#------------------------------------------------------------------------------
#$Date: 2024-09-26 04:48:28 +0300 (Thu, 26 Sep 2024) $
#$Revision: 294894 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/31/26/2312625.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_2312625
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   6.9945
_cell_length_b                   6.9945
_cell_length_c                   4.2020
_exptl_crystal_F_000             408.00
_reflns_d_resolution_high        0.6070
_cod_data_source_file            yh5035IIsup3.hkl
_cod_data_source_block           II
_shelx_title                     ' mo_vermal_4_0m in P4/mbm'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            296.10
_shelx_f_squared_multiplier      1.000
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'y+1/2, x+1/2, -z'
'-y+1/2, -x+1/2, -z'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'x-1/2, -y-1/2, z'
'-x-1/2, y-1/2, z'
'-y-1/2, -x-1/2, z'
'y-1/2, x-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
1 1 0 171.09 173.04 9.78 o
0 2 0 3395.24 3416.56 114.95 o
1 2 0 16099.54 16617.72 177.07 o
2 2 0 20817.72 20614.96 311.89 o
1 3 0 29318.53 29663.38 310.89 o
2 3 0 2810.35 3022.21 51.85 o
3 3 0 17190.96 17930.61 285.55 o
0 4 0 558.00 541.08 32.83 o
1 4 0 24222.07 24400.35 293.39 o
2 4 0 6905.51 6931.47 140.38 o
3 4 0 873.42 912.22 36.45 o
4 4 0 7121.50 7358.14 189.06 o
1 5 0 143.00 135.40 18.83 o
2 5 0 4038.54 4064.22 71.36 o
3 5 0 19968.22 20453.02 264.43 o
4 5 0 8222.17 8346.42 152.09 o
5 5 0 1853.49 1979.98 122.43 o
0 6 0 32721.32 32007.71 641.47 o
1 6 0 4346.17 4463.18 148.83 o
2 6 0 1315.38 1370.17 37.17 o
3 6 0 66.55 138.40 29.72 o
4 6 0 63.99 73.80 16.75 o
5 6 0 1997.45 2121.69 64.33 o
6 6 0 16984.12 16709.34 396.71 o
1 7 0 569.08 531.39 72.15 o
2 7 0 13618.13 13757.26 274.39 o
3 7 0 3339.03 3342.96 90.66 o
4 7 0 12709.24 12796.04 443.90 o
5 7 0 1274.69 1269.04 72.57 o
6 7 0 693.06 782.49 93.16 o
7 7 0 529.83 443.57 165.85 o
0 8 0 2072.27 1957.32 104.03 o
1 8 0 2975.31 2899.35 87.02 o
2 8 0 8897.75 8906.53 178.72 o
3 8 0 134.60 133.04 26.64 o
4 8 0 1635.07 1693.36 94.63 o
5 8 0 1202.76 1406.60 87.92 o
6 8 0 2194.41 2198.47 120.03 o
7 8 0 2135.73 2221.00 328.57 o
1 9 0 3999.42 3943.40 111.01 o
2 9 0 3131.18 3113.62 101.31 o
3 9 0 1994.86 2154.37 248.04 o
4 9 0 2436.59 2537.89 125.20 o
5 9 0 8636.16 8557.90 272.06 o
6 9 0 55.01 13.70 42.36 o
