#------------------------------------------------------------------------------
#$Date: 2024-02-21 05:19:53 +0200 (Wed, 21 Feb 2024) $
#$Revision: 289909 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/30/2023042.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_2023042
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   6.6117
_cell_length_b                   10.1482
_cell_length_c                   28.1444
_exptl_crystal_F_000             1080.00
_reflns_d_resolution_high        0.7712
_cod_data_source_file            dj20732sup3.hkl
_cod_data_source_block           2
_shelx_title                     ' jer1101 in P 21 21 21'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            325.86
_shelx_f_squared_multiplier      1.000
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, 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 3057.18 3186.40 92.56 o
6 0 0 23129.68 25752.73 895.24 o
8 0 0 7327.86 8263.72 404.96 o
1 1 0 28528.56 28548.17 413.24 o
2 1 0 36.90 164.06 8.34 o
3 1 0 5166.44 5482.09 92.10 o
4 1 0 2.22 116.77 13.90 o
5 1 0 14354.60 15234.66 310.24 o
6 1 0 249.75 282.33 36.16 o
7 1 0 9159.22 9912.66 296.57 o
8 1 0 1.60 44.48 36.14 o
0 2 0 16621.48 15611.59 252.82 o
1 2 0 591.32 732.81 710.47 o
2 2 0 13396.93 12795.61 177.27 o
3 2 0 1742.14 1734.34 36.37 o
4 2 0 4089.46 4189.44 87.16 o
5 2 0 1400.64 1475.45 50.20 o
6 2 0 3750.28 3892.92 124.63 o
7 2 0 642.55 755.66 54.27 o
8 2 0 2756.73 2670.71 134.02 o
1 3 0 49965.40 50071.85 715.48 o
2 3 0 5699.25 6126.48 92.46 o
3 3 0 1124.38 1058.93 27.90 o
4 3 0 934.14 869.56 29.26 o
5 3 0 2203.52 2240.61 64.26 o
6 3 0 202.51 187.74 26.42 o
7 3 0 1815.92 1998.17 90.64 o
8 3 0 1.00 -51.43 51.43 o
0 4 0 4086.04 3925.25 73.58 o
1 4 0 126.47 127.96 5.56 o
2 4 0 9648.61 10382.96 139.36 o
3 4 0 647.67 594.70 19.50 o
4 4 0 758.84 792.45 27.85 o
5 4 0 240.37 190.54 20.86 o
6 4 0 25.32 120.94 26.41 o
7 4 0 631.06 633.16 51.49 o
8 4 0 271.01 339.32 57.02 o
1 5 0 7617.04 7566.39 106.93 o
2 5 0 9909.61 10262.67 146.02 o
3 5 0 1438.22 1405.16 34.88 o
4 5 0 959.88 902.77 29.26 o
5 5 0 272.99 251.75 23.64 o
6 5 0 241.69 204.43 29.20 o
7 5 0 2111.46 1891.43 90.67 o
0 6 0 25834.10 25294.96 482.42 o
1 6 0 575.19 545.83 13.92 o
2 6 0 4248.93 4255.41 66.07 o
3 6 0 8737.82 8664.36 181.63 o
4 6 0 620.94 534.51 23.66 o
5 6 0 3962.76 4030.93 110.65 o
6 6 0 4370.43 4267.49 155.46 o
7 6 0 41.91 51.44 68.12 o
1 7 0 18470.22 18741.82 255.82 o
2 7 0 10216.53 10388.70 148.04 o
3 7 0 3930.70 4056.00 77.11 o
4 7 0 6769.19 7067.51 162.00 o
5 7 0 724.63 675.08 52.89 o
6 7 0 99.37 45.88 31.98 o
7 7 0 3353.63 2752.51 201.20 o
0 8 0 3511.99 3533.82 81.27 o
1 8 0 4419.89 4600.33 78.61 o
2 8 0 3385.37 3486.38 91.01 o
3 8 0 11343.82 11995.11 447.74 o
4 8 0 581.83 563.60 47.31 o
5 8 0 3430.91 3632.67 139.83 o
6 8 0 2839.66 2410.11 129.86 o
