#------------------------------------------------------------------------------ #$Date: 2023-04-05 19:06:07 +0300 (Wed, 05 Apr 2023) $ #$Revision: 282425 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/31/20/2312067.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_2312067 _cell_angle_alpha 79.482 _cell_angle_beta 89.215 _cell_angle_gamma 83.967 _cell_length_a 6.0453 _cell_length_b 7.3930 _cell_length_c 19.1439 _exptl_crystal_F_000 384.00 _reflns_d_resolution_high 0.7689 _cod_data_source_file hb8053IIsup3.hkl _cod_data_source_block II _shelx_title ' m22255 : space group P1bar' _shelx_refln_list_code 4 _shelx_f_calc_maximum 59.96 _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 0 206.86 192.09 2.75 o 2 0 0 9.43 7.38 0.18 o 3 0 0 254.64 276.91 2.62 o 4 0 0 98.06 104.84 1.22 o 5 0 0 34.10 32.09 0.72 o 6 0 0 41.86 43.87 1.09 o 7 0 0 24.33 26.87 0.91 o -7 1 0 2.82 1.47 0.43 o -6 1 0 33.15 33.26 0.93 o -5 1 0 1.65 1.75 0.22 o -4 1 0 0.01 0.17 0.13 o -3 1 0 15.79 16.05 0.35 o -2 1 0 1452.03 1542.59 38.51 o 0 1 0 260.54 212.84 7.35 o 1 1 0 218.56 224.72 2.91 o 2 1 0 534.71 512.98 7.82 o 3 1 0 112.18 121.64 1.36 o 4 1 0 14.09 23.04 0.48 o 5 1 0 0.18 0.33 0.13 o 6 1 0 161.00 154.79 2.24 o 7 1 0 43.46 41.49 1.11 o -7 2 0 18.79 21.46 0.95 o -6 2 0 127.35 131.20 2.48 o -5 2 0 29.04 30.04 0.73 o -4 2 0 5.86 6.04 0.29 o -3 2 0 1.47 2.46 0.17 o -2 2 0 133.32 137.36 1.42 o 0 2 0 14.27 10.43 0.21 o 1 2 0 519.61 479.33 18.04 o 2 2 0 0.10 0.16 0.07 o 3 2 0 215.06 241.17 2.48 o 4 2 0 106.06 98.28 1.23 o 5 2 0 2.17 2.11 0.22 o 6 2 0 33.17 32.20 0.88 o 7 2 0 3.64 3.81 0.41 o -7 3 0 21.93 22.28 0.99 o -6 3 0 119.37 124.69 2.43 o -5 3 0 32.76 29.39 0.89 o -4 3 0 65.43 60.02 0.93 o -3 3 0 587.50 595.77 5.29 o -2 3 0 165.80 181.57 1.80 o -1 3 0 121.27 130.41 1.38 o 0 3 0 1438.13 1401.18 37.61 o 1 3 0 18.59 10.84 0.24 o 2 3 0 548.73 564.27 5.41 o 3 3 0 367.44 392.04 3.73 o 4 3 0 123.23 131.52 1.59 o 5 3 0 12.80 12.37 0.47 o 6 3 0 84.53 85.79 1.62 o 7 3 0 9.72 9.08 0.58 o -6 4 0 2.92 2.41 0.43 o -5 4 0 69.77 70.20 1.53 o -4 4 0 0.86 1.31 0.25 o -3 4 0 26.49 24.10 0.52 o -2 4 0 135.68 131.16 1.50 o -1 4 0 230.37 