7 9 0 569.57 537.45 209.66 o
0 10 0 1534.54 1467.45 134.95 o
1 10 0 8884.62 9000.49 249.78 o
2 10 0 523.58 503.00 64.43 o
3 10 0 57.52 44.73 44.29 o
4 10 0 549.31 602.58 73.01 o
5 10 0 4073.15 4103.14 188.69 o
1 11 0 25.66 -42.57 56.87 o
2 11 0 978.10 871.68 98.09 o
3 11 0 8900.53 9556.78 585.17 o
0 0 1 15191.93 13554.42 412.28 o
1 1 1 6564.46 6419.25 136.05 o
0 2 1 33920.92 31000.22 1271.90 o
1 2 1 30806.94 30191.86 289.17 o
2 2 1 414.53 448.27 21.11 o
1 3 1 271.55 336.78 13.56 o
2 3 1 21.66 41.34 6.90 o
3 3 1 38157.78 38000.94 501.52 o
0 4 1 3831.25 3885.68 76.55 o
1 4 1 22490.00 22307.81 236.18 o
2 4 1 266.56 299.41 12.32 o
3 4 1 804.15 844.44 25.70 o
4 4 1 2967.90 3080.23 65.15 o
1 5 1 11375.73 11136.30 115.32 o
2 5 1 10028.66 10217.68 115.54 o
3 5 1 6705.57 6916.16 82.89 o
4 5 1 7756.91 7930.52 107.83 o
5 5 1 8442.07 8902.94 316.75 o
0 6 1 9252.73 9101.70 230.73 o
1 6 1 841.74 899.31 82.06 o
2 6 1 12832.98 12714.78 150.25 o
3 6 1 622.80 635.48 25.71 o
4 6 1 4000.89 4108.99 72.25 o
5 6 1 251.55 275.54 29.24 o
6 6 1 4577.43 4548.08 144.23 o
1 7 1 678.28 674.68 35.03 o
2 7 1 7066.64 7068.83 114.62 o
3 7 1 964.81 911.73 51.72 o
4 7 1 12136.60 11935.08 189.22 o
5 7 1 1940.34 2048.22 95.70 o
6 7 1 2362.42 2328.66 88.80 o
7 7 1 267.46 344.22 161.94 o
0 8 1 21842.50 20598.93 409.34 o
1 8 1 2845.87 2794.73 81.85 o
2 8 1 880.86 876.68 53.11 o
3 8 1 120.88 138.48 34.66 o
4 8 1 217.56 223.10 31.58 o
5 8 1 1117.07 1242.22 107.36 o
6 8 1 9624.41 9579.17 404.16 o
7 8 1 2010.63 1692.14 226.49 o
1 9 1 433.10 413.18 40.24 o
2 9 1 1054.71 1036.91 59.62 o
3 9 1 13150.67 12582.49 439.02 o
4 9 1 2422.09 2420.76 115.31 o
5 9 1 801.08 853.22 78.91 o
6 9 1 608.94 538.50 70.58 o
0 10 1 191.15 136.12 54.77 o
1 10 1 5339.64 5274.13 127.40 o
2 10 1 794.87 827.87 58.47 o
3 10 1 676.42 694.43 59.71 o
4 10 1 610.19 779.62 79.21 o
5 10 1 2169.05 2317.07 150.56 o
1 11 1 3790.21 3610.38 128.40 o
2 11 1 207.69 344.38 61.92 o
3 11 1 3583.09 3298.95 220.22 o
0 0 2 87676.02 78231.66 2070.79 o
1 1 2 44.84 97.80 15.70 o
0 2 2 2840.44 2861.38 69.10 o
1 2 2 11508.11 11124.75 144.51 o
2 2 2 14177.08 14360.59 219.39 o
1 3 2 20608.33 20376.30 213.28 o
2 3 2 2095.22 2078.36 47.90 o
3 3 2 13661.20 13775.32 214.81 o
0 4 2 497.72 563.17 50.11 o
1 4 2 18653.58 18052.50 181.05 o
2 4 2 5214.82 5258.94 89.62 o
3 4 2 700.14 726.02 23.88 o
4 4 2 5706.73 5864.42 106.54 o
1 5 2 98.30 92.71 10.50 o
2 5 2 3310.71 3382.51 71.68 o
