#------------------------------------------------------------------------------
#$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $
#$Revision: 26025 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/2013358.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_2013358_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                   3.8736
_cell_length_b                   3.8736
_cell_length_c                   12.7205
_exptl_crystal_F_000             299.60
_reflns_d_resolution_high        0.5263
_[local]_cod_data_source_file    sk1623Isup2.hkl
_[local]_cod_data_source_block   I
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' x3 (P21) in I4/mmm'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            194.34
_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 32948.68 33705.61 536.18 o
0 2 0 37767.28 33860.20 3169.88 o
2 2 0 23801.16 24843.33 44.10 o
1 3 0 14426.75 15021.26 26.15 o
3 3 0 8892.50 8979.13 70.45 o
0 4 0 13165.65 12572.77 281.22 o
2 4 0 10531.25 10355.54 49.76 o
4 4 0 6011.23 5904.64 30.34 o
1 5 0 6032.16 5881.94 53.14 o
3 5 0 4260.85 4211.92 32.65 o
5 5 0 2266.01 2264.35 24.85 o
0 6 0 5094.23 5000.55 34.89 o
2 6 0 4334.30 4270.45 24.62 o
4 6 0 2748.11 2745.78 25.86 o
1 7 0 2257.49 2206.65 23.76 o
0 1 1 160.84 171.40 4.84 o
1 2 1 75.68 83.37 1.66 o
0 3 1 49.30 51.23 3.10 o
2 3 1 45.36 53.19 1.94 o
1 4 1 50.65 50.49 2.11 o
3 4 1 52.92 57.86 2.39 o
0 5 1 44.07 45.14 4.40 o
2 5 1 49.41 51.27 3.39 o
4 5 1 64.40 66.67 4.02 o
1 6 1 74.13 78.05 2.84 o
3 6 1 76.44 90.99 3.00 o
0 7 1 58.35 62.86 10.84 o
2 7 1 60.04 62.75 5.24 o
0 0 2 3419.79 3485.85 44.94 o
1 1 2 11.63 6.92 2.10 o
0 2 2 1614.99 1677.33 19.93 o
2 2 2 1049.39 1083.36 6.94 o
1 3 2 87.61 93.17 2.07 o
3 3 2 109.43 107.14 3.14 o
0 4 2 641.49 641.05 7.87 o
2 4 2 550.48 557.58 4.78 o
4 4 2 403.75 406.23 4.25 o
1 5 2 113.91 111.59 4.67 o
3 5 2 112.82 118.84 3.50 o
5 5 2 98.05 103.10 5.28 o
0 6 2 373.71 369.03 11.86 o
2 6 2 343.85 346.69 3.54 o
4 6 2 268.43 279.78 5.88 o
1 7 2 96.27 107.07 3.76 o
0 1 3 23244.24 22896.26 384.61 o
1 2 3 15154.57 15053.99 143.20 o
0 3 3 11060.67 11184.64 173.10 o
2 3 3 8735.68 8791.27 23.71 o
1 4 3 7207.77 7087.91 43.28 o
3 4 3 4942.38 4928.06 16.65 o
0 5 3 4825.55 4819.52 76.79 o
2 5 3 4075.59 4006.26 28.50 o
4 5 3 2534.74 2518.74 12.48 o
1 6 3 3061.31 3035.84 11.19 o
3 6 3 2235.23 2211.24 13.79 o
0 7 3 1820.42 1816.28 31.57 o
2 7 3 1580.29 1562.57 12.13 o
0 0 4 653.67 740.68 26.93 o
1 1 4 3659.11 3906.22 52.26 o
0 2 4 464.30 488.93 4.56 o
2 2 4 339.83 343.77 3.52 o
1 3 4 1240.71 1211.41 5.86 o
3 3 4 610.33 609.26 4.55 o
0 4 4 188.76 196.51 6.80 o
2 4 4 138.50 137.20 3.19 o
