#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/40/2104054.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_2104054_Fobs
loop_
_publ_author_name
'Daszkiewicz, Marek'
'Gulay, Lubomir D.'
'Shemet, Vasylyna Ya.'
_publ_section_title
;
Crystal architecture of R~2~SnS~5~ (R = Pr, Nd, Gd and
Tb): crystal structure relationships in chalcogenides
;
_journal_issue 2
_journal_name_full 'Acta Crystallographica Section B'
_journal_page_first 172
_journal_page_last 176
_journal_volume 64
_journal_year 2008
_space_group_IT_number 55
_symmetry_space_group_name_Hall '-P 2 2ab'
_symmetry_space_group_name_H-M 'P b a m'
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_cell_length_a 7.7721
_cell_length_b 11.2184
_cell_length_c 3.9272
_exptl_crystal_F_000 500.00
_reflns_d_resolution_high 0.7922
_[local]_cod_data_source_file bs5058ndsup3.hkl
_[local]_cod_data_source_block nd
#BEGIN Tags that were not found in dictionaries:
_shelx_title ' Nd2SnS5 in Pbam'
_shelx_refln_list_code 4
_shelx_F_calc_maximum 227.85
_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+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y, -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 44143.34 44130.57 4811.79 o
4 0 0 3932.91 4014.56 108.53 o
6 0 0 849.05 775.29 42.02 o
8 0 0 5517.92 5332.06 249.91 o
1 1 0 36.92 59.26 14.57 o
2 1 0 9678.54 9590.80 261.21 o
3 1 0 1025.29 1162.86 23.44 o
4 1 0 24030.18 23510.26 484.61 o
5 1 0 9140.58 8780.06 354.61 o
6 1 0 11695.84 11811.08 309.50 o
7 1 0 7385.77 7451.70 280.59 o
8 1 0 162.03 136.05 25.63 o
9 1 0 2652.29 2454.64 141.83 o
0 2 0 153.65 177.48 22.78 o
1 2 0 2814.87 3028.48 49.90 o
2 2 0 636.52 752.70 12.38 o
3 2 0 25071.71 24875.37 792.29 o
4 2 0 10297.69 10663.68 201.35 o
5 2 0 12343.38 13547.65 404.24 o
6 2 0 10706.34 10607.62 448.38 o
7 2 0 849.98 778.62 31.89 o
8 2 0 8151.00 8362.32 258.57 o
9 2 0 6.83 51.32 32.06 o
1 3 0 51798.77 51640.42 486.50 o
2 3 0 2611.61 2812.26 90.59 o
3 3 0 23088.58 24643.39 514.02 o
4 3 0 3352.92 3468.00 122.32 o
5 3 0 36.53 80.50 13.22 o
6 3 0 15.75 20.55 10.95 o
7 3 0 7950.73 8286.81 283.04 o
8 3 0 307.58 248.32 29.13 o
9 3 0 2353.76 2111.13 57.56 o
0 4 0 335.90 426.44 29.64 o
1 4 0 18963.64 19445.15 359.70 o
2 4 0 1940.14 2043.84 81.78 o
3 4 0 18626.31 18948.31 677.21 o
4 4 0 5013.43 5353.08 101.19 o
5 4 0 5925.90 6190.71 151.73 o
6 4 0 9592.00 9798.89 306.83 o
7 4 0 6440.30 6615.09 90.21 o
8 4 0 9645.65 10282.33 184.46 o
9 4 0 609.50 516.83 48.64 o
1 5 0 1104.62 1092.35 36.00 o
2 5 0 6053.38 5982.87 226.65 o
4 5 0 18644.48 19361.11 582.31 o
5 5 0 2395.53 2542.84 69.65 o
6 5 0 3543.72 3823.53 118.04 o
7 5 0 12044.34 12669.17 351.65 o
8 5 0 5.95 14.82 11.91 o
