#------------------------------------------------------------------------------ #$Date: 2025-06-27 05:15:30 +0300 (Fri, 27 Jun 2025) $ #$Revision: 300243 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/31/28/2312872.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_2312872 _cell_angle_alpha 90.000 _cell_angle_beta 115.308 _cell_angle_gamma 90.000 _cell_length_a 11.5376 _cell_length_b 9.8994 _cell_length_c 8.6624 _exptl_crystal_F_000 544.00 _reflns_d_resolution_high 0.7876 _cod_data_source_file zo3066Isup2.hkl _cod_data_source_block I _shelx_title ' mo_EG77A_0m_a.res in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 245.87 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 2 0 0 1248.90 1705.79 10.91 o 4 0 0 1349.18 920.86 5.77 o 6 0 0 34154.59 34676.44 148.93 o 8 0 0 903.14 765.56 9.40 o 10 0 0 6278.58 6366.57 43.23 o 12 0 0 911.70 939.14 16.42 o 1 1 0 19190.60 18673.92 107.90 o 3 1 0 4929.33 4518.49 14.28 o 5 1 0 16098.59 16092.92 49.32 o 7 1 0 6004.26 5862.45 20.79 o 9 1 0 2441.56 2454.02 13.73 o 11 1 0 2357.08 2372.95 18.41 o 13 1 0 1705.83 1696.03 18.34 o 0 2 0 8397.97 9499.53 101.78 o 2 2 0 49874.50 47679.30 296.58 o 4 2 0 8010.89 8251.60 25.24 o 6 2 0 260.52 173.18 2.49 o 8 2 0 12560.48 12728.84 47.18 o 10 2 0 290.63 300.42 9.96 o 12 2 0 2365.55 2357.53 17.57 o 1 3 0 3922.92 3908.28 15.71 o 3 3 0 18324.21 18777.05 110.77 o 5 3 0 44.54 60.13 2.09 o 7 3 0 4881.06 4903.85 24.04 o 9 3 0 2165.58 2122.58 12.81 o 11 3 0 629.06 650.21 9.08 o 0 4 0 9872.06 9750.92 34.85 o 2 4 0 707.11 858.85 3.95 o 4 4 0 5210.45 5453.91 17.84 o 6 4 0 4151.44 4274.04 17.30 o 8 4 0 617.44 611.65 6.28 o 10 4 0 2097.93 2052.59 15.48 o 12 4 0 175.60 197.53 7.62 o 1 5 0 1034.91 988.24 4.07 o 3 5 0 816.17 835.69 4.19 o 5 5 0 4180.62 4287.32 16.90 o 7 5 0 1210.18 1269.94 7.93 o 9 5 0 590.57 589.57 6.96 o 11 5 0 412.29 416.45 8.72 o 0 6 0 5883.29 5968.34 21.90 o 2 6 0 897.74 983.99 4.58 o 4 6 0 16.80 24.36 1.87 o 6 6 0 1807.08 1816.22 9.48 o 8 6 0 162.62 158.55 4.99 o 10 6 0 39.74 48.07 4.68 o 1 7 0 3958.97 3894.19 14.71 o 3 7 0 931.23 908.28 5.37 o 5 7 0 5138.40 5183.09 20.72 o 7 7 0 68.21 84.96 3.29 o 9 7 0 1001.68 992.79 9.40 o 11 7 0 547.38 556.74 17.41 o 0 8 0 108.28 111.44 5.08 o 2 8 0 2428.51 2362.97 10.28 o 4 8 0 3794.98 3782.83 14.95 o 6 8 0 493.93 537.33 