#------------------------------------------------------------------------------
#$Date: 2023-03-14 05:09:47 +0200 (Tue, 14 Mar 2023) $
#$Revision: 281859 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/42/2244220.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_2244220
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   5.3445
_cell_length_b                   6.4380
_cell_length_c                   12.5866
_exptl_crystal_F_000             358.00
_reflns_d_resolution_high        0.7706
_cod_data_source_file            wm5668IIsup3.hkl
_cod_data_source_block           II
_shelx_title                     ' shelxt_a.res in Immm'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            204.49
_shelx_f_squared_multiplier      1.000
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-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
4 0 0 20362.25 20239.09 691.57 o
6 0 0 6106.86 6395.39 207.86 o
1 1 0 1423.67 1456.27 21.43 o
3 1 0 355.11 374.25 9.32 o
5 1 0 275.36 288.30 14.56 o
2 2 0 41816.26 42223.63 1049.78 o
4 2 0 11275.79 11430.66 135.79 o
6 2 0 4938.30 4961.43 180.26 o
1 3 0 118.57 144.86 7.49 o
3 3 0 494.46 520.74 11.72 o
5 3 0 62.58 45.80 10.22 o
0 4 0 25468.12 25287.79 395.09 o
2 4 0 13143.35 13509.39 155.65 o
4 4 0 8900.47 8800.07 166.87 o
6 4 0 3135.95 2955.26 107.21 o
1 5 0 352.62 362.61 12.62 o
3 5 0 50.52 42.92 13.34 o
5 5 0 190.22 174.15 16.85 o
0 6 0 11071.45 11886.63 260.38 o
2 6 0 9399.50 9961.45 174.90 o
4 6 0 5186.79 5336.99 147.85 o
1 7 0 201.63 209.97 15.36 o
3 7 0 418.12 430.11 29.78 o
0 8 0 5254.37 5883.80 254.88 o
2 8 0 5526.41 5624.59 287.64 o
1 0 1 11730.00 11921.34 343.14 o
3 0 1 11826.20 11944.31 185.13 o
5 0 1 1448.30 1414.13 59.83 o
0 1 1 644.01 658.14 12.28 o
2 1 1 31.00 34.66 3.75 o
4 1 1 61.91 71.44 5.53 o
6 1 1 31.47 33.57 10.05 o
1 2 1 17329.31 16626.60 217.62 o
3 2 1 4949.03 4754.27 39.84 o
5 2 1 4758.95 4815.36 62.65 o
0 3 1 1596.92 1638.74 24.24 o
2 3 1 76.94 85.47 4.97 o
4 3 1 146.50 137.64 6.51 o
6 3 1 4.43 31.21 13.07 o
1 4 1 8743.57 8860.17 92.01 o
3 4 1 7024.22 7229.39 60.62 o
5 4 1 2075.64 1946.98 35.40 o
0 5 1 120.25 134.02 9.33 o
2 5 1 605.30 612.33 11.32 o
4 5 1 9.71 4.83 10.05 o
1 6 1 4068.80 4205.70 53.17 o
3 6 1 2673.92 2734.33 37.97 o
0 7 1 224.68 240.24 17.63 o
2 7 1 106.45 108.28 11.49 o
1 8 1 1614.01 1685.48 42.97 o
0 0 2 1221.34 1111.56 21.44 o
2 0 2 2993.72 3228.53 40.44 o
4 0 2 12.50 11.31 8.11 o
6 0 2 7.80 -16.44 16.44 o
1 1 2 922.53 943.63 11.92 o