256.38 3.12 o 0 4 0 923.87 970.22 9.98 o 1 4 0 84.45 96.09 1.17 o 2 4 0 468.54 492.00 4.80 o 3 4 0 0.34 2.49 0.17 o 4 4 0 2.41 2.61 0.19 o 5 4 0 10.40 8.54 0.42 o 6 4 0 0.14 0.29 0.21 o 7 4 0 104.99 103.43 2.00 o -6 5 0 155.85 155.65 3.61 o -5 5 0 0.69 0.50 0.31 o -4 5 0 0.67 0.24 0.25 o -3 5 0 21.55 20.71 0.62 o -2 5 0 0.35 0.81 0.17 o -1 5 0 100.55 107.92 1.36 o 0 5 0 11.99 19.18 0.52 o 1 5 0 36.11 35.52 0.60 o 2 5 0 207.21 243.57 2.72 o 3 5 0 15.60 14.18 0.38 o 4 5 0 0.55 0.47 0.17 o 5 5 0 80.38 80.25 1.44 o 6 5 0 2.75 3.83 0.36 o 7 5 0 50.51 50.91 1.87 o -5 6 0 8.71 10.12 0.82 o -4 6 0 4.27 4.85 0.49 o -3 6 0 13.77 20.16 0.78 o -2 6 0 2.07 2.09 0.30 o -1 6 0 82.62 79.86 1.32 o 0 6 0 1.94 1.72 0.20 o 1 6 0 66.29 69.42 1.04 o 2 6 0 4.28 4.37 0.31 o 3 6 0 316.12 311.95 3.99 o 4 6 0 58.64 50.86 0.98 o 5 6 0 0.90 0.85 0.24 o 6 6 0 32.26 29.02 0.87 o -4 7 0 67.32 66.81 1.87 o -3 7 0 8.46 9.24 0.58 o -2 7 0 0.27 0.46 0.26 o -1 7 0 0.03 0.03 0.21 o 0 7 0 40.01 39.06 0.90 o 1 7 0 37.65 42.26 0.98 o 2 7 0 34.70 32.75 0.94 o 3 7 0 128.40 132.16 1.94 o 4 7 0 16.36 15.42 0.64 o 5 7 0 21.40 18.88 0.81 o -3 8 0 0.13 0.23 0.38 o -2 8 0 81.26 80.05 1.79 o -1 8 0 128.55 134.40 2.29 o 0 8 0 67.09 66.87 1.31 o 1 8 0 8.67 10.32 0.56 o 2 8 0 2.78 2.63 0.35 o 3 8 0 102.69 99.13 1.76 o 4 8 0 1.97 1.31 0.43 o -1 9 0 6.70 5.90 0.61 o 0 9 0 32.78 31.23 1.49 o 1 9 0 82.74 80.72 1.99 o 2 9 0 1.34 1.03 0.41 o 3 9 0 92.62 95.76 2.63 o -2 -9 1 26.30 28.09 1.22 o -1 -9 1 27.52 25.58 1.17 o 0 -9 1 1.50 2.14 0.46 o 1 -9 1 90.58 92.24 2.43 o -4 -8 1 7.89 5.63 0.54 o -3 -8 1 348.52 341.08 4.84 o -2 -8 1 24.41 23.44 0.82 o -1 -8 1 0.09 0.38 0.28 o 0 -8 1 0.93 0.76 0.29 o 1 -8 1 21.14 18.98 0.75 o 2 -8 1 0.02 -0.02 0.32 o 3 -8 1 10.30 8.85 0.66 o -5 -7 1 22.04 16.73 0.66 o -4 -7 1 329.10 312.95 4.20 o -3 -7 1 17.07 16.96 0.59 o -2 -7 1 31.86 33.06 0.90 o -1 -7 1 2.27 0.90 0.25 o 0 -7 1 0.19 0.17 0.21 o 1 -7 1 3.12 1.99 0.31 o 2 -7 1 7.28 8.14 0.53 o 3 -7 1 23.67 19.87 0.78 o 4 -7 1 7.62 11.46 0.89 o -6 -6 1 188.06 177.10 4.25 o -5 -6 1 0.15 0.43 0.23 o -4 -6 1 250.47 226.64 3.11 o -3 -6 1 23.20 23.56 0.66 o -2 -6 1 91.29 83.91 1.29 