#------------------------------------------------------------------------------
#$Date: 2012-09-11 12:26:43 +0300 (Tue, 11 Sep 2012) $
#$Revision: 66590 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/40/2234031.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_2234031_Fobs
loop_
_publ_author_name
'Yu, Jaemin'
'Yun, Hoseop'
_publ_section_title
;
Ti insertion in the MTe~5~ (M = Zr, Hf) structure type:
Hf~0.78~Ti~0.22~Te~5~
;
_journal_coeditor_code WM2588
_journal_issue 3
_journal_name_full 'Acta Crystallographica Section E'
_journal_page_first i19
_journal_volume 68
_journal_year 2012
_space_group_IT_number 63
_symmetry_space_group_name_Hall '-C 2c 2'
_symmetry_space_group_name_H-M 'C m c m'
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_cell_length_a 3.9595
_cell_length_b 14.4350
_cell_length_c 13.7062
_exptl_crystal_F_000 1284.00
_reflns_d_resolution_high 0.7702
_[local]_cod_data_source_file wm2588Isup2.hkl
_[local]_cod_data_source_block I
#BEGIN Tags that were not found in dictionaries:
_shelx_title
' R-105 YJM Hf-Ti-Te/RbCl'
_shelx_refln_list_code 4
_shelx_f_calc_maximum 886.04
_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+1/2'
'x, -y, -z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z-1/2'
'-x, y, z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z-1/2'
'-x+1/2, y+1/2, z'
'x+1/2, -y+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
2 0 0 785062.75 715778.81 37188.85 o
4 0 0 256125.63 266199.59 15194.87 o
1 1 0 54794.20 55898.00 1172.09 o
3 1 0 17080.64 17207.29 419.98 o
5 1 0 3761.66 4999.88 1153.84 o
2 2 0 65347.34 64064.54 1379.18 o
4 2 0 23673.89 23968.63 934.31 o
1 3 0 44295.88 44901.18 1677.28 o
3 3 0 20776.16 20729.47 589.54 o
5 3 0 7904.13 8908.87 503.56 o
0 4 0 1.80 322.71 179.03 o
2 4 0 0.40 179.41 73.38 o
4 4 0 4.80 233.51 109.89 o
1 5 0 17068.51 16875.43 540.26 o
3 5 0 8779.25 8548.93 306.26 o
0 6 0 251.91 458.05 171.15 o
2 6 0 412.69 614.03 102.78 o
4 6 0 572.99 418.33 106.42 o
1 7 0 313763.75 313606.75 12702.79 o
3 7 0 138255.31 134056.38 4327.97 o
0 8 0 336418.47 355182.47 21279.33 o
2 8 0 223275.39 229080.38 10312.53 o
4 8 0 86348.99 84182.79 4548.84 o
1 9 0 45109.01 42233.46 1501.71 o
3 9 0 23560.09 22907.33 1062.22 o
0 10 0 18893.73 21329.06 1810.33 o
2 10 0 13316.15 13242.72 775.22 o
4 10 0 5723.19 5981.81 569.41 o
1 11 0 36982.98 36570.54 1623.90 o
3 11 0 20791.64 21945.90 1249.67 o
0 12 0 1909.29 2460.31 481.69 o
2 12 0 1440.84 1463.74 266.44 o
1 13 0 24701.02 26906.27 1248.06 o