3 1 2 1276.72 1262.26 13.99 o
5 1 2 290.88 294.19 12.68 o
0 2 2 5901.82 6086.43 73.65 o
2 2 2 7.08 11.78 4.02 o
4 2 2 549.75 520.83 9.58 o
6 2 2 40.48 39.33 10.84 o
1 3 2 2781.84 2788.34 27.45 o
3 3 2 672.60 632.86 9.60 o
5 3 2 1175.85 1081.08 24.03 o
0 4 2 287.13 289.47 11.69 o
2 4 2 1421.80 1437.52 15.95 o
4 4 2 194.47 197.85 9.46 o
6 4 2 90.64 92.22 16.27 o
1 5 2 877.76 914.09 15.70 o
3 5 2 1512.04 1508.05 28.71 o
5 5 2 123.64 122.93 12.85 o
0 6 2 358.75 337.39 13.07 o
2 6 2 218.89 222.37 9.83 o
4 6 2 110.41 126.64 13.54 o
1 7 2 433.39 414.50 12.48 o
3 7 2 63.69 64.20 11.98 o
0 8 2 154.35 131.74 22.14 o
1 0 3 20510.48 21968.00 479.69 o
3 0 3 3822.24 3913.88 53.81 o
5 0 3 4019.11 4157.58 73.41 o
0 1 3 20420.58 18753.67 565.33 o
2 1 3 10094.14 10298.25 106.68 o
4 1 3 5690.10 5917.71 49.86 o
6 1 3 1994.25 2075.61 42.56 o
1 2 3 7920.53 7809.91 68.68 o
3 2 3 6932.10 7171.81 56.87 o
5 2 3 816.16 819.93 14.94 o
0 3 3 4417.56 4353.51 59.87 o
2 3 3 9035.90 9007.35 79.17 o
4 3 3 2494.69 2466.52 24.93 o
6 3 3 1227.51 1203.95 36.27 o
1 4 3 4607.85 4595.52 39.16 o
3 4 3 1797.15 1812.02 19.39 o
5 4 3 1326.97 1330.69 29.35 o
0 5 3 7318.13 7376.76 92.09 o
2 5 3 2042.94 2120.35 22.88 o
4 5 3 2531.05 2459.12 36.40 o
1 6 3 2729.56 2797.51 44.84 o
3 6 3 1808.16 1886.79 35.73 o
0 7 3 1663.89 1799.64 50.30 o
2 7 3 3418.51 3463.53 84.03 o
1 8 3 1561.36 1700.32 54.27 o
0 0 4 1175.34 1255.48 35.80 o
2 0 4 2027.97 2188.58 33.51 o
4 0 4 30.05 40.28 9.14 o
6 0 4 12.95 -2.20 14.08 o
1 1 4 14467.74 14066.03 126.46 o
3 1 4 9043.02 9074.61 70.81 o
5 1 4 2985.04 3096.31 39.48 o
0 2 4 3861.17 3913.01 60.43 o
2 2 4 35.88 43.27 4.29 o
4 2 4 486.31 470.09 9.26 o
6 2 4 37.40 35.49 10.54 o
1 3 4 14076.81 13492.40 116.78 o
3 3 4 6044.83 6016.42 54.02 o
5 3 4 4492.08 4406.64 64.39 o
0 4 4 299.63 292.38 10.23 o
2 4 4 1263.66 1265.01 14.47 o
4 4 4 192.38 176.59 8.85 o
1 5 4 6332.33 6381.42 54.63 o
3 5 4 6121.36 6043.17 74.50 o
5 5 4 1490.17 1455.53 40.19 o
0 6 4 365.92 344.30 14.69 o
2 6 4 227.75 217.46 11.47 o
4 6 4 109.83 101.64 13.14 o
1 7 4 3178.52 3193.41 79.31 o
3 7 4 1403.14 1356.58 35.95 o
0 8 4 162.04 136.81 28.51 o
1 0 5 4940.33 4803.67 86.76 o
3 0 5 5893.15 6105.76 72.72 o
5 0 5 644.39 650.10 17.35 o
0 1 5 8158.28 7615.43 128.00 o
2 1 5 3544.64 3549.54 33.04 o
4 1 5 2282.79 2396.40 24.02 o
6 1 5 889.95 915.04 25.71 o
1 2 5 7937.41 7742.51 81.92 o
3 2 5 2355.14 2363.56 21.63 o
5 2 5 2788.39 2883.78 41.35 o
0 3 5 933.80 879.78 16.39 o
2 3 5 3345.26 3313.34 29.23 o
