#------------------------------------------------------------------------------ #$Date: 2019-09-26 06:49:49 +0300 (Thu, 26 Sep 2019) $ #$Revision: 218867 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/17/2021777.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_2021777 _cell_angle_alpha 109.105 _cell_angle_beta 109.171 _cell_angle_gamma 97.138 _cell_length_a 8.1992 _cell_length_b 11.0160 _cell_length_c 11.4240 _exptl_crystal_F_000 384.00 _reflns_d_resolution_high 0.7700 _cod_data_source_file ov3133Vsup5.hkl _cod_data_source_block V _shelx_title ' 48cg' _shelx_refln_list_code 4 _shelx_f_calc_maximum 66.23 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' 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 0 125.85 108.98 0.81 o 2 0 0 307.44 291.46 2.08 o 3 0 0 1662.97 1559.96 9.97 o 4 0 0 3.96 2.55 0.25 o 5 0 0 70.13 84.60 1.42 o 6 0 0 115.41 101.09 1.78 o 7 0 0 56.50 63.02 1.38 o 8 0 0 17.99 19.00 1.16 o 9 0 0 13.82 13.86 1.09 o -9 1 0 50.05 53.78 2.02 o -8 1 0 0.00 -0.37 0.37 o -7 1 0 62.06 62.13 1.48 o -6 1 0 23.95 25.13 0.95 o -5 1 0 33.96 43.99 1.04 o -4 1 0 52.56 74.32 1.23 o -3 1 0 292.21 321.96 2.39 o -1 1 0 2071.05 1928.42 43.72 o 1 1 0 0.75 0.43 0.08 o 2 1 0 0.37 0.11 0.08 o 3 1 0 1751.33 1702.76 9.53 o 4 1 0 191.59 149.06 1.66 o 5 1 0 5.26 9.95 0.49 o 6 1 0 44.49 43.39 0.98 o 7 1 0 0.08 -0.28 0.28 o 8 1 0 1.40 0.93 0.61 o 9 1 0 0.15 -0.66 0.75 o -9 2 0 16.60 18.08 1.13 o -8 2 0 17.98 18.90 0.99 o -7 2 0 698.64 735.06 6.42 o -6 2 0 5.74 3.64 0.44 o -5 2 0 18.41 22.36 0.82 o -4 2 0 107.34 100.85 1.40 o -3 2 0 84.03 77.63 1.38 o -2 2 0 192.57 178.34 1.79 o -1 2 0 848.09 773.33 7.70 o 0 2 0 2602.21 2401.95 36.16 o 2 2 0 240.66 222.69 1.64 o 3 2 0 66.26 52.03 0.84 o 4 2 0 16.03 17.55 0.65 o 5 2 0 171.12 211.96 2.53 o 6 2 0 58.09 50.57 1.31 o 7 2 0 18.28 14.79 0.92 o 8 2 0 69.21 61.89 2.46 o 9 2 0 1.35 -0.15 0.60 o -10 3 0 70.15 78.23 3.44 o -9 3 0 59.62 55.78 1.83 o -8 3 0 36.13 32.97 1.24 o -7 3 0 11.00 8.14 0.66 o -6 3 0 305.46 318.83 3.54 o -5 3 0 329.41 306.43 3.22 o -4 3 0 199.90 186.25 2.55 o -3 3 0 289.45 314.29 2.94 o -2 3 0 44.81 36.64 0.86 o -1 3 0 83.40 71.18 1.08 o 0 3 0 4263.84 3814.83 80.68 o 1 3 0 2819.92 2676.77 43.10 o 2 3 0 2.65 2.35 0.16 o 3 3 0 5.22 8.07 