#------------------------------------------------------------------------------ #$Date: 2022-05-11 04:45:47 +0300 (Wed, 11 May 2022) $ #$Revision: 275319 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/40/2244087.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_2244087 _cell_angle_alpha 90.000 _cell_angle_beta 108.056 _cell_angle_gamma 90.000 _cell_length_a 10.3940 _cell_length_b 26.2421 _cell_length_c 8.9860 _exptl_crystal_F_000 1104.00 _reflns_d_resolution_high 0.7842 _cod_data_source_file zv2013Isup2.hkl _cod_data_source_block I _shelx_title ' zv2013 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 343.06 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -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 1 0 0 10760.50 10450.43 117.20 o 2 0 0 1511.77 1491.83 27.67 o 3 0 0 22495.13 21327.66 326.15 o 4 0 0 14.75 33.49 3.02 o 5 0 0 3452.72 3768.00 52.70 o 6 0 0 2828.23 2929.79 40.46 o 7 0 0 19480.27 20474.68 183.12 o 8 0 0 108.54 115.09 5.04 o 9 0 0 8314.73 8270.80 73.11 o 10 0 0 999.49 1112.02 19.32 o 11 0 0 230.58 296.35 7.05 o 12 0 0 112.08 102.48 3.73 o 1 1 0 3382.84 3223.76 29.07 o 2 1 0 18886.29 16924.18 130.44 o 3 1 0 301.47 302.42 8.19 o 4 1 0 1740.66 1522.73 21.36 o 5 1 0 4265.92 4635.90 64.14 o 6 1 0 40.66 33.78 4.10 o 7 1 0 3597.48 3671.38 31.33 o 8 1 0 43.79 75.78 4.61 o 9 1 0 1247.87 1347.63 15.07 o 10 1 0 32.02 67.88 3.38 o 11 1 0 239.58 257.00 5.39 o 12 1 0 91.14 119.08 3.46 o 0 2 0 63.72 70.92 3.32 o 1 2 0 5608.12 4825.26 75.46 o 2 2 0 379.20 427.83 5.79 o 3 2 0 172.30 173.41 14.79 o 4 2 0 11.23 47.07 3.84 o 5 2 0 880.91 791.87 11.37 o 6 2 0 456.58 430.37 9.21 o 7 2 0 1041.88 1055.06 14.48 o 8 2 0 2793.93 2854.44 43.10 o 9 2 0 638.10 665.66 10.60 o 10 2 0 1351.96 1464.15 17.23 o 11 2 0 401.98 428.05 10.25 o 12 2 0 85.34 121.03 4.89 o 1 3 0 17022.65 15931.41 96.77 o 2 3 0 3878.79 3736.87 43.89 o 3 3 0 4740.71 4333.76 50.28 o 4 3 0 3758.41 3423.92 29.08 o 5 3 0 13141.80 13342.58 123.72 o 6 3 0 886.47 948.23 15.18 o 7 3 0 65.90 75.29 3.20 o 8 3 0 1.24 21.09 1.96 o 9 3 0 350.24 371.54 7.06 o 10 3 0 1503.47 1632.23 14.82 o 11 3 0 249.52 291.35 5.57 o 12 3 0 1967.59 2011.47 24.09 o 0 4 0 7636.58 7250.92 89.14 o 1 4 0 2556.60 2435.25 29.50 o 2 4 0 1132.32 937.64 18.41 o 3 4 0 4377.87 4354.68 28.55 o 4 4 0 603.97 713.11 12.53 o 5 4 0 0.16 52.46 4.51 o 6 4 0 2322.41 2549.35 22.69 o 7 4 0 12.18 20.15 1.80 o 8 4 0 0.31 24.20 2.26 o 9 4 0 23.14 34.32 2.20 o 10 4 0 61.74 93.41 5.08 o 11 4 0 196.87 201.98 4.68 o 12 4 0 420.06 479.71 9.68 o 1 5 0 4507.51 4410.73 32.86 o 2 5 0 8024.38 7494.03 36.14 o 3 5 0 11632.74 11171.57 111.91 o 4 5 0 5561.99 4814.23 86.95 o 5 5 0 4667.31 4178.57 47.22 o 6 5 0 3268.17 3259.63 26.75 o 7 5 0 1711.27 1728.94 27.91 o 8 5 0 0.45 