#------------------------------------------------------------------------------ #$Date: 2022-02-16 04:56:49 +0200 (Wed, 16 Feb 2022) $ #$Revision: 272987 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/25/2022554.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_2022554 _cell_angle_alpha 90.000 _cell_angle_beta 99.826 _cell_angle_gamma 90.000 _cell_length_a 10.2760 _cell_length_b 6.5173 _cell_length_c 19.3323 _exptl_crystal_F_000 596.00 _reflns_d_resolution_high 0.8014 _cod_data_source_file um5054sp20043_0m_1p3749GPasup8.hkl _cod_data_source_block sp20043_0m_1p3749GPa _shelx_title ' sp20043_0m_a.res in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 100.05 _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 3871.34 3997.35 35.45 o 6 0 0 989.57 1099.39 14.43 o 8 0 0 14.97 13.33 2.30 o 10 0 0 80.55 74.68 4.81 o 1 1 0 427.69 379.35 2.08 o 2 1 0 886.04 793.83 4.71 o 3 1 0 74.38 76.97 0.78 o 4 1 0 1365.23 1377.66 9.04 o 5 1 0 0.87 0.45 0.58 o 6 1 0 234.78 225.24 2.52 o 7 1 0 108.02 104.48 2.14 o 8 1 0 0.00 0.95 1.50 o 9 1 0 39.22 38.48 2.44 o 10 1 0 0.75 2.72 2.43 o 11 1 0 5.34 5.21 4.07 o 2 2 0 195.34 202.85 1.31 o 3 2 0 1.55 0.24 0.47 o 4 2 0 385.64 397.91 2.71 o 5 2 0 55.93 62.50 1.36 o 6 2 0 30.79 29.53 0.96 o 7 2 0 184.27 189.76 2.51 o 8 2 0 197.35 201.29 3.51 o 9 2 0 1.50 2.78 2.10 o 10 2 0 2.06 2.92 2.39 o 11 2 0 1.29 -1.31 3.65 o 1 3 0 1063.30 1049.40 9.08 o 2 3 0 9.36 8.67 0.50 o 3 3 0 201.55 214.87 2.68 o 4 3 0 128.88 121.36 1.53 o 5 3 0 89.91 91.49 1.44 o 6 3 0 125.84 131.02 1.92 o 7 3 0 87.11 87.41 1.97 o 8 3 0 2.68 4.48 1.86 o 9 3 0 25.15 23.34 2.61 o 10 3 0 2.84 5.17 3.30 o 11 3 0 38.38 39.35 3.89 o 0 4 0 149.11 147.53 3.24 o 1 4 0 10010.92 10271.03 80.07 o 2 4 0 394.19 402.61 4.01 o 3 4 0 49.24 55.91 1.30 o 4 4 0 2.03 1.59 0.90 o 5 4 0 17.42 17.64 1.38 o 6 4 0 109.77 120.55 2.06 o 7 4 0 385.54 382.12 6.71 o 8 4 0 68.45 65.73 2.88 o 9 4 0 8.45 5.38 2.85 o 10 4 0 0.75 0.45 3.17 o 11 4 0 2.43 4.53 5.69 o 1 5 0 320.85 348.85 5.93 o 2 5 0 49.58 47.70 3.50 o 3 5 0 40.71 39.97 1.84 o 4 5 0 11.12 8.78 1.92 o 5 5 0 20.86 20.41 2.25 o 6 5 0 4.96 5.11 1.54 o 7 5 0 7.71 6.33 2.48 o 8 