1 9 0 3967.28 3958.47 106.49 o
2 9 0 6697.72 6790.25 164.76 o
3 9 0 10.60 12.51 27.80 o
4 9 0 6987.59 7352.48 234.95 o
5 9 0 842.06 988.32 73.78 o
6 9 0 1154.12 1030.48 87.73 o
0 10 0 739.58 1028.70 86.31 o
1 10 0 310.80 393.62 30.60 o
2 10 0 142.81 197.44 36.15 o
3 10 0 1611.99 1794.02 85.03 o
4 10 0 140.57 171.02 43.10 o
5 10 0 517.66 524.49 65.39 o
1 11 0 66.39 -6.95 38.93 o
2 11 0 61.55 69.51 66.73 o
3 11 0 159.59 226.64 63.96 o
4 11 0 302.41 290.67 98.74 o
0 12 0 0.13 152.91 73.68 o
1 12 0 8.49 80.63 58.38 o
2 12 0 136.38 15.29 88.99 o
3 12 0 143.92 134.87 69.52 o
1 13 0 24.90 51.44 84.80 o
1 0 1 4278.24 4197.13 85.83 o
2 0 1 829.28 835.20 15.36 o
3 0 1 60899.28 60359.02 1377.92 o
4 0 1 1194.53 1181.51 36.27 o
5 0 1 12406.90 12369.85 251.75 o
6 0 1 714.44 721.10 50.12 o
7 0 1 90.24 68.13 29.20 o
8 0 1 180.33 225.26 54.23 o
-8 1 1 1564.21 1647.14 96.15 o
-7 1 1 210.20 140.45 31.98 o
-6 1 1 3386.87 3027.07 109.16 o
-5 1 1 91.44 154.33 26.42 o
-4 1 1 36764.05 35005.17 668.76 o
-3 1 1 1337.20 1390.09 26.54 o
-2 1 1 41135.88 40338.72 586.90 o
-1 1 1 7598.58 7031.03 107.00 o
0 1 1 1076.08 9295.11 9252.68 o
1 1 1 7633.90 7144.57 101.09 o
2 1 1 41762.83 40696.68 655.32 o
3 1 1 1436.89 1545.73 29.35 o
4 1 1 36841.04 36583.54 701.03 o
5 1 1 79.79 93.15 18.07 o
6 1 1 3373.80 3365.66 111.96 o
7 1 1 198.08 162.70 38.94 o
8 1 1 1611.07 1389.44 87.80 o
-8 2 1 249.26 226.67 44.50 o
-7 2 1 1687.57 1737.13 85.04 o
-6 2 1 218.79 276.75 37.55 o
-5 2 1 8566.92 9224.60 201.24 o
-4 2 1 638.70 704.64 25.07 o
-3 2 1 27130.66 26702.09 397.63 o
-2 2 1 4010.95 4018.94 68.00 o
0 2 1 7.26 31.97 2.78 o
2 2 1 4299.58 4347.72 68.09 o
3 2 1 26601.50 25964.59 357.61 o
4 2 1 630.48 566.76 23.67 o
5 2 1 8169.48 8226.73 178.41 o
6 2 1 246.64 176.63 25.03 o
7 2 1 1736.14 1855.79 86.45 o
8 2 1 260.63 233.63 47.28 o
-8 3 1 756.16 862.87 76.54 o
-7 3 1 273.11 261.46 41.72 o
-6 3 1 3520.73 3684.82 124.55 o
-5 3 1 153.47 172.43 22.25 o
-4 3 1 3125.26 2882.91 64.47 o
-3 3 1 2511.70 2648.60 56.06 o
-2 3 1 11689.06 11816.83 165.92 o
-1 3 1 3941.87 4001.18 59.57 o
0 3 1 24510.05 23303.79 307.40 o
1 3 1 3919.96 3952.52 59.56 o
2 3 1 11166.22 11402.85 159.79 o
3 3 1 2213.00 2279.27 44.80 o
4 3 1 3243.16 3060.44 67.29 o
5 3 1 117.71 143.22 19.47 o
6 3 1 3524.89 3701.64 102.16 o
7 3 1 266.64 335.17 44.50 o
8 3 1 778.42 624.90 64.02 o
-8 4 1 5.98 -51.43 51.43 o
-7 4 1 1442.60 1484.01 78.03 o
-6 4 1 859.80 749.07 41.77 o
-5 4 1 1749.58 1806.85 54.41 o
-4 4 1 6049.85 6050.65 115.68 o
-3 4 1 159.00 161.33 12.52 o
-2 4 1 1511.54 1502.29 26.55 o
-1 4 1 7694.93 7642.16 117.55 o
0 4 1 315.34 295.11 9.74 o
1 4 1 6718.60 6539.25 85.69 o
2 4 1 1643.59 1681.94 30.76 o
3 4 1 162.79 178.02 13.91 o
4 4 1 6222.22 6064.44 117.14 o
5 4 1 1795.88 1784.70 57.21 o
6 4 1 816.28 735.09 40.37 o
7 4 1 1445.53 1548.12 68.28 o