5.36 o 8 8 0 650.58 663.38 8.02 o 10 8 0 785.63 790.31 10.12 o 1 9 0 767.10 774.83 5.74 o 3 9 0 8925.28 8816.13 32.44 o 5 9 0 39.58 43.97 2.62 o 7 9 0 3281.23 3342.04 17.94 o 9 9 0 758.96 778.43 10.16 o 0 10 0 1372.52 1332.22 11.97 o 2 10 0 3809.90 3813.55 16.39 o 4 10 0 1738.04 1751.48 10.36 o 6 10 0 1305.62 1322.53 9.55 o 8 10 0 1655.55 1659.07 16.47 o 1 11 0 2125.82 2066.90 14.60 o 3 11 0 944.78 962.84 9.23 o 5 11 0 5029.79 4918.04 26.56 o 0 12 0 3651.52 3634.79 45.48 o 2 12 0 617.30 620.68 8.93 o -13 1 1 724.24 754.18 11.09 o -11 1 1 586.64 545.64 9.74 o -9 1 1 52.29 44.72 2.88 o -7 1 1 3420.97 3405.01 13.50 o -5 1 1 1852.78 1978.72 7.53 o -3 1 1 20628.57 21025.10 72.79 o -1 1 1 148.97 162.46 2.72 o 1 1 1 1850.88 2017.56 9.23 o 3 1 1 8734.37 8715.90 30.49 o 5 1 1 1029.33 1068.68 5.23 o 7 1 1 5691.75 5512.39 20.80 o 9 1 1 64.64 51.80 2.80 o 11 1 1 45.51 63.88 5.14 o -12 2 1 346.87 379.92 12.87 o -10 2 1 714.79 663.62 7.86 o -8 2 1 4935.08 5001.66 20.71 o -6 2 1 366.67 316.99 3.70 o -4 2 1 1737.59 1695.58 6.24 o -2 2 1 12920.90 13474.94 42.59 o 0 2 1 46.41 49.08 2.07 o 2 2 1 13626.50 13777.90 44.35 o 4 2 1 4230.14 4284.52 14.82 o 6 2 1 213.27 202.65 2.74 o 8 2 1 2207.54 2267.74 11.15 o 10 2 1 581.25 565.11 8.71 o 12 2 1 1090.10 1107.62 13.12 o -13 3 1 120.38 139.83 6.83 o -11 3 1 1156.28 1200.35 12.46 o -9 3 1 8416.70 8183.77 43.90 o -7 3 1 56.47 63.94 2.08 o -5 3 1 7559.88 7359.21 28.28 o -3 3 1 10976.39 11800.73 43.18 o -1 3 1 14591.06 14618.53 57.74 o 1 3 1 716.69 450.22 2.80 o 3 3 1 1756.47 1822.18 7.96 o 5 3 1 23418.19 23456.37 79.11 o 7 3 1 90.06 101.60 3.61 o 9 3 1 2245.05 2184.17 13.42 o 11 3 1 3048.94 3136.83 32.53 o -12 4 1 577.41 570.74 9.43 o -10 4 1 4505.89 4523.75 50.76 o -8 4 1 1993.03 1924.09 12.12 o -6 4 1 6779.08 6757.35 24.07 o -4 4 1 7501.98 7483.94 23.66 o -2 4 1 4253.63 4287.75 14.09 o 0 4 1 27637.29 27322.90 85.09 o 2 4 1 193.43 139.94 3.23 o 4 4 1 10396.04 10472.28 42.34 o 6 4 1 8711.37 8599.08 35.59 o 8 4 1 168.59 179.88 4.99 o 10 4 1 5206.81 5253.28 34.10 o -11 5 1 1943.99 1913.71 15.48 o -9 5 1 909.13 949.92 8.55 o -7 5 1 12753.05 12461.01 55.58 o -5 5 1 3409.96 3397.80 12.19 o -3 5 1 5105.57 4718.87 15.85 o -1 5 1 8689.25 8593.05 22.47 o 1 5 1 12500.39 12935.32 43.66 o 3 5 1 11079.86 11166.37 34.50 o 5 5 1 958.28 919.38 