5 0 52.90 60.67 3.87 o 9 5 0 3.36 7.90 3.69 o 0 6 0 2223.81 2225.86 39.44 o 1 6 0 240.81 229.19 7.80 o 2 6 0 349.18 337.32 7.66 o 3 6 0 4.49 5.24 4.22 o 4 6 0 22.20 18.99 4.59 o 5 6 0 88.25 98.11 6.01 o 6 6 0 10.94 7.64 7.77 o 7 6 0 3.15 -4.66 14.20 o 8 6 0 0.44 1.36 8.80 o 1 7 0 30.98 29.48 5.45 o 2 7 0 49.23 32.92 6.66 o 3 7 0 4.46 3.23 6.39 o 4 7 0 17.31 19.29 6.17 o 5 7 0 6.73 5.84 7.29 o 1 8 0 64.78 73.26 15.95 o 2 8 0 104.92 56.53 11.36 o -11 0 1 49.14 35.35 15.16 o -9 0 1 88.87 80.34 3.50 o -7 0 1 6.24 2.25 1.53 o -5 0 1 2664.55 2875.96 25.69 o -3 0 1 139.54 133.58 1.36 o -1 0 1 927.35 873.25 12.30 o 3 0 1 884.27 871.52 8.33 o 5 0 1 779.23 829.01 9.89 o 7 0 1 99.98 90.76 3.92 o 9 0 1 536.22 545.50 8.77 o 11 0 1 51.62 54.96 3.78 o -12 1 1 3.85 -1.37 7.75 o -11 1 1 4.68 9.26 4.70 o -10 1 1 16.11 14.70 3.17 o -9 1 1 64.69 64.95 3.32 o -8 1 1 132.02 130.42 3.17 o -7 1 1 7.22 6.63 1.21 o -6 1 1 32.26 30.24 0.78 o -5 1 1 361.78 367.66 2.39 o -4 1 1 160.19 158.47 1.19 o -3 1 1 277.87 263.16 1.78 o -2 1 1 386.85 373.97 2.26 o -1 1 1 1606.38 1522.63 9.14 o 0 1 1 825.82 778.38 6.19 o 1 1 1 2128.31 1896.07 13.75 o 2 1 1 261.05 252.75 1.83 o 3 1 1 654.12 618.20 4.16 o 4 1 1 148.72 147.96 1.51 o 5 1 1 493.34 500.84 4.51 o 6 1 1 17.17 18.96 1.34 o 7 1 1 125.04 125.19 2.62 o 8 1 1 28.66 25.97 1.72 o 9 1 1 1.94 1.84 1.63 o 10 1 1 0.08 -2.12 2.12 o 11 1 1 75.72 74.44 4.43 o -11 2 1 8.67 3.04 4.82 o -10 2 1 1.64 -2.63 3.01 o -9 2 1 5.83 5.58 2.31 o -8 2 1 15.12 13.59 1.99 o -7 2 1 283.10 303.47 3.26 o -6 2 1 4.46 4.17 0.78 o -5 2 1 227.50 230.69 1.85 o -4 2 1 55.40 55.89 0.74 o -3 2 1 48.09 47.33 0.60 o -2 2 1 296.08 280.47 1.84 o -1 2 1 3469.57 3397.23 20.82 o 2 2 1 149.84 144.97 1.15 o 3 2 1 0.81 0.51 0.42 o 4 2 1 459.41 447.69 3.34 o 5 2 1 0.35 0.14 0.84 o 6 2 1 16.60 16.81 1.10 o 7 2 1 241.62 234.65 3.30 o 8 2 1 106.19 104.17 2.15 o 9 2 1 30.41 27.63 1.81 o 10 2 1 1.81 1.62 2.34 o 11 2 1 13.76 13.76 3.31 o -11 3 1 0.13 -1.63 3.74 o -10 3 1 9.16 9.28 3.18 o -9 3 1 20.89 23.01 2.91 o -8 3 1 38.45 42.90 2.58 o -7 3 1 5.22 4.60 1.66 o -6 3 1 130.76 137.48 3.03 o -5 3 1 80.26 75.18 1.16 o -4 3 1 180.93 173.83 