#------------------------------------------------------------------------------ #$Date: 2018-03-08 09:33:56 +0200 (Thu, 08 Mar 2018) $ #$Revision: 206838 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/10/2021051.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_2021051 _cell_angle_alpha 90.000 _cell_angle_beta 108.605 _cell_angle_gamma 90.000 _cell_length_a 9.6552 _cell_length_b 10.7203 _cell_length_c 7.4480 _exptl_crystal_F_000 296.00 _reflns_d_resolution_high 0.7940 _cod_data_source_file ov31091sup2.hkl _cod_data_source_block 1 _shelx_title ' Lippe2 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 111.29 _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 54.60 49.87 1.05 o 2 0 0 12385.26 10855.13 29.07 o 3 0 0 7399.26 6608.32 60.43 o 4 0 0 12.04 11.22 0.83 o 5 0 0 4368.88 4264.10 29.51 o 6 0 0 209.74 185.13 5.35 o 7 0 0 294.19 294.61 2.31 o 8 0 0 318.55 328.91 3.00 o 9 0 0 4.92 5.04 0.36 o 10 0 0 24.59 24.95 0.79 o 11 0 0 26.07 28.93 0.94 o 1 1 0 46.75 39.15 0.60 o 2 1 0 2940.10 2696.57 23.20 o 3 1 0 1716.46 1585.28 12.42 o 4 1 0 457.58 386.76 5.46 o 5 1 0 29.79 31.42 1.12 o 6 1 0 383.71 326.63 4.56 o 7 1 0 227.10 228.59 1.59 o 8 1 0 86.59 94.37 1.02 o 9 1 0 193.81 198.29 1.56 o 10 1 0 4.02 3.33 0.24 o 11 1 0 79.68 83.31 1.22 o 0 2 0 3565.19 3571.62 27.80 o 1 2 0 3.82 3.49 0.18 o 2 2 0 28.39 36.51 0.73 o 3 2 0 631.67 647.78 4.53 o 4 2 0 2.45 1.71 0.26 o 5 2 0 248.51 282.03 3.73 o 6 2 0 14.12 13.55 0.85 o 7 2 0 29.69 27.97 0.51 o 8 2 0 0.39 1.31 0.17 o 9 2 0 18.27 19.95 0.54 o 10 2 0 2.70 1.90 0.19 o 11 2 0 0.66 0.33 0.15 o 1 3 0 302.65 251.98 4.03 o 2 3 0 419.18 382.43 4.09 o 3 3 0 9.74 14.83 0.67 o 4 3 0 397.70 368.99 4.34 o 5 3 0 8.33 7.11 0.64 o 6 3 0 2.55 3.01 0.45 o 7 3 0 8.09 7.79 0.40 o 8 3 0 47.81 47.08 0.86 o 9 3 0 1.77 1.20 0.19 o 10 3 0 2.76 2.02 0.19 o 11 3 0 0.01 0.28 0.12 o 0 4 0 890.00 920.44 14.60 o 1 4 0 19.36 17.97 0.56 o 2 4 0 591.58 649.35 7.85 o 3 4 0 85.96 83.78 1.75 o 4 4 0 250.46 258.95 3.93 o 5 4 0 135.17 136.77 2.69 o 6 4 0 0.51 0.69 0.20 o 7 4 0 116.50 119.70 1.47 o 8 4 0 42.82 41.98 0.81 o 9 4 0 33.71 31.41 0.71 o 10 4 0 16.64 17.32 0.46 o 11 4 0 7.68 7.72 0.77 o 1 5 0 54.88 63.07 1.35 o 2 5 0 25.50 27.56 1.01 o 3 5 0 111.72 120.77 2.58 o 4 5 0 77.30 69.81 1.81 o 5 5 0 225.33 207.02 3.62 o 6 5 0 9.41 8.54 0.33 o 7 5 0 23.83 24.35 0.56 o 8 5 0 3.99 3.58 0.25 o 9 5 0 0.35 0.71 0.17 o 10 