#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/73/2017324.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_2017324_Fobs
loop_
_publ_author_name
'Rauscher, Japheth F.'
'Condron, Cathie L.'
'Beault, Tanya'
'Kauzlarich, Susan M.'
'Jensen, Newell'
'Klavins, Peter'
'MaQuilon, Samuel'
'Fisk, Zachary'
'Olmstead, Marilyn M.'
_publ_section_title
;
Flux growth and structure of two compounds with the EuIn~2~P~2~
structure type, AIn~2~P~2~ (A = Ca and Sr), and a new
structure type, BaIn~2~P~2~
;
_journal_coeditor_code FA3198
_journal_issue 10
_journal_name_full 'Acta Crystallographica Section C'
_journal_page_first i69
_journal_page_last i73
_journal_volume 65
_journal_year 2009
_space_group_IT_number 194
_symmetry_space_group_name_Hall '-P 6c 2c'
_symmetry_space_group_name_H-M 'P 63/m m c'
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 120.000
_cell_length_a 4.0945
_cell_length_b 4.0945
_cell_length_c 17.8120
_exptl_crystal_F_000 332.00
_reflns_d_resolution_high 0.7004
_[local]_cod_data_source_file fa3198SrIn2P2sup3.hkl
_[local]_cod_data_source_block SrIn2P2
#BEGIN Tags that were not found in dictionaries:
_shelx_title SrIn2P2
_shelx_refln_list_code 4
_shelx_f_calc_maximum 231.00
_shelx_f_squared_multiplier 1.000
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'-y, -x, -z+1/2'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -z-1/2'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'y, x, z-1/2'
'x-y, -y, z-1/2'
'-x, -x+y, 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
0 1 0 2155.67 2336.32 25.41 o
-1 2 0 53360.86 50983.20 526.86 o
0 2 0 1229.44 1159.87 19.56 o
-1 3 0 878.91 836.28 13.74 o
0 3 0 28018.85 27010.98 215.66 o
-2 4 0 22246.49 21153.40 193.61 o
-1 4 0 523.33 502.92 17.89 o
0 4 0 427.03 488.28 31.11 o
-2 5 0 360.24 377.03 22.31 o
-1 5 0 12865.20 12693.00 124.18 o
0 5 0 276.49 306.21 33.91 o
0 1 1 10461.07 11228.84 60.19 o
0 2 1 6723.12 6926.38 43.80 o
-1 3 1 4731.76 4730.29 25.25 o
0 3 1 0.00 3.84 6.51 o
-1 4 1 2802.65 2763.10 26.77 o
0 4 1 2299.24 2287.58 47.55 o
-2 5 1 1942.57 2063.08 29.68 o
-1 5 1 0.00 -10.00 10.00 o
0 5 1 1470.92 1549.09 42.75 o
0 0 2 586.00 576.00 12.26 o
0 1 2 10528.77 11401.37 57.68 o
-1 2 2 405.88 418.17 7.79 o
0 2 2 6673.72 6692.44 41.32 o
-1 3 2 4815.68 4697.94 26.10 o
0 3 2 190.17 202.85 10.15 o
-2 4 2 140.12 157.30 12.07 o
-1 4 2 3005.62 2986.50 28.14 o
0 4 2 2488.47 2482.99 41.52 o