1.63 o -3 3 1 58.00 58.89 0.84 o -2 3 1 111.85 110.97 1.34 o -1 3 1 213.73 204.40 2.50 o 0 3 1 853.31 855.23 6.78 o 1 3 1 3.41 4.44 0.49 o 2 3 1 564.42 599.10 4.27 o 3 3 1 224.57 236.71 2.10 o 4 3 1 124.60 103.05 1.32 o 5 3 1 6.23 7.36 0.84 o 6 3 1 1.24 0.59 1.02 o 7 3 1 99.27 94.49 2.52 o 8 3 1 83.05 82.65 2.35 o 9 3 1 0.70 -1.09 2.12 o 10 3 1 0.60 0.48 2.36 o 11 3 1 8.89 4.63 3.92 o -11 4 1 0.55 0.94 4.40 o -10 4 1 0.24 -1.86 3.46 o -9 4 1 5.50 0.65 2.85 o -8 4 1 99.06 98.22 3.20 o -7 4 1 16.52 18.93 3.02 o -6 4 1 82.01 82.29 1.76 o -5 4 1 12.61 13.21 1.19 o -4 4 1 14.73 13.50 0.97 o -3 4 1 36.09 35.54 1.05 o -2 4 1 22.27 19.10 1.60 o -1 4 1 63.85 62.46 1.86 o 0 4 1 5225.85 5293.64 40.15 o 1 4 1 345.17 375.19 4.65 o 2 4 1 77.52 79.98 1.48 o 3 4 1 81.66 95.26 1.70 o 4 4 1 231.84 246.43 3.86 o 5 4 1 0.88 2.33 1.18 o 6 4 1 162.81 192.42 2.76 o 7 4 1 177.31 166.50 3.41 o 8 4 1 353.99 397.24 6.10 o 9 4 1 0.07 1.53 3.53 o 10 4 1 6.51 9.49 3.53 o -10 5 1 4.88 3.05 7.17 o -9 5 1 32.73 31.92 4.68 o -8 5 1 2.20 -0.50 3.15 o -7 5 1 64.99 63.71 3.36 o -6 5 1 263.49 263.72 5.54 o -5 5 1 46.26 46.52 2.11 o -4 5 1 52.90 52.20 2.20 o -3 5 1 26.42 27.11 2.38 o -2 5 1 0.74 6.47 2.77 o -1 5 1 188.54 186.16 5.34 o 0 5 1 289.70 283.67 19.92 o 1 5 1 1.84 5.76 2.81 o 2 5 1 46.81 45.53 3.39 o 3 5 1 31.57 37.52 2.20 o 4 5 1 44.46 45.79 2.56 o 5 5 1 14.58 14.70 2.01 o 6 5 1 46.62 51.25 2.71 o 7 5 1 29.49 38.27 3.09 o 8 5 1 7.97 2.19 3.66 o 9 5 1 0.09 -1.09 3.85 o -8 6 1 0.16 12.71 10.14 o -7 6 1 12.00 6.90 9.46 o -6 6 1 0.00 9.18 7.88 o -5 6 1 12.66 17.65 5.14 o -4 6 1 0.05 0.68 6.00 o -3 6 1 64.60 57.84 6.03 o -2 6 1 2.14 7.86 4.46 o -1 6 1 375.54 386.98 10.82 o 0 6 1 1723.56 1756.22 19.72 o 1 6 1 286.23 318.77 7.74 o 2 6 1 346.35 359.70 8.59 o 3 6 1 7.47 1.69 4.36 o 4 6 1 30.61 32.38 4.81 o 5 6 1 0.45 7.82 4.60 o 6 6 1 25.34 20.05 6.40 o 7 6 1 33.57 38.11 11.65 o 8 6 1 2.94 -3.87 9.52 o -5 7 1 1.16 6.33 7.62 o -4 7 1 18.08 26.85 6.26 o -3 7 1 2.01 3.42 6.48 o -2 7 1 25.46 20.78 5.96 o -1 7 1 130.74 148.75 7.85 o 0 7 1 30.66 37.73 6.15 o 1 7 1 4.99 2.62 5.96 o 2 7 1 2.04 10.49 6.19 o 3 7 1 5.23 -6.03 6.03 o 4 7 1 8.73 7.74 