#------------------------------------------------------------------------------
#$Date: 2013-03-10 17:00:37 +0200 (Sun, 10 Mar 2013) $
#$Revision: 75609 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/74/2237422.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_2237422_Fobs
loop_
_publ_author_name
'Schustereit, Tanja'
'Schleid, Thomas'
'Hartenbach, Ingo'
_publ_section_title
;
 The defect scheelite-type lanthanum(III) <i>ortho</i>-oxidomolybdate(VI)
 La~0.667~[MoO~4~]
;
_journal_coeditor_code           WM2715
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i7
_journal_volume                  69
_journal_year                    2013
_space_group_IT_number           88
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   5.3599
_cell_length_b                   5.3599
_cell_length_c                   11.9425
_exptl_crystal_F_000             467.00
_reflns_d_resolution_high        0.7018
_[local]_cod_data_source_file    wm2715Isup2.hkl
_[local]_cod_data_source_block   I
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' LA0.667[MOO4] (CCDTAS34 IN I41/A)'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            256.50
_shelx_f_squared_multiplier      1.000
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'
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 2 0 36503.93 35699.63 650.89 o
2 2 0 45595.96 45322.19 574.02 o
-2 4 0 25367.90 24869.92 412.78 o
0 4 0 24552.31 24027.46 481.82 o
2 4 0 23927.81 23716.28 525.18 o
4 4 0 8307.65 8506.28 234.77 o
-4 6 0 7006.97 6398.98 235.96 o
-2 6 0 7575.16 7520.79 184.81 o
0 6 0 9710.58 10011.25 210.95 o
2 6 0 8728.17 9155.34 209.77 o
4 6 0 6260.88 6950.86 283.76 o
0 1 1 447.23 454.72 6.97 o
-1 2 1 1086.20 1082.33 17.98 o
1 2 1 1673.83 1708.76 30.20 o
-2 3 1 889.29 856.16 25.24 o
0 3 1 100.91 109.83 9.12 o
2 3 1 144.25 158.68 11.17 o
-3 4 1 20.62 47.68 14.06 o
-1 4 1 6.63 10.85 12.29 o
1 4 1 77.68 74.19 9.54 o
3 4 1 14.73 25.46 12.32 o
-4 5 1 3.08 13.15 28.76 o
-2 5 1 65.32 56.39 16.33 o
0 5 1 13.74 28.26 10.75 o
2 5 1 118.42 104.39 14.17 o
4 5 1 15.58 23.69 22.73 o
-3 6 1 59.45 70.36 24.05 o
-1 6 1 67.11 58.31 12.70 o
1 6 1 87.95 97.04 16.54 o
3 6 1 24.87 47.97 28.90 o
-2 7 1 20.62 57.08 39.07 o
0 7 1 3.88 7.19 26.75 o
2 7 1 13.17 23.31 33.40 o
1 1 2 65793.97 65988.13 1083.83 o
0 2 2 763.44 776.98 14.94 o
2 2 2 51.52 54.98 4.05 o
-1 3 2 40639.05 40133.10 364.35 o
1 3 2 27441.58 27236.51 266.70 o
3 3 2 22582.21 22771.08 257.11 o
-2 4 2 92.94 116.29 12.71 o
0 4 2 886.91 884.48 18.58 o
2 4 2 366.21 351.78 15.55 o
4 4 2 9.09 11.10 1.88 o
-3 5 2 10868.86 10864.83 178.13 o
-1 5 2 12656.94 12635.09 154.65 o
1 5 2 17864.21 17601.07 329.34 o
3 5 2 9996.19 10207.99 165.19 o
5 5 2 5845.04 5703.05 187.24 o
-4 6 2 3.51 50.66 35.24 o
-2 6 2 4.77 6.38 2.23 o
0 6 2 85.32 87.61 17.65 o
2 6 2 28.89 31.61 4.19 o
4 6 2 2.28 8.91 33.11 o
-1 7 2 5878.18 5796.82 155.62 o
1 7 2 5655.94 5502.26 182.57 o