3 13 0 13854.66 13736.75 1156.23 o
0 14 0 36758.66 43281.07 2717.15 o
2 14 0 25580.57 25129.09 1971.64 o
1 15 0 72315.96 83375.85 3974.78 o
3 15 0 40480.64 40996.72 4304.29 o
0 16 0 2998.05 3881.00 929.63 o
2 16 0 2400.60 2948.22 466.36 o
1 17 0 16128.96 18924.14 1296.35 o
0 18 0 164.18 72.01 248.23 o
1 1 1 3698.14 3883.22 118.51 o
3 1 1 2310.18 2444.33 92.69 o
5 1 1 1100.83 1022.20 237.40 o
0 2 1 26611.91 25898.32 564.54 o
2 2 1 15136.10 14656.93 237.77 o
4 2 1 5383.15 5553.29 203.04 o
1 3 1 193632.73 206243.86 4763.95 o
3 3 1 75615.33 76413.97 1472.12 o
5 3 1 22018.93 23806.89 771.91 o
0 4 1 106548.41 95125.41 2894.39 o
2 4 1 54193.50 54380.39 1076.84 o
4 4 1 15329.19 15628.07 354.92 o
1 5 1 10589.54 10214.70 249.00 o
3 5 1 4538.22 4586.83 147.57 o
0 6 1 19341.80 16842.70 633.64 o
2 6 1 12849.40 13809.19 437.09 o
4 6 1 5315.66 5809.25 186.79 o
1 7 1 5182.60 5156.52 229.33 o
3 7 1 2993.84 2982.30 164.31 o
0 8 1 10682.30 9946.33 489.46 o
2 8 1 7059.00 7377.62 300.40 o
4 8 1 2702.84 3078.08 157.33 o
1 9 1 5916.48 6599.79 392.90 o
3 9 1 3747.41 3895.41 219.55 o
0 10 1 65592.87 68627.84 2497.12 o
2 10 1 45439.59 44394.89 1476.80 o
4 10 1 18563.00 19557.63 1006.62 o
1 11 1 135754.48 135403.83 3800.17 o
3 11 1 70237.16 70935.64 2771.65 o
0 12 1 1178.85 1707.17 341.76 o
2 12 1 1118.73 1330.78 203.11 o
1 13 1 22.14 167.33 117.95 o
3 13 1 20.55 70.28 89.83 o
0 14 1 18344.18 21667.10 1241.32 o
2 14 1 14004.00 14030.09 691.91 o
1 15 1 15113.93 16503.28 762.61 o
3 15 1 9425.74 9343.85 679.78 o
0 16 1 4828.46 5889.88 600.09 o
2 16 1 3586.34 4368.84 426.34 o
1 17 1 999.74 1339.62 291.08 o
0 18 1 49582.19 58340.01 3122.81 o
2 0 2 45824.27 43726.19 957.52 o
4 0 2 18014.94 18853.95 578.71 o
1 1 2 18586.31 18868.95 258.16 o
3 1 2 8125.78 8171.91 174.93 o
5 1 2 2902.66 3412.61 372.35 o
0 2 2 3123.52 3368.45 170.93 o
2 2 2 933.76 1208.03 64.93 o
4 2 2 90.13 317.50 77.94 o
1 3 2 283810.41 291609.22 8649.94 o
3 3 2 120016.02 119493.79 2229.02 o
5 3 2 38834.98 41967.32 1717.34 o
0 4 2 61744.05 61091.72 1813.73 o
2 4 2 35484.71 35278.90 622.36 o
4 4 2 12194.20 12475.06 273.88 o
1 5 2 226277.58 219434.14 5417.31 o
3 5 2 101252.12 98789.03 1916.86 o
0 6 2 49953.38 45661.59 1490.82 o
2 6 2 33356.86 32462.67 691.17 o
4 6 2 14041.09 14448.24 344.05 o
1 7 2 3840.55 4465.88 319.94 o
3 7 2 1864.61 2139.95 139.44 o
0 8 2 45088.14 42041.60 1496.73 o
2 8 2 31393.97 30720.51 851.43 o
4 8 2 13700.78 14031.38 440.22 o
1 9 2 604.28 842.26 133.04 o
3 9 2 537.68 573.07 107.67 o