12.56 2.01 o 9 5 0 85.31 139.93 3.89 o 10 5 0 503.34 572.96 7.60 o 11 5 0 1330.24 1354.47 11.57 o 12 5 0 615.92 629.35 7.77 o 0 6 0 1876.38 1924.93 36.04 o 1 6 0 8593.66 8434.46 89.41 o 2 6 0 4459.97 4030.37 48.10 o 3 6 0 1353.09 1509.55 14.67 o 4 6 0 78.48 111.19 12.21 o 5 6 0 316.46 308.98 7.21 o 6 6 0 170.32 124.65 9.45 o 7 6 0 2409.53 2350.78 23.70 o 8 6 0 45.57 78.31 4.25 o 9 6 0 3296.90 3243.05 40.81 o 10 6 0 200.50 197.99 4.41 o 11 6 0 157.50 151.60 3.35 o 12 6 0 22.77 18.47 1.46 o 1 7 0 4926.56 4566.68 47.84 o 2 7 0 2807.26 2936.33 23.21 o 3 7 0 130.72 126.21 3.74 o 4 7 0 3604.15 4163.51 72.30 o 5 7 0 2116.81 2304.04 18.82 o 6 7 0 1206.18 1326.15 22.71 o 7 7 0 767.72 740.38 13.29 o 8 7 0 97.50 121.45 3.50 o 9 7 0 164.32 177.80 5.41 o 10 7 0 619.31 705.32 9.40 o 11 7 0 230.62 260.07 7.09 o 12 7 0 151.59 122.02 3.38 o 0 8 0 13780.46 13578.75 169.96 o 1 8 0 21089.08 20193.71 129.98 o 2 8 0 13290.60 13401.90 61.59 o 3 8 0 2104.05 2058.67 26.55 o 4 8 0 4351.60 4601.81 70.51 o 5 8 0 180.61 138.69 4.47 o 6 8 0 618.45 663.46 13.08 o 7 8 0 2688.68 2643.38 24.14 o 8 8 0 4221.54 4367.37 29.69 o 9 8 0 409.89 473.32 6.07 o 10 8 0 789.89 794.06 9.20 o 11 8 0 143.51 141.62 3.57 o 12 8 0 120.76 114.30 3.32 o 1 9 0 1452.83 1418.72 24.91 o 2 9 0 3681.21 3314.45 20.40 o 3 9 0 2170.01 2389.00 26.34 o 4 9 0 1707.94 1750.34 37.80 o 5 9 0 670.64 567.90 10.13 o 6 9 0 86.55 107.02 3.36 o 7 9 0 2440.42 2547.52 21.59 o 8 9 0 89.10 143.73 4.23 o 9 9 0 29.99 23.03 1.81 o 10 9 0 15.67 41.14 2.99 o 11 9 0 496.60 516.17 12.76 o 12 9 0 163.44 145.48 4.78 o 0 10 0 191.71 416.71 14.20 o 1 10 0 17341.98 16342.44 211.17 o 2 10 0 921.80 908.28 14.32 o 3 10 0 169.22 167.92 7.06 o 4 10 0 9596.16 9750.36 76.37 o 5 10 0 1443.11 1361.48 16.73 o 6 10 0 2564.02 2483.36 23.45 o 7 10 0 31.22 76.02 2.42 o 8 10 0 2640.32 2503.07 27.07 o 9 10 0 206.86 216.17 4.53 o 10 10 0 599.28 595.41 12.86 o 11 10 0 550.73 624.98 8.95 o 12 10 0 343.29 284.45 8.10 o 1 11 0 9587.74 9466.40 139.35 o 2 11 0 536.32 662.32 8.07 o 3 11 0 13416.86 13369.96 87.55 o 4 11 0 6860.71 6575.38 57.37 o 5 11 0 435.17 419.01 7.08 o 6 11 0 4719.67 4485.38 51.70 o 7 11 0 76.63 82.43 2.59 o 8 11 0 4.46 22.98 1.94 o 9 11 0 28.96 44.62 2.40 o 10 11 0 2283.25 2298.67 21.29 o 11 11 0 420.68 464.51 30.95 o 0 12 0 132.82 123.42 8.84 o 1 12 0 63.23 58.16 7.37 o 2 12 0 198.20 225.38 8.81 o 3 12 0 121.46 162.97 4.74 o 4 12 0 3021.35 3082.55 53.44 o 5 12 0 109.98 101.04 4.05 o 6 12 0 120.51 138.84 6.03 o 7 12 0 1.56 19.99 1.76 o 8 12 0 2.13 10.62 1.32 o 9 12 0 288.85 235.71 10.47 o 10 12 0 241.87 274.01 5.63 o 11 12 0 346.17 307.92 8.41 o 1 13 0 1067.81 1146.23 21.22 o 2 13 0 7569.77 7714.70 161.33 o 3 13 0 183.86 202.72 18.68 o 4 13 0 2960.53 2588.27 44.29 o 5 13 0 4147.89 