6.62 o 7 5 1 7272.38 7210.21 30.57 o 9 5 1 2344.06 2377.52 14.76 o 11 5 1 1035.35 1066.12 13.17 o -12 6 1 4139.31 4204.29 27.80 o -10 6 1 662.95 674.35 10.64 o -8 6 1 4468.77 4459.23 21.46 o -6 6 1 3489.18 3583.70 15.20 o -4 6 1 5872.58 5865.17 20.71 o -2 6 1 15509.28 15470.49 51.22 o 0 6 1 196.92 168.08 2.00 o 2 6 1 18357.20 18564.75 74.51 o 4 6 1 2685.43 2475.37 11.11 o 6 6 1 1707.11 1718.78 9.91 o 8 6 1 9594.77 9609.11 45.01 o 10 6 1 53.28 58.20 5.03 o -11 7 1 1156.23 1199.49 12.90 o -9 7 1 2838.28 2810.12 16.71 o -7 7 1 1616.67 1651.25 10.32 o -5 7 1 6204.34 6082.71 21.96 o -3 7 1 3366.98 3365.78 12.82 o -1 7 1 2414.66 2325.59 8.75 o 1 7 1 8725.92 8670.19 30.36 o 3 7 1 4070.41 4044.88 16.61 o 5 7 1 1910.38 1890.91 9.66 o 7 7 1 2190.10 2168.87 12.28 o 9 7 1 2530.18 2508.29 20.33 o -10 8 1 2214.65 2228.91 17.57 o -8 8 1 275.31 296.22 5.74 o -6 8 1 4123.31 3972.46 15.82 o -4 8 1 3327.24 3369.02 13.49 o -2 8 1 178.75 199.74 3.08 o 0 8 1 15481.18 15378.90 55.76 o 2 8 1 378.89 348.56 4.03 o 4 8 1 1401.37 1485.29 8.36 o 6 8 1 3961.42 3955.46 18.51 o 8 8 1 65.77 82.21 6.63 o -9 9 1 109.79 123.86 4.58 o -7 9 1 648.46 664.57 6.96 o -5 9 1 1711.89 1739.64 8.82 o -3 9 1 403.51 410.67 5.10 o -1 9 1 2070.46 2066.87 10.48 o 1 9 1 1055.03 1057.21 7.45 o 3 9 1 96.63 96.26 3.02 o 5 9 1 2135.56 2129.96 12.38 o 7 9 1 727.59 751.09 10.14 o -8 10 1 971.23 952.45 9.21 o -6 10 1 72.26 89.47 3.74 o -4 10 1 14.16 18.12 2.60 o -2 10 1 2461.87 2432.39 12.83 o 0 10 1 611.12 607.13 5.94 o 2 10 1 2054.76 2098.65 11.23 o 4 10 1 203.65 203.14 5.79 o 6 10 1 122.93 116.22 4.71 o -5 11 1 368.57 343.28 6.89 o -3 11 1 803.46 776.11 8.69 o -1 11 1 33.71 32.82 4.00 o 1 11 1 298.50 285.75 7.53 o 3 11 1 644.75 631.87 8.60 o 5 11 1 152.03 149.70 5.51 o -4 12 1 22.66 25.50 4.45 o -2 12 1 466.94 477.56 9.65 o 0 12 1 56.00 52.46 5.44 o 2 12 1 1045.18 1003.14 12.24 o -14 0 2 3677.02 3679.86 42.66 o -12 0 2 1216.01 1173.65 13.46 o -10 0 2 5361.73 5418.57 37.21 o -8 0 2 1237.67 1031.61 11.77 o -6 0 2 23862.79 24913.34 111.93 o -4 0 2 23035.50 21666.79 190.06 o -2 0 2 3910.65 4704.71 23.70 o 0 0 2 60454.28 57106.22 321.62 o 2 0 2 8114.97 8166.73 35.36 o 4 0 2 7623.83 7341.53 33.45 o 6 0 2 10994.82 11056.54 52.91 o 8 0 2 121.50 129.91 4.96 o 10 0 2 8404.70 8398.43 79.82 o -13 1 2 1721.37 1725.70 15.16 