5 0 0.09 0.07 0.11 o 0 6 0 266.85 299.99 4.81 o 1 6 0 322.35 329.72 3.90 o 2 6 0 245.68 253.87 3.30 o 3 6 0 149.66 141.29 3.01 o 4 6 0 101.42 102.37 3.11 o 5 6 0 42.53 42.23 0.70 o 6 6 0 379.72 367.07 3.75 o 7 6 0 33.73 35.96 0.70 o 8 6 0 45.41 48.31 0.83 o 9 6 0 1.86 1.80 0.18 o 10 6 0 4.74 4.96 0.23 o 1 7 0 204.03 209.94 3.47 o 2 7 0 16.96 12.29 0.98 o 3 7 0 37.09 40.19 1.15 o 4 7 0 81.40 86.74 1.10 o 5 7 0 164.67 158.59 1.39 o 6 7 0 7.05 7.53 0.34 o 7 7 0 34.30 30.83 0.63 o 8 7 0 2.32 3.31 0.21 o 9 7 0 0.04 0.26 0.11 o 0 8 0 17.13 8.96 0.68 o 1 8 0 168.21 173.03 1.90 o 2 8 0 11.96 16.63 0.53 o 3 8 0 125.84 133.97 1.55 o 4 8 0 0.71 0.77 0.32 o 5 8 0 5.25 7.24 0.35 o 6 8 0 56.25 52.14 0.81 o 7 8 0 0.19 0.32 0.13 o 8 8 0 7.15 5.57 0.24 o 9 8 0 8.57 9.84 0.35 o 1 9 0 1.59 0.58 0.19 o 2 9 0 298.60 291.36 2.24 o 3 9 0 48.12 40.52 0.90 o 4 9 0 54.58 56.87 1.00 o 5 9 0 0.54 0.48 0.14 o 6 9 0 0.74 0.86 0.14 o 7 9 0 12.85 11.27 0.37 o 8 9 0 4.42 3.75 0.25 o 0 10 0 219.57 231.16 3.51 o 1 10 0 5.26 6.46 0.37 o 2 10 0 44.97 51.60 0.90 o 3 10 0 13.18 12.72 0.45 o 4 10 0 2.25 2.29 0.22 o 5 10 0 105.15 112.10 1.28 o 6 10 0 3.77 3.69 0.24 o 7 10 0 43.26 40.88 0.71 o 1 11 0 6.14 7.80 0.37 o 2 11 0 0.41 1.02 0.15 o 3 11 0 13.25 12.27 0.40 o 4 11 0 13.36 12.86 0.43 o 5 11 0 2.55 2.65 0.19 o 6 11 0 15.74 19.32 0.47 o 0 12 0 141.20 142.88 1.77 o 1 12 0 0.97 0.70 0.13 o 2 12 0 73.96 70.92 1.00 o 3 12 0 7.16 8.52 0.34 o 4 12 0 10.51 10.97 0.37 o 5 12 0 5.75 3.84 0.27 o 1 13 0 0.27 0.40 0.13 o 2 13 0 10.86 8.08 0.30 o 3 13 0 0.26 0.32 0.12 o -11 1 1 1.59 0.75 0.14 o -10 1 1 0.64 1.15 0.19 o -9 1 1 14.93 14.78 0.45 o -8 1 1 31.51 30.94 0.60 o -7 1 1 5.34 4.85 0.33 o -6 1 1 80.47 86.63 1.99 o -5 1 1 49.18 49.45 1.23 o -4 1 1 268.70 266.48 2.78 o -3 1 1 183.83 171.13 2.14 o -2 1 1 146.12 132.77 1.50 o -1 1 1 61.36 54.88 0.64 o 0 1 1 17.27 17.62 0.37 o 1 1 1 475.92 441.01 4.62 o 2 1 1 552.46 511.47 3.77 o 3 1 1 398.49 354.31 2.76 o 4 1 1 182.30 189.73 2.37 o 5 1 1 180.74 162.75 2.53 o 6 1 1 16.23 18.40 1.10 o 7 1 1 13.01 12.77 0.40 o 8 1 1 0.28 0.17 0.15 o 9 1 1 7.83 6.78 0.33 o 10 1 1 22.91 27.46 0.61 o 11 1 1 0.04 0.16 0.24 o -11 2 1 0.55 0.19 0.13 o -10 2 1 22.15 19.77 0.54 o -9 2 1 153.28 154.40 1.61 o -8 2 1 29.17 29.49 0.60 o -7 2 1 278.06 283.89 3.19 o -6 2 1 97.28 109.15 2.31 o -5 2 1 78.06 85.21 1.79 o -4 2 1 588.89 587.62 6.64 o -3 2 1 63.67 56.38 1.09 