0 10 2 17450.11 17968.28 887.60 o
2 10 2 11526.29 10869.35 390.13 o
4 10 2 4043.99 4403.06 264.31 o
1 11 2 11717.44 12031.32 507.16 o
3 11 2 7126.86 6877.35 329.65 o
0 12 2 73837.70 80344.58 3270.31 o
2 12 2 52864.14 51075.08 1737.23 o
1 13 2 9177.39 9675.00 485.29 o
3 13 2 5421.47 5407.90 332.90 o
0 14 2 24848.39 28102.42 1531.59 o
2 14 2 18920.93 19111.46 974.34 o
1 15 2 1382.02 2002.40 266.62 o
3 15 2 793.39 717.42 204.76 o
0 16 2 14706.25 17218.93 1049.17 o
2 16 2 11388.09 12819.40 849.72 o
1 17 2 596.01 1036.85 273.01 o
0 18 2 26.21 137.55 209.97 o
1 1 3 45305.36 44235.52 1123.19 o
3 1 3 15130.85 15561.82 316.16 o
5 1 3 3498.10 8905.53 4173.24 o
0 2 3 5718.15 5988.17 199.21 o
2 2 3 3963.78 4385.43 120.24 o
4 2 3 1729.89 2135.84 101.79 o
1 3 3 53575.17 52283.05 1838.73 o
3 3 3 20158.89 20554.63 349.81 o
5 3 3 5168.57 5556.12 586.15 o
0 4 3 183871.09 196241.02 6573.07 o
2 4 3 112154.90 110747.64 2276.54 o
4 4 3 40526.11 40737.03 841.33 o
1 5 3 1840.05 2046.26 121.40 o
3 5 3 680.92 811.15 66.06 o
0 6 3 141253.06 142029.83 4793.51 o
2 6 3 91115.46 89735.53 2219.81 o
4 6 3 34551.04 35225.16 935.96 o
1 7 3 106.51 579.21 137.60 o
3 7 3 140.24 231.53 69.25 o
0 8 3 79685.95 76491.09 2539.34 o
2 8 3 53049.68 50304.17 1197.78 o
4 8 3 20208.00 19459.36 657.67 o
1 9 3 5247.04 5736.85 262.56 o
3 9 3 3272.12 3812.82 237.40 o
0 10 3 23233.10 23513.93 1054.91 o
2 10 3 15317.99 15187.86 492.15 o
4 10 3 5306.44 5433.15 423.30 o
1 11 3 8772.43 9175.23 415.82 o
3 11 3 3974.45 3952.63 260.75 o
0 12 3 32310.97 33397.60 1441.19 o
2 12 3 24098.98 23936.88 1144.19 o
1 13 3 15684.54 16555.59 654.48 o
3 13 3 8792.97 9105.27 519.69 o
0 14 3 43653.20 50360.07 2180.10 o
2 14 3 32880.70 34577.21 1438.00 o
1 15 3 38335.14 41049.94 1440.40 o
0 16 3 8076.70 9338.59 843.48 o
2 16 3 6091.93 7235.97 554.65 o
1 17 3 43947.91 51759.85 1832.21 o
0 18 3 1352.63 1469.71 384.24 o
0 0 4 6839.29 6948.83 293.78 o
2 0 4 5675.71 5775.48 235.48 o
4 0 4 3441.50 3592.56 247.17 o
1 1 4 156555.36 157156.47 4618.90 o
3 1 4 65111.55 63538.30 1290.30 o
5 1 4 19867.38 20412.01 1477.81 o
0 2 4 138871.52 151065.05 3965.14 o
2 2 4 83318.44 83653.30 1394.88 o
4 2 4 30296.08 31188.42 645.36 o
1 3 4 84350.49 81674.48 2340.47 o
3 3 4 39995.36 40062.82 723.18 o
0 4 4 3034.83 3287.36 179.20 o
2 4 4 1957.35 2071.43 98.44 o
4 4 4 803.06 948.27 98.59 o
1 5 4 9786.27 9248.48 292.95 o
3 5 4 5722.07 5800.98 137.94 o
0 6 4 229946.13 239577.83 8921.83 o
2 6 4 150606.42 146020.05 3575.88 o
4 6 4 57940.34 57556.71 1529.02 o