o -11 1 2 3849.23 3876.34 20.35 o -9 1 2 4809.38 4787.75 23.00 o -7 1 2 3531.23 3355.76 16.54 o -5 1 2 14520.69 14664.79 54.94 o -3 1 2 14821.23 14773.67 65.23 o -1 1 2 13737.19 13332.76 62.42 o 1 1 2 15601.86 15426.38 71.59 o 3 1 2 7584.98 7478.79 31.73 o 5 1 2 6496.38 6444.22 22.18 o 7 1 2 3764.82 3721.84 16.02 o 9 1 2 3782.58 3742.76 18.05 o 11 1 2 1428.43 1465.93 19.09 o -12 2 2 3883.51 3872.14 24.35 o -10 2 2 1382.95 1330.02 10.03 o -8 2 2 6321.32 6603.85 27.89 o -6 2 2 2861.94 2530.38 9.79 o -4 2 2 8613.33 8930.35 39.83 o -2 2 2 31706.13 30672.32 146.62 o 0 2 2 964.32 1315.94 7.89 o 2 2 2 30338.31 30822.64 101.06 o 4 2 2 6051.98 5983.50 19.92 o 6 2 2 87.59 84.26 2.55 o 8 2 2 11525.69 11536.95 47.19 o 10 2 2 105.30 113.40 5.34 o -13 3 2 729.02 763.86 11.41 o -11 3 2 1338.13 1327.09 11.70 o -9 3 2 724.11 704.88 8.09 o -7 3 2 6176.59 6298.60 22.84 o -5 3 2 1855.19 1780.82 6.87 o -3 3 2 6278.39 6200.01 19.27 o -1 3 2 2189.70 2040.67 9.94 o 1 3 2 3887.59 4020.35 14.99 o 3 3 2 9965.56 10087.98 33.34 o 5 3 2 282.47 260.62 3.48 o 7 3 2 3819.33 3849.41 18.81 o 9 3 2 688.23 711.27 8.19 o 11 3 2 409.96 415.63 9.91 o -12 4 2 8.38 12.22 4.82 o -10 4 2 2045.50 2013.08 16.30 o -8 4 2 557.38 529.82 4.96 o -6 4 2 1064.02 1060.96 5.13 o -4 4 2 822.81 783.55 3.86 o -2 4 2 720.94 754.54 4.47 o 0 4 2 22013.77 23127.29 123.57 o 2 4 2 2480.02 3072.93 11.26 o 4 4 2 285.97 291.75 3.78 o 6 4 2 8898.97 8901.44 38.68 o 8 4 2 358.76 372.26 8.13 o 10 4 2 879.12 908.98 11.72 o -13 5 2 37.81 37.17 5.32 o -11 5 2 307.82 286.30 8.09 o -9 5 2 1529.69 1546.09 13.49 o -7 5 2 7.43 16.27 2.69 o -5 5 2 361.30 364.14 2.87 o -3 5 2 167.60 200.71 2.78 o -1 5 2 2549.71 2847.13 9.72 o 1 5 2 103.01 91.32 2.66 o 3 5 2 1356.53 1413.61 8.51 o 5 5 2 6090.05 6265.25 28.19 o 7 5 2 841.83 862.61 7.47 o 9 5 2 6.60 7.21 4.22 o -12 6 2 1.88 6.78 4.76 o -10 6 2 583.14 539.24 9.18 o -8 6 2 377.26 361.11 5.27 o -6 6 2 459.86 454.59 3.90 o -4 6 2 1201.39 1224.83 5.70 o -2 6 2 1669.09 1790.58 7.64 o 0 6 2 3115.91 3351.20 12.31 o 2 6 2 24.52 28.04 2.22 o 4 6 2 349.96 354.65 4.52 o 6 6 2 1213.24 1177.01 9.37 o 8 6 2 41.48 51.02 4.60 o 10 6 2 66.31 80.01 6.06 o -11 7 2 9.12 13.32 4.77 o -9 7 2 2038.94 2044.10 13.12 o -7 7 2 44.57 50.56 3.24 o -5 7 2 3867.11 3805.43 13.59 o -3 7 2 14.21 19.20 1.56 o -1 7 2 