6.19 o 5 7 1 9.57 6.96 9.00 o -2 8 1 54.34 40.02 11.22 o -1 8 1 82.32 56.80 11.47 o 1 8 1 312.55 288.18 16.25 o 2 8 1 27.31 39.50 11.03 o -12 0 2 5.09 0.67 6.39 o -10 0 2 28.91 23.65 4.51 o -8 0 2 6.46 6.25 2.32 o -6 0 2 3.89 4.63 1.04 o -4 0 2 2446.89 2447.37 22.98 o -2 0 2 454.43 415.32 8.06 o 2 0 2 65.85 60.38 1.26 o 4 0 2 216.73 203.27 2.72 o 6 0 2 0.98 -0.11 1.03 o 8 0 2 133.40 121.89 4.70 o 10 0 2 9.05 7.51 2.95 o -12 1 2 6.75 -2.97 8.80 o -11 1 2 28.75 26.85 8.88 o -10 1 2 10.09 7.24 2.51 o -9 1 2 0.00 5.50 2.07 o -8 1 2 79.51 80.63 2.68 o -7 1 2 9.91 10.18 1.02 o -6 1 2 765.10 843.37 5.96 o -5 1 2 705.90 745.58 5.10 o -4 1 2 294.69 294.79 2.42 o -3 1 2 148.07 137.88 1.18 o -2 1 2 71.79 66.04 0.70 o -1 1 2 36.27 35.05 1.22 o 2 1 2 100.01 95.66 1.45 o 3 1 2 60.06 56.43 1.25 o 4 1 2 67.86 69.31 2.43 o 5 1 2 20.21 19.75 0.77 o 6 1 2 332.36 330.13 6.99 o 7 1 2 41.57 47.99 1.95 o 8 1 2 81.41 86.76 3.04 o 9 1 2 2.98 0.89 1.70 o 10 1 2 18.29 17.59 2.20 o 11 1 2 0.78 1.50 2.52 o -12 2 2 4.70 11.04 9.65 o -11 2 2 3.60 7.88 4.97 o -10 2 2 1.52 0.21 2.84 o -9 2 2 4.08 2.14 1.86 o -8 2 2 63.58 60.89 2.38 o -7 2 2 43.99 44.70 1.45 o -6 2 2 97.94 101.56 1.44 o -5 2 2 839.43 868.95 5.68 o -4 2 2 819.65 834.25 5.81 o -3 2 2 676.15 667.83 4.32 o -2 2 2 1510.75 1526.06 9.98 o -1 2 2 2241.39 2091.29 15.85 o 0 2 2 6.47 7.75 0.64 o 1 2 2 1445.51 1336.90 10.28 o 2 2 2 1.21 0.10 0.37 o 3 2 2 244.43 262.10 2.99 o 4 2 2 77.16 79.08 1.06 o 5 2 2 445.73 428.14 3.93 o 6 2 2 30.00 31.55 1.46 o 7 2 2 93.19 93.64 3.65 o 8 2 2 8.05 9.35 2.30 o 9 2 2 91.81 83.52 2.33 o 10 2 2 49.93 50.23 2.42 o 11 2 2 42.10 44.09 3.21 o -11 3 2 91.60 98.91 6.16 o -10 3 2 0.44 -0.20 3.45 o -9 3 2 90.39 92.32 3.08 o -8 3 2 134.47 137.81 3.43 o -7 3 2 110.41 118.62 2.74 o -6 3 2 651.70 691.15 5.21 o -5 3 2 1053.70 1133.97 7.32 o -4 3 2 6.20 6.65 0.70 o -3 3 2 438.87 469.24 3.30 o -2 3 2 464.98 474.76 3.19 o -1 3 2 250.35 262.93 3.01 o 0 3 2 7.56 7.88 1.08 o 1 3 2 9.36 7.73 0.75 o 2 3 2 268.30 260.70 2.57 o 3 3 2 345.96 343.68 3.45 o 4 3 2 26.37 20.56 0.90 o 5 3 2 23.53 27.04 1.21 o 6 3 2 8.86 9.01 1.10 o 7 3 2 372.06 382.26 4.76 o 8 3 2 57.63 