-2 5 2 2096.32 2104.23 30.23 o
-1 5 2 85.61 56.78 11.70 o
0 5 2 1538.11 1535.26 45.08 o
0 1 3 2475.82 2592.67 18.05 o
0 2 3 1465.97 1424.50 13.99 o
-1 3 3 1092.10 1046.74 11.32 o
0 3 3 0.00 -2.46 6.35 o
-1 4 3 704.36 720.11 15.48 o
0 4 3 581.41 594.49 23.17 o
-2 5 3 485.24 469.34 17.76 o
-1 5 3 0.00 -10.90 10.90 o
0 5 3 346.76 274.91 60.81 o
0 0 4 2265.08 2306.28 37.72 o
0 1 4 11468.10 12176.98 64.15 o
-1 2 4 1099.32 1043.78 12.53 o
0 2 4 7361.27 7160.22 44.03 o
-1 3 4 5446.03 5394.67 29.64 o
0 3 4 613.37 683.58 16.21 o
-2 4 4 488.23 498.50 18.69 o
-1 4 4 3491.77 3385.63 30.07 o
0 4 4 2898.59 2866.01 45.57 o
-2 5 4 2437.48 2384.89 32.41 o
-1 5 4 285.67 287.75 16.42 o
0 5 4 1768.96 1859.03 63.69 o
0 1 5 8357.71 8578.84 47.43 o
0 2 5 5535.70 5662.41 37.71 o
-1 3 5 4014.22 3955.18 24.53 o
0 3 5 0.00 -6.84 6.84 o
-1 4 5 2474.83 2439.83 25.31 o
0 4 5 2050.73 2109.77 38.55 o
-2 5 5 1741.30 1809.49 30.24 o
-1 5 5 0.00 -11.17 11.17 o
0 0 6 36749.54 35224.01 638.29 o
0 1 6 63.46 58.44 3.89 o
-1 2 6 23825.24 23929.79 117.06 o
0 2 6 45.67 33.96 5.00 o
-1 3 6 31.05 18.22 4.83 o
0 3 6 13151.16 12908.05 88.71 o
-2 4 6 10542.98 10719.58 93.35 o
-1 4 6 19.06 6.81 7.15 o
0 4 6 17.44 6.56 12.06 o
-2 5 6 17.00 -10.71 10.71 o
-1 5 6 6325.41 6335.02 59.15 o
0 1 7 22955.53 23191.44 115.20 o
0 2 7 15832.99 15823.93 86.27 o
-1 3 7 11950.02 11755.23 54.30 o
0 3 7 0.00 -7.34 7.34 o
-1 4 7 7697.37 7625.47 52.32 o
0 4 7 6416.01 6398.59 73.71 o
-2 5 7 5440.25 5460.20 55.04 o
-1 5 7 0.00 -12.01 12.01 o
0 0 8 731.08 724.16 24.43 o
0 1 8 7765.54 7871.61 47.63 o
-1 2 8 489.13 500.63 10.18 o
0 2 8 5471.23 5413.95 38.84 o
-1 3 8 4159.10 4094.29 28.32 o
0 3 8 230.40 205.50 12.14 o
-2 4 8 177.56 158.68 15.33 o
-1 4 8 2732.30 2686.85 29.47 o
0 4 8 2297.39 2262.58 43.92 o
-2 5 8 1960.20 1981.58 32.21 o
-1 5 8 125.26 102.40 15.58 o
0 1 9 1083.62 1045.92 13.73 o
0 2 9 770.48 768.54 15.13 o
-1 3 9 583.97 574.29 11.71 o
0 3 9 0.00 -8.57 8.57 o
-1 4 9 381.25 398.11 13.88 o
0 4 9 321.95 310.04 21.20 o
-2 5 9 277.28 242.54 18.92 o
-1 5 9 0.00 -13.62 13.62 o
0 0 10 3269.27 2994.46 58.59 o
0 1 10 1807.00 1809.96 18.75 o
-1 2 10 2419.51 2352.17 24.09 o
0 2 10 1330.40 1273.10 18.97 o
-1 3 10 1045.70 1066.86 15.73 o
0 3 10 1594.68 1548.95 27.63 o
-2 4 10 1326.10 1306.51 32.42 o
-1 4 10 716.49 772.61 18.47 o
0 4 10 608.79 596.23 27.56 o
-2 5 10 522.23 507.81 19.58 o
-1 5 10 777.82 753.14 37.26 o