0.34 o 4 3 0 456.73 468.43 3.34 o 5 3 0 213.25 219.26 2.57 o 6 3 0 50.91 54.08 1.30 o 7 3 0 3.42 2.06 0.44 o 8 3 0 0.02 -0.05 0.48 o -10 4 0 5.06 4.47 1.33 o -9 4 0 0.01 -0.64 0.64 o -8 4 0 212.45 215.57 3.27 o -7 4 0 19.55 17.53 1.00 o -6 4 0 50.93 48.83 1.24 o -5 4 0 53.13 56.10 1.30 o -4 4 0 48.69 52.30 1.15 o -3 4 0 12.98 23.14 0.56 o -2 4 0 153.51 163.44 2.13 o -1 4 0 380.44 358.40 3.08 o 0 4 0 638.92 634.57 4.51 o 1 4 0 2343.53 2391.65 21.46 o 2 4 0 564.09 578.12 5.45 o 3 4 0 177.36 200.13 1.91 o 4 4 0 106.40 98.27 1.33 o 5 4 0 254.72 250.40 2.52 o 6 4 0 11.60 10.85 0.62 o 7 4 0 18.27 21.31 0.88 o 8 4 0 5.32 6.73 0.63 o -9 5 0 123.46 135.96 3.47 o -8 5 0 1.36 1.81 0.51 o -7 5 0 39.47 40.71 1.19 o -6 5 0 123.46 129.57 2.25 o -5 5 0 105.06 116.91 1.78 o -4 5 0 235.73 274.62 2.83 o -3 5 0 335.51 347.31 3.63 o -2 5 0 100.25 87.50 1.27 o -1 5 0 1036.68 1070.99 7.44 o 0 5 0 413.88 426.52 3.57 o 1 5 0 2504.21 2585.86 16.05 o 2 5 0 329.71 305.15 2.86 o 3 5 0 57.11 51.71 0.99 o 4 5 0 296.68 298.27 3.20 o 5 5 0 609.00 635.52 5.13 o 6 5 0 11.02 12.83 0.87 o 7 5 0 13.27 13.13 1.11 o 8 5 0 83.78 88.46 2.76 o -9 6 0 79.38 87.64 2.65 o -8 6 0 0.53 1.49 0.62 o -7 6 0 0.68 1.43 0.37 o -6 6 0 21.49 21.23 0.97 o -5 6 0 39.40 37.30 1.07 o -4 6 0 38.12 45.85 1.16 o -3 6 0 800.13 815.09 6.80 o -2 6 0 148.76 160.12 1.84 o -1 6 0 182.52 194.52 1.96 o 0 6 0 34.05 27.86 0.76 o 1 6 0 12.67 10.70 0.51 o 2 6 0 301.12 293.46 3.19 o 3 6 0 27.34 43.00 1.08 o 4 6 0 129.37 131.65 2.06 o 5 6 0 6.62 6.75 0.57 o 6 6 0 17.45 20.22 1.31 o 7 6 0 10.98 9.09 1.04 o -9 7 0 46.79 57.36 4.09 o -8 7 0 3.58 5.04 0.55 o -7 7 0 0.00 0.91 0.25 o -6 7 0 60.68 51.29 1.63 o -5 7 0 1030.64 1022.73 8.66 o -4 7 0 6.06 8.76 0.67 o -3 7 0 7.25 7.54 0.53 o -2 7 0 58.11 64.13 1.14 o -1 7 0 0.84 0.80 0.19 o 0 7 0 3.37 8.54 0.50 o 1 7 0 1702.21 1707.93 9.86 o 2 7 0 23.80 19.71 0.78 o 3 7 0 184.75 175.47 2.30 o 4 7 0 88.04 85.69 1.73 o 5 7 0 6.57 7.96 0.80 o 6 7 0 77.64 74.91 2.37 o -9 8 0 15.39 18.30 1.52 o -8 8 0 0.00 0.81 0.86 o -7 8 0 91.60 84.98 2.49 o -6 8 0 21.15 22.42 1.31 o -5 8 0 116.79 117.51 2.25 o -4 8 0 48.45 46.50 1.35 o -3 8 0 150.71 152.26 2.28 o -2 8 0 148.77 142.21 1.78 o -1 8 0 98.05 104.54 1.79 o 0 8 0 112.44 111.54 1.83 o 1 8 0 0.18 