#------------------------------------------------------------------------------ #$Date: 2022-07-23 07:24:42 +0300 (Sat, 23 Jul 2022) $ #$Revision: 276904 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/1/56/73/1567378.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_1567378 _cell_angle_alpha 90.000 _cell_angle_beta 90.062 _cell_angle_gamma 90.000 _cell_length_a 26.8500 _cell_length_b 15.6862 _cell_length_c 13.5175 _exptl_crystal_F_000 9168.69 _reflns_d_resolution_high 0.8378 _cod_data_source_file wm4164Isup4.hkl _cod_data_source_block I _shelx_title ' trans_a.res in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 3571.91 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 4 0 0 203.29 610.48 122.10 o 6 0 0 6698.85 7936.23 244.19 o 8 0 0 335113.16 364785.69 4029.16 o 10 0 0 478762.66 478444.66 5738.50 o 12 0 0 10590.22 11232.81 610.48 o 14 0 0 982.77 1587.25 488.38 o 16 0 0 3630409.50 3672642.25 41756.77 o 18 0 0 24149.73 25395.93 976.77 o 20 0 0 6.34 1343.05 976.77 o 22 0 0 29489.10 30646.05 1465.15 o 24 0 0 6198529.00 6316480.50 74466.24 o 26 0 0 21966.16 27349.46 3907.07 o 28 0 0 2173.71 976.77 4761.74 o 30 0 0 2002.27 4761.74 4029.16 o 3 1 0 1341.51 1596.64 122.10 o 4 1 0 544.79 677.08 86.33 o 5 1 0 1268.52 2016.43 86.33 o 6 1 0 4608.32 5678.11 172.67 o 7 1 0 8331.91 8974.46 259.00 o 8 1 0 138612.67 137129.47 1163.12 o 9 1 0 67143.03 66203.80 730.04 o 10 1 0 10630.33 11844.83 381.36 o 11 1 0 974055.12 976032.81 7804.36 o 12 1 0 128814.62 128432.70 1295.02 o 13 1 0 417087.38 409428.91 3409.40 o 14 1 0 2283.48 2930.30 431.67 o 15 1 0 9523.97 10822.38 518.01 o 16 1 0 15227.05 15300.87 643.21 o 17 1 0 7639.70 8679.92 556.21 o 18 1 0 2434.92 3963.27 671.53 o 19 1 0 8786.09 11349.63 793.62 o 20 1 0 525.20 2234.29 915.72 o 21 1 0 18605.09 23392.17 903.44 o 22 1 0 2067.82 1831.44 777.01 o 23 1 0 4185.04 5396.64 1037.81 o 24 1 0 114673.93 119199.41 2066.64 o 25 1 0 15155.30 19244.86 1959.83 o 26 1 0 142.15 6168.75 2718.52 o 27 1 0 8147.77 8909.78 3250.16 o 28 1 0 74.63 5694.71 3641.63 o 29 1 0 905.60 488.38 3927.52 o 30 1 0 1106.33 4262.05 3772.15 o 31 1 0 1213.98 5011.88 3427.41 o 0 2 0 7076.71 8180.42 244.19 o 1 2 0 454.77 638.66 109.21 o 2 2 0 5718.65 5922.28 172.67 o 3 2 0 1222.56 1718.06 122.10 o 4 2 0 1331.17 1284.91 86.33 o 5 2 0 505.16 732.57 86.33 o 6 2 0 10803.47 11232.81 259.00 o 7 2 0 1106.74 2022.21 366.29 o 8 2 0 5309.40 