0 1 3 632.30 651.15 14.39 o
-1 2 3 1444.14 1392.31 30.02 o
1 2 3 129.77 128.33 8.09 o
-2 3 3 5.89 7.71 9.19 o
0 3 3 126.96 134.11 9.40 o
2 3 3 650.83 622.04 16.53 o
-3 4 3 110.16 87.16 14.25 o
-1 4 3 226.75 240.62 12.48 o
1 4 3 16.40 34.23 12.08 o
3 4 3 42.78 46.32 11.53 o
-4 5 3 2.81 5.41 23.17 o
-2 5 3 92.27 93.81 12.98 o
0 5 3 45.33 42.15 11.21 o
2 5 3 3.55 8.06 13.49 o
4 5 3 2.60 22.52 18.85 o
-3 6 3 3.87 1.57 3.39 o
-1 6 3 4.13 31.40 17.04 o
1 6 3 47.69 32.26 17.26 o
3 6 3 95.79 104.91 46.23 o
-2 7 3 33.06 93.29 39.90 o
0 7 3 63.46 77.28 30.81 o
2 7 3 4.35 0.77 44.14 o
0 0 4 44769.70 45017.37 608.98 o
1 1 4 2736.36 2724.06 43.82 o
0 2 4 51143.92 51595.48 595.09 o
2 2 4 32165.63 32499.76 385.75 o
-1 3 4 7.89 7.33 2.45 o
1 3 4 16.34 15.91 2.11 o
3 3 4 201.90 204.74 13.81 o
-2 4 4 15969.26 15835.24 170.49 o
0 4 4 21664.15 21348.46 268.77 o
2 4 4 16849.55 16612.80 213.71 o
4 4 4 11859.09 12327.23 212.44 o
-3 5 4 155.65 174.84 13.67 o
-1 5 4 20.80 21.66 3.24 o
1 5 4 4.24 5.47 2.31 o
3 5 4 80.76 92.07 15.28 o
5 5 4 67.40 178.07 43.81 o
-4 6 4 4417.65 4249.01 188.47 o
-2 6 4 8357.81 8485.88 183.41 o
0 6 4 9028.77 9190.23 136.29 o
2 6 4 7559.33 7122.07 437.55 o
4 6 4 4808.87 4799.59 177.09 o
-1 7 4 9.06 40.28 33.89 o
1 7 4 28.93 18.52 33.87 o
0 1 5 558.05 534.04 14.85 o
-1 2 5 254.79 242.85 10.47 o
1 2 5 343.71 338.10 11.06 o
-2 3 5 325.76 296.00 16.42 o
0 3 5 410.49 396.90 16.94 o
2 3 5 163.65 180.38 9.53 o
-3 4 5 29.26 41.00 15.05 o
-1 4 5 100.15 112.42 11.75 o
1 4 5 53.03 70.22 12.78 o
3 4 5 63.41 61.71 12.05 o
-4 5 5 6.82 13.93 42.54 o
-2 5 5 5.92 7.74 13.89 o
0 5 5 8.15 3.54 14.99 o
2 5 5 35.70 31.33 16.71 o
4 5 5 38.27 64.66 40.37 o
-3 6 5 11.26 34.87 31.47 o
-1 6 5 42.44 49.85 21.14 o
1 6 5 3.83 12.86 19.96 o
3 6 5 9.87 -25.53 51.97 o
-2 7 5 28.13 10.26 47.68 o
0 7 5 19.05 -13.16 36.18 o
2 7 5 37.96 39.11 65.47 o
1 1 6 37436.40 38369.72 381.93 o
0 2 6 11.00 14.39 7.15 o
2 2 6 4.80 6.18 1.84 o
-1 3 6 18534.81 18184.11 212.41 o
1 3 6 31918.64 32067.06 325.38 o
3 3 6 14883.04 15092.05 208.39 o
-2 4 6 9.79 5.11 13.19 o
0 4 6 15.10 22.42 11.74 o
2 4 6 0.16 9.44 14.62 o
4 4 6 0.18 28.27 17.48 o
-3 5 6 8159.68 8283.22 157.24 o
-1 5 6 14374.49 13988.08 238.67 o
1 5 6 8234.25 8048.70 168.07 o
3 5 6 9364.54 9110.42 215.10 o
5 5 6 4621.64 4604.82 174.44 o
-2 6 6 0.43 42.63 36.67 o
0 6 6 1.36 4.63 24.52 o
2 6 6 0.11 39.62 36.79 o
-1 7 6 4543.44 4537.62 141.07 o
1 7 6 4874.54 4805.49 172.09 o
0 1 7 275.20 300.72 12.59 o
-1 2 7 14.96 13.14 1.92 o
1 2 7 191.44 186.83 9.38 o
-2 3 7 351.17 345.43 16.28 o
0 3 7 91.72 109.63 11.62 o
2 3 7 50.16 41.48 10.33 o
-3 4 7 13.42 15.86 2.04 o
-1 4 7 102.74 81.76 14.63 o
1 4 7 47.22 63.60 12.28 o
3 4 7 43.10 38.83 13.15 o
-4 5 7 4.06 -18.71 38.03 o
-2 5 7 3.53 24.17 18.29 o
0 5 7 7.19 35.34 25.67 o
2 5 7 69.35 65.94 20.41 o
4 5 7 13.40 15.00 38.69 o
-3 6 7 23.42 5.67 36.90 o
-1 6 7 43.93 74.29 41.68 o
