#------------------------------------------------------------------------------
#$Date: 2016-04-03 01:35:00 +0300 (Sun, 03 Apr 2016) $
#$Revision: 181072 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/52/2215222.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_2215222_Fobs
loop_
_publ_author_name
'Bailey, Andrew S.'
'Gregory, Duncan H.'
'Hubberstey, Peter'
'Wilson, Claire'
_publ_section_title
;
 Crystal growth and redetermination of strontium nitride iodide,
 Sr~2~NI
;
_journal_coeditor_code           MG2033
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i177
_journal_volume                  63
_journal_year                    2007
_space_group_IT_number           166
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                120.000
_cell_length_a                   4.0049
_cell_length_b                   4.0049
_cell_length_c                   23.0550
_exptl_crystal_F_000             408.00
_reflns_d_resolution_high        0.8456
_cod_data_source_file            mg2033Isup2.hkl
_cod_data_source_block           I
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     '    sr2nit in R-3m'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            274.80
_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, -y, -z'
'-x, -x+y, -z'
'y, x, -z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x-y+2/3, -y+1/3, -z+1/3'
'-x+2/3, -x+y+1/3, -z+1/3'
'y+2/3, x+1/3, -z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'x-y+1/3, -y+2/3, -z+2/3'
'-x+1/3, -x+y+2/3, -z+2/3'
'y+1/3, x+2/3, -z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+y, y, z'
'x, x-y, z'
'-y, -x, z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+y+2/3, y+1/3, z+1/3'
'x+2/3, x-y+1/3, z+1/3'
'-y+2/3, -x+1/3, z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-x+y+1/3, y+2/3, z+2/3'
'x+1/3, x-y+2/3, z+2/3'
'-y+1/3, -x+2/3, z+2/3'
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 2 0 74712.11 79534.93 1626.73 o
0 3 0 35699.31 38695.45 722.26 o
-2 4 0 27133.05 26251.09 545.85 o
-1 1 1 4011.80 4618.44 78.50 o
-1 1 1 17862.30 19594.48 426.47 o
-1 1 1 17988.73 13826.68 607.97 o
0 2 1 2481.38 2850.22 59.41 o
0 2 1 11048.18 12006.92 209.26 o
-2 3 1 7861.91 7825.61 95.20 o
-2 3 1 1765.75 1725.59 27.60 o
-2 3 1 7960.87 9543.64 357.75 o
-4 4 1 784.70 544.34 39.13 o
-4 4 1 3493.84 4088.02 207.35 o
-4 4 1 3569.67 3501.37 111.75 o
-1 4 1 4478.30 4498.58 75.96 o
-1 4 1 1005.81 934.06 26.64 o
-1 4 1 4561.39 4559.42 193.43 o
0 1 2 562.91 792.65 15.67 o
0 1 2 126.43 178.64 8.35 o
-2 2 2 117.83 149.45 12.65 o
-2 2 2 524.64 666.66 19.17 o
-1 3 2 98.96 88.60 8.75 o
-1 3 2 440.63 503.62 14.71 o
-1 3 2 2206.38 2415.40 110.71 o
-3 4 2 83.09 127.89 16.30 o
-3 4 2 369.97 347.41 18.69 o
-3 4 2 1375.78 1244.64 85.34 o
0 4 2 1122.31 1737.92 110.55 o
0 4 2 75.83 82.24 31.50 o
0 4 2 337.61 274.63 33.25 o
-1 2 3 784.90 697.92 11.45 o
-3 3 3 450.71 446.19 20.92 o
0 3 3 450.71 502.10 22.51 o
-2 4 3 323.65 313.77 15.19 o
-1 1 4 14647.08 16179.17 267.79 o
-1 1 4 65215.25 74774.99 1382.24 o
-1 1 4 75515.97 45624.54 1986.70 o
0 2 4 8671.93 8135.08 148.01 o
0 2 4 38611.25 42580.82 728.30 o
-2 3 4 26762.46 28072.60 388.93 o
-2 3 4 6010.74 6078.94 92.42 o
-2 3 4 31457.23 32875.24 722.50 o
-4 4 4 2692.88 2764.16 77.55 o
-4 4 4 11989.86 12238.85 448.98 o
-4 4 4 14160.46 12389.96 465.36 o
-1 4 4 17996.78 18698.28 445.95 o
-1 4 4 15251.16 16221.40 266.60 o
-1 4 4 3425.35 3149.43 92.10 o
0 1 5 45863.30 47056.25 773.16 o
0 1 5 10300.71 11786.93 220.55 o
-2 2 5 29198.02 29520.69 487.23 o
-2 2 5 6557.76 6613.57 129.48 o
-1 3 5 20903.15 23050.99 330.79 o