9 5 0 4101.53 4390.59 112.31 o
0 6 0 51914.20 52427.46 1961.28 o
1 6 0 770.51 826.24 28.65 o
2 6 0 45352.42 45951.46 891.51 o
3 6 0 607.90 689.72 23.06 o
4 6 0 5111.59 5616.72 128.00 o
5 6 0 127.17 153.03 16.49 o
6 6 0 960.75 924.48 35.10 o
7 6 0 132.69 140.00 22.79 o
8 6 0 634.37 600.01 51.22 o
1 7 0 1179.06 1104.20 32.28 o
2 7 0 5057.90 5406.90 166.29 o
3 7 0 5166.23 5507.61 121.86 o
4 7 0 18975.07 20830.78 539.84 o
5 7 0 650.95 747.48 28.28 o
6 7 0 6537.07 6965.85 143.85 o
7 7 0 2465.46 2554.63 103.17 o
8 7 0 23.18 35.20 19.33 o
0 8 0 3808.09 3804.29 55.59 o
1 8 0 1792.88 1783.56 64.45 o
2 8 0 940.51 866.66 36.94 o
3 8 0 6466.16 6022.38 427.12 o
4 8 0 5471.91 5629.83 164.92 o
5 8 0 7193.06 7570.35 231.08 o
6 8 0 4057.82 4114.61 293.64 o
7 8 0 1234.44 1343.17 103.68 o
8 8 0 10942.29 11189.69 977.13 o
1 9 0 24295.96 25388.21 644.52 o
2 9 0 62.67 78.45 19.72 o
3 9 0 6582.82 6560.40 204.77 o
4 9 0 151.10 152.86 19.87 o
5 9 0 108.75 89.15 17.20 o
6 9 0 1076.69 1191.77 68.80 o
7 9 0 1901.05 1925.58 109.97 o
0 10 0 2883.42 2740.47 162.04 o
1 10 0 371.87 430.14 40.00 o
2 10 0 513.84 442.17 50.95 o
3 10 0 10628.80 11214.28 404.41 o
4 10 0 1188.58 1076.79 53.00 o
5 10 0 9695.07 9535.83 374.48 o
6 10 0 7461.32 7268.44 394.76 o
1 11 0 723.36 619.04 48.38 o
2 11 0 7459.26 7014.27 383.07 o
3 11 0 307.21 322.07 35.19 o
4 11 0 1461.46 1309.33 150.42 o
5 11 0 2880.27 2829.67 194.50 o
6 11 0 1882.71 1819.34 151.25 o
0 12 0 21388.99 22176.82 1298.81 o
1 12 0 681.34 589.22 54.06 o
2 12 0 12427.78 11574.61 719.79 o
3 12 0 314.11 232.51 34.11 o
4 12 0 3397.17 3360.88 101.81 o
5 12 0 17.18 36.86 17.77 o
1 13 0 9.04 16.21 16.62 o
2 13 0 5073.60 4637.52 379.06 o
3 13 0 239.76 158.72 28.48 o
0 14 0 36.26 41.72 44.46 o
1 14 0 3.84 16.00 19.87 o
0 0 1 9543.57 7040.74 884.42 o
2 0 1 579.62 478.47 25.40 o
4 0 1 2819.31 2690.72 92.17 o
6 0 1 23212.77 23281.78 945.59 o
8 0 1 30613.49 31003.05 2186.73 o
1 1 1 19903.40 16442.05 684.82 o
2 1 1 29686.61 28848.12 550.65 o
3 1 1 11763.36 11544.66 190.64 o
4 1 1 10218.53 9625.61 279.32 o
5 1 1 20.15 51.85 6.90 o
6 1 1 6310.76 6305.86 167.80 o
7 1 1 29.56 51.87 13.30 o
8 1 1 959.55 979.97 39.71 o
9 1 1 129.94 110.94 31.11 o
0 2 1 21999.21 20401.75 653.87 o
1 2 1 29.13 50.17 4.77 o
2 2 1 39976.97 38085.71 599.12 o
3 2 1 19231.44 18567.38 511.99 o
4 2 1 11246.21 11505.06 192.18 o
5 2 1 20494.71 20452.59 545.55 o
6 2 1 196.39 202.95 15.73 o
7 2 1 241.40 227.73 22.01 o
8 2 1 53.06 68.29 18.95 o
9 2 1 255.80 219.31 29.50 o
1 3 1 20111.25 19465.99 235.61 o
3 3 1 196.90 223.81 7.32 o
4 3 1 844.52 851.75 18.43 o
5 3 1 6364.27 6663.42 130.67 o
6 3 1 264.86 283.43 14.26 o
7 3 1 12764.68 12796.77 319.99 o