4 4 4 56.05 76.46 5.60 o
1 5 4 326.04 339.20 3.75 o
3 5 4 177.45 175.27 3.24 o
5 5 4 58.24 70.71 5.09 o
0 6 4 44.23 59.96 8.35 o
2 6 4 37.45 43.11 3.37 o
4 6 4 31.02 34.17 3.89 o
1 7 4 59.20 76.01 4.29 o
0 1 5 6116.27 6094.49 83.14 o
1 2 5 3936.40 3935.50 33.48 o
0 3 5 2821.84 2848.49 16.99 o
2 3 5 2240.80 2239.06 8.32 o
1 4 5 1898.72 1875.25 11.81 o
3 4 5 1357.44 1336.56 5.57 o
0 5 5 1298.33 1268.70 34.32 o
2 5 5 1132.95 1124.66 5.26 o
4 5 5 778.87 777.24 7.69 o
1 6 5 935.94 914.82 8.75 o
3 6 5 721.44 727.65 6.35 o
0 7 5 578.91 592.82 14.72 o
0 0 6 31162.63 34054.35 475.72 o
1 1 6 15057.53 13524.09 81.96 o
0 2 6 18834.36 18734.70 274.46 o
2 2 6 13241.23 12905.43 160.52 o
1 3 6 8077.68 7854.58 64.58 o
3 3 6 5288.36 5168.43 23.35 o
0 4 6 8036.75 8033.07 148.50 o
2 4 6 6573.57 6481.44 23.00 o
4 4 6 3906.92 3877.85 21.65 o
1 5 6 3693.16 3598.00 24.75 o
3 5 6 2664.61 2609.78 11.35 o
5 5 6 1466.34 1459.57 17.21 o
0 6 6 3344.89 3303.41 40.08 o
2 6 6 2871.64 2796.62 14.50 o
1 7 6 1459.86 1489.11 17.20 o
0 1 7 900.49 927.47 10.42 o
1 2 7 675.18 666.17 5.04 o
0 3 7 543.14 538.89 5.08 o
2 3 7 410.76 398.13 3.69 o
1 4 7 292.63 292.04 3.34 o
3 4 7 166.64 171.80 3.17 o
0 5 7 182.46 189.64 8.13 o
2 5 7 134.70 136.63 3.97 o
4 5 7 60.85 67.48 3.29 o
1 6 7 68.97 80.61 5.18 o
3 6 7 47.72 52.02 4.67 o
0 7 7 45.05 46.01 5.70 o
0 0 8 11188.55 11568.58 207.11 o
1 1 8 5113.74 5128.09 111.14 o
0 2 8 7796.23 7704.71 96.44 o
2 2 8 5938.50 5801.78 64.85 o
1 3 8 3312.08 3323.12 23.53 o
3 3 8 2337.03 2283.50 10.58 o
0 4 8 3913.23 3891.48 48.47 o
2 4 8 3278.82 3233.97 19.07 o
4 4 8 2046.50 2096.05 11.03 o
1 5 8 1701.88 1668.10 12.05 o
3 5 8 1266.14 1254.46 7.14 o
0 6 8 1775.34 1798.13 19.65 o
2 6 8 1541.57 1538.47 7.89 o
0 1 9 4968.43 4989.15 85.49 o
1 2 9 3950.05 3906.31 46.05 o
0 3 9 3187.42 3195.48 36.03 o
2 3 9 2679.74 2642.82 16.89 o
1 4 9 2321.24 2305.09 27.67 o
3 4 9 1687.39 1665.62 7.92 o
0 5 9 1629.47 1616.50 17.02 o
2 5 9 1413.35 1392.23 10.76 o
4 5 9 943.28 936.01 8.36 o
1 6 9 1132.23 1134.14 15.63 o
3 6 9 858.71 835.34 5.87 o
0 0 10 1056.81 1048.01 15.59 o
1 1 10 2366.31 2448.02 26.74 o
0 2 10 776.00 750.24 8.05 o
2 2 10 579.16 564.23 6.49 o
1 3 10 1217.60 1185.34 15.79 o
3 3 10 682.74 640.94 9.81 o
0 4 10 319.19 315.49 6.39 o
2 4 10 235.96 237.66 5.66 o
4 4 10 98.65 110.21 9.04 o
1 5 10 395.11 411.27 4.87 o
3 5 10 233.21 237.10 5.93 o
0 6 10 75.66 87.18 5.42 o
2 6 10 60.17 78.94 5.64 o
0 1 11 9629.79 9731.30 92.11 o
1 2 11 7630.58 7558.04 98.11 o
0 3 11 6150.91 6179.78 72.31 o
2 3 11 5111.76 5100.17 42.44 o
1 4 11 4348.12 4313.32 50.29 o
3 4 11 3106.20 3121.82 21.23 o
0 5 11 3033.62 3060.92 31.73 o