1 7 4 35248.80 32124.64 837.71 o
3 7 4 16359.15 15695.23 383.98 o
0 8 4 340.83 402.89 139.71 o
2 8 4 428.55 484.61 88.43 o
4 8 4 549.92 463.10 123.55 o
1 9 4 80040.59 76426.81 1986.78 o
3 9 4 41279.77 38369.70 949.88 o
0 10 4 1810.92 1951.66 255.91 o
2 10 4 1371.68 1442.53 142.77 o
4 10 4 700.50 864.74 168.81 o
1 11 4 32998.29 32974.41 946.04 o
3 11 4 18845.37 18534.08 658.11 o
0 12 4 1157.66 1228.14 289.78 o
2 12 4 937.31 896.34 171.28 o
1 13 4 6180.09 6387.01 382.47 o
3 13 4 2906.74 3444.18 303.24 o
0 14 4 57739.13 61153.32 2627.80 o
2 14 4 43273.54 43744.13 2672.40 o
1 15 4 3206.44 3970.18 369.79 o
0 16 4 717.91 1401.15 424.92 o
2 16 4 464.43 819.50 225.77 o
1 17 4 5360.21 5980.64 505.58 o
0 18 4 946.81 1022.40 339.66 o
1 1 5 186164.89 187187.98 4714.52 o
3 1 5 81635.59 76271.01 1598.17 o
0 2 5 144116.11 160452.44 4960.98 o
2 2 5 83103.31 81251.10 2612.30 o
4 2 5 26281.90 26047.43 662.79 o
1 3 5 325.19 514.66 35.99 o
3 3 5 55.08 109.94 45.30 o
0 4 5 16484.73 16261.30 471.01 o
2 4 5 11207.64 10918.07 253.04 o
4 4 5 4711.36 4733.87 208.42 o
1 5 5 107349.31 104310.16 2288.38 o
3 5 5 47276.58 46161.24 771.18 o
0 6 5 52263.66 52333.86 1537.74 o
2 6 5 32464.21 31128.46 694.09 o
4 6 5 10323.59 10727.71 408.33 o
1 7 5 10961.79 10432.23 285.73 o
3 7 5 6044.29 5807.72 156.88 o
0 8 5 32947.02 32782.09 1273.01 o
2 8 5 21871.77 19996.03 523.16 o
4 8 5 7953.04 7965.56 426.16 o
1 9 5 179721.23 179766.84 4901.97 o
3 9 5 92911.83 86154.03 2031.73 o
0 10 5 4532.57 4811.81 389.81 o
2 10 5 2849.33 2795.67 215.23 o
4 10 5 829.84 1027.48 208.05 o
1 11 5 9202.81 9411.52 396.11 o
3 11 5 5457.14 5335.92 258.74 o
0 12 5 90779.91 89987.56 3990.58 o
2 12 5 66766.38 64112.68 2574.41 o
1 13 5 44179.45 44534.52 1403.71 o
3 13 5 23591.39 20312.71 1474.69 o
0 14 5 6441.39 7038.58 580.61 o
2 14 5 5125.62 5332.40 341.45 o
1 15 5 502.58 565.46 190.83 o
0 16 5 21469.90 23289.71 1259.64 o
2 16 5 16107.05 17974.93 2254.24 o
1 17 5 39775.29 44189.27 1982.87 o
0 0 6 115612.84 122780.98 4965.63 o
2 0 6 76309.52 74349.64 2869.90 o
4 0 6 31320.68 30265.28 1641.66 o
1 1 6 84719.32 86512.01 1705.07 o
3 1 6 38504.19 35937.36 901.94 o
0 2 6 304591.69 343017.81 13221.56 o
2 2 6 193800.77 192542.53 5441.87 o
4 2 6 71630.18 68184.41 1976.97 o
1 3 6 10036.20 10206.46 274.61 o
3 3 6 6096.57 6462.44 175.11 o
0 4 6 4462.04 4827.97 169.64 o
2 4 6 2721.00 2898.75 89.58 o
4 4 6 837.40 1054.93 321.42 o
1 5 6 11272.14 11024.38 240.63 o
3 5 6 4050.55 4131.99 137.50 o
0 6 6 179009.95 175468.89 6072.20 o