4 3 5 720.59 740.66 13.17 o
6 3 5 472.80 475.94 23.20 o
1 4 5 4429.21 4423.04 41.61 o
3 4 5 3908.02 3889.18 44.94 o
5 4 5 1160.45 1139.16 43.65 o
0 5 5 2786.87 2756.49 39.17 o
2 5 5 382.74 397.93 10.62 o
4 5 5 957.44 922.56 23.05 o
1 6 5 2117.17 2091.13 31.31 o
3 6 5 1426.79 1390.17 31.21 o
0 7 5 387.81 377.01 19.92 o
2 7 5 1460.03 1441.76 43.99 o
0 0 6 34571.48 27287.93 686.37 o
2 0 6 10539.74 10453.87 164.96 o
4 0 6 9322.07 9654.93 122.06 o
6 0 6 3008.20 3117.70 96.88 o
1 1 6 1677.80 1679.38 17.80 o
3 1 6 588.89 623.77 9.28 o
5 1 6 375.15 388.27 10.79 o
0 2 6 9795.96 9317.23 120.13 o
2 2 6 16202.61 16153.59 123.73 o
4 2 6 4927.61 5104.45 55.52 o
6 2 6 2364.17 2308.14 73.15 o
1 3 6 346.57 344.97 7.49 o
3 3 6 612.25 593.41 12.58 o
5 3 6 19.25 8.28 10.87 o
0 4 6 10451.66 10129.12 148.63 o
2 4 6 5389.00 5341.80 59.91 o
4 4 6 4023.80 3964.50 55.62 o
1 5 6 478.63 468.58 13.54 o
3 5 6 44.27 46.41 9.92 o
0 6 6 5012.50 5038.61 103.32 o
2 6 6 4337.97 4350.18 93.89 o
4 6 6 2449.33 2266.53 71.24 o
1 7 6 275.37 271.72 14.22 o
1 0 7 4332.10 4136.00 51.71 o
3 0 7 5058.27 5208.26 63.32 o
5 0 7 704.83 711.33 19.96 o
0 1 7 3270.91 2961.65 42.50 o
2 1 7 3578.79 3512.03 44.51 o
4 1 7 1224.33 1247.57 18.48 o
6 1 7 389.57 402.14 21.83 o
1 2 7 6591.71 6364.33 89.58 o
3 2 7 2415.49 2450.70 24.49 o
5 2 7 2509.84 2565.30 51.72 o
0 3 7 6429.46 6308.12 83.64 o
2 3 7 2116.00 2110.29 25.14 o
4 3 7 2006.59 2000.33 33.04 o
1 4 7 4258.25 4236.65 45.07 o
3 4 7 3665.03 3659.65 49.49 o
5 4 7 1145.98 1080.89 33.52 o
0 5 7 1404.91 1445.49 35.04 o
2 5 7 3254.54 3115.85 40.49 o
4 5 7 782.73 750.45 21.39 o
1 6 7 2183.08 2147.11 34.16 o
3 6 7 1463.59 1355.12 38.80 o
0 7 7 1752.93 1760.93 57.30 o
2 7 7 408.03 384.38 20.51 o
0 0 8 2085.10 2054.64 41.07 o
2 0 8 5.68 15.07 7.51 o
4 0 8 461.50 493.64 15.03 o
6 0 8 121.04 140.23 24.39 o
1 1 8 257.37 265.86 7.25 o
3 1 8 55.86 50.66 5.98 o
5 1 8 72.38 67.72 9.00 o
0 2 8 75.12 73.10 8.73 o
2 2 8 615.08 627.03 9.55 o
4 2 8 11.07 13.92 9.59 o
1 3 8 0.04 -3.69 5.80 o
3 3 8 73.94 64.32 8.85 o
5 3 8 51.69 55.59 11.65 o
0 4 8 135.43 113.92 10.62 o
2 4 8 21.66 20.30 7.65 o
4 4 8 32.48 43.09 11.70 o
1 5 8 33.98 23.35 10.10 o
3 5 8 37.49 25.61 10.21 o
0 6 8 29.10 26.20 14.91 o
2 6 8 42.10 39.50 13.04 o
1 7 8 23.69 36.67 14.67 o
1 0 9 1156.66 1167.22 18.28 o
3 0 9 141.74 169.21 10.98 o
5 0 9 535.10 523.51 21.90 o
0 1 9 8704.69 8557.28 150.68 o
2 1 9 5575.11 5603.79 49.61 o
4 1 9 3542.43 3621.10 50.54 o
1 2 9 286.59 307.60 12.91 o