5937.38 305.24 o 9 2 0 2614.60 3585.69 293.03 o 10 2 0 14035.99 16456.89 468.98 o 11 2 0 363005.12 356387.91 2977.61 o 12 2 0 82133.48 77947.16 949.68 o 13 2 0 81667.98 78870.95 1036.02 o 14 2 0 58.20 610.48 431.67 o 15 2 0 2611.00 2713.45 468.98 o 16 2 0 402.80 1220.96 518.01 o 17 2 0 13775.74 14358.99 690.68 o 18 2 0 9334.95 11681.36 976.77 o 19 2 0 4637.17 4211.02 643.21 o 20 2 0 30.19 1206.59 730.04 o 21 2 0 20168.89 22408.74 863.35 o 22 2 0 12992.06 16312.10 850.47 o 23 2 0 21323.51 24485.12 2014.58 o 24 2 0 28816.32 28420.83 1349.27 o 25 2 0 1340.35 3543.62 1842.68 o 26 2 0 57.30 5005.93 2590.04 o 27 2 0 24878.60 28212.64 5189.07 o 28 2 0 16039.48 15188.68 4273.35 o 29 2 0 415.04 7767.17 3363.74 o 30 2 0 843.53 2525.30 3511.39 o 31 2 0 1816.29 8974.04 3367.06 o 1 3 0 12691.13 12351.02 488.38 o 2 3 0 1821.64 2829.44 259.00 o 3 3 0 3893.56 5901.30 488.38 o 4 3 0 8599.06 8743.64 305.24 o 5 3 0 267.97 572.91 305.24 o 6 3 0 31490.69 29673.81 431.67 o 7 3 0 115.64 732.57 259.00 o 8 3 0 639.51 1122.55 293.03 o 9 3 0 7672.42 9061.49 488.38 o 10 3 0 434.98 732.57 293.03 o 11 3 0 34559.68 32646.93 609.54 o 12 3 0 1.12 976.77 366.29 o 13 3 0 14512.98 15802.30 556.21 o 14 3 0 4308.60 4823.56 518.01 o 15 3 0 7867.23 8323.10 915.72 o 16 3 0 209.38 1220.96 518.01 o 17 3 0 3316.25 5032.73 604.34 o 18 3 0 85502.32 78801.07 1208.69 o 19 3 0 7.41 1253.52 643.21 o 20 3 0 14506.66 15090.94 690.68 o 21 3 0 2216.69 3383.80 690.68 o 22 3 0 186.38 1282.01 850.47 o 23 3 0 24839.15 26416.78 1159.91 o 24 3 0 1540.20 3296.59 1036.02 o 25 3 0 1692.27 3747.97 1422.56 o 26 3 0 1030.51 7238.54 2947.44 o 27 3 0 3047.80 6064.09 2760.68 o 28 3 0 4.67 2834.75 3047.13 o 29 3 0 219.34 11140.28 4094.77 o 30 3 0 692.32 4190.64 3418.68 o 31 3 0 1845.54 2232.61 2637.27 o 0 4 0 27.48 610.48 366.29 o 1 4 0 1452.15 2031.50 218.41 o 2 4 0 1215.82 1913.24 203.18 o 3 4 0 8173.38 11244.76 366.29 o 4 4 0 1012977.88 1030885.38 8501.02 o 5 4 0 1303.27 3103.45 203.18 o 6 4 0 25812.01 25668.61 854.67 o 7 4 0 42619.69 39996.02 643.21 o 8 4 0 5400.00 7966.28 488.38 o 9 4 0 47182.08 46243.17 643.21 o 10 4 0 103570.75 99178.53 1025.27 o 11 4 0 143.97 1452.52 610.48 o 12 4 0 440417.03 439357.34 3440.46 o 13 4 0 14497.88 14411.45 518.01 o 14 4 0 5832.62 6504.09 468.98 o 15 4 0 27147.00 30341.92 777.01 o 16 4 0 2173.51 3611.14 604.34 o 17 4 0 47245.89 43917.98 1037.81 o 18 4 0 43617.36 40934.61 1076.60 o 19 