2 6 6 121576.06 115315.20 2714.00 o
4 6 6 48865.23 48124.79 1406.49 o
1 7 6 337.12 860.23 144.00 o
3 7 6 169.05 288.32 65.74 o
0 8 6 10413.55 10919.51 902.45 o
2 8 6 8049.99 7145.55 203.46 o
4 8 6 4391.29 4465.08 333.61 o
1 9 6 156190.50 153036.97 3793.42 o
3 9 6 81619.20 77983.64 1871.27 o
0 10 6 35619.50 34333.00 1338.94 o
2 10 6 25493.63 23880.86 731.91 o
1 11 6 42276.98 41267.23 1425.55 o
3 11 6 24315.34 21835.27 993.45 o
0 12 6 9485.23 9225.02 575.00 o
2 12 6 6558.33 6331.86 339.55 o
1 13 6 7898.02 7736.65 394.59 o
3 13 6 3902.87 3269.55 262.62 o
0 14 6 13942.92 13285.95 949.22 o
2 14 6 10769.73 10189.49 488.74 o
1 15 6 104.32 215.66 122.26 o
0 16 6 7689.84 9221.26 969.99 o
2 16 6 5566.11 5745.05 389.93 o
1 17 6 25547.39 27559.36 1261.84 o
1 1 7 131.41 343.50 30.39 o
3 1 7 167.02 416.77 71.76 o
0 2 7 483.18 1047.11 360.80 o
2 2 7 236.84 433.12 38.55 o
4 2 7 49.17 262.96 145.79 o
1 3 7 3257.16 3597.26 103.76 o
3 3 7 1256.72 1453.89 156.21 o
0 4 7 39274.88 38376.51 950.55 o
2 4 7 26976.98 26437.90 699.45 o
4 4 7 11291.47 11332.09 474.72 o
1 5 7 6949.96 6849.40 181.22 o
3 5 7 3132.18 3467.58 160.95 o
0 6 7 20162.31 19591.69 541.84 o
2 6 7 14363.03 13644.75 475.52 o
4 6 7 6445.50 6443.13 353.43 o
1 7 7 2797.73 3170.24 159.28 o
3 7 7 1808.73 1827.90 125.87 o
0 8 7 16314.67 16024.06 698.01 o
2 8 7 11456.17 11064.92 295.52 o
4 8 7 4781.38 5063.79 386.16 o
1 9 7 18975.83 18642.78 535.03 o
3 9 7 10993.31 10147.63 357.55 o
0 10 7 2977.06 3012.05 286.38 o
2 10 7 1916.56 1868.66 159.39 o
1 11 7 542.50 594.06 104.66 o
3 11 7 425.22 373.15 113.41 o
0 12 7 30633.50 28826.22 1233.22 o
2 12 7 23298.24 20928.42 836.35 o
1 13 7 37.75 142.74 96.73 o
3 13 7 38.43 264.27 117.04 o
0 14 7 16517.69 16166.76 1013.41 o
2 14 7 12872.42 11801.76 488.75 o
1 15 7 17679.24 18248.12 831.77 o
0 16 7 1025.35 901.06 291.18 o
0 0 8 13997.93 14498.61 527.24 o
2 0 8 10454.67 10591.96 652.79 o
4 0 8 5425.13 6170.12 670.58 o
1 1 8 15053.50 15466.41 246.10 o
3 1 8 7888.45 7481.97 442.68 o
0 2 8 9605.32 10398.96 353.58 o
2 2 8 5705.95 5934.35 255.34 o
4 2 8 1482.14 2650.07 540.16 o
1 3 8 197946.67 209464.53 4949.29 o
3 3 8 100238.51 99361.77 2550.79 o
0 4 8 52705.28 53241.07 1501.15 o
2 4 8 35706.66 35342.97 977.32 o
4 4 8 13943.18 14435.15 772.88 o
1 5 8 195786.78 194444.55 4439.71 o
3 5 8 100265.35 97012.30 2467.69 o
0 6 8 29201.25 28717.72 906.05 o
2 6 8 21366.37 20365.19 599.43 o
4 6 8 10110.77 10967.45 815.61 o
1 7 8 12734.90 12410.86 307.17 o
3 7 8 6630.79 6719.36 367.10 o