0.25 0.16 o 2 8 0 710.53 672.68 5.64 o 3 8 0 0.78 0.62 0.34 o 4 8 0 0.92 1.03 0.38 o 5 8 0 36.20 36.79 1.37 o 6 8 0 0.02 0.40 0.32 o -8 9 0 0.05 0.34 0.54 o -7 9 0 35.18 29.28 1.85 o -6 9 0 15.41 15.73 1.09 o -5 9 0 2.01 2.05 0.57 o -4 9 0 544.21 544.03 5.27 o -3 9 0 117.95 119.22 1.93 o -2 9 0 43.53 41.71 1.15 o -1 9 0 11.56 12.72 0.75 o 0 9 0 1022.90 928.65 10.38 o 1 9 0 0.09 0.22 0.27 o 2 9 0 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48.91 52.37 1.98 o -3 13 0 162.35 181.19 3.77 o -2 13 0 7.41 5.58 0.87 o -1 13 0 43.18 52.91 1.47 o 0 13 0 35.43 36.95 1.82 o -1 -13 1 0.44 1.57 0.57 o 0 -13 1 18.78 21.17 1.03 o 1 -13 1 120.42 140.72 3.28 o 2 -13 1 10.70 15.50 0.95 o 3 -13 1 262.97 278.68 3.80 o 4 -13 1 64.74 64.32 2.36 o 5 -13 1 26.70 19.24 1.33 o -2 -12 1 11.68 14.27 0.96 o -1 -12 1 85.66 95.19 2.45 o 0 -12 1 1.35 1.75 0.54 o 1 -12 1 74.33 79.64 1.74 o 2 -12 1 0.00 -0.34 0.34 o 3 -12 1 0.08 -0.30 0.52 o 4 -12 1 24.96 22.50 1.20 o 5 -12 1 1.03 -0.29 0.57 o 6 -12 1 14.22 15.03 1.33 o -4 -11 1 32.75 40.74 1.57 o -3 -11 1 104.82 101.06 4.18 o -2 -11 1 199.09 195.38 3.35 o -1 -11 1 5.88 6.45 0.53 o 0 -11 1 47.95 48.48 1.35 o 1 -11 1 0.00 -0.28 0.28 o 2 -11 1 15.41 16.19 0.83 o 3 -11 1 0.09 -0.18 0.34 o 4 -11 1 197.18 184.82 2.51 o 5 -11 1 102.24 101.87 2.39 o 6 -11 1 7.75 6.85 0.83 o 7 -11 1 37.26 34.91 1.99 o -5 -10 1 0.13 -0.09 0.49 o -4 -10 1 5.57 5.07 0.67 o -3 -10 1 199.63 196.37 3.16 o -2 -10 1 217.83 207.02 3.11 o 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1.03 o 8 -8 1 278.38 285.89 5.48 o 9 -8 1 6.05 8.92 1.05 o -7 -7 1 0.64 -0.38 0.97 o -6 -7 1 31.25 30.47 1.38 o -5 -7 1 210.25 210.21 2.92 o -4 -7 1 1068.52 1080.65 7.34 o -3 -7 1 197.69 203.48 2.13 o -2 -7 1 36.75 38.38 0.84 o -1 -7 1 126.74 137.03 1.65 o 0 -7 1 132.89 114.23 1.71 o 1 -7 1 99.22 100.16 1.66 o 2 -7 1 236.03 228.18 2.29 o 3 -7 1 13.23 16.81 0.84 o 4 -7 1 97.67 103.56 2.16 o 5 -7 1 4.65 4.62 0.54 o 6 -7 1 0.00 0.39 0.37 o 7 -7 1 4.66 4.07 0.49 o 8 -7 1 20.70 20.59 1.45 o 9 -7 1 6.67 4.93 0.90 o -7 -6 1 9.88 6.81 0.80 o -6 -6 1 341.56 333.03 4.09 o -5 -6 1 2.70 1.79 0.30 o -4 -6 1 182.83 190.30 2.18 o -3 -6 1 0.07 -0.01 0.15 o -2 -6 1 1694.32 1689.49 9.89 o -1 -6 1 1796.01 1784.03 10.41 o 0 -6 1 0.89 0.74 