3970.16 60.84 o 6 13 0 1080.08 1053.51 16.47 o 7 13 0 1389.61 1259.47 23.36 o 8 13 0 6.75 23.24 4.03 o 9 13 0 1.47 17.62 2.38 o 10 13 0 1182.09 1230.03 26.09 o 11 13 0 1852.40 1479.05 66.70 o 0 14 0 791.98 730.68 16.93 o 1 14 0 9431.28 9822.68 96.24 o 2 14 0 4385.94 4226.68 141.79 o 3 14 0 34.57 67.04 11.83 o 4 14 0 398.88 488.21 31.05 o 5 14 0 21.01 23.17 3.33 o 6 14 0 4846.53 4566.33 107.21 o 7 14 0 375.13 326.56 8.04 o 8 14 0 2859.57 2833.29 68.45 o 9 14 0 2203.66 2221.11 36.63 o 10 14 0 17.28 30.12 3.43 o 11 14 0 456.54 417.47 7.03 o 1 15 0 656.07 760.07 21.19 o 2 15 0 1594.28 1862.17 61.89 o 3 15 0 4557.21 4459.21 104.24 o 4 15 0 385.35 439.68 19.38 o 5 15 0 224.79 243.37 9.46 o 6 15 0 394.30 477.49 10.04 o 7 15 0 1.86 15.30 2.40 o 8 15 0 30.87 63.15 3.64 o 9 15 0 96.38 125.73 6.88 o 10 15 0 176.96 193.30 7.81 o 11 15 0 30.52 40.47 6.95 o 0 16 0 2442.56 2433.39 44.06 o 1 16 0 4419.18 3981.79 62.57 o 2 16 0 320.01 284.88 24.71 o 3 16 0 432.69 431.63 13.24 o 4 16 0 3006.21 2951.58 52.02 o 5 16 0 1988.57 1821.86 26.78 o 6 16 0 556.95 577.77 28.36 o 7 16 0 469.35 522.20 21.77 o 8 16 0 2001.06 2202.38 32.67 o 9 16 0 539.60 576.84 14.77 o 10 16 0 679.94 696.13 13.04 o 11 16 0 56.86 40.48 3.11 o 1 17 0 1974.84 1844.48 27.00 o 2 17 0 32.04 31.85 2.99 o 3 17 0 3424.91 3196.45 26.72 o 4 17 0 910.92 919.21 13.79 o 5 17 0 204.45 203.00 9.35 o 6 17 0 1771.99 1638.96 80.72 o 7 17 0 157.47 162.13 6.05 o 8 17 0 82.88 86.23 16.81 o 9 17 0 136.27 111.51 4.64 o 10 17 0 410.15 466.24 13.57 o 0 18 0 6513.28 6453.10 125.02 o 1 18 0 52.77 76.51 3.77 o 2 18 0 265.32 253.42 4.42 o 3 18 0 957.40 947.64 11.80 o 4 18 0 75.90 57.42 3.03 o 5 18 0 96.68 86.37 4.01 o 6 18 0 1235.70 1239.42 24.13 o 7 18 0 1880.25 1826.51 43.36 o 8 18 0 3.75 12.38 3.65 o 9 18 0 488.09 459.58 14.02 o 10 18 0 281.72 236.32 5.73 o 1 19 0 1060.89 1006.36 13.06 o 2 19 0 3545.00 3343.65 40.01 o 3 19 0 971.41 920.59 11.89 o 4 19 0 1870.46 1856.78 17.59 o 5 19 0 3248.72 3331.00 27.58 o 6 19 0 694.61 726.75 13.36 o 7 19 0 523.29 535.49 9.57 o 8 19 0 0.72 3.47 1.63 o 9 19 0 101.53 93.09 4.41 o 10 19 0 377.58 268.90 8.62 o 0 20 0 260.67 233.56 6.99 o 1 20 0 263.38 270.81 4.75 o 2 20 0 65.23 82.89 2.78 o 3 20 0 356.18 327.47 7.08 o 4 20 0 20.99 48.36 2.56 o 5 20 0 438.34 452.57 9.14 o 6 20 0 42.42 46.75 3.08 o 7 20 0 204.14 185.29 4.95 o 8 20 0 282.85 272.97 6.85 o 9 20 0 50.55 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11567.12 11809.00 145.14 o 3 1 1 5477.57 5138.70 56.69 o 4 1 1 2090.33 2189.90 91.31 o 5 1 1 2376.59 2405.72 38.44 o 6 1 1 72.92 71.59 5.24 o 7 1 1 602.50 671.17 13.88 o 8 1 1 6.56 24.90 2.62 o 9 1 1 742.03 751.16 11.98 o 10 1 1 18.71 52.22 3.51 o 11 1 1 19.49 32.38 2.43 o 12 1 1 1241.33 1039.05 42.89 o -12 2 1 