2 5 11 2601.26 2607.05 18.47 o
4 5 11 1683.25 1720.74 12.80 o
1 6 11 2008.83 2040.16 21.57 o
0 0 12 3801.93 3878.22 21.86 o
1 1 12 1785.85 1772.07 18.58 o
0 2 12 2965.33 2937.93 40.01 o
2 2 12 2419.90 2404.65 39.63 o
1 3 12 1255.37 1269.83 13.15 o
3 3 12 941.48 945.15 12.89 o
0 4 12 1738.17 1701.87 28.96 o
2 4 12 1503.46 1483.91 14.97 o
4 4 12 1013.28 985.65 14.16 o
1 5 12 724.22 722.97 7.74 o
3 5 12 566.86 580.69 7.29 o
0 6 12 898.64 880.87 12.79 o
2 6 12 795.75 821.19 10.32 o
0 1 13 168.88 174.44 4.91 o
1 2 13 127.31 132.12 4.20 o
0 3 13 100.21 104.54 6.51 o
2 3 13 74.80 79.70 4.63 o
1 4 13 55.54 68.51 5.01 o
3 4 13 40.51 63.31 8.92 o
0 5 13 41.43 50.42 5.63 o
2 5 13 36.94 36.70 5.07 o
1 6 13 36.78 43.98 6.27 o
0 0 14 10223.07 10175.11 161.28 o
1 1 14 6947.91 7003.47 60.09 o
0 2 14 8342.06 8418.13 94.91 o
2 2 14 6913.64 7238.14 98.59 o
1 3 14 4824.02 4835.12 48.48 o
3 3 14 3440.97 3578.41 48.71 o
0 4 14 4890.24 4840.00 45.95 o
2 4 14 4153.36 4250.49 58.26 o
4 4 14 2621.06 2733.94 30.03 o
1 5 14 2499.14 2484.46 21.47 o
3 5 14 1848.45 1917.44 19.65 o
0 6 14 2271.46 2298.42 27.91 o
0 1 15 98.00 99.77 4.55 o
1 2 15 103.40 110.79 3.90 o
0 3 15 99.81 124.15 12.04 o
2 3 15 102.65 124.09 7.47 o
1 4 15 110.47 121.57 4.66 o
3 4 15 102.83 127.84 7.40 o
0 5 15 92.09 90.74 6.58 o
2 5 15 90.78 119.96 9.31 o
0 0 16 25.73 42.33 8.42 o
1 1 16 112.61 109.22 5.04 o
0 2 16 26.37 25.74 4.94 o
2 2 16 28.77 39.53 9.19 o
1 3 16 52.69 56.88 6.31 o
3 3 16 26.41 28.90 10.42 o
0 4 16 35.80 53.56 8.92 o
2 4 16 39.13 52.31 8.41 o
1 5 16 15.61 23.64 6.62 o
0 1 17 6288.37 6251.45 26.56 o
1 2 17 5293.24 5214.24 26.73 o
0 3 17 4440.52 4451.63 38.85 o
2 3 17 3781.32 3795.53 26.62 o
1 4 17 3267.09 3321.07 33.23 o
3 4 17 2399.58 2497.60 29.51 o
0 5 17 2352.23 2388.82 31.82 o
0 0 18 98.00 116.60 8.61 o
1 1 18 29.46 33.96 5.07 o
0 2 18 101.22 98.72 4.78 o
2 2 18 104.13 136.97 10.24 o
1 3 18 25.51 41.58 4.76 o
3 3 18 26.39 52.96 6.18 o
0 4 18 107.29 115.32 8.29 o
2 4 18 106.93 116.66 5.67 o
0 1 19 469.83 472.35 11.99 o
1 2 19 429.56 435.49 5.31 o
0 3 19 382.45 374.11 8.02 o
2 3 19 351.16 354.75 6.37 o
1 4 19 331.52 329.12 6.70 o
0 0 20 4641.53 4436.15 33.02 o
1 1 20 3322.12 3283.56 14.94 o
0 2 20 3954.22 3844.14 26.63 o
2 2 20 3384.95 3310.71 27.97 o
1 3 20 2425.24 2413.92 12.20 o
0 4 20 2513.38 2484.65 24.94 o
0 1 21 194.02 213.93 5.11 o
1 2 21 147.76 148.26 4.88 o
0 3 21 117.78 124.80 6.29 o
2 3 21 91.62 103.78 6.59 o
0 0 22 720.68 690.63 38.51 o
1 1 22 370.59 375.97 6.80 o
0 2 22 638.63 618.43 8.83 o
2 2 22 567.28 572.09 10.78 o
0 1 23 1804.39 1772.07 9.81 o
1 2 23 1567.87 1538.73 5.51 o
0 0 24 73.61 102.18 16.94 o