o -2 2 1 106.56 94.43 1.20 o -1 2 1 2736.14 2443.18 24.73 o 0 2 1 16.31 11.16 0.46 o 1 2 1 791.21 688.72 7.89 o 2 2 1 897.49 823.29 9.11 o 3 2 1 10.59 13.02 0.54 o 4 2 1 518.11 511.38 6.41 o 5 2 1 267.33 271.76 3.72 o 6 2 1 53.39 55.83 0.94 o 7 2 1 469.95 469.27 3.51 o 8 2 1 47.64 46.48 0.83 o 9 2 1 72.55 68.67 0.97 o 10 2 1 1.96 3.51 0.24 o -11 3 1 0.49 -0.12 0.12 o -10 3 1 0.02 0.31 0.16 o -9 3 1 5.86 5.21 0.28 o -8 3 1 134.14 130.50 1.48 o -7 3 1 56.14 58.75 0.88 o -6 3 1 27.02 27.71 1.32 o -5 3 1 19.99 20.99 1.02 o -4 3 1 58.77 60.30 1.52 o -3 3 1 231.79 238.32 2.76 o -2 3 1 454.12 427.60 4.04 o -1 3 1 1.34 1.15 0.15 o 0 3 1 302.21 252.01 4.13 o 1 3 1 1.27 1.09 0.23 o 2 3 1 434.08 433.03 4.76 o 3 3 1 96.65 106.05 1.59 o 4 3 1 15.27 19.32 0.84 o 5 3 1 77.26 78.71 2.10 o 6 3 1 74.12 73.28 0.91 o 7 3 1 38.43 44.76 0.75 o 8 3 1 39.10 37.80 0.75 o 9 3 1 10.47 7.71 0.34 o 10 3 1 16.29 16.68 0.47 o -11 4 1 3.94 3.82 0.22 o -10 4 1 9.23 9.52 0.34 o -9 4 1 21.59 22.22 0.54 o -8 4 1 45.56 48.06 0.79 o -7 4 1 6.93 8.28 0.31 o -6 4 1 146.39 140.18 1.86 o -5 4 1 7.71 6.90 0.60 o -4 4 1 32.08 41.86 1.31 o -3 4 1 753.46 769.18 8.79 o -2 4 1 4.66 2.46 0.21 o -1 4 1 1980.95 2020.82 29.34 o 0 4 1 45.33 51.84 1.11 o 1 4 1 2052.33 2068.79 18.56 o 2 4 1 4.20 4.50 0.44 o 3 4 1 99.11 106.01 2.08 o 4 4 1 91.93 76.91 1.69 o 5 4 1 23.67 22.19 1.24 o 6 4 1 315.57 325.25 2.65 o 7 4 1 18.32 18.53 0.54 o 8 4 1 0.90 1.00 0.17 o 9 4 1 4.49 6.39 0.32 o 10 4 1 0.81 0.77 0.13 o -11 5 1 0.06 0.31 0.22 o -10 5 1 0.02 0.06 0.14 o -9 5 1 0.01 0.28 0.13 o -8 5 1 73.95 80.10 1.03 o -7 5 1 59.58 62.18 0.97 o -6 5 1 0.19 0.35 0.22 o -5 5 1 80.09 92.03 2.55 o -4 5 1 4.11 4.11 0.51 o -3 5 1 594.63 642.55 8.63 o -2 5 1 8.30 7.63 0.50 o -1 5 1 29.01 28.10 0.79 o 0 5 1 1.14 4.99 0.45 o 1 5 1 285.22 300.31 3.54 o 2 5 1 7.16 8.80 0.70 o 3 5 1 625.80 693.61 9.67 o 4 5 1 17.69 15.45 1.05 o 5 5 1 0.02 0.83 0.60 o 6 5 1 59.26 62.31 0.84 o 7 5 1 7.55 7.44 0.33 o 8 5 1 59.90 64.76 0.96 o 9 5 1 4.61 6.81 0.31 o 10 5 1 0.03 0.03 0.12 o -10 6 1 7.76 9.77 0.36 o -9 6 1 17.72 19.36 0.49 o -8 6 1 40.20 44.04 0.77 o -7 6 1 0.00 0.10 0.16 o -6 6 1 356.09 368.13 5.08 o -5 6 1 0.00 0.25 0.32 o -4 6 1 112.62 101.17 2.99 o -3 6 1 249.69 281.72 4.65 o -2 6 1 11.14 10.70 0.85 o -1 6 1 675.20 783.40 13.01 o 0 6 1 16.06 19.85 0.93 o 1 6 1 574.47 649.70 8.14 o 2 6 1 94.22 91.30 2.51 o 3 6 1 28.82 33.73 