519.59 563.90 4.78 o 1 7 2 2809.19 2671.10 12.37 o 3 7 2 92.77 101.94 3.97 o 5 7 2 4738.14 4869.01 23.50 o 7 7 2 256.00 264.94 6.37 o 9 7 2 288.33 309.28 9.63 o -10 8 2 596.04 617.19 9.82 o -8 8 2 2493.85 2391.07 13.78 o -6 8 2 244.71 250.40 4.12 o -4 8 2 742.49 743.99 5.62 o -2 8 2 6328.38 6280.63 23.46 o 0 8 2 896.79 910.90 6.53 o 2 8 2 428.68 433.18 5.11 o 4 8 2 2646.42 2542.51 13.65 o 6 8 2 625.56 620.66 7.39 o 8 8 2 902.41 948.03 11.64 o -9 9 2 173.45 184.10 6.12 o -7 9 2 6184.53 6175.65 26.19 o -5 9 2 64.20 83.67 3.17 o -3 9 2 3948.36 3899.77 16.20 o -1 9 2 3795.79 3750.81 17.15 o 1 9 2 309.81 336.41 5.60 o 3 9 2 5831.91 5801.79 26.00 o 5 9 2 121.27 113.91 4.42 o 7 9 2 2787.00 2801.68 18.82 o -8 10 2 1362.26 1361.40 10.55 o -6 10 2 2951.22 2934.72 17.15 o -4 10 2 1196.10 1194.67 8.41 o -2 10 2 2454.22 2466.28 13.93 o 0 10 2 2476.30 2427.80 13.66 o 2 10 2 2518.11 2508.45 15.10 o 4 10 2 1135.03 1176.39 10.38 o 6 10 2 2050.66 2076.29 15.75 o -7 11 2 104.95 124.76 5.82 o -5 11 2 3133.09 3098.44 22.93 o -3 11 2 1450.02 1467.78 13.21 o -1 11 2 2493.36 2464.31 19.56 o 1 11 2 3194.89 3191.14 21.63 o 3 11 2 74.55 108.88 9.91 o -4 12 2 2196.79 2170.85 18.62 o -2 12 2 563.39 584.54 10.56 o 0 12 2 2062.98 2079.85 21.59 o -13 1 3 201.73 231.83 7.30 o -11 1 3 2572.79 2472.12 14.45 o -9 1 3 2164.39 2145.38 12.17 o -7 1 3 8977.42 9095.20 36.09 o -5 1 3 154.55 172.29 2.01 o -3 1 3 1551.84 2053.75 9.83 o -1 1 3 10496.81 11163.31 36.87 o 1 1 3 2074.30 2388.32 10.22 o 3 1 3 374.22 309.98 4.09 o 5 1 3 843.56 866.00 5.62 o 7 1 3 4930.19 4878.00 21.85 o 9 1 3 44.44 57.89 3.78 o -14 2 3 304.63 307.04 9.46 o -12 2 3 1729.48 1718.88 13.89 o -10 2 3 149.56 139.24 4.68 o -8 2 3 1274.09 1273.87 9.38 o -6 2 3 7608.90 7804.45 30.19 o -4 2 3 591.83 559.10 4.80 o -2 2 3 2984.19 2716.32 10.75 o 0 2 3 3189.40 3367.14 12.92 o 2 2 3 2160.13 2136.33 8.81 o 4 2 3 1361.81 1341.01 6.86 o 6 2 3 1795.58 1733.03 9.71 o 8 2 3 1253.48 1285.83 9.37 o 10 2 3 14.94 14.45 6.35 o -13 3 3 877.16 859.62 11.82 o -11 3 3 39.72 51.70 3.97 o -9 3 3 12191.59 12174.49 63.18 o -7 3 3 996.91 960.00 5.87 o -5 3 3 2573.20 2359.25 10.35 o -3 3 3 6633.30 6714.81 24.71 o -1 3 3 8918.48 9285.79 30.02 o 1 3 3 8206.91 8017.15 28.14 o 3 3 3 170.29 148.12 2.72 o 5 3 3 8907.00 8893.12 35.11 o 7 3 3 642.06 623.33 6.62 o 