#------------------------------------------------------------------------------
#$Date: 2016-04-02 23:01:16 +0300 (Sat, 02 Apr 2016) $
#$Revision: 180902 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/42/2104257.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_2104257_Fobs
loop_
_publ_author_name
'Cadoni, Marcella'
'Bloise, Andrea'
'Ferraris, Giovanni'
'Merlino, Stefano'
_publ_section_title
;
 Order--disorder character and twinning in the structure of a new
 synthetic titanosilicate: (Ba,Sr)~4~Ti~6~Si~4~O~24~·H~2~O
;
_journal_coeditor_code           CK5034
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              669
_journal_page_last               675
_journal_volume                  64
_journal_year                    2008
_space_group_IT_number           65
_symmetry_space_group_name_Hall  '-C 2 2'
_symmetry_space_group_name_H-M   'C m m m'
_audit_update_record
;
2008-10-09 # Formatted by publCIF
;
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   5.9060
_cell_length_b                   20.6180
_cell_length_c                   16.7190
_exptl_crystal_F_000             2398.40
_reflns_d_resolution_high        0.7603
_cod_data_source_file            ck5034Isup2.hkl
_cod_data_source_block           I
#BEGIN Tags that were not found in dictionaries:
_shelx_title
' TR02 Tetrabarium Hexatitanium Tetrasilicate Monohydrate in  Cmmm'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            1171.39
_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'
'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'
'-x, -y, -z'
'x, y, -z'
'-x, y, z'
'x, -y, 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, z'
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
2 0 0 201.96 -1398.02 1398.02 o
4 0 0 1372154.63 2878112.00 107967.91 o
6 0 0 1529.50 -2734.53 2734.53 o
1 1 0 34191.17 43899.95 9251.35 o
3 1 0 15706.96 31864.73 10082.49 o
5 1 0 18146.81 27746.58 8135.93 o
7 1 0 3195.84 4863.77 2519.18 o
0 2 0 1.41 -278.90 278.90 o
2 2 0 60672.96 70979.23 3299.57 o
4 2 0 1.25 -778.98 1519.92 o
6 2 0 21616.07 28293.05 3551.39 o
1 3 0 15298.19 9634.71 2108.80 o
3 3 0 5195.37 6939.56 1325.50 o
5 3 0 10295.76 13858.23 4780.38 o
7 3 0 531.19 3055.69 2518.17 o
0 4 0 1020.80 969.81 870.37 o
2 4 0 59.37 174.53 806.83 o
4 4 0 5380.29 3558.04 1391.14 o
6 4 0 118.66 -516.82 2024.15 o
1 5 0 126385.05 77338.13 31600.27 o
3 5 0 87423.33 77982.12 28704.82 o
5 5 0 45051.76 57086.96 13504.31 o
7 5 0 27612.78 25393.38 11650.26 o
0 6 0 98.48 -899.59 899.59 o
2 6 0 857281.38 1253866.00 27279.65 o
4 6 0 680.81 1085.05 1647.77 o
6 6 0 154473.28 158208.84 5925.38 o
1 7 0 2314.92 2132.61 779.95 o
3 7 0 6662.50 5928.09 1698.10 o
5 7 0 708.90 3546.77 1992.18 o
7 7 0 6171.62 3930.23 2973.11 o
0 8 0 358688.78 322617.66 10410.08 o
2 8 0 111.59 -2.24 800.80 o
4 8 0 146417.56 136105.19 11715.22 o
6 8 0 186.66 -1191.58 2250.07 o
1 9 0 21038.21 24396.36 7026.80 o
3 9 0 17358.91 25933.79 7048.48 o
5 9 0 5543.51 7683.36 2213.76 o
7 9 0 7832.12 5437.87 3609.18 o
0 10 0 324.67 -632.29 1156.52 o
2 10 0 160732.34 127946.02 3411.30 o
4 10 0 357.68 -1418.59 1418.59 o