8 3 1 131.37 123.43 17.98 o
9 3 1 14127.04 14491.81 597.09 o
0 4 1 40421.34 36450.78 1136.39 o
1 4 1 3905.35 3856.43 65.81 o
2 4 1 16295.36 16018.31 428.92 o
3 4 1 12617.24 12683.76 261.37 o
4 4 1 4508.11 4687.91 66.97 o
5 4 1 15953.50 16369.06 323.41 o
6 4 1 1674.47 1661.19 61.63 o
7 4 1 2793.04 2877.25 87.62 o
8 4 1 4.92 32.79 12.32 o
9 4 1 2535.68 2395.11 91.15 o
1 5 1 29893.81 28619.58 545.69 o
2 5 1 5516.91 5662.46 101.38 o
3 5 1 711.70 783.70 23.58 o
4 5 1 17913.45 17653.09 545.76 o
5 5 1 1198.76 1191.52 47.46 o
6 5 1 3572.19 3639.31 117.31 o
7 5 1 60.08 87.15 12.28 o
8 5 1 19.12 35.11 14.56 o
0 6 1 1063.73 1193.55 48.25 o
1 6 1 712.79 717.47 16.68 o
2 6 1 2896.54 3092.13 70.96 o
3 6 1 155.39 183.19 10.23 o
4 6 1 2789.46 2906.10 106.36 o
5 6 1 1866.29 1916.62 62.71 o
6 6 1 23230.23 24602.12 490.87 o
7 6 1 45.01 52.47 11.40 o
8 6 1 12853.21 12871.17 539.67 o
1 7 1 8116.96 7889.36 198.55 o
2 7 1 9792.16 10116.23 221.16 o
3 7 1 3136.61 3286.75 65.53 o
4 7 1 11978.35 12632.51 293.95 o
5 7 1 1207.21 1270.03 48.34 o
6 7 1 3878.61 4059.52 153.95 o
7 7 1 685.01 637.59 26.96 o
8 7 1 198.53 232.74 24.21 o
0 8 1 23094.64 23350.10 891.94 o
1 8 1 5010.31 4970.49 129.46 o
2 8 1 14459.79 14716.58 483.89 o
3 8 1 7583.32 7472.96 265.75 o
4 8 1 5980.96 6302.22 187.67 o
5 8 1 3243.20 3207.03 126.01 o
6 8 1 32.92 40.97 12.30 o
7 8 1 2636.50 2654.11 80.04 o
1 9 1 4545.37 4639.67 123.96 o
2 9 1 3107.48 3260.94 109.84 o
3 9 1 802.82 787.38 33.82 o
4 9 1 248.70 240.02 18.60 o
5 9 1 4966.64 4655.52 194.52 o
6 9 1 306.77 216.99 19.23 o
7 9 1 10099.93 10248.23 495.87 o
0 10 1 13654.63 12596.74 618.21 o
1 10 1 363.72 359.67 22.84 o
2 10 1 5487.12 5632.20 158.32 o
3 10 1 9332.65 9622.83 339.84 o
4 10 1 1257.34 1125.67 79.46 o
5 10 1 8163.44 8457.54 353.35 o
6 10 1 1507.38 1408.47 80.72 o
1 11 1 8831.99 8770.04 350.31 o
2 11 1 1994.35 1902.24 93.92 o
3 11 1 3791.96 3654.29 143.80 o
4 11 1 4572.10 4363.55 268.60 o
5 11 1 4.26 25.35 12.26 o
0 12 1 6126.94 5689.83 428.49 o
1 12 1 44.75 45.37 13.06 o
2 12 1 14.92 26.13 11.72 o
3 12 1 204.37 177.03 21.22 o
4 12 1 2981.78 2723.62 164.13 o
1 13 1 909.78 721.23 53.79 o
2 13 1 2062.92 1766.55 130.06 o
3 13 1 3733.96 3413.00 145.30 o
2 0 2 26565.49 25335.59 897.95 o
4 0 2 2613.10 2528.37 80.88 o
6 0 2 571.56 518.34 27.41 o
8 0 2 4366.77 3184.45 683.70 o
1 1 2 42.61 47.91 5.22 o
2 1 2 6224.28 6030.36 92.02 o
3 1 2 475.31 426.87 14.77 o
4 1 2 16142.99 15497.11 339.17 o
5 1 2 6337.93 6208.08 147.60 o
6 1 2 8687.80 8680.58 167.31 o
7 1 2 5579.46 5662.48 86.44 o
8 1 2 119.63 117.06 21.19 o
0 2 2 158.38 161.24 9.47 o
1 2 2 1760.06 1717.60 22.86 o
2 2 2 280.48 280.38 9.32 o