8 4 1 2.56 88.97 61.16 o
-7 5 1 352.01 262.88 45.90 o
-6 5 1 1710.42 1641.17 64.14 o
-5 5 1 1105.61 971.06 43.19 o
-4 5 1 4549.58 4376.67 91.30 o
-3 5 1 3050.93 3018.40 64.46 o
-2 5 1 5480.66 5430.63 81.96 o
-1 5 1 8591.51 9041.37 130.14 o
0 5 1 14442.82 14266.80 199.97 o
1 5 1 8158.55 8480.37 121.39 o
2 5 1 5832.73 5870.55 87.70 o
3 5 1 3163.00 3153.84 64.48 o
4 5 1 4871.93 4936.47 96.99 o
5 5 1 1038.52 1018.29 43.18 o
6 5 1 1638.20 1452.74 57.16 o
7 5 1 330.21 239.23 34.77 o
-7 6 1 967.59 888.24 96.06 o
-6 6 1 3136.76 3410.16 104.82 o
-5 6 1 6689.60 7426.02 173.16 o
-4 6 1 2068.72 2069.22 60.04 o
-3 6 1 12210.77 12596.41 220.26 o
-2 6 1 1717.52 1625.48 34.91 o
-1 6 1 3864.31 3851.24 60.44 o
0 6 1 6615.73 6751.86 92.12 o
1 6 1 3913.33 3923.47 67.48 o
2 6 1 1648.39 1581.90 27.92 o
3 6 1 12018.93 12513.72 250.19 o
4 6 1 2006.71 2017.30 58.63 o
5 6 1 6222.87 6671.26 165.97 o
6 6 1 2979.12 3135.39 115.97 o
7 6 1 993.13 825.62 73.79 o
-7 7 1 3199.86 3613.74 231.88 o
-6 7 1 904.44 911.88 64.04 o
-5 7 1 2937.66 3060.46 118.79 o
-4 7 1 8439.94 8585.52 192.20 o
-3 7 1 777.86 750.54 20.89 o
-2 7 1 7795.93 7989.82 118.91 o
-1 7 1 17857.45 18386.33 274.31 o
0 7 1 90.83 84.82 8.34 o
1 7 1 17947.35 19155.21 287.44 o
2 7 1 7566.90 7556.91 168.37 o
3 7 1 726.53 643.24 18.10 o
4 7 1 8278.08 8523.50 186.49 o
5 7 1 2898.64 2910.73 113.19 o
6 7 1 964.98 843.74 59.87 o
7 7 1 3433.01 3893.09 170.48 o
-6 8 1 2656.31 2825.41 140.99 o
-5 8 1 1816.44 1881.07 93.43 o
-4 8 1 255.09 321.26 37.55 o
-3 8 1 4534.62 4330.08 186.56 o
-2 8 1 6199.37 6437.99 105.63 o
-1 8 1 3448.49 3406.77 57.43 o
0 8 1 9923.43 10669.00 153.49 o
1 8 1 3342.93 3026.44 81.23 o
2 8 1 6285.49 6464.50 187.36 o
3 8 1 4696.33 4857.63 207.66 o
4 8 1 217.66 276.74 36.16 o
5 8 1 1955.07 1877.33 94.84 o
6 8 1 2498.65 2639.09 133.98 o
-6 9 1 280.35 324.03 65.36 o
-5 9 1 2073.73 2090.78 108.79 o
-4 9 1 2794.00 3018.57 118.73 o
-3 9 1 356.56 339.41 34.78 o
-2 9 1 1838.25 1542.96 72.54 o
-1 9 1 5217.57 5420.77 130.64 o
0 9 1 783.26 803.37 29.24 o
1 9 1 4784.94 5257.52 126.32 o
2 9 1 1764.37 1718.49 59.98 o
3 9 1 397.09 450.72 41.73 o
4 9 1 2680.77 2846.20 111.73 o
5 9 1 2145.39 2089.62 110.20 o
6 9 1 253.69 196.08 72.31 o
-5 10 1 54.42 83.41 51.44 o
-4 10 1 512.57 598.24 59.82 o
-3 10 1 1238.36 1384.70 126.77 o
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-1 10 1 160.75 207.19 26.42 o
0 10 1 4406.12 4577.32 152.76 o
1 10 1 217.16 171.05 23.64 o
2 10 1 1627.33 1560.07 78.07 o
3 10 1 1322.48 1224.68 66.88 o
4 10 1 485.20 486.92 47.30 o
5 10 1 60.90 108.44 44.49 o
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0 11 1 196.82 191.90 36.15 o
1 11 1 1003.69 853.59 61.27 o
2 11 1 240.57 298.99 77.88 o
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-3 12 1 101.91 132.08 69.52 o
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4 0 2 2267.16 2145.01 54.57 o