6 10 0 81786.49 87433.95 6155.84 o
1 11 0 63615.58 59069.16 12943.39 o
3 11 0 46853.30 47206.93 8926.48 o
5 11 0 20863.75 29736.03 8105.64 o
7 11 0 15612.84 12163.90 5338.57 o
0 12 0 372948.69 345029.19 11366.11 o
2 12 0 22.52 -871.97 1085.56 o
4 12 0 155302.48 145917.38 5195.24 o
6 12 0 193.74 2469.72 3126.68 o
1 13 0 15979.74 17186.38 4364.69 o
3 13 0 16239.34 21848.89 5427.60 o
5 13 0 3740.63 2576.52 2079.00 o
0 14 0 1216.07 448.07 1661.38 o
2 14 0 110448.16 90803.72 4445.07 o
4 14 0 1071.79 406.75 1831.62 o
6 14 0 36668.58 33019.93 4152.26 o
1 15 0 38863.96 33693.48 9705.14 o
3 15 0 30337.14 35386.13 8512.02 o
5 15 0 22702.63 17344.80 7024.86 o
0 16 0 2661.86 -2680.75 2680.75 o
2 16 0 961.27 -1600.72 1600.72 o
4 16 0 207.74 -722.39 1973.67 o
6 16 0 500.52 -2003.14 4781.51 o
1 17 0 32739.79 34962.43 9895.34 o
3 17 0 20058.22 28415.67 8227.99 o
5 17 0 19138.02 21869.06 3669.83 o
0 18 0 294.60 4177.18 2669.89 o
2 18 0 33651.03 28451.68 2499.86 o
4 18 0 232.18 -755.65 2154.85 o
1 19 0 21130.01 28168.63 4388.91 o
3 19 0 14301.64 9759.37 3192.26 o
5 19 0 11429.56 12910.90 5930.51 o
0 20 0 267232.91 262531.25 12171.46 o
2 20 0 1336.20 2171.79 2254.43 o
4 20 0 160705.64 131184.14 6445.29 o
1 21 0 8458.50 9570.51 2600.88 o
3 21 0 6283.72 6933.92 4268.51 o
0 22 0 322.00 3211.57 5138.37 o
2 22 0 3439.67 5236.45 2717.25 o
4 22 0 218.49 -1571.46 2941.79 o
1 23 0 10.09 2899.20 2742.13 o
3 23 0 192.73 -1694.69 3571.99 o
0 24 0 14537.69 22543.87 5248.62 o
2 24 0 2042.51 1102.29 3104.68 o
1 25 0 30516.89 40168.58 8433.33 o
3 25 0 24535.41 13980.82 11756.74 o
0 26 0 502.47 4791.41 5541.77 o
2 26 0 21976.39 25505.50 4671.71 o
0 0 1 19.08 -96.65 155.23 o
2 0 1 312264.50 473899.84 11587.06 o
4 0 1 154.00 33.00 1623.19 o
6 0 1 80996.80 89983.25 4444.75 o
1 1 1 10257.27 14078.47 2613.34 o
3 1 1 18322.38 32451.55 4882.83 o
5 1 1 1715.72 2258.65 1299.39 o
7 1 1 8340.24 5422.91 1752.36 o
0 2 1 3138.43 3848.50 438.00 o
2 2 1 0.24 -50.04 558.33 o
4 2 1 64.24 881.89 1009.42 o
6 2 1 13.31 -183.17 1340.29 o
1 3 1 5165.92 6468.67 1009.61 o
3 3 1 9501.06 13133.97 2767.89 o
5 3 1 236.30 613.14 1263.45 o
7 3 1 4919.64 6002.84 1828.12 o
0 4 1 1.02 -68.83 421.36 o
2 4 1 95891.09 84118.67 2304.14 o
4 4 1 2.86 1134.77 923.56 o
6 4 1 39838.54 44229.93 2313.75 o
1 5 1 48115.83 45168.23 6888.83 o
3 5 1 26091.14 42111.54 5534.30 o
5 5 1 22557.57 30428.94 6796.80 o
7 5 1 8139.44 9380.48 2214.37 o
0 6 1 317262.03 295882.59 6717.09 o
2 6 1 137.84 53.19 470.12 o
4 6 1 135552.33 136467.55 2991.74 o
6 6 1 101.70 2870.83 1908.20 o
1 7 1 6302.18 8483.97 1272.97 o
3 7 1 270.61 3232.74 961.83 o
5 7 1 9045.24 14254.39 2117.37 o
7 7 1 10.55 -312.01 2162.15 o
0 8 1 27.48 -98.77 738.83 o
2 8 1 29068.78 28417.04 972.15 o
4 8 1 113.64 -304.41 1005.50 o
6 8 1 7986.57 12063.62 2229.89 o
1 9 1 20529.39 25061.69 3607.87 o
3 9 1 8171.74 10525.91 1265.12 o
5 9 1 9756.85 10475.57 2275.93 o
7 9 1 1468.48 511.06 2353.08 o
0 10 1 54320.23 44678.05 1764.60 o
2 10 1 228.53 -598.55 639.43 o
4 10 1 39631.43 40471.91 1728.87 o
6 10 1 343.59 -1938.35 1938.35 o
1 11 1 25071.10 29733.93 4481.99 o
3 11 1 15851.82 20167.65 3762.13 o