3 2 2 15884.62 16177.74 262.40 o
4 2 2 6712.52 6340.95 179.56 o
5 2 2 8900.07 8743.18 196.25 o
6 2 2 7878.54 7765.12 201.32 o
7 2 2 660.83 659.14 30.75 o
8 2 2 6374.83 5953.93 210.99 o
1 3 2 32311.24 30601.99 441.77 o
2 3 2 1303.13 1250.73 29.52 o
3 3 2 14849.56 13991.38 278.65 o
4 3 2 2231.76 2130.89 85.54 o
5 3 2 36.70 74.85 12.39 o
6 3 2 11.62 28.32 9.61 o
7 3 2 6199.70 5925.43 133.82 o
8 3 2 232.99 197.87 28.18 o
0 4 2 142.49 133.65 11.58 o
1 4 2 10794.95 10590.99 236.97 o
2 4 2 1117.42 1104.63 23.62 o
3 4 2 12599.30 12469.40 333.00 o
4 4 2 3425.53 3397.88 89.06 o
5 4 2 4413.64 4334.44 113.61 o
6 4 2 7143.77 6694.10 262.99 o
7 4 2 4951.96 4805.02 202.82 o
8 4 2 7549.40 7793.49 228.26 o
1 5 2 757.69 780.73 23.84 o
2 5 2 4140.40 3965.58 130.63 o
4 5 2 13435.24 13246.42 380.51 o
5 5 2 1720.95 1697.15 54.44 o
6 5 2 2729.37 2680.50 84.84 o
7 5 2 9281.17 9181.72 510.02 o
8 5 2 4.87 33.53 17.15 o
0 6 2 34972.58 35153.38 1510.72 o
1 6 2 499.37 529.21 13.38 o
2 6 2 31099.98 31644.29 467.02 o
3 6 2 431.12 418.04 22.50 o
4 6 2 3657.21 3749.04 124.79 o
5 6 2 91.07 74.80 12.05 o
6 6 2 776.08 695.73 40.50 o
7 6 2 102.21 98.43 20.74 o
1 7 2 864.76 881.27 19.68 o
2 7 2 3678.93 3728.73 90.77 o
3 7 2 3636.40 3807.14 46.31 o
4 7 2 14231.64 14883.84 582.38 o
5 7 2 480.35 464.86 26.63 o
6 7 2 5093.75 4649.20 265.67 o
7 7 2 1961.27 1709.36 180.17 o
0 8 2 2847.74 2975.82 103.69 o
1 8 2 1319.14 1382.54 33.63 o
2 8 2 640.24 655.32 39.76 o
3 8 2 4879.72 4843.91 238.99 o
4 8 2 4060.13 4103.48 218.75 o
5 8 2 5574.34 5706.18 203.42 o
6 8 2 3196.68 2589.83 146.36 o
7 8 2 980.35 870.25 67.92 o
1 9 2 18054.51 18225.38 671.49 o
2 9 2 49.70 56.60 12.62 o
3 9 2 4956.99 4919.96 272.11 o
4 9 2 117.75 110.93 19.03 o
5 9 2 90.24 73.69 19.08 o
6 9 2 834.85 657.15 45.17 o
0 10 2 2108.95 1910.29 138.69 o
1 10 2 292.33 303.25 24.53 o
2 10 2 374.53 374.82 39.29 o
3 10 2 8257.03 7551.25 521.23 o
5 10 2 7659.42 6630.30 526.28 o
1 11 2 591.47 551.58 28.84 o
2 11 2 5771.63 5518.93 308.44 o
3 11 2 241.87 140.53 23.11 o
4 11 2 1199.09 898.60 83.42 o
0 12 2 16804.15 17171.79 1225.47 o
1 12 2 524.76 480.35 33.48 o
2 12 2 9789.09 9796.89 439.93 o
3 12 2 250.49 143.57 28.20 o
0 0 3 4517.89 4578.50 275.44 o
2 0 3 411.95 374.45 19.14 o
4 0 3 1350.91 1207.53 27.86 o
6 0 3 13203.17 13833.98 447.96 o
1 1 3 8537.46 8017.39 190.48 o
2 1 3 12242.50 11427.83 269.87 o
3 1 3 5346.54 5168.29 190.81 o
4 1 3 5423.90 5275.13 178.85 o
5 1 3 21.13 28.91 9.12 o
6 1 3 3718.36 3890.32 70.53 o
7 1 3 27.59 38.42 18.27 o
0 2 3 9751.61 9619.79 157.81 o
1 2 3 66.99 57.36 7.60 o
2 2 3 16897.02 16733.27 474.55 o
3 2 3 9325.84 9179.64 179.52 o
4 2 3 5514.15 5453.45 234.41 o
5 2 3 11346.93 11255.86 433.39 o