5 0 2 217.79 246.17 20.86 o
6 0 2 8021.43 8321.17 240.09 o
7 0 2 71.66 22.24 27.81 o
8 0 2 1913.49 1673.15 98.99 o
-8 1 2 230.31 314.28 50.06 o
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-6 1 2 825.31 701.76 47.34 o
-5 1 2 6884.33 6797.63 192.08 o
-4 1 2 3891.83 4122.43 82.93 o
-3 1 2 13681.91 13434.40 173.66 o
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-1 1 2 33138.80 32460.83 601.52 o
1 1 2 34469.32 34384.06 632.49 o
2 1 2 799.14 770.60 16.75 o
3 1 2 13611.39 13447.25 208.63 o
4 1 2 3600.17 3633.14 67.41 o
5 1 2 6473.76 6667.12 146.75 o
6 1 2 828.99 817.34 37.59 o
7 1 2 3672.04 3943.80 144.10 o
8 1 2 244.46 159.92 38.94 o
-8 2 2 1713.97 1361.76 80.84 o
-7 2 2 348.55 339.39 43.12 o
-6 2 2 4154.66 4323.33 140.14 o
-5 2 2 529.25 591.51 36.19 o
-4 2 2 13376.86 13167.97 233.39 o
-3 2 2 233.12 210.08 11.13 o
-2 2 2 31689.87 31009.33 507.21 o
-1 2 2 3790.52 3891.76 55.58 o
0 2 2 24144.55 22913.99 332.16 o
1 2 2 3999.59 4153.81 65.64 o
2 2 2 30686.32 29844.03 434.28 o
3 2 2 264.07 251.84 11.13 o
4 2 2 13550.22 13222.86 213.32 o
5 2 2 646.20 549.90 30.63 o
6 2 2 4429.92 4449.02 113.57 o
7 2 2 380.89 242.04 44.51 o
8 2 2 1723.03 1686.54 96.17 o
-8 3 2 271.24 197.48 47.28 o
-7 3 2 653.60 715.31 57.06 o
-6 3 2 2185.61 2197.17 92.13 o
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-3 3 2 28944.88 28292.56 417.94 o
-2 3 2 5883.93 5815.96 78.27 o
-1 3 2 4678.48 4435.59 66.88 o
0 3 2 10354.67 9905.24 126.42 o
1 3 2 5041.52 5022.23 84.11 o
2 3 2 5594.33 5603.30 85.29 o
3 3 2 29024.22 28091.16 383.19 o
4 3 2 591.90 609.81 20.88 o
5 3 2 13704.35 14217.78 300.65 o
6 3 2 2066.39 2111.54 69.78 o
7 3 2 619.64 551.06 40.36 o
8 3 2 254.45 241.97 57.02 o
-8 4 2 770.10 814.16 69.59 o
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-5 4 2 1453.53 1436.20 48.80 o
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0 4 2 277.89 261.65 6.96 o
1 4 2 4196.68 4205.79 66.44 o
2 4 2 40869.21 40880.54 663.63 o
3 4 2 44.14 62.56 9.73 o
4 4 2 27963.55 28994.46 564.94 o
5 4 2 1485.40 1377.73 50.20 o
6 4 2 2838.75 2853.53 86.64 o
7 4 2 2020.13 1976.39 75.32 o
8 4 2 789.49 789.13 111.34 o
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0 5 2 17277.56 16874.49 232.63 o
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-1 11 2 1052.14 1004.06 66.84 o
0 11 2 3022.17 3437.41 139.73 o
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2 11 2 1146.67 1073.82 107.24 o
3 11 2 432.29 474.35 65.38 o
4 11 2 682.99 642.90 52.88 o
-3 12 2 631.79 695.72 116.88 o
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0 12 2 22.11 126.50 76.46 o
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-1 13 2 15.67 155.69 80.63 o
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3 0 3 3120.45 3366.69 54.85 o
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