9 3 3 1139.44 1133.43 10.69 o -12 4 3 417.95 408.04 9.03 o -10 4 3 3054.26 3081.52 19.77 o -8 4 3 6340.13 6237.02 53.22 o -6 4 3 3010.92 2960.06 10.88 o -4 4 3 7781.73 7581.34 24.25 o -2 4 3 4496.88 4588.65 15.11 o 0 4 3 15682.99 15940.57 54.29 o 2 4 3 2362.04 2183.44 9.53 o 4 4 3 3871.09 3947.54 18.78 o 6 4 3 5963.09 5954.84 30.20 o 8 4 3 430.99 437.51 6.95 o 10 4 3 3138.20 3173.20 24.18 o -13 5 3 2585.16 2615.30 21.64 o -11 5 3 4367.48 4233.50 28.86 o -9 5 3 178.19 193.21 6.40 o -7 5 3 10371.40 10324.22 41.05 o -5 5 3 6622.68 6711.56 22.22 o -3 5 3 5171.06 5161.44 17.25 o -1 5 3 7356.20 7142.68 25.31 o 1 5 3 3342.58 3153.65 13.91 o 3 5 3 9860.48 9908.16 42.60 o 5 5 3 1931.94 1888.52 12.08 o 7 5 3 3697.60 3787.85 20.86 o 9 5 3 1514.20 1564.76 20.51 o -12 6 3 4345.65 4316.56 46.57 o -10 6 3 2346.26 2321.03 18.58 o -8 6 3 2391.78 2379.17 12.19 o -6 6 3 6391.61 6294.67 25.24 o -4 6 3 2561.87 2555.85 10.55 o -2 6 3 12704.05 12708.96 42.75 o 0 6 3 1684.85 1496.29 8.31 o 2 6 3 9398.54 9862.90 42.51 o 4 6 3 3765.80 3654.31 18.45 o 6 6 3 541.10 549.14 8.10 o 8 6 3 6448.86 6547.91 36.20 o -11 7 3 1664.85 1701.68 16.29 o -9 7 3 4432.55 4369.15 26.43 o -7 7 3 364.18 384.13 4.86 o -5 7 3 5617.05 5581.17 19.48 o -3 7 3 7924.19 7895.20 27.42 o -1 7 3 1095.63 1068.07 7.38 o 1 7 3 3778.96 3753.03 18.40 o 3 7 3 4526.76 4488.84 21.82 o 5 7 3 2959.01 3023.19 16.63 o 7 7 3 754.77 771.32 9.16 o -10 8 3 2759.24 2731.65 19.66 o -8 8 3 1076.35 1093.81 8.23 o -6 8 3 404.62 410.32 4.64 o -4 8 3 8841.36 8888.16 32.14 o -2 8 3 78.04 72.21 2.98 o 0 8 3 4007.88 4150.77 20.34 o 2 8 3 1337.99 1199.10 8.86 o 4 8 3 1676.15 1700.62 11.96 o 6 8 3 2689.30 2737.60 18.17 o -9 9 3 720.50 740.47 8.50 o -7 9 3 895.97 876.70 7.20 o -5 9 3 481.14 490.41 5.47 o -3 9 3 691.03 688.81 6.85 o -1 9 3 1696.07 1672.13 10.95 o 1 9 3 1200.82 1222.52 9.97 o 3 9 3 373.02 393.32 6.86 o 5 9 3 543.10 563.71 8.64 o -8 10 3 223.22 231.82 6.54 o -6 10 3 979.93 978.28 11.79 o -4 10 3 158.73 153.88 4.78 o -2 10 3 2164.27 2168.91 13.36 o 0 10 3 243.07 275.74 8.18 o 2 10 3 623.75 661.32 9.43 o 4 10 3 619.82 623.47 9.81 o -5 11 3 71.98 76.06 7.14 o -3 11 3 0.07 2.87 4.49 o -1 11 3 79.21 90.98 6.40 o 1 11 3 26.67 25.51 5.67 o 3 11 3 51.69 50.90 5.28 o -2 12 3 1025.10 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