6 2 3 131.78 131.86 19.24 o
7 2 3 164.89 106.30 18.81 o
1 3 3 8845.45 8200.31 434.63 o
3 3 3 58.27 55.42 8.76 o
4 3 3 441.24 397.72 17.40 o
5 3 3 3447.51 3474.78 96.99 o
6 3 3 147.87 127.69 19.91 o
7 3 3 7876.42 7907.14 191.87 o
0 4 3 17726.74 18393.95 1027.17 o
1 4 3 1852.49 1735.99 64.15 o
2 4 3 7687.33 7609.13 360.91 o
3 4 3 6603.23 6664.67 223.12 o
4 4 3 2313.44 2349.05 51.75 o
5 4 3 9129.94 9835.33 236.90 o
6 4 3 913.91 793.03 34.48 o
7 4 3 1724.98 1674.45 71.88 o
1 5 3 14319.80 14118.68 688.38 o
2 5 3 2875.77 2849.61 78.64 o
3 5 3 364.57 363.67 29.90 o
4 5 3 10021.22 10134.02 285.54 o
5 5 3 625.27 561.58 26.52 o
6 5 3 2195.14 2228.09 55.34 o
7 5 3 50.19 54.71 22.65 o
0 6 3 703.35 640.53 32.44 o
1 6 3 345.25 321.65 19.95 o
2 6 3 1676.73 1590.91 96.39 o
3 6 3 87.77 80.02 12.99 o
4 6 3 1507.12 1422.13 60.71 o
5 6 3 1072.40 1068.03 33.29 o
6 6 3 13976.01 13978.97 611.85 o
1 7 3 4280.22 4548.54 77.64 o
2 7 3 5461.85 5842.69 174.76 o
3 7 3 1681.70 1733.80 36.40 o
4 7 3 7133.16 7681.19 188.26 o
5 7 3 679.12 539.38 47.28 o
6 7 3 2459.73 2428.58 157.36 o
0 8 3 12867.09 14720.38 286.14 o
1 8 3 2819.55 3054.61 116.52 o
2 8 3 8148.53 9260.61 169.86 o
3 8 3 4497.07 4879.70 104.00 o
4 8 3 3451.56 3713.44 76.41 o
5 8 3 2072.86 1920.01 62.92 o
1 9 3 2833.47 3347.06 67.71 o
2 9 3 1788.59 1900.59 89.14 o
3 9 3 506.71 486.51 52.62 o
4 9 3 132.36 89.60 20.55 o
0 10 3 8008.09 8968.15 311.30 o
1 10 3 235.76 183.75 23.83 o
2 10 3 3289.96 3574.26 153.97 o
3 10 3 5791.36 6504.25 309.74 o
1 11 3 5472.55 5721.28 500.49 o
0 0 4 39445.91 39133.90 5927.48 o
2 0 4 10218.42 9699.01 1431.16 o
4 0 4 1068.05 960.15 152.91 o
1 1 4 42.10 33.57 9.29 o
2 1 4 2549.00 2058.32 212.86 o
3 1 4 228.50 177.33 25.40 o
4 1 4 7092.87 6666.28 480.11 o
5 1 4 2765.07 2850.88 63.23 o
0 2 4 98.99 68.38 16.03 o
1 2 4 694.62 580.43 57.41 o
2 2 4 70.26 55.48 11.16 o
3 2 4 6687.16 6198.59 451.53 o
4 2 4 2742.57 2516.60 242.26 o
5 2 4 4214.49 4543.57 100.43 o
1 3 4 12652.01 12868.26 562.85 o
2 3 4 492.11 452.31 43.33 o
3 3 4 6042.93 5813.96 474.12 o
4 3 4 952.37 964.35 50.20 o
5 3 4 26.72 32.90 15.23 o
0 4 4 30.51 22.11 14.28 o
1 4 4 4305.88 4307.23 297.40 o
2 4 4 387.89 289.80 32.97 o
3 4 4 5576.87 5433.48 433.80 o
4 4 4 1464.71 1320.05 90.71 o
5 4 4 2244.30 2147.40 111.83 o
1 5 4 406.69 377.84 34.83 o
2 5 4 1851.42 1751.40 110.39 o
3 5 4 3.10 14.72 10.29 o
0 6 4 15153.19 16952.01 574.13 o
1 6 4 207.46 181.07 24.03 o
2 6 4 13680.31 15450.81 229.90 o
3 6 4 195.06 159.64 22.44 o
4 6 4 1665.38 1672.27 108.85 o
1 7 4 425.64 335.52 53.90 o
2 7 4 1784.87 1644.48 184.98 o
3 7 4 1559.94 1634.42 91.98 o
0 8 4 1371.54 1483.44 94.36 o
1 8 4 635.80 528.21 72.18 o