-1 3 5 26913.89 27738.23 996.02 o
-1 3 5 4694.76 4627.11 68.88 o
-3 4 5 15650.04 15752.62 410.80 o
-3 4 5 2745.62 2879.17 56.55 o
-3 4 5 12224.69 12785.49 468.54 o
0 4 5 9664.46 10369.14 303.27 o
0 4 5 12357.33 12949.33 485.56 o
0 4 5 2170.60 1904.47 86.69 o
0 0 6 2528.74 1587.36 77.71 o
-1 2 6 1119.70 1094.16 16.62 o
-3 3 6 459.32 482.14 22.03 o
0 3 6 459.32 553.72 25.85 o
-2 4 6 309.81 356.16 16.46 o
-1 1 7 1603.41 1912.90 38.73 o
-1 1 7 360.12 386.30 17.42 o
-1 1 7 6699.19 8143.35 372.22 o
0 2 7 210.40 244.01 11.93 o
0 2 7 4156.71 3958.54 125.03 o
0 2 7 936.79 1163.44 41.91 o
-2 3 7 152.10 150.00 18.61 o
-2 3 7 677.23 652.98 24.42 o
-2 3 7 2953.25 1912.90 126.86 o
-1 4 7 1779.54 1592.53 58.70 o
-1 4 7 481.47 441.50 25.93 o
-1 4 7 108.14 132.19 31.50 o
0 1 8 5095.78 5469.78 104.83 o
0 1 8 22688.65 25231.29 551.58 o
0 1 8 23048.77 20736.53 748.74 o
-2 2 8 3219.92 3440.53 97.27 o
-2 2 8 14336.51 16657.49 312.97 o
-2 2 8 14546.91 10190.90 478.08 o
-1 3 8 10285.95 10047.10 268.27 o
-1 3 8 10133.85 10829.33 192.24 o
-1 3 8 2276.02 2331.57 58.14 o
-3 4 8 1298.07 1222.06 40.72 o
-3 4 8 5887.71 5705.84 116.84 o
-3 4 8 5779.57 6571.26 197.88 o
0 0 9 74786.95 53113.55 2311.92 o
-1 2 9 48237.93 50872.10 667.54 o
-3 3 9 26304.60 27160.49 689.73 o
0 3 9 26304.57 27161.05 511.97 o
-2 4 9 20500.51 21727.53 332.69 o
-1 1 10 12858.56 13747.79 301.36 o
-1 1 10 2887.98 3144.73 121.93 o
-1 1 10 13263.02 9067.23 414.54 o
0 2 10 8419.61 8838.96 231.29 o
0 2 10 8687.26 8914.36 258.49 o
0 2 10 1891.01 2098.05 68.16 o
-1 4 10 3576.06 4094.30 100.53 o
-1 4 10 769.83 818.65 79.77 o
-1 4 10 3427.60 3877.57 94.41 o
0 1 11 404.45 371.11 21.63 o
0 1 11 1800.80 1983.52 55.59 o
0 1 11 4688.78 4797.47 118.35 o
-2 2 11 1191.69 1244.96 44.06 o
-2 2 11 267.65 244.65 25.13 o
-2 2 11 3082.70 3018.67 101.80 o
-3 4 11 1430.86 1249.73 44.46 o
-3 4 11 661.03 563.74 53.13 o
-3 4 11 148.47 184.60 24.66 o
0 0 12 3511.10 3009.76 91.54 o
-1 2 12 2219.26 2163.83 36.75 o
-3 3 12 1076.19 887.21 50.90 o
0 3 12 1076.19 1196.13 37.54 o
-2 4 12 788.28 917.36 33.40 o
-1 1 13 37859.21 36349.80 1001.66 o
-1 1 13 31906.66 21713.77 962.85 o
-1 1 13 7166.11 5250.66 192.55 o
0 2 13 27217.96 26655.13 743.97 o
0 2 13 5160.47 5099.39 149.37 o
0 2 13 22976.67 23502.60 598.02 o
-2 3 13 17392.38 20381.80 407.94 o
-2 3 13 3906.26 3805.35 89.56 o
-2 3 13 17392.38 10286.58 477.05 o
-1 4 13 10731.30 12392.19 256.34 o
-1 4 13 10731.30 11090.04 241.31 o
-1 4 13 2410.21 2968.72 133.38 o
0 1 14 33669.50 30823.79 859.30 o
0 1 14 5952.55 9073.27 416.76 o
-2 2 14 4241.29 4223.23 119.14 o
-2 2 14 24044.57 25382.17 715.97 o
-2 2 14 18884.11 20068.75 716.69 o
-2 3 16 9549.59 1338.81 78.50 o
-2 3 16 183.13 210.61 33.17 o
-2 3 16 41.13 21.63 38.49 o
-2 2 17 7665.25 7693.18 236.06 o
-1 3 17 5955.79 5581.21 127.49 o
-1 3 17 1328.41 1322.75 57.90 o
-1 3 17 5914.66 6802.55 264.53 o
0 0 18 37712.54 37031.02 1023.93 o
-1 2 18 28012.03 27030.85 489.46 o
0 3 18 17000.19 17792.22 402.05 o
-1 1 19 3180.00 3141.95 173.39 o
0 2 19 2518.36 2273.35 93.85 o
-2 3 19 1953.62 2194.45 92.18 o
-2 3 19 1849.29 1666.26 60.53 o
0 1 20 1298.57 1564.61 69.12 o
0 1 20 131.24 98.62 49.71 o
-2 2 20 1061.80 1181.73 122.64 o
-1 3 20 879.87 829.87 47.01 o
-1 3 20 104.33 175.61 48.04 o
0 0 21 1183.72 1334.44 86.30 o
-1 2 21 880.49 1002.70 33.96 o
-1 1 22 17107.49 17084.52 488.03 o
-1 1 22 3842.27 5606.90 272.09 o
0 2 22 14876.37 14008.02 397.20 o
-2 2 23 13667.89 12633.50 596.04 o
-1 2 24 45.28 101.25 29.19 o
-1 1 25 230.02 179.51 37.62 o
-1 1 25 51.66 180.46 54.32 o
0 1 26 1302.16 2453.18 146.11 o
0 1 26 5797.77 5120.54 256.58 o