4 0 309.69 1404.10 604.34 o 20 4 0 138837.92 145665.94 1768.28 o 21 4 0 1278.23 2625.06 863.35 o 22 4 0 79.18 122.10 1112.42 o 23 4 0 5740.35 5653.84 1076.60 o 24 4 0 5433.59 5683.89 1587.25 o 25 4 0 15168.73 15189.76 2027.49 o 26 4 0 838.60 1468.41 3195.46 o 27 4 0 282.02 1111.58 3880.88 o 28 4 0 3063.10 5486.78 5555.36 o 29 4 0 994.22 2343.92 2740.81 o 30 4 0 1653.99 2060.37 3140.89 o 31 4 0 162.03 5567.57 2796.93 o 1 5 0 25647.87 25369.58 1709.34 o 2 5 0 35926.74 34554.84 518.01 o 3 5 0 28691.40 24370.51 549.43 o 4 5 0 38274.05 39856.27 643.21 o 5 5 0 10122.23 11468.20 406.36 o 6 5 0 6420.03 7814.13 314.09 o 7 5 0 228.18 907.00 293.03 o 8 5 0 478.41 750.02 293.03 o 9 5 0 2634.99 4703.31 488.38 o 10 5 0 57621.33 56177.16 816.78 o 11 5 0 1262.33 895.37 496.77 o 12 5 0 26979.65 28297.74 1709.34 o 13 5 0 466.77 783.45 496.77 o 14 5 0 6175.12 6097.61 517.69 o 15 5 0 5762.55 5160.06 793.62 o 16 5 0 583.16 1021.16 468.98 o 17 5 0 2067.84 1540.29 556.21 o 18 5 0 10353.55 10487.28 674.64 o 19 5 0 38318.09 37298.76 1112.42 o 20 5 0 8687.79 9816.21 990.04 o 21 5 0 25025.73 22735.06 1163.12 o 22 5 0 5472.35 6348.98 1122.35 o 23 5 0 3657.86 4897.40 1249.62 o 24 5 0 2054.90 1814.48 1546.84 o 25 5 0 3759.70 2789.13 2619.93 o 26 5 0 16256.36 25602.60 4334.40 o 27 5 0 222.46 19428.58 16788.18 o 28 5 0 15973.25 18983.99 5452.95 o 29 5 0 1428.52 3160.13 3500.87 o 30 5 0 2298.68 2308.72 2710.43 o 0 6 0 5375.09 4151.26 610.48 o 1 6 0 43372.55 45543.05 777.01 o 2 6 0 22036.79 24774.38 556.21 o 3 6 0 69138.73 70247.58 816.78 o 4 6 0 60596.25 60350.68 1581.14 o 5 6 0 20400.79 21189.07 793.62 o 6 6 0 1518.33 1192.78 549.43 o 7 6 0 188.29 830.25 336.67 o 8 6 0 5814.10 4834.54 468.98 o 9 6 0 4937.60 5174.54 488.38 o 10 6 0 53865.47 48838.33 903.44 o 11 6 0 139.34 910.17 468.98 o 12 6 0 23518.68 23491.55 789.95 o 13 6 0 1243.48 1831.44 586.06 o 14 6 0 104.72 1133.75 586.06 o 15 6 0 527.70 1549.09 674.64 o 16 6 0 3819.08 5226.03 762.73 o 17 6 0 6998.96 6346.08 850.47 o 18 6 0 1281.18 3052.40 903.44 o 19 6 0 114230.29 112901.32 2014.58 o 20 6 0 113.10 2021.91 1056.07 o 21 6 0 7637.12 10511.15 2319.82 o 22 6 0 72.46 1855.07 1336.10 o 23 6 0 4133.13 3200.39 1422.56 o 24 6 0 13333.24 11896.47 1700.95 o 25 6 0 3513.36 3136.60 2443.31 o 26 6 0 18965.90 12820.06 8424.61 o 27 6 0 276.51 0.00 6471.08 o 28 6 0 47021.00 47505.20 4273.35 o 29 6 0 12233.98 15275.56 5005.93 o 30 6 0 5465.39 