1 6 7 8.94 35.74 57.57 o
3 6 7 5.28 61.22 60.45 o
0 0 8 22016.32 22725.23 397.44 o
1 1 8 462.35 492.74 15.85 o
0 2 8 28175.48 28341.53 277.14 o
2 2 8 19290.58 19100.69 196.65 o
-1 3 8 1.31 9.05 13.58 o
1 3 8 7.64 15.32 10.70 o
3 3 8 46.85 53.76 11.43 o
-2 4 8 10655.61 10913.87 141.50 o
0 4 8 13904.25 13542.51 192.45 o
2 4 8 10609.85 10746.30 171.08 o
4 4 8 8673.33 8706.98 184.34 o
-3 5 8 68.35 102.50 29.63 o
-1 5 8 15.38 18.56 24.50 o
1 5 8 0.35 4.83 32.88 o
3 5 8 15.15 48.72 31.59 o
-2 6 8 5579.42 5406.08 150.09 o
0 6 8 6584.02 6659.85 333.10 o
2 6 8 5548.11 5701.24 261.97 o
0 1 9 6.47 22.94 11.43 o
-1 2 9 480.69 484.13 15.85 o
1 2 9 15.76 15.64 2.17 o
-2 3 9 52.13 39.86 13.23 o
0 3 9 95.39 91.53 12.92 o
2 3 9 55.47 67.75 9.76 o
-3 4 9 43.81 49.89 19.98 o
-1 4 9 12.44 28.34 15.71 o
1 4 9 28.74 18.30 19.61 o
3 4 9 30.47 28.92 13.32 o
-4 5 9 4.06 38.90 44.19 o
-2 5 9 8.64 43.74 31.01 o
0 5 9 23.83 28.75 36.72 o
2 5 9 23.48 44.62 30.05 o
4 5 9 8.16 58.09 44.00 o
-1 6 9 2.89 49.17 46.24 o
1 6 9 33.33 8.88 62.04 o
1 1 10 19230.00 19247.04 224.70 o
0 2 10 78.15 82.79 13.81 o
2 2 10 2.52 -3.54 14.80 o
-1 3 10 13416.97 13053.02 175.04 o
1 3 10 12157.92 11983.95 172.12 o
3 3 10 10120.23 10513.08 158.42 o
-2 4 10 29.36 51.55 19.69 o
0 4 10 180.42 170.44 21.31 o
2 4 10 69.74 45.08 21.40 o
4 4 10 1.40 11.27 40.92 o
-3 5 10 5195.04 5105.14 182.03 o
-1 5 10 6782.55 7034.90 140.83 o
1 5 10 7650.22 7285.95 450.24 o
3 5 10 4943.08 5329.17 195.11 o
0 6 10 28.82 89.81 46.16 o
0 1 11 53.37 70.98 13.27 o
-1 2 11 6.09 16.25 12.48 o
1 2 11 217.51 207.76 18.32 o
-2 3 11 8.73 22.39 16.12 o
0 3 11 67.63 63.08 14.72 o
2 3 11 140.14 138.57 15.69 o
-3 4 11 4.08 19.10 30.50 o
-1 4 11 41.06 43.84 24.49 o
1 4 11 26.27 47.42 21.88 o
3 4 11 27.72 61.45 41.80 o
-2 5 11 78.20 74.42 40.27 o
0 5 11 7.11 48.67 43.54 o
2 5 11 3.07 -11.19 32.77 o
0 0 12 18163.42 19243.65 828.66 o
1 1 12 8.27 22.83 11.80 o
0 2 12 10196.87 10220.94 198.81 o
2 2 12 10524.47 10589.67 222.68 o
-1 3 12 0.17 3.71 15.93 o
1 3 12 0.07 -5.61 19.02 o
3 3 12 3.86 -2.40 26.30 o
-2 4 12 7172.01 7034.00 186.60 o
0 4 12 7352.71 7521.72 217.55 o
2 4 12 6837.10 6498.86 213.77 o
-1 5 12 0.73 12.59 41.60 o
1 5 12 0.33 15.99 37.65 o
0 1 13 38.31 37.39 15.78 o
-1 2 13 28.35 44.07 14.86 o
1 2 13 235.81 234.78 19.27 o
-2 3 13 4.43 42.80 28.27 o
0 3 13 118.36 106.93 22.87 o
2 3 13 60.77 55.39 31.60 o
-1 4 13 43.62 109.83 40.47 o
1 4 13 11.86 37.00 37.95 o
1 1 14 8633.93 8574.14 234.37 o
0 2 14 5.89 16.03 19.31 o
2 2 14 3.46 7.25 25.30 o
-1 3 14 7092.87 6668.63 192.91 o
1 3 14 5778.51 6122.27 202.12 o
3 3 14 4773.98 4792.87 186.49 o
0 4 14 18.88 20.01 46.29 o
0 1 15 56.71 67.05 27.33 o
-1 2 15 154.91 114.56 30.76 o
1 2 15 81.75 19.00 37.00 o
-2 3 15 40.06 69.07 48.31 o
0 3 15 87.51 111.49 41.55 o
2 3 15 17.44 19.57 38.69 o
0 0 16 5888.38 6082.50 418.61 o
1 1 16 23.70 -14.62 57.90 o
0 2 16 5361.51 5064.55 261.57 o