o -1 -6 1 56.81 53.07 0.92 o 0 -6 1 11.18 8.03 0.39 o 1 -6 1 78.21 80.52 1.27 o 2 -6 1 142.59 138.50 2.11 o 3 -6 1 35.65 35.06 1.03 o 4 -6 1 253.07 255.14 3.68 o 5 -6 1 0.16 -0.26 0.37 o -7 -5 1 169.49 179.24 6.15 o -6 -5 1 0.87 0.73 0.29 o -5 -5 1 422.78 403.11 4.81 o -4 -5 1 22.62 24.65 0.65 o -3 -5 1 44.80 44.91 0.77 o -2 -5 1 33.89 36.48 0.68 o -1 -5 1 487.77 486.55 4.68 o 0 -5 1 632.54 663.00 6.26 o 1 -5 1 138.55 150.88 1.85 o 2 -5 1 52.71 51.03 0.83 o 3 -5 1 38.93 40.46 0.89 o 4 -5 1 11.63 13.10 0.61 o 5 -5 1 42.36 42.97 1.29 o 6 -5 1 27.44 22.85 1.23 o -7 -4 1 7.42 7.78 0.71 o -6 -4 1 15.65 19.91 0.64 o -5 -4 1 71.18 58.27 1.23 o -4 -4 1 120.20 119.13 1.43 o -3 -4 1 22.76 23.85 0.46 o -2 -4 1 1285.48 1292.94 25.14 o -1 -4 1 150.06 177.65 1.86 o 0 -4 1 9.72 10.55 0.29 o 1 -4 1 508.93 562.28 5.49 o 2 -4 1 123.80 130.35 1.50 o 3 -4 1 24.33 21.72 0.53 o 4 -4 1 59.39 55.35 1.02 o 5 -4 1 155.42 156.44 2.63 o 6 -4 1 11.73 12.33 0.77 o -7 -3 1 82.62 88.68 1.77 o -6 -3 1 216.55 204.80 2.90 o -5 -3 1 74.98 76.62 1.33 o -4 -3 1 20.53 23.33 0.52 o -3 -3 1 177.98 202.67 2.07 o -2 -3 1 1119.95 1253.07 31.90 o -1 -3 1 238.47 245.75 2.39 o 0 -3 1 6.52 5.55 0.20 o 1 -3 1 0.43 0.16 0.09 o 2 -3 1 2.37 1.01 0.12 o 3 -3 1 10.32 8.96 0.29 o 4 -3 1 2153.41 2116.70 24.13 o 5 -3 1 473.88 466.20 7.22 o 6 -3 1 23.98 23.94 1.02 o 7 -3 1 71.46 71.90 1.88 o -7 -2 1 187.47 179.94 2.90 o -6 -2 1 0.00 -0.02 0.20 o -5 -2 1 81.42 78.92 1.13 o -4 -2 1 32.83 36.77 0.60 o -3 -2 1 867.97 906.69 11.65 o -2 -2 1 10.70 21.60 0.35 o -1 -2 1 961.20 893.94 25.57 o 0 -2 1 32.16 29.90 0.41 o 1 -2 1 177.53 197.28 1.95 o 2 -2 1 42.66 41.62 0.57 o 3 -2 1 83.64 73.17 0.90 o 4 -2 1 675.24 652.98 6.20 o 5 -2 1 0.25 0.04 0.21 o 6 -2 1 3.13 3.30 0.40 o 7 -2 1 2.28 1.78 0.45 o -7 -1 1 55.53 51.13 1.43 o -6 -1 1 106.12 107.92 1.94 o -5 -1 1 0.48 0.91 0.16 o -4 -1 1 0.01 0.05 0.10 o -3 -1 1 1825.78 1963.42 100.32 o -2 -1 1 953.23 918.08 60.74 o -1 -1 1 2.87 1.07 0.06 o 0 -1 1 2.86 7.93 0.15 o 1 -1 1 1170.57 1054.57 26.33 o 2 -1 1 1400.93 1389.33 116.38 o 3 -1 1 129.04 135.84 1.50 o 4 -1 1 118.99 119.96 1.42 o 5 -1 1 25.27 24.53 0.60 o 6 -1 1 31.95 