0 1 11 7788.73 7848.45 50.93 o
0 2 11 5888.07 5877.96 48.35 o
-1 3 11 4660.32 4690.86 33.73 o
0 3 11 0.00 -9.56 9.56 o
-1 4 11 3160.56 3280.40 35.93 o
0 4 11 2673.26 2732.12 52.56 o
-2 5 11 2289.36 2342.76 37.53 o
0 0 12 20534.82 20833.27 264.52 o
0 1 12 39.12 34.91 6.22 o
-1 2 12 15281.37 15201.31 99.79 o
0 2 12 28.13 30.42 7.66 o
-1 3 12 22.23 16.64 6.54 o
0 3 12 9764.94 9548.63 91.26 o
-2 4 12 8153.24 8266.68 84.64 o
-1 4 12 18.23 -2.93 9.58 o
0 4 12 17.95 -7.80 17.42 o
-2 5 12 18.22 -13.67 13.67 o
0 1 13 6733.70 6694.53 51.15 o
0 2 13 5137.77 5162.51 48.36 o
-1 3 13 4101.42 4071.74 33.48 o
0 3 13 0.00 -10.85 10.85 o
-1 4 13 2874.22 2951.99 35.23 o
0 4 13 2484.78 2531.49 52.45 o
0 0 14 6769.72 6569.23 137.82 o
0 1 14 9452.62 9204.27 67.33 o
-1 2 14 5235.81 5380.12 51.91 o
0 2 14 7511.14 7488.47 62.94 o
-1 3 14 6145.99 5958.43 44.40 o
0 3 14 3459.25 3467.43 51.24 o
-2 4 14 2918.78 2957.39 52.31 o
-1 4 14 4337.21 4334.29 47.94 o
0 4 14 3706.56 3700.25 65.51 o
0 1 15 783.73 805.62 20.39 o
0 2 15 610.51 640.29 21.34 o
-1 3 15 499.11 515.68 14.66 o
0 3 15 0.00 -7.53 12.79 o
-1 4 15 368.88 367.35 17.96 o
0 4 15 327.44 252.10 31.19 o
0 0 16 1713.06 1647.06 66.28 o
0 1 16 1120.99 1175.81 25.81 o
-1 2 16 1392.34 1374.67 27.80 o
0 2 16 923.77 950.20 27.13 o
-1 3 16 772.96 819.12 19.07 o
0 3 16 974.91 1012.28 33.60 o
-2 4 16 828.68 910.95 35.90 o
-1 4 16 553.84 572.05 22.91 o
0 1 17 248.34 227.11 14.99 o
0 2 17 200.84 192.44 17.04 o
-1 3 17 170.39 127.15 12.00 o
0 3 17 0.00 -15.11 15.11 o
-1 4 17 134.48 108.57 16.79 o
0 0 18 16322.65 15657.22 273.65 o
0 1 18 193.30 189.65 16.06 o
-1 2 18 13439.57 13252.53 113.98 o
0 2 18 159.95 157.84 19.30 o
-1 3 18 137.40 101.56 13.32 o
0 3 18 9575.02 9578.38 119.20 o
-2 4 18 8219.51 8386.29 115.61 o
0 1 19 3985.76 3936.74 52.29 o
0 2 19 3341.65 3355.66 57.22 o
-1 3 19 2862.81 2890.25 41.22 o
0 3 19 0.00 -18.97 18.97 o
0 0 20 1449.33 1437.79 77.51 o
0 1 20 3963.63 3921.20 53.49 o
-1 2 20 1225.74 1346.51 45.83 o
0 2 20 3352.80 3382.60 57.04 o
-1 3 20 2873.17 2931.41 43.81 o
0 3 20 953.93 1020.86 42.34 o
0 1 21 3896.81 3880.73 56.46 o
0 2 21 3309.13 3239.29 56.88 o
-1 3 21 2844.12 2989.78 44.67 o
0 0 22 1130.34 1076.63 123.35 o
0 1 22 600.47 596.34 26.42 o
-1 2 22 972.97 989.75 36.64 o
0 2 22 504.93 504.69 29.63 o
0 1 23 151.52 119.27 19.56 o
0 2 23 131.80 102.00 28.00 o
0 0 24 3210.75 3107.94 141.15 o
0 1 24 95.41 86.71 23.82 o