1.66 o 4 6 1 414.03 433.94 4.17 o 5 6 1 19.17 21.37 0.50 o 6 6 1 281.94 302.89 2.14 o 7 6 1 12.23 12.72 0.42 o 8 6 1 0.40 1.26 0.17 o 9 6 1 68.27 74.77 0.97 o -10 7 1 0.53 0.87 0.14 o -9 7 1 14.69 15.23 0.43 o -8 7 1 46.05 47.72 0.79 o -7 7 1 4.75 3.84 0.27 o -6 7 1 37.77 37.78 0.83 o -5 7 1 13.11 13.99 0.44 o -4 7 1 50.36 51.89 0.84 o -3 7 1 85.57 97.47 3.59 o -2 7 1 331.09 321.88 5.98 o -1 7 1 3.96 3.38 0.62 o 0 7 1 351.93 346.83 5.32 o 1 7 1 117.53 123.41 3.28 o 2 7 1 121.61 124.12 3.75 o 3 7 1 63.14 70.04 1.02 o 4 7 1 0.92 0.92 0.19 o 5 7 1 0.35 0.74 0.18 o 6 7 1 76.80 77.42 0.95 o 7 7 1 6.84 6.39 0.29 o 8 7 1 3.37 2.71 0.21 o 9 7 1 3.41 4.47 0.24 o -9 8 1 40.65 37.97 1.12 o -8 8 1 0.14 0.31 0.13 o -7 8 1 1.58 1.45 0.19 o -6 8 1 35.00 40.88 0.78 o -5 8 1 1.00 0.78 0.16 o -4 8 1 36.89 42.17 0.85 o -3 8 1 45.96 44.25 0.85 o -2 8 1 0.28 0.21 0.24 o -1 8 1 40.20 37.92 0.84 o 0 8 1 6.34 5.55 0.32 o 1 8 1 66.19 62.67 0.94 o 2 8 1 0.07 0.59 0.21 o 3 8 1 16.87 18.70 0.54 o 4 8 1 19.74 25.41 0.62 o 5 8 1 6.47 5.62 0.32 o 6 8 1 0.00 0.12 0.18 o 7 8 1 3.76 4.49 0.26 o 8 8 1 5.99 4.99 0.26 o -8 9 1 7.84 5.83 0.26 o -7 9 1 63.62 61.78 0.92 o -6 9 1 14.72 14.23 0.50 o -5 9 1 112.50 111.79 1.30 o -4 9 1 108.25 109.68 1.36 o -3 9 1 172.81 163.03 1.67 o -2 9 1 455.55 452.13 3.87 o -1 9 1 12.23 11.81 0.47 o 0 9 1 363.75 360.17 2.70 o 1 9 1 215.47 201.56 1.85 o 2 9 1 216.11 221.67 1.99 o 3 9 1 144.52 139.50 1.54 o 4 9 1 0.61 0.62 0.15 o 5 9 1 55.65 58.56 0.95 o 6 9 1 20.97 17.27 0.48 o 7 9 1 7.82 5.50 0.25 o 8 9 1 0.04 0.42 0.15 o -8 10 1 17.27 16.06 0.56 o -7 10 1 28.81 33.93 0.62 o -6 10 1 23.23 22.80 0.57 o -5 10 1 2.46 1.88 0.18 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6.32 6.39 0.24 o 1 13 1 3.26 3.92 0.25 o 2 13 1 2.74 3.83 0.20 o -12 0 2 5.42 6.62 0.83 o -11 0 2 2.75 3.35 0.37 o -10 0 2 3.26 3.76 0.39 o -9 0 2 0.19 0.40 0.25 o -8 0 2 26.88 29.04 0.84 o -7 0 2 112.24 125.25 4.28 o -6 0 2 3.91 3.20 0.68 o -5 0 2 836.57 921.61 7.41 o -4 0 2 5.01 7.87 0.59 o -3 0 2 141.43 131.20 2.68 o -2 0 2 10888.64 10228.23 79.74 o -1 0 2 469.15 436.92 3.73 o 0 0 2 10174.91 9353.75 26.04 o 1 0 2 130.39 148.14 3.89 o 2 0 2 31.60 27.40 0.98 o 3 0 2 1509.14 1677.78 14.52 o 4 0 2 80.05 77.92 2.44 o 5 0 2 248.11 283.24 6.02 o 6 0 2 78.77 90.13 1.50 o 7 0 2 5.54 4.69 0.40 o 8 0 2 14.19 17.98 0.78 o 9 0 2 0.26 0.64 0.21 o 10 0 2 0.00 -0.10 0.20 o -12 1 