10349.51 12514.82 o 1 7 0 51.51 1782.60 643.21 o 2 7 0 57222.34 54152.86 777.01 o 3 7 0 32585.00 33281.93 643.21 o 4 7 0 47628.08 45236.58 777.01 o 5 7 0 1090771.00 1078575.50 12148.55 o 6 7 0 1156.43 1098.86 793.62 o 7 7 0 11383.62 13494.66 628.18 o 8 7 0 1035.24 847.89 569.79 o 9 7 0 7455.93 8553.57 1159.91 o 10 7 0 2935.48 2875.60 549.43 o 11 7 0 36118.97 33273.91 777.01 o 12 7 0 3522.54 3480.80 518.01 o 13 7 0 27945.18 29473.46 1037.81 o 14 7 0 1850.21 1640.66 1037.81 o 15 7 0 2365.35 2719.83 730.04 o 16 7 0 70848.94 66725.50 1336.10 o 17 7 0 8669.13 9813.04 990.04 o 18 7 0 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3498.31 990.04 o 18 8 0 177780.98 171846.66 2955.16 o 19 8 0 38892.35 39119.71 1700.95 o 20 8 0 6435.42 10572.16 1663.74 o 21 8 0 4055.64 5721.79 1553.90 o 22 8 0 4952.65 6325.16 1730.72 o 23 8 0 3221.82 3284.38 2686.11 o 24 8 0 1498937.38 1499605.50 73617.65 o 25 8 0 958.17 13722.63 3921.83 o 26 8 0 1511.71 5245.76 4212.31 o 27 8 0 12.88 13022.77 7081.56 o 28 8 0 1004.61 6083.63 2937.00 o 1 9 0 19651.52 19553.83 1709.34 o 2 9 0 1470.46 1098.86 610.48 o 3 9 0 8335.13 10306.70 1404.10 o 4 9 0 526.53 2372.91 1282.01 o 5 9 0 116988.90 110581.97 10866.53 o 6 9 0 92301.88 88752.95 1467.69 o 7 9 0 57679.82 54455.00 1036.02 o 8 9 0 1435.47 2360.52 655.23 o 9 9 0 19990.40 21148.88 850.47 o 10 9 0 19090.49 20462.66 1220.96 o 11 9 0 182624.17 187287.11 2153.19 o 12 9 0 68692.52 63662.22 1295.02 o 13 9 0 174325.59 173864.58 2158.37 o 14 9 0 16967.65 17190.14 1098.86 o 15 9 0 8652.28 8871.17 1146.00 o 16 9 0 81159.59 76892.10 2200.27 o 17 9 0 22436.37 24855.26 2197.72 o 18 9 0 42465.58 45061.36 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o 19 10 0 14763.85 14068.19 1783.53 o 20 10 0 3666.11 2161.55 1886.08 o 21 10 0 25438.91 28513.84 7569.94 o 22 10 0 59157.28 58386.05 4877.73 o 23 10 0 8038.05 8922.22 2103.33 o 24 10 0 365.30 1112.82 3018.02 o 25 10 0 4629.43 2945.19 2959.24 o 26 10 0 292.82 4168.93 4822.78 o 27 10 0 23543.27 18495.51 2977.61 o 1 11 0 4165.64 5572.40 1465.15 o 2 11 0 1490.65 2848.90 873.65 o 3 11 0 10669.30 10357.00 1037.81 o 4 11 0 21.58 1348.36 924.34 o 5 11 0 2638.73 2319.82 1066.05 o 6 11 0 19203.72 21610.96 1220.96 o 7 11 0 1483.75 2432.98 1057.82 o 8 11 0 701.82 1864.19 1648.29 o 9 11 0 52822.98 52532.20 1376.12 o 10 11 0 6627.64 8761.83 1098.86 o 11 11 0 1578.15 2749.60 1076.60 o 12 11 0 10738.58 10548.45 