53.15 2.49 o 9 3 2 1.01 3.13 2.03 o 10 3 2 3.49 4.99 2.71 o 11 3 2 4.04 1.88 3.07 o -11 4 2 5.11 8.37 4.05 o -10 4 2 0.51 4.08 3.54 o -9 4 2 15.88 12.55 3.49 o -8 4 2 32.23 25.81 3.06 o -7 4 2 98.35 99.76 2.90 o -6 4 2 0.06 -1.32 1.32 o -5 4 2 477.15 472.82 4.79 o -4 4 2 50.14 51.12 1.05 o -3 4 2 357.25 350.78 2.97 o -2 4 2 151.99 155.71 1.98 o -1 4 2 153.67 175.37 3.28 o 0 4 2 761.50 754.59 7.31 o 1 4 2 280.49 326.49 2.94 o 2 4 2 558.41 546.07 5.37 o 3 4 2 0.29 0.18 0.87 o 4 4 2 24.40 25.80 1.37 o 5 4 2 0.18 -0.78 1.37 o 6 4 2 174.55 183.59 3.46 o 7 4 2 309.19 320.42 6.05 o 8 4 2 153.53 151.01 4.41 o 9 4 2 3.96 8.56 2.51 o 10 4 2 7.74 5.83 7.21 o -10 5 2 11.40 13.09 4.60 o -9 5 2 4.35 3.62 3.59 o -8 5 2 6.49 3.64 3.17 o -7 5 2 0.82 -3.13 4.59 o -6 5 2 8.74 10.63 1.78 o -5 5 2 527.81 526.17 7.72 o -4 5 2 80.33 80.90 2.68 o -3 5 2 21.09 20.71 2.50 o -2 5 2 47.26 44.80 3.46 o -1 5 2 4.67 11.15 2.60 o 0 5 2 3.11 3.72 2.88 o 1 5 2 55.74 54.95 2.99 o 2 5 2 1.23 1.15 1.04 o 3 5 2 59.07 54.38 1.84 o 4 5 2 1.89 2.32 1.97 o 5 5 2 25.63 26.23 1.68 o 6 5 2 0.03 1.49 2.15 o 7 5 2 122.58 122.32 3.33 o 8 5 2 0.04 7.08 4.06 o 9 5 2 13.38 18.34 7.31 o -8 6 2 5.22 -10.10 10.10 o -7 6 2 0.41 -11.02 22.58 o -6 6 2 7.45 4.50 6.85 o -5 6 2 91.46 85.98 8.04 o -4 6 2 165.76 155.58 9.87 o -3 6 2 6.35 5.25 3.40 o -2 6 2 4.95 2.28 3.35 o -1 6 2 87.50 85.08 3.78 o 0 6 2 138.17 132.28 4.65 o 1 6 2 427.11 423.92 10.48 o 2 6 2 136.71 143.18 5.66 o 3 6 2 38.13 38.06 3.98 o 4 6 2 1.92 3.69 5.64 o 5 6 2 18.50 13.31 5.19 o 6 6 2 72.17 67.52 20.09 o 7 6 2 269.35 264.68 12.91 o -5 7 2 118.57 110.80 10.90 o -4 7 2 37.50 27.25 6.75 o -3 7 2 6.24 27.16 6.17 o -2 7 2 5.10 3.25 6.37 o -1 7 2 16.07 10.09 5.53 o 0 7 2 34.13 18.50 5.13 o 1 7 2 44.21 37.43 5.66 o 2 7 2 1.36 2.82 5.18 o 3 7 2 7.03 4.18 5.20 o 4 7 2 1.12 -2.77 5.29 o 5 7 2 12.28 2.76 13.88 o -2 8 2 0.29 -8.00 10.15 o -1 8 2 1.48 -24.27 24.27 o 1 8 2 253.52 209.07 20.46 o -11 0 3 3.01 -2.72 4.36 o -9 0 3 5.41 6.27 2.32 o -7 0 3 0.88 1.85 1.86 o -5 0 3 557.45 585.73 6.20 o -3 0 3 894.37 878.56 11.33 o 5 0 3 0.27 -0.27 0.93 o 7 0 3 3270.91 3175.38 41.12 o 9 0 3 1677.44 1630.63 28.04 