32.51 0.91 o 7 -1 1 7.55 8.51 0.82 o -7 0 1 0.08 0.32 0.32 o -6 0 1 0.03 -0.04 0.21 o -5 0 1 90.74 90.02 1.17 o -4 0 1 528.21 589.47 5.37 o -3 0 1 28.23 31.69 0.50 o -2 0 1 791.60 752.15 19.64 o -1 0 1 520.53 519.25 21.06 o 1 0 1 293.11 270.48 5.32 o 2 0 1 7.38 7.86 0.18 o 3 0 1 12.76 12.97 0.28 o 4 0 1 5.61 2.88 0.18 o 5 0 1 1.76 1.71 0.19 o 6 0 1 3.48 3.34 0.37 o 7 0 1 8.42 10.93 0.74 o -7 1 1 14.93 15.26 0.75 o -6 1 1 3.95 3.57 0.44 o -5 1 1 56.08 52.35 0.87 o -4 1 1 1.40 1.30 0.15 o -3 1 1 66.44 65.94 0.82 o -2 1 1 727.34 721.60 24.55 o -1 1 1 981.33 981.62 34.54 o 0 1 1 36.61 29.88 0.34 o 2 1 1 9.61 11.52 0.22 o 3 1 1 60.04 64.49 0.85 o 4 1 1 128.77 140.96 1.63 o 5 1 1 12.12 14.19 0.38 o 6 1 1 9.66 9.65 0.45 o 7 1 1 22.60 24.38 0.80 o -7 2 1 94.57 113.89 2.34 o -6 2 1 56.62 60.40 1.52 o -5 2 1 44.10 41.63 0.88 o -4 2 1 40.47 46.44 0.76 o -3 2 1 196.69 187.42 1.92 o -2 2 1 263.30 259.50 2.38 o -1 2 1 13.90 18.76 0.30 o 1 2 1 166.36 171.60 1.69 o 2 2 1 543.04 489.88 5.56 o 3 2 1 193.78 186.11 1.94 o 4 2 1 120.21 135.14 1.50 o 5 2 1 128.11 136.51 1.66 o 6 2 1 15.12 13.65 0.60 o 7 2 1 2.45 1.52 0.34 o -7 3 1 149.88 165.35 3.10 o -6 3 1 66.34 73.37 2.00 o -5 3 1 41.76 39.70 0.99 o -4 3 1 223.34 220.10 2.26 o -3 3 1 1047.37 1051.37 9.03 o -2 3 1 136.75 139.35 1.55 o -1 3 1 1760.12 1825.16 64.67 o 0 3 1 18.66 24.82 0.43 o 1 3 1 492.17 499.66 4.58 o 2 3 1 8.78 11.96 0.28 o 3 3 1 46.89 64.18 0.80 o 4 3 1 15.51 20.80 0.44 o 5 3 1 19.40 19.81 0.55 o 6 3 1 64.40 62.16 1.20 o 7 3 1 16.46 13.60 0.71 o -6 4 1 65.06 67.65 1.87 o -5 4 1 0.65 0.41 0.26 o -4 4 1 1021.30 1015.94 10.28 o -3 4 1 268.23 261.09 2.59 o -2 4 1 36.03 37.29 0.64 o -1 4 1 220.43 243.02 2.83 o 0 4 1 16.34 13.87 0.34 o 1 4 1 79.68 75.20 0.90 o 2 4 1 9.87 12.32 0.29 o 3 4 1 0.88 0.59 0.11 o 4 4 1 18.75 19.82 0.43 o 5 4 1 137.86 138.19 1.91 o 6 4 1 20.04 20.92 0.68 o 7 4 1 154.06 155.91 2.91 o -6 5 1 16.87 13.80 0.92 o -5 5 1 9.86 8.70 0.58 o -4 5 1 296.42 286.43 3.97 o -3 5 1 0.03 0.46 0.23 o -2 5 1 54.28 61.50 0.92 o -1 5 1 66.89 63.12 0.90 o 0 5 1 129.60 124.69 1.56 o 1 5 1 186.85 201.30 2.12 o 2 5 1 146.80 160.23 1.96 o 3 5 1 197.38 188.68 