195.09 224.37 6.93 o -11 2 1 279.80 285.48 8.23 o -10 2 1 1070.05 1119.56 16.08 o -9 2 1 855.98 867.80 12.20 o -8 2 1 867.71 898.66 17.35 o -7 2 1 716.09 844.04 16.30 o -6 2 1 185.59 123.02 11.16 o -5 2 1 1184.59 1219.38 26.88 o -4 2 1 263.77 274.71 11.42 o -3 2 1 3277.82 3451.35 91.52 o -2 2 1 24044.38 24942.12 198.22 o -1 2 1 26.94 22.43 1.88 o 0 2 1 29.52 63.33 11.57 o 1 2 1 4045.18 3697.74 36.30 o 2 2 1 7696.08 7368.28 123.30 o 3 2 1 421.10 502.58 48.61 o 4 2 1 0.85 19.36 1.66 o 5 2 1 17805.36 18924.05 225.53 o 6 2 1 663.81 694.52 17.92 o 7 2 1 1441.19 1397.03 17.75 o 8 2 1 2475.83 2590.59 24.74 o 9 2 1 252.13 239.66 6.93 o 10 2 1 749.16 736.33 9.74 o 11 2 1 181.09 157.06 4.18 o 12 2 1 109.53 120.77 3.96 o -12 3 1 5.43 24.35 3.74 o -11 3 1 42.24 40.28 2.14 o -10 3 1 169.14 198.12 5.67 o -9 3 1 139.16 170.26 4.43 o -8 3 1 1538.36 1628.93 12.53 o -7 3 1 236.17 248.27 6.65 o -6 3 1 1628.56 1741.51 16.65 o -5 3 1 1467.55 1324.71 20.22 o -4 3 1 3795.88 3707.71 33.67 o -3 3 1 18394.34 18447.44 134.95 o -2 3 1 255.80 320.94 19.28 o -1 3 1 1257.06 1371.94 12.01 o 0 3 1 3532.93 3366.26 30.69 o 1 3 1 4043.10 3820.60 29.15 o 2 3 1 3886.81 4012.06 102.19 o 3 3 1 3480.78 3508.69 40.00 o 4 3 1 96.46 78.24 7.47 o 5 3 1 1599.83 1739.13 19.64 o 6 3 1 1881.21 2064.15 20.93 o 7 3 1 163.82 195.18 4.57 o 8 3 1 859.64 900.90 15.69 o 9 3 1 3.23 10.22 1.51 o 10 3 1 29.17 43.99 2.40 o 11 3 1 257.36 268.20 5.33 o 12 3 1 0.05 13.28 2.39 o -12 4 1 1042.31 1053.23 33.03 o -11 4 1 416.05 407.37 6.38 o -10 4 1 1252.89 1370.41 11.91 o -9 4 1 2888.50 3013.24 18.82 o -8 4 1 1026.95 1088.72 18.69 o -7 4 1 2058.44 2105.48 16.13 o -6 4 1 6541.01 6370.99 38.31 o -5 4 1 5.40 36.40 4.49 o -4 4 1 671.66 687.85 12.80 o -3 4 1 31355.00 32312.08 339.57 o -2 4 1 22461.60 21712.94 136.61 o -1 4 1 7.43 42.64 2.50 o 0 4 1 24291.34 24373.12 155.03 o 1 4 1 32627.66 32791.64 355.13 o 2 4 1 1546.98 1784.96 54.01 o 3 4 1 4998.53 4895.67 53.52 o 4 4 1 1858.11 1740.35 17.45 o 5 4 1 370.28 325.53 11.48 o 6 4 1 1866.05 1784.94 19.19 o 7 4 1 5676.64 5681.96 49.24 o 8 4 1 685.64 734.53 9.44 o 9 4 1 200.20 183.79 4.68 o 10 4 1 180.08 232.41 4.33 o 11 4 1 1.55 4.74 1.21 o 12 4 1 75.21 69.86 2.79 o -12 5 1 62.20 70.66 3.17 o -11 5 1 847.94 933.35 10.43 o -10 5 1 2558.25 2663.09 26.86 o -9 5 1 70.18 82.69 3.47 o -8 5 1 2335.04 2339.08 19.03 o -7 5 1 6392.58 6386.13 48.14 o -6 5 1 901.67 1065.40 28.09 o -5 5 1 917.21 780.82 15.63 o -4 5 1 7836.50 7324.92 55.89 o -3 5 1 47.82 141.77 7.09 o -2 5 1 9001.69 8757.34 80.17 o -1 5 1 283.12 182.79 5.40 o 0 5 1 2372.75 2279.16 19.92 o 1 5 1 39305.91 39743.66 211.01 o 2 5 1 5740.46 5380.96 154.08 o 3 5 1 4721.41 4969.75 55.07 o 4 5 1 2355.71 2709.33 46.03 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