0 8 8 18321.72 17442.32 639.43 o
2 8 8 13810.85 13008.35 297.12 o
4 8 8 6886.30 7008.71 502.01 o
1 9 8 131.54 281.32 114.99 o
3 9 8 22.83 109.05 98.23 o
0 10 8 17899.72 17203.07 726.32 o
2 10 8 12481.92 11489.00 326.91 o
1 11 8 3431.79 3725.20 246.20 o
3 11 8 2431.42 1770.56 269.52 o
0 12 8 81165.18 77220.32 2977.46 o
2 12 8 60112.84 54177.03 2190.85 o
1 13 8 9468.70 9052.77 408.90 o
0 14 8 28676.03 28775.74 2173.09 o
2 14 8 22234.80 20622.75 980.27 o
1 15 8 7.83 187.78 107.01 o
0 16 8 12697.14 13491.66 1286.76 o
1 1 9 24554.72 25481.33 418.10 o
3 1 9 10778.57 11223.37 826.95 o
0 2 9 47035.73 49451.97 1442.54 o
2 2 9 32369.57 31582.50 856.23 o
4 2 9 13103.28 13251.07 850.82 o
1 3 9 21026.31 21972.68 422.70 o
3 3 9 10679.98 10557.70 297.69 o
0 4 9 347.67 676.80 109.04 o
2 4 9 173.89 592.49 194.82 o
4 4 9 67.28 -8.45 94.21 o
1 5 9 15097.38 14987.34 334.64 o
3 5 9 7657.32 6981.41 487.61 o
0 6 9 82813.00 82452.20 2620.35 o
2 6 9 58841.55 55330.90 1358.24 o
4 6 9 25194.13 25992.79 1611.07 o
1 7 9 737.55 785.67 76.86 o
3 7 9 599.84 499.47 140.92 o
0 8 9 55832.54 54157.72 1781.57 o
2 8 9 39762.27 37308.19 1102.41 o
1 9 9 2335.36 2496.56 146.34 o
3 9 9 873.13 731.42 161.97 o
0 10 9 12050.40 11113.57 538.23 o
2 10 9 9007.22 8514.12 290.06 o
1 11 9 21617.51 20683.15 608.49 o
3 11 9 12481.85 11344.50 535.98 o
0 12 9 895.14 803.20 218.12 o
2 12 9 854.43 802.02 147.76 o
1 13 9 11775.35 11482.79 503.25 o
0 14 9 21460.33 21037.05 1385.70 o
2 14 9 16782.41 16123.25 839.34 o
1 15 9 34347.44 32930.78 1355.82 o
0 16 9 18997.57 18945.21 1917.16 o
0 0 10 371003.47 411586.78 20303.75 o
2 0 10 259778.16 260640.06 12305.43 o
4 0 10 108222.48 110376.94 9419.78 o
1 1 10 10851.62 11118.24 247.19 o
3 1 10 4726.94 4761.75 491.74 o
0 2 10 17673.86 19139.80 583.92 o
2 2 10 13080.13 13770.83 663.17 o
4 2 10 6327.11 6921.36 782.35 o
1 3 10 39225.36 41073.62 871.58 o
3 3 10 22231.37 21834.36 729.50 o
0 4 10 1829.77 2059.12 162.27 o
2 4 10 1326.65 1365.55 98.48 o
4 4 10 602.86 673.07 271.93 o
1 5 10 26984.95 27290.39 617.01 o
3 5 10 15393.98 14568.15 518.86 o
0 6 10 653.57 1081.05 178.49 o
2 6 10 684.25 916.25 117.64 o
1 7 10 87209.70 82184.82 1752.36 o
3 7 10 45353.05 41557.05 1256.49 o
0 8 10 126746.13 122913.39 4018.22 o
2 8 10 93071.59 86910.96 2223.26 o
1 9 10 11363.80 10658.85 303.31 o
3 9 10 7002.43 6251.11 406.32 o
0 10 10 2172.12 2133.79 255.82 o
2 10 10 1713.58 2113.98 245.34 o
1 11 10 16067.68 15489.91 485.52 o
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