2.02 o 4 5 1 65.82 63.79 1.08 o 5 5 1 0.39 0.17 0.19 o 6 5 1 10.82 9.02 0.45 o 7 5 1 55.25 56.33 2.56 o -5 6 1 1.13 1.26 0.37 o -4 6 1 38.95 39.05 1.06 o -3 6 1 67.96 66.10 1.32 o -2 6 1 25.88 23.93 0.67 o -1 6 1 103.76 93.68 1.37 o 0 6 1 270.77 270.16 3.30 o 1 6 1 470.58 457.62 4.63 o 2 6 1 5.13 5.77 0.31 o 3 6 1 8.41 9.13 0.38 o 4 6 1 273.78 273.31 3.53 o 5 6 1 0.43 0.43 0.35 o 6 6 1 2.35 1.97 0.38 o -4 7 1 9.82 11.31 0.69 o -3 7 1 40.48 43.43 1.13 o -2 7 1 1.83 1.45 0.32 o -1 7 1 45.64 43.90 0.95 o 0 7 1 445.30 430.83 5.42 o 1 7 1 4.76 6.06 0.38 o 2 7 1 50.65 45.73 0.93 o 3 7 1 16.38 14.67 0.46 o 4 7 1 117.60 112.06 2.03 o 5 7 1 34.07 30.32 0.98 o -3 8 1 5.09 5.71 0.63 o -2 8 1 6.92 7.08 0.54 o -1 8 1 103.48 106.93 1.85 o 0 8 1 4.33 4.56 0.36 o 1 8 1 85.57 80.26 1.59 o 2 8 1 17.27 17.70 0.63 o 3 8 1 74.50 76.90 1.65 o 4 8 1 7.09 5.40 0.51 o -1 9 1 6.98 5.50 0.60 o 0 9 1 11.04 10.58 0.72 o 1 9 1 163.89 155.98 3.01 o 2 9 1 3.99 3.56 0.68 o 3 9 1 43.60 37.35 2.01 o -2 -9 2 127.68 128.98 2.67 o -1 -9 2 17.43 17.25 1.01 o 0 -9 2 24.29 24.04 1.34 o 1 -9 2 6.63 4.59 0.72 o -4 -8 2 27.20 26.26 1.32 o -3 -8 2 248.91 259.81 3.96 o -2 -8 2 107.99 108.24 2.10 o -1 -8 2 60.33 61.88 1.60 o 0 -8 2 0.62 1.01 0.31 o 1 -8 2 96.64 92.44 1.85 o 2 -8 2 35.52 39.48 1.18 o 3 -8 2 20.37 22.01 0.95 o -5 -7 2 2.56 1.88 0.41 o -4 -7 2 4.07 5.51 0.48 o -3 -7 2 73.21 74.41 1.47 o -2 -7 2 86.13 85.66 1.50 o -1 -7 2 37.71 42.11 0.96 o 0 -7 2 171.42 170.34 2.64 o 1 -7 2 1.73 1.48 0.30 o 2 -7 2 4.12 4.31 0.44 o 3 -7 2 0.05 -0.07 0.28 o 4 -7 2 2.56 2.27 0.51 o -6 -6 2 172.11 176.06 4.55 o -5 -6 2 24.50 27.18 0.89 o -4 -6 2 0.33 0.76 0.25 o -3 -6 2 402.20 379.26 5.27 o -2 -6 2 112.30 118.14 1.79 o -1 -6 2 20.90 20.37 0.55 o 0 -6 2 46.12 44.10 0.95 o 1 -6 2 1.90 1.97 0.25 o 2 -6 2 6.81 7.52 0.47 o 3 -6 2 1.12 1.23 0.32 o 4 -6 2 14.01 11.77 0.66 o 5 -6 2 2.75 4.42 0.53 o -6 -5 2 357.93 344.42 5.74 o -5 -5 2 3.52 2.32 0.29 o -4 -5 2 141.05 123.76 1.90 o -3 -5 2 174.14 187.29 2.23 o -2 -5 2 13.98 11.84 0.35 o -1 -5 2 277.71 263.46 2.72 o 0 -5 2 6.69 6.87 0.29 o 1 -5 2 79.71 82.38 1.14 o 2 -5 2 0.31 0.02 0.14 o 3 -5 2 31.36 33.00 