1144.09 o 13 11 0 1107.27 872.76 1163.12 o 14 11 0 33038.47 32782.50 2441.92 o 15 11 0 19996.91 21414.74 2808.20 o 16 11 0 1224.10 2635.48 1730.72 o 17 11 0 426.92 3678.53 1681.87 o 18 11 0 29238.46 28742.25 1994.65 o 19 11 0 2550.08 0.00 2104.77 o 20 11 0 6666.93 8764.95 2231.45 o 21 11 0 7359.40 4328.30 2104.80 o 22 11 0 790.22 3136.92 2070.74 o 23 11 0 1483.18 3456.25 2166.09 o 24 11 0 153.98 5069.08 3438.01 o 25 11 0 593.56 7343.19 4517.18 o 0 12 0 6406.68 18558.56 2686.11 o 1 12 0 285.75 2808.20 1146.00 o 2 12 0 94.79 1906.57 971.16 o 3 12 0 28658.26 33364.88 1330.82 o 4 12 0 640816.94 616873.38 6096.78 o 5 12 0 12453.97 14697.30 1112.42 o 6 12 0 19532.60 22081.50 1404.10 o 7 12 0 19270.91 19164.01 1219.08 o 8 12 0 2067.81 2093.07 1067.31 o 9 12 0 16951.33 17916.53 2869.25 o 10 12 0 35963.48 39474.98 1681.87 o 11 12 0 1795.28 2283.64 1163.12 o 12 12 0 109349.17 100158.23 2113.88 o 13 12 0 39964.76 41796.41 3601.83 o 14 12 0 39.05 2480.63 1770.39 o 15 12 0 18722.87 16457.41 2051.93 o 16 12 0 5149.96 6239.86 3540.78 o 17 12 0 5225.79 6554.87 2502.96 o 18 12 0 431.38 3479.73 2023.91 o 19 12 0 5108.07 8113.27 2869.25 o 20 12 0 195390.22 189285.67 4039.10 o 21 12 0 1789.73 4515.20 2200.22 o 22 12 0 1874.90 4122.40 2625.06 o 23 12 0 6534.98 5193.59 2311.91 o 24 12 0 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4118.35 5372.22 o 6 14 0 1698.60 3856.95 2054.06 o 7 14 0 10297.98 15267.53 2040.54 o 8 14 0 15887.92 17303.34 2004.15 o 9 14 0 30056.74 32184.61 2255.18 o 10 14 0 20386.67 18067.29 2808.20 o 11 14 0 16705.41 16240.86 1693.76 o 12 14 0 3861.20 4486.24 1603.67 o 13 14 0 631.69 2133.00 2803.09 o 14 14 0 12.40 3576.69 2333.93 o 15 14 0 33136.57 31731.94 6715.27 o 16 14 0 129.90 2768.82 2477.54 o 17 14 0 920.17 5987.58 2804.18 o 18 14 0 415.50 1646.32 2353.61 o 19 14 0 2240.06 6534.94 2528.89 o 20 14 0 5409.25 10369.42 3235.54 o 21 14 0 952.58 3657.57 2653.93 o 1 15 0 471.13 2075.63 1790.64 o 2 15 0 6111.95 6554.33 1892.49 o 3 15 0 96421.17 97975.53 2710.31 o 4 15 0 8453.39 7571.94 3846.02 o 5 15 0 74276.99 75622.03 3006.95 o 6 15 0 2955.15 4545.29 2075.63 o 7 15 0 3759.57 3405.60 1986.17 o 8 15 0 3677.67 6745.79 2223.04 o 9 15 0 5044.18 8032.72 2282.08 o 10 15 0 3179.21 1404.10 1985.70 o 11 15 0 48789.29 51882.32 2808.20 o 12 15 0 18997.66 22310.49 4090.21 o 13 15 0 40784.64 48771.78 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