0.27 o 1 -6 1 558.60 633.02 5.39 o 2 -6 1 163.33 171.60 2.11 o 3 -6 1 35.90 35.71 1.03 o 4 -6 1 267.85 275.07 3.04 o 5 -6 1 106.22 106.48 2.15 o 6 -6 1 33.17 38.72 1.32 o 7 -6 1 69.11 69.25 1.81 o 8 -6 1 0.32 -0.45 0.45 o 9 -6 1 3.03 4.11 0.92 o -8 -5 1 0.25 -0.66 0.66 o 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18.20 1.02 o -7 -1 1 154.51 156.14 2.48 o -6 -1 1 51.04 51.83 1.29 o -5 -1 1 4.63 5.22 0.43 o -4 -1 1 1285.92 1294.82 7.75 o -3 -1 1 427.47 432.21 2.95 o -2 -1 1 242.61 250.36 1.82 o 0 -1 1 160.46 148.32 1.96 o 1 -1 1 277.17 262.73 2.08 o 2 -1 1 17.74 5.89 0.25 o 3 -1 1 560.70 606.27 4.19 o 4 -1 1 138.15 152.42 1.93 o 5 -1 1 32.73 24.50 0.97 o 6 -1 1 4.37 6.62 0.54 o 7 -1 1 20.50 19.51 1.03 o 8 -1 1 129.47 126.65 2.59 o 9 -1 1 81.27 85.93 3.23 o -9 0 1 2.22 2.77 0.64 o -8 0 1 77.71 77.60 1.98 o -7 0 1 0.48 0.19 0.30 o -6 0 1 217.69 235.19 2.74 o -5 0 1 862.07 896.25 6.30 o -4 0 1 11.81 21.40 0.48 o -3 0 1 3752.91 3411.19 57.71 o -1 0 1 384.25 357.20 2.49 o 1 0 1 11.90 13.85 0.48 o 2 0 1 212.43 211.70 1.89 o 3 0 1 83.47 98.77 1.25 o 4 0 1 413.89 488.15 3.96 o 5 0 1 126.30 135.64 1.98 o 6 0 1 61.66 58.29 1.40 o 7 0 1 22.71 21.96 1.03 o 8 0 1 2.21 0.92 0.37 o 9 0 1 0.29 -0.53 0.73 o -10 1 1 0.32 1.41 0.71 o -9 1 1 0.01 -0.22 0.30 o -8 1 1 7.65 7.79 0.67 o -7 1 1 126.78 131.93 2.10 o -6 1 1 26.50 28.44 0.98 o -5 1 1 532.57 527.19 4.02 o -4 1 1 417.31 438.89 4.48 o -3 1 1 2667.11 2613.35 50.59 o -2 1 1 0.42 1.59 0.17 o -1 1 1 714.09 641.35 6.23 o 0 1 1 123.84 120.07 1.28 o 1 1 1 387.43 376.61 2.46 o 2 1 1 25.19 30.77 0.65 o 3 1 1 43.57 53.00 0.84 o 4 1 1 1121.90 1180.17 7.04 o 5 1 1 106.88 112.70 1.72 o 6 1 1 116.78 119.36 1.93 o 7 1 1 7.72 7.97 0.73 o 8 1 1 113.24 103.96 2.73 o 9 1 1 51.14 49.52 1.98 o -10 2 1 5.61 6.11 0.56 o -9 2 1 69.05 66.39 1.97 o -8 2 1 13.02 11.61 0.80 o -7 2 1 68.38 63.99 1.47 o -6 2 1 5.99 4.54 0.36 o -5 2 1 150.48 157.68 2.09 o -4 2 1 289.05 334.59 3.04 o -3 2 1 1503.36 1418.06 14.32 o -2 2 1 328.87 318.16 2.68 o -1 2 1 1106.85 1035.59 9.41 o 0 2 1 993.03 947.05 6.48 o 1 2 1 818.67 815.11 5.29 o 2 2 1 136.87 141.36 1.43 o 3 2 1 123.39 122.65 1.41 o 4 2 1 147.19 165.39 1.79 o 5 2 1 21.12 22.28 0.75 o 6 2 1 128.48 123.98 2.10 o 7 2 1 2.00 1.53 0.39 o 8 2 1 132.30 