3 5 2 16411.24 16840.20 218.70 o
4 5 2 6911.26 7123.76 104.00 o
5 5 2 1582.21 1617.79 82.04 o
0 6 2 27028.34 25701.99 385.52 o
1 6 2 3584.84 3491.66 71.90 o
2 6 2 1132.00 1123.70 38.35 o
3 6 2 51.37 121.37 23.41 o
4 6 2 52.69 52.42 22.36 o
5 6 2 1697.26 1787.57 94.67 o
6 6 2 14811.34 15142.59 391.13 o
1 7 2 487.28 506.54 39.62 o
2 7 2 11594.68 11357.83 199.46 o
3 7 2 2833.20 2820.61 81.33 o
4 7 2 11042.16 10706.58 194.94 o
5 7 2 1088.85 1077.82 90.54 o
6 7 2 628.14 599.55 68.91 o
7 7 2 470.63 444.45 67.85 o
0 8 2 1861.33 1612.47 97.73 o
1 8 2 2585.10 2586.51 109.45 o
2 8 2 7723.92 7513.76 147.57 o
3 8 2 117.64 105.55 28.69 o
4 8 2 1461.80 1442.74 74.49 o
5 8 2 1063.35 1172.45 87.47 o
6 8 2 1974.37 2011.09 130.42 o
7 8 2 1913.54 2293.26 268.10 o
1 9 2 3529.40 3472.44 108.71 o
2 9 2 2728.40 2649.04 93.75 o
3 9 2 1802.98 1733.65 76.83 o
4 9 2 2166.55 2219.11 125.26 o
5 9 2 7639.03 7632.41 340.61 o
6 9 2 52.89 48.50 48.50 o
0 10 2 1349.99 1520.42 156.64 o
1 10 2 7863.66 7823.34 229.80 o
2 10 2 457.77 443.21 62.16 o
3 10 2 55.32 91.97 32.19 o
4 10 2 481.79 382.63 125.51 o
0 0 3 8583.03 8682.15 428.71 o
1 1 3 3419.56 3457.32 89.02 o
0 2 3 18265.07 17968.84 395.89 o
1 2 3 17027.61 16776.13 190.65 o
2 2 3 284.63 277.91 41.44 o
1 3 3 203.90 192.00 21.06 o
2 3 3 15.88 9.11 11.89 o
3 3 3 24381.66 24474.87 369.13 o
0 4 3 2360.58 2367.03 112.68 o
1 4 3 14408.03 14010.70 163.41 o
2 4 3 150.79 157.33 17.81 o
3 4 3 545.51 523.24 28.45 o
4 4 3 1947.30 2003.36 72.49 o
1 5 3 7548.84 7454.97 101.98 o
2 5 3 6855.51 6766.65 95.46 o
3 5 3 4781.38 4611.59 102.74 o
4 5 3 5637.19 5827.61 115.55 o
5 5 3 6288.72 6502.22 417.76 o
0 6 3 6713.49 6619.76 144.88 o
1 6 3 637.86 625.53 32.82 o
2 6 3 9183.52 9055.14 133.19 o
3 6 3 427.22 438.18 49.86 o
4 6 3 2940.96 3124.17 77.74 o
5 6 3 211.62 202.21 32.93 o
6 6 3 3591.64 3436.29 200.66 o
1 7 3 507.45 592.50 47.87 o
2 7 3 5400.95 5561.19 131.92 o
3 7 3 681.51 667.56 54.27 o
4 7 3 9293.53 9327.67 158.92 o
5 7 3 1435.30 1393.19 67.02 o
6 7 3 1806.81 1686.91 79.76 o
7 7 3 208.87 159.55 53.58 o
0 8 3 16328.59 15588.11 540.58 o
1 8 3 2179.11 2236.91 86.78 o
2 8 3 701.19 755.33 57.65 o
3 8 3 93.85 45.95 24.31 o
4 8 3 159.45 173.17 47.94 o
5 8 3 883.84 985.56 176.43 o
6 8 3 7603.53 7427.44 242.12 o
1 9 3 341.22 326.50 47.08 o
2 9 3 864.40 906.87 66.88 o
3 9 3 10218.63 10097.85 291.44 o
4 9 3 1929.39 1993.74 161.02 o
5 9 3 690.58 825.34 365.34 o
0 10 3 140.49 182.72 62.96 o