2 0.42 0.41 0.22 o -11 1 2 53.22 53.29 1.08 o -10 1 2 2.96 3.04 0.23 o -9 1 2 20.35 20.75 0.55 o -8 1 2 62.73 65.44 0.87 o -7 1 2 53.40 56.87 1.38 o -6 1 2 3.20 4.34 0.45 o -5 1 2 41.21 41.28 1.19 o -4 1 2 17.94 20.28 0.66 o -3 1 2 0.14 0.33 0.18 o -2 1 2 1240.07 1178.80 5.91 o -1 1 2 4094.12 3780.37 23.87 o 0 1 2 318.65 316.37 3.30 o 1 1 2 59.62 59.46 0.97 o 2 1 2 47.99 48.94 0.98 o 3 1 2 103.01 108.73 1.77 o 4 1 2 5.68 3.50 0.39 o 5 1 2 101.55 108.27 2.56 o 6 1 2 87.91 93.08 1.05 o 7 1 2 98.84 99.25 1.19 o 8 1 2 0.45 0.38 0.14 o 9 1 2 105.00 105.64 1.16 o 10 1 2 11.24 11.14 0.32 o -11 2 2 6.65 6.16 0.28 o -10 2 2 16.15 17.49 0.50 o -9 2 2 10.15 11.28 0.41 o -8 2 2 10.43 10.03 0.39 o -7 2 2 123.29 128.54 1.94 o -6 2 2 33.95 33.15 1.32 o -5 2 2 1227.37 1259.56 14.73 o -4 2 2 119.69 114.02 1.86 o -3 2 2 257.57 244.39 2.28 o -2 2 2 3152.69 3084.98 8.97 o -1 2 2 157.11 152.13 2.26 o 0 2 2 2318.06 2275.48 15.52 o 1 2 2 732.79 744.96 7.21 o 2 2 2 1.45 1.97 0.23 o 3 2 2 1189.83 1247.94 12.27 o 4 2 2 0.57 0.66 0.30 o 5 2 2 60.09 63.86 2.13 o 6 2 2 5.94 5.61 0.40 o 7 2 2 20.85 23.60 0.60 o 8 2 2 0.60 1.24 0.18 o 9 2 2 4.03 4.69 0.27 o 10 2 2 0.00 0.14 0.14 o -11 3 2 40.51 40.54 0.78 o -10 3 2 63.65 62.15 0.90 o -9 3 2 82.73 82.71 1.09 o -8 3 2 291.88 296.76 2.92 o -7 3 2 70.15 69.09 0.84 o -6 3 2 208.09 195.73 3.45 o -5 3 2 129.03 125.64 2.35 o -4 3 2 107.98 99.56 1.92 o -3 3 2 1177.37 1182.60 10.14 o -2 3 2 17.57 19.61 0.63 o -1 3 2 1167.46 1174.83 10.73 o 0 3 2 90.79 94.87 2.22 o 1 3 2 999.60 1024.92 14.26 o 2 3 2 205.03 203.92 2.78 o 3 3 2 31.70 32.93 1.47 o 4 3 2 132.97 124.83 3.16 o 5 3 2 144.33 142.87 1.53 o 6 3 2 134.26 134.78 1.33 o 7 3 2 114.94 115.46 1.41 o 8 3 2 10.78 11.02 0.44 o 9 3 2 20.46 17.80 0.44 o 10 3 2 12.60 13.85 0.47 o -11 4 2 3.08 1.71 0.15 o -10 4 2 0.80 1.00 0.16 o -9 4 2 16.85 16.09 0.46 o -8 4 2 9.52 10.16 0.38 o -7 4 2 11.23 9.34 0.35 o -6 4 2 42.11 41.82 1.21 o -5 4 2 147.31 144.10 3.00 o -4 4 2 2.45 4.17 0.48 o -3 4 2 270.29 272.46 4.92 o -2 4 2 96.15 85.89 1.68 o -1 4 2 5.28 3.79 0.54 o 0 4 2 16.39 12.50 0.82 o 1 4 2 196.80 205.49 2.90 o 2 4 2 62.41 69.63 1.71 o 3 4 2 19.85 16.37 1.10 o 4 4 2 63.26 61.03 2.33 o 5 4 2 8.11 10.01 0.43 o 6 4 2 0.01 0.21 0.20 o 7 4 2 38.89 36.05 0.73 o 8 4 2 8.06 7.52 0.34 o 9 4 2 1.27 1.03 0.18 o -11 5 2 1.09 0.34 0.24 o -10 5 2 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