118.47 2.68 o -10 3 1 31.80 32.78 1.83 o -9 3 1 0.91 0.39 0.59 o -8 3 1 180.79 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136.33 2.03 o 1 -5 9 449.22 484.02 4.60 o 2 -5 9 48.65 46.04 1.52 o 3 -5 9 28.90 25.68 1.23 o 4 -5 9 37.77 43.33 1.75 o 5 -5 9 6.13 5.70 0.98 o -9 -4 9 1.28 -0.20 0.70 o -8 -4 9 160.26 161.44 2.81 o -7 -4 9 10.11 10.68 0.74 o -6 -4 9 1.14 0.58 0.30 o -5 -4 9 1099.99 1070.87 6.67 o -4 -4 9 575.82 563.15 4.17 o -3 -4 9 4.41 2.69 0.29 o -2 -4 9 2.32 0.78 0.26 o -1 -4 9 197.25 203.33 2.60 o 0 -4 9 26.96 20.27 0.98 o 1 -4 9 444.33 390.93 4.58 o 2 -4 9 6.94 6.90 0.61 o 3 -4 9 69.13 68.98 1.58 o 4 -4 9 45.62 48.49 2.04 o 5 -4 9 0.56 0.83 0.59 o -9 -3 9 5.86 6.17 0.54 o -8 -3 9 25.06 26.50 0.96 o -7 -3 9 80.37 79.67 1.55 o -6 -3 9 372.36 393.37 3.88 o -5 -3 9 178.67 192.79 2.51 o -4 -3 9 7.68 5.04 0.43 o -3 -3 9 52.56 67.11 1.25 o -2 -3 9 83.99 82.54 1.70 o -1 -3 9 58.23 51.26 1.39 o 0 -3 9 24.06 22.42 1.08 o 1 -3 9 6.56 3.71 0.50 o 2 -3 9 2.89 2.33 0.59 o 3 -3 9 73.73 74.11 1.98 o 4 -3 9 37.73 38.68 1.62 o 5 -3 9 2.60 3.99 0.61 o -9 -2 9 5.34 4.53 0.68 o -8 -2 9 21.65 26.13 1.06 o -7 -2 9 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144.50 2.23 o -1 0 9 437.08 427.15 4.84 o 0 0 9 19.77 17.34 0.91 o 1 0 9 91.30 88.18 2.27 o 2 0 9 1.06 -0.56 0.56 o 3 0 9 5.96 4.13 0.72 o 4 0 9 17.41 16.64 1.32 o -10 1 9 0.29 2.04 0.66 o -9 1 9 109.64 114.57 3.11 o -8 1 9 77.94 69.84 1.99 o -7 1 9 4.46 2.45 0.69 o -6 1 9 153.81 151.24 2.58 o -5 1 9 63.64 74.20 1.73 o -4 1 9 418.08 415.58 6.10 o -3 1 9 1009.76 997.20 7.96 o -2 1 9 104.90 108.63 2.46 o -1 1 9 8.92 6.55 0.58 o 0 1 9 18.93 16.17 1.04 o 1 1 9 9.19 7.98 0.80 o 2 1 9 34.68 36.23 1.93 o 3 1 9 33.05 34.14 2.23 o 4 1 9 46.59 54.00 2.66 o -9 2 9 2.98 0.66 0.61 o -8 2 9 237.81 233.28 4.24 o -7 2 9 6.30 5.47 0.67 o -6 2 9 47.93 44.18 1.42 o -5 2 9 1.22 0.04 0.42 o -4 2 9 3.79 4.16 0.56 o -3 2 9 285.43 289.40 3.77 o -2 2 9 6.88 5.94 0.54 o -1 2 9 85.25 83.11 1.81 o 0 2 9 14.68 14.76 0.92 o 1 2 9 23.09 22.51 1.34 o 2 2 9 1.81 -0.01 0.46 o 3 2 9 0.10 1.91 0.80 o -9 3 9 0.32 -0.52 0.52 o -8 3 9 1.73 -0.07 0.44 o -7 3 9 1.66 0.72 0.51 o -6 3 9 261.00 276.40 3.78 o -5 3 9 85.19 83.64 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