.00 11583.77 98.01 o
1 1 8 4873.74 4863.87 85.49 o
0 2 8 7539.35 7650.42 92.54 o
2 2 8 5735.11 5723.92 37.84 o
1 3 8 3149.06 3167.92 33.88 o
3 3 8 2218.59 2230.05 23.23 o
0 4 8 3773.67 3759.86 32.25 o
2 4 8 3162.02 3150.98 30.68 o
4 4 8 1976.56 2071.47 29.52 o
1 5 8 1615.48 1589.73 17.23 o
3 5 8 1201.59 1202.89 9.74 o
0 6 8 1714.46 1692.65 24.84 o
2 6 8 1490.49 1472.89 15.02 o
0 1 9 4396.11 4541.67 47.97 o
1 2 9 3498.88 3484.66 35.66 o
0 3 9 2834.43 2824.17 41.12 o
2 3 9 2384.80 2388.92 26.47 o
1 4 9 2062.30 2052.62 24.65 o
3 4 9 1507.33 1554.29 13.99 o
0 5 9 1463.28 1472.30 11.26 o
2 5 9 1271.10 1266.63 15.11 o
4 5 9 852.74 866.49 10.74 o
1 6 9 1013.97 1027.41 14.01 o
3 6 9 773.85 809.14 10.93 o
0 0 10 1240.55 1222.71 13.16 o
1 1 10 2647.79 2573.56 29.50 o
0 2 10 915.78 893.57 15.37 o
2 2 10 688.01 671.49 11.17 o
1 3 10 1386.74 1315.08 13.87 o
3 3 10 791.25 791.33 8.41 o
0 4 10 385.59 400.60 9.65 o
2 4 10 287.19 292.33 8.34 o
4 4 10 120.78 137.74 12.11 o
1 5 10 465.35 474.97 8.48 o
3 5 10 279.19 279.76 5.71 o
0 6 10 92.07 91.06 7.25 o
2 6 10 72.00 86.08 6.47 o
0 1 11 9254.58 9791.49 84.99 o
1 2 11 7331.85 7340.80 66.81 o
0 3 11 5921.72 6032.30 90.83 o
2 3 11 4919.22 5046.39 45.70 o
1 4 11 4173.95 4213.87 39.79 o
3 4 11 2986.87 3117.92 31.48 o
0 5 11 2929.42 3003.36 31.36 o
2 5 11 2511.63 2550.86 20.58 o
4 5 11 1625.77 1707.46 22.26 o
1 6 11 1927.82 1996.99 19.16 o
0 0 12 3294.45 3253.65 18.42 o
1 1 12 1445.50 1453.70 16.63 o
0 2 12 2565.37 2514.41 53.23 o
2 2 12 2093.89 2066.83 28.69 o
1 3 12 1020.30 1024.00 11.90 o
3 3 12 770.24 790.81 11.53 o
0 4 12 1509.32 1498.13 17.31 o
2 4 12 1309.37 1302.33 10.12 o
4 4 12 891.45 888.06 20.27 o
1 5 12 597.33 592.29 5.76 o
3 5 12 470.92 502.09 10.36 o
0 6 12 792.48 825.82 14.75 o
2 6 12 704.32 698.04 7.71 o
0 1 13 198.65 208.02 5.33 o
1 2 13 150.83 155.93 4.66 o
0 3 13 117.67 131.03 9.29 o
2 3 13 87.27 117.06 7.49 o
1 4 13 63.45 79.47 6.08 o
3 4 13 42.35 44.85 5.17 o
0 5 13 44.10 60.47 11.09 o
2 5 13 37.52 39.54 4.58 o
1 6 13 32.92 59.48 9.87 o
0 0 14 9988.10 10258.33 34.45 o
1 1 14 6724.83 6917.01 49.21 o
0 2 14 8151.39 8226.18 133.95 o
2 2 14 6757.73 6884.50 103.17 o
1 3 14 4668.27 4661.35 54.95 o
3 3 14 3330.48 3442.58 36.33 o
0 4 14 4784.41 4761.91 88.56 o
2 4 14 4066.66 4159.42 32.83 o
4 4 14 2573.68 2629.16 34.85 o
1 5 14 2421.20 2467.51 25.04 o
3 5 14 1792.20 1829.17 16.30 o
0 6 14 2231.30 2265.54 27.20 o
0 1 15 43.63 49.00 5.39 o
1 2 15 50.67 50.96 3.64 o
0 3 15 52.54 68.90 8.09 o
2 3 15 57.70 64.67 5.64 o
1 4 15 65.66 68.15 6.29 o
3 4 15 66.26 86.22 7.41 o
0 5 15 59.33 47.78 6.47 o
2 5 15 60.48 60.52 5.02 o
0 0 16 23.31 24.33 7.77 o
1 1 16 131.20 132.00 5.36 o
0 2 16 22.55 21.37 4.74 o
2 2 16 23.92 42.59 7.19 o
1 3 16 62.79 57.92 5.02 o
3 3 16 31.22 50.10 5.48 o
0 4 16 29.77 45.37 9.21 o
2 4 16 32.94 53.64 4.94 o
1 5 16 17.19 41.05 4.67 o
0 1 17 5973.07 6088.62 32.50 o
1 2 17 5029.99 4955.65 51.46 o
0 3 17 4228.33 4149.11 94.47 o
2 3 17 3602.40 3528.52 47.88 o
1 4 17 3109.26 3040.99 42.89 o
3 4 17 2290.23 2264.87 26.87 o
0 5 17 2252.28 2238.46 49.30 o
0 0 18 60.78 58.61 8.03 o
1 1 18 49.42 53.15 4.26 o
0 2 18 64.51 76.67 7.90 o
2 2 18 68.34 100.42 6.96 o
1 3 18 30.44 39.96 5.78 o
3 3 18 23.31 24.96 8.42 o
0 4 18 74.50 88.80 9.60 o
2 4 18 76.17 106.01 7.22 o
0 1 19 471.15 500.89 9.22 o
1 2 19 428.86 422.51 6.37 o
0 3 19 382.34 377.48 14.93 o
2 3 19 349.86 347.47 4.89 o
1 4 19 327.78 329.16 7.41 o
0 0 20 4446.53 4394.18 18.21 o
1 1 20 3130.43 3134.64 22.98 o
0 2 20 3793.05 3639.26 43.25 o
2 2 20 3251.52 3063.89 69.37 o
1 3 20 2289.35 2199.89 40.07 o
0 4 20 2421.16 2275.74 72.71 o
0 1 21 250.36 253.06 4.48 o
1 2 21 192.53 187.62 4.81 o
0 3 21 153.32 163.02 11.83 o
2 3 21 119.89 112.79 4.95 o
0 0 22 739.03 718.87 10.03 o
1 1 22 370.69 378.07 4.72 o
0 2 22 654.96 637.61 8.92 o
2 2 22 582.00 538.66 15.85 o
0 1 23 1619.61 1580.85 15.42 o
1 2 23 1409.98 1345.22 15.95 o
0 0 24 86.92 107.30 8.66 o