o 11 0 3 2.67 2.67 3.28 o -12 1 3 0.01 5.17 5.78 o -11 1 3 66.91 52.17 5.01 o -10 1 3 0.83 -2.14 2.53 o -9 1 3 28.22 26.28 2.02 o -8 1 3 3.95 3.51 1.31 o -7 1 3 251.97 248.31 2.99 o -6 1 3 314.31 330.41 2.91 o -5 1 3 8605.40 9304.27 130.19 o -4 1 3 497.02 494.83 3.65 o -3 1 3 2359.15 2283.34 16.11 o -2 1 3 1.22 0.76 0.49 o 3 1 3 1366.49 1318.57 26.64 o 4 1 3 23.94 20.86 0.84 o 5 1 3 566.01 569.49 4.71 o 6 1 3 144.34 142.99 1.96 o 7 1 3 1160.90 1108.32 12.77 o 8 1 3 17.79 17.85 2.01 o 9 1 3 19.39 20.37 2.01 o 10 1 3 1.22 0.23 2.30 o 11 1 3 0.35 -0.65 3.38 o -12 2 3 4.04 7.56 7.72 o -11 2 3 2.78 10.05 4.72 o -10 2 3 0.46 -2.12 2.71 o -9 2 3 0.24 -2.09 2.09 o -8 2 3 0.35 0.96 1.63 o -7 2 3 4.24 3.37 1.16 o -6 2 3 6.92 6.98 0.85 o -5 2 3 127.05 133.10 1.91 o -4 2 3 598.40 606.03 4.59 o -3 2 3 308.90 316.16 2.88 o -2 2 3 39.61 38.93 1.05 o -1 2 3 475.87 462.89 5.55 o 0 2 3 2.53 2.44 0.97 o 1 2 3 660.69 604.27 12.99 o 2 2 3 547.91 572.28 7.64 o 3 2 3 3.15 4.58 0.81 o 4 2 3 40.62 43.21 0.91 o 5 2 3 45.79 46.03 1.02 o 6 2 3 820.28 838.69 7.20 o 7 2 3 1834.42 1886.68 19.63 o 8 2 3 3295.96 3432.26 32.79 o 9 2 3 716.82 707.37 7.30 o 10 2 3 230.03 195.39 4.72 o 11 2 3 0.98 5.50 4.00 o -11 3 3 2.64 -0.32 7.09 o -10 3 3 9.10 9.44 3.01 o -9 3 3 97.87 94.17 5.64 o -8 3 3 374.39 395.81 5.10 o -7 3 3 354.84 372.92 4.36 o -6 3 3 2123.92 2224.68 13.66 o -5 3 3 174.14 192.09 1.92 o -4 3 3 1366.67 1402.00 9.65 o -3 3 3 472.24 505.10 3.51 o -2 3 3 438.43 452.11 4.08 o -1 3 3 215.27 219.45 2.05 o 0 3 3 702.71 648.82 8.79 o 1 3 3 8.36 7.50 1.03 o 2 3 3 373.59 389.93 3.22 o 3 3 3 234.00 241.88 2.79 o 4 3 3 154.48 149.87 2.05 o 5 3 3 26.13 26.43 1.26 o 6 3 3 58.47 55.72 1.77 o 7 3 3 497.17 489.50 7.94 o 8 3 3 6.22 3.73 2.11 o 9 3 3 0.66 -2.51 2.51 o 10 3 3 1.28 1.46 3.52 o 11 3 3 1.42 2.98 10.12 o -11 4 3 3.14 6.62 3.81 o -10 4 3 2.48 10.66 5.03 o -9 4 3 0.00 -0.82 3.92 o -8 4 3 3.45 1.66 2.47 o -7 4 3 9.26 9.73 2.43 o -6 4 3 0.65 0.95 1.15 o -5 4 3 4.68 4.06 1.19 o -4 4 3 418.39 417.24 3.64 o -3 4 3 13.28 11.87 0.95 o -2 4 3 67.83 64.10 1.81 o -1 4 3 101.06 105.68 2.98 o 0 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