3 2 9 584.73 579.35 11.86 o
5 2 9 10.32 3.13 11.95 o
0 3 9 3227.31 3134.42 43.65 o
2 3 9 4875.77 4755.44 43.61 o
4 3 9 1748.79 1739.72 36.93 o
1 4 9 208.59 210.94 9.65 o
3 4 9 31.15 40.95 9.83 o
0 5 9 4172.88 4277.69 126.23 o
2 5 9 1540.03 1474.13 34.66 o
4 5 9 1690.17 1582.30 44.20 o
1 6 9 177.36 162.19 13.23 o
0 0 10 155.37 154.95 12.83 o
2 0 10 416.69 415.73 11.55 o
4 0 10 38.59 23.89 13.99 o
1 1 10 10393.71 10509.88 86.92 o
3 1 10 7301.24 7095.81 86.12 o
5 1 10 2975.62 3013.19 71.31 o
0 2 10 798.22 814.87 17.71 o
2 2 10 39.28 45.80 6.62 o
4 2 10 153.12 143.44 10.77 o
1 3 10 10215.05 10189.99 92.38 o
3 3 10 5738.38 5725.11 78.48 o
0 4 10 144.19 138.12 16.70 o
2 4 10 443.35 456.72 14.25 o
4 4 10 76.34 84.41 17.33 o
1 5 10 5896.58 5896.59 119.08 o
3 5 10 5211.49 4973.37 119.31 o
0 6 10 134.19 158.71 17.73 o
2 6 10 83.36 61.77 15.44 o
1 0 11 2.49 7.30 10.93 o
3 0 11 135.06 117.44 13.82 o
5 0 11 21.89 5.54 20.22 o
0 1 11 3616.45 3756.29 50.49 o
2 1 11 2343.62 2309.95 30.68 o
4 1 11 1633.96 1604.82 36.21 o
1 2 11 136.34 137.04 8.67 o
3 2 11 3.08 6.65 8.89 o
0 3 11 1173.50 1233.58 28.16 o
2 3 11 2063.01 2082.43 33.59 o
4 3 11 703.15 706.94 26.12 o
1 4 11 111.87 121.46 11.11 o
3 4 11 215.18 177.40 18.41 o
0 5 11 1836.66 1851.52 60.79 o
2 5 11 552.29 560.44 29.62 o
1 6 11 38.73 34.76 15.42 o
0 0 12 2479.67 2625.12 77.66 o
2 0 12 591.03 560.06 22.74 o
4 0 12 960.32 880.61 40.17 o
1 1 12 882.98 891.92 15.55 o
3 1 12 457.40 429.01 15.82 o
0 2 12 405.24 391.01 15.46 o
2 2 12 1258.49 1238.89 20.18 o
4 2 12 313.51 277.86 20.28 o
1 3 12 309.94 302.86 15.15 o
3 3 12 362.52 357.58 15.74 o
0 4 12 678.80 706.40 27.40 o
2 4 12 229.03 254.80 14.25 o
1 5 12 296.46 305.70 16.80 o
1 0 13 1292.91 1361.19 38.80 o
3 0 13 1423.19 1395.20 48.90 o
0 1 13 1813.71 1893.78 46.19 o
2 1 13 1791.35 1767.76 36.40 o
4 1 13 754.16 722.13 35.99 o
1 2 13 1865.46 1913.84 28.73 o
3 2 13 849.75 844.72 26.36 o
0 3 13 2831.48 2844.43 72.88 o
2 3 13 1377.03 1382.55 31.46 o
1 4 13 1467.06 1421.79 36.70 o
0 5 13 981.47 940.82 53.83 o
0 0 14 2832.12 3039.73 93.29 o
2 0 14 1105.63 1089.30 43.13 o
1 1 14 164.87 171.93 12.30 o
3 1 14 68.13 66.55 14.07 o
0 2 14 907.50 941.53 33.29 o
2 2 14 1635.60 1686.04 45.13 o
1 3 14 20.14 37.61 13.53 o
0 4 14 1033.06 1021.77 40.70 o
1 0 15 73.65 94.99 17.05 o
0 1 15 1898.86 1953.68 58.51 o
2 1 15 1352.31 1400.10 43.43 o
1 2 15 242.78 261.17 15.28 o
0 3 15 752.02 766.10 38.63 o
0 0 16 26.75 -6.88 28.55 o
1 1 16 1902.46 1972.04 54.32 o