1 10 3 4341.99 4150.28 176.72 o
2 10 3 611.95 513.98 89.18 o
0 0 4 40530.78 37242.18 1002.15 o
1 1 4 6.39 -31.56 33.76 o
0 2 4 1674.76 1756.15 63.00 o
1 2 4 6037.55 5951.72 103.36 o
2 2 4 7220.80 7127.23 157.28 o
1 3 4 10769.81 10577.57 141.47 o
2 3 4 1128.83 1104.98 42.65 o
3 3 4 8101.67 8216.95 191.44 o
0 4 4 295.06 374.34 49.95 o
1 4 4 10825.00 10801.28 144.34 o
2 4 4 2968.58 2891.47 68.62 o
3 4 4 426.70 456.43 33.71 o
4 4 4 3350.41 3398.30 122.27 o
1 5 4 45.52 22.96 18.33 o
2 5 4 2153.51 2202.05 79.97 o
3 5 4 10450.59 10695.07 203.56 o
4 5 4 4494.28 4508.50 109.84 o
5 5 4 1043.02 1124.55 102.15 o
0 6 4 17142.45 16914.70 559.62 o
1 6 4 2202.07 2157.49 66.61 o
2 6 4 766.61 775.00 43.07 o
3 6 4 23.30 41.69 23.67 o
4 6 4 32.19 59.05 28.36 o
5 6 4 1097.21 1099.41 94.51 o
6 6 4 10229.28 10061.83 670.05 o
1 7 4 334.41 395.14 46.06 o
2 7 4 7615.37 7917.99 240.58 o
3 7 4 1825.52 1885.85 86.63 o
4 7 4 7608.07 7807.78 237.92 o
5 7 4 699.05 676.03 81.46 o
6 7 4 481.53 469.11 74.14 o
0 8 4 1419.26 1440.97 225.31 o
1 8 4 1781.26 1803.48 111.58 o
2 8 4 5272.65 5555.91 216.80 o
3 8 4 82.04 72.79 32.95 o
4 8 4 1066.55 1005.89 105.52 o
1 9 4 2495.83 2316.24 197.44 o
2 9 4 1879.63 1833.89 295.32 o
0 0 5 4580.43 4682.16 222.18 o
1 1 5 1665.14 1625.62 64.26 o
0 2 5 9014.88 9226.79 186.97 o
1 2 5 8461.96 8495.81 121.71 o
2 2 5 177.58 198.49 40.62 o
1 3 5 154.12 147.91 22.73 o
2 3 5 17.67 10.26 16.28 o
3 3 5 13471.11 13184.94 289.12 o
0 4 5 1358.92 1265.95 105.58 o
1 4 5 7919.30 7811.88 118.52 o
2 4 5 70.36 106.98 22.63 o
3 4 5 311.06 302.25 30.75 o
4 4 5 968.93 926.48 112.26 o
1 5 5 4086.96 4096.92 97.48 o
2 5 5 3800.45 3811.11 97.97 o
3 5 5 2803.92 2910.34 92.17 o
4 5 5 3387.88 3571.35 108.47 o
5 5 5 3855.99 4017.66 309.01 o
0 6 5 4080.45 4092.05 301.98 o
1 6 5 429.35 464.92 38.77 o
2 6 5 5373.01 5511.76 139.19 o
3 6 5 222.59 204.95 39.27 o
4 6 5 1741.91 1824.75 122.53 o
5 6 5 158.69 94.66 64.15 o
1 7 5 309.71 224.49 56.06 o
2 7 5 3477.06 3259.65 158.69 o
3 7 5 362.17 301.75 98.96 o
0 0 6 19060.61 18047.26 593.00 o
1 1 6 5.39 16.26 21.92 o
0 2 6 893.77 878.76 59.46 o
1 2 6 3218.51 3317.91 88.18 o
2 2 6 3589.96 3677.30 103.36 o
1 3 6 5267.97 5523.84 99.19 o
2 3 6 517.68 609.15 42.05 o
3 3 6 4283.07 4200.27 168.03 o
0 4 6 126.87 98.56 35.99 o
1 4 6 5726.90 5756.19 125.16 o
2 4 6 1520.28 1504.43 65.42 o
3 4 6 231.60 179.92 35.89 o
1 5 6 16.38 -14.16 24.89 o
2 5 6 1279.85 1258.72 93.61 o