5 11 1 11489.79 12377.04 2362.02 o
7 11 1 4377.17 4546.41 2548.40 o
0 12 1 248.32 737.97 984.57 o
2 12 1 7525.47 7454.79 1010.03 o
4 12 1 198.29 -636.17 1210.61 o
6 12 1 2430.04 3229.45 2195.19 o
1 13 1 3884.00 3274.30 914.64 o
3 13 1 169.55 149.24 945.49 o
5 13 1 4990.70 2576.23 1505.31 o
0 14 1 113431.80 92463.99 2908.20 o
2 14 1 395.44 -894.09 958.99 o
4 14 1 66132.56 67241.56 3822.30 o
6 14 1 224.52 -2251.64 2251.64 o
1 15 1 29290.17 31627.94 5118.58 o
3 15 1 22652.21 26466.98 3908.28 o
5 15 1 14191.65 13063.61 2168.44 o
0 16 1 246.47 -2862.94 2862.94 o
2 16 1 26056.76 26011.62 1575.90 o
4 16 1 120.21 4.64 1555.22 o
6 16 1 13943.04 13399.34 2927.26 o
1 17 1 11392.57 13197.71 2519.21 o
3 17 1 12331.43 11875.18 2306.96 o
5 17 1 3596.92 3830.63 1893.94 o
0 18 1 2630.55 1483.99 1914.86 o
2 18 1 182.80 -179.92 1237.77 o
4 18 1 1586.11 1059.86 1661.48 o
1 19 1 3511.67 4163.70 1445.14 o
3 19 1 5843.78 6766.35 1713.83 o
5 19 1 739.54 3526.63 2158.49 o
0 20 1 2020.57 342.21 2236.58 o
2 20 1 29503.74 30738.32 2789.84 o
4 20 1 1557.29 1327.50 1811.51 o
1 21 1 8632.57 9335.94 2397.36 o
3 21 1 8712.15 10967.65 2316.38 o
0 22 1 340.98 760.71 3011.48 o
2 22 1 274.32 -1687.04 1806.37 o
4 22 1 156.89 579.88 2211.70 o
1 23 1 7.46 490.41 1787.02 o
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1 1 2 2045.03 1988.11 391.74 o
3 1 2 335.63 539.39 671.24 o
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0 2 2 1.71 -391.67 391.67 o
2 2 2 107771.68 122821.43 2285.26 o
4 2 2 0.87 1115.36 1012.94 o
6 2 2 15752.88 18206.73 1727.43 o
1 3 2 15.12 -50.82 354.40 o
3 3 2 90.30 14.60 603.24 o
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7 3 2 31.95 2288.71 1785.17 o
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2 4 2 74.11 67.15 516.57 o
4 4 2 13386.44 17910.92 1330.93 o
6 4 2 370.31 -397.04 1362.98 o
1 5 2 11009.64 14195.09 2596.84 o
3 5 2 5659.20 6245.81 1218.25 o
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7 5 2 872.91 -89.42 1882.32 o
0 6 2 1.82 -1300.59 1499.86 o
2 6 2 62209.13 55729.52 1317.16 o
4 6 2 0.56 1535.76 1184.28 o
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1 23 2 75.96 -1189.30 2228.84 o
3 23 2 186.93 253.65 2733.39 o
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1 25 2 1924.31 1056.30 3713.09 o
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2 26 2 3616.21 2751.67 2918.43 o
0 0 3 115.69 -567.74 567.74 o
2 0 3 348518.19 435291.25 10724.76 o
4 0 3 394.08 458.87 1446.70 o
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1 1 3 33065.29 35495.21 4902.90 o
3 1 3 33144.57 44952.76 7853.33 o
5 1 3 7072.82 9885.87 2292.05 o
7 1 3 12280.89 14093.75 3308.75 o
0 2 3 13638.17 14349.76 1019.34 o
2 2 3 2.00 56.42 502.60 o
4 2 3 9667.85 13758.70 1577.39 o
6 2 3 9.00 -1184.79 1334.08 o
1 3 3 16160.72 23818.96 3961.19 o
3 3 3 7134.62 9704.21 1612.78 o
5 3 3 4904.11 9733.82 1486.50 o
7 3 3 3203.07 3082.40 1871.08 o
0 4 3 1.63 -180.56 680.57 o
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1 5 3 131199.66 117743.92 25557.04 o
3 5 3 67552.09 79546.47 13690.26 o
5 5 3 49625.48 61513.83 13841.74 o
7 5 3 17726.02 19212.86 4848.77 o
0 6 3 52619.00 45746.64 1798.74 o
2 6 3 148.68 -265.42 519.56 o
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1 7 3 6965.60 8995.56 1855.69 o
3 7 3 1024.26 1051.45 809.38 o
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2 18 3 10.47 -1089.12 1353.17 o
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1 1 18 458.12 1746.55 1532.75 o
3 1 18 746.33 -1686.81 2331.06 o
0 2 18 96.30 -238.13 1988.31 o
2 2 18 16842.62 19426.93 2016.78 o
4 2 18 38.82 2047.60 2928.15 o
1 3 18 290.75 2032.74 1445.41 o
3 3 18 562.53 -225.61 2363.53 o
0 4 18 25344.39 26073.54 2947.38 o
2 4 18 211.65 1651.67 2007.35 o
4 4 18 12902.21 12495.91 3374.54 o
1 5 18 1025.52 1342.33 1493.87 o
3 5 18 1287.77 1699.49 2549.08 o
0 6 18 1.26 -1251.14 2049.25 o
2 6 18 14602.11 18422.96 2130.86 o
4 6 18 2.48 1835.20 2624.59 o
1 7 18 374.03 793.69 1518.44 o
3 7 18 95.95 2373.96 2550.59 o
0 8 18 4.15 2514.85 4349.63 o
2 8 18 4.16 1286.58 1795.96 o
1 9 18 242.86 2142.43 1603.08 o
3 9 18 402.06 4665.75 2858.40 o
0 10 18 23.67 -5.94 2121.67 o
2 10 18 37743.14 38360.79 3352.20 o
1 11 18 128.01 1720.44 1441.02 o
3 11 18 13.55 -1165.15 1971.91 o
0 12 18 2879.62 1735.88 2235.02 o
2 12 18 587.93 3038.48 1745.26 o
1 13 18 2899.32 789.40 1511.39 o
0 14 18 210.82 -767.69 2032.78 o
1 15 18 37.81 2157.58 1605.75 o
0 0 19 1543.28 2777.84 3325.71 o
2 0 19 59164.72 60356.23 4246.20 o
1 1 19 4657.52 6660.45 2052.10 o
3 1 19 4291.63 2278.47 2828.57 o
0 2 19 25765.08 30823.02 3333.66 o
2 2 19 129.44 731.60 1628.07 o
1 3 19 3779.25 5598.72 1728.23 o
3 3 19 2940.67 -687.19 4599.77 o
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1 5 19 16044.49 15351.16 2884.17 o
3 5 19 12681.19 9247.98 4055.00 o
0 6 19 4171.10 5503.57 2451.34 o
2 6 19 427.40 3027.00 1896.96 o
1 7 19 2874.55 11295.20 4259.81 o
3 7 19 2058.61 4256.99 2671.49 o
0 8 19 204.71 4082.27 4147.51 o
2 8 19 4178.12 11350.14 2178.04 o
1 9 19 4727.46 7125.62 3223.82 o
0 10 19 38343.81 39774.25 5494.58 o
2 10 19 580.94 238.69 1726.76 o
1 11 19 1958.22 2055.20 1705.45 o
0 12 19 741.79 2783.76 3636.56 o
1 13 19 2043.44 5600.37 1825.28 o
0 0 20 3387.40 4520.28 4654.30 o
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1 1 20 10936.02 11734.20 2540.67 o
3 1 20 8977.73 6405.16 3052.64 o
0 2 20 296.52 1433.49 2540.99 o
2 2 20 5027.06 7701.20 1898.40 o
1 3 20 6117.12 7608.81 2559.90 o
3 3 20 1559.08 89.72 2776.14 o
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2 4 20 1030.03 3053.87 2141.32 o
1 5 20 17964.70 19106.85 4994.51 o
0 6 20 1308.15 1282.41 2504.29 o
2 6 20 11554.44 19462.74 3447.08 o
1 7 20 2955.84 4733.51 1853.52 o
0 8 20 810.42 12582.70 5131.48 o
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0 10 20 2235.29 2837.95 2888.03 o
0 0 21 603.97 2401.41 3937.54 o
2 0 21 29538.69 30028.06 3523.89 o
1 1 21 6097.26 7285.95 2620.28 o
0 2 21 18059.90 14188.75 3170.38 o
2 2 21 32.12 1553.29 2112.83 o
1 3 21 1523.63 2359.36 1958.93 o
0 4 21 519.27 1300.46 3859.29 o
2 4 21 9829.92 21170.35 2701.57 o
1 5 21 7275.30 8946.22 3289.18 o
0 6 21 7711.50 5477.60 2795.71 o
1 7 21 465.28 1344.21 2377.52 o
0 8 21 44.51 6824.62 4303.06 o