0.82 o 4 -5 2 55.95 57.18 1.47 o 5 -5 2 76.29 83.14 2.03 o 6 -5 2 30.09 31.10 1.45 o -7 -4 2 80.10 77.08 2.19 o -6 -4 2 17.71 17.04 0.68 o -5 -4 2 27.33 18.03 0.62 o -4 -4 2 29.43 19.51 0.50 o -3 -4 2 281.16 278.42 2.93 o -2 -4 2 20.64 17.12 0.38 o -1 -4 2 0.18 1.01 0.12 o 0 -4 2 24.44 19.09 0.42 o 1 -4 2 77.54 70.96 0.93 o 2 -4 2 327.13 326.24 3.20 o 3 -4 2 89.77 82.45 1.16 o 4 -4 2 152.12 155.75 2.91 o 5 -4 2 20.14 21.79 0.78 o 6 -4 2 25.04 27.02 1.04 o -7 -3 2 1.19 1.23 0.38 o -6 -3 2 103.49 99.83 1.85 o -5 -3 2 125.44 111.19 1.86 o -4 -3 2 50.88 59.29 0.92 o -3 -3 2 17.62 13.64 0.34 o -2 -3 2 738.39 776.95 10.73 o -1 -3 2 117.65 125.23 1.35 o 0 -3 2 63.01 58.54 0.76 o 1 -3 2 472.70 468.64 5.20 o 2 -3 2 7.91 6.06 0.26 o 3 -3 2 16.30 13.37 0.35 o 4 -3 2 0.15 0.41 0.17 o 5 -3 2 573.88 569.06 7.00 o 6 -3 2 122.31 120.01 2.38 o 7 -3 2 48.18 48.14 1.61 o -7 -2 2 50.23 50.89 1.29 o -6 -2 2 88.37 97.68 1.79 o -5 -2 2 38.93 47.71 0.90 o -4 -2 2 256.49 254.94 2.75 o -3 -2 2 277.91 313.82 3.04 o -2 -2 2 333.70 388.39 3.63 o -1 -2 2 1489.12 1556.10 54.24 o 0 -2 2 42.14 38.15 0.50 o 1 -2 2 462.45 479.35 4.29 o 2 -2 2 7.01 5.74 0.19 o 3 -2 2 18.08 18.48 0.38 o 4 -2 2 868.82 831.83 7.77 o 5 -2 2 642.72 627.75 6.88 o 6 -2 2 178.04 175.53 2.85 o 7 -2 2 1.00 0.99 0.41 o -7 -1 2 24.30 22.36 0.85 o -6 -1 2 187.24 173.78 3.02 o -5 -1 2 21.13 23.02 0.63 o -4 -1 2 238.78 263.15 2.78 o -3 -1 2 308.11 336.90 3.51 o -2 -1 2 193.16 206.44 2.00 o -1 -1 2 244.49 225.36 2.03 o 0 -1 2 914.53 896.89 22.23 o 1 -1 2 123.00 143.90 1.32 o 2 -1 2 47.34 53.01 0.62 o 3 -1 2 1.98 2.00 0.16 o 4 -1 2 1233.23 1231.99 13.36 o 5 -1 2 688.82 676.38 6.97 o 6 -1 2 312.02 311.94 4.21 o 7 -1 2 94.18 100.43 2.16 o -7 0 2 13.38 13.48 0.87 o -6 0 2 3.91 4.07 0.40 o -5 0 2 27.94 29.39 0.62 o -4 0 2 220.94 217.44 2.21 o -3 0 2 338.83 375.01 4.04 o -2 0 2 486.90 481.42 5.01 o 0 0 2 0.74 0.77 0.03 o 1 0 2 71.72 77.55 0.79 o 2 0 2 40.91 34.29 0.43 o 3 0 2 61.22 58.28 0.73 o 4 0 2 408.25 406.51 3.93 o 5 0 2 259.81 257.47 3.03 o 6 0 2 16.65 16.97 0.56 o 7 0 2 17.37 18.20 0.76 o -7 1 2 31.76 33.22 1.34 o -6 1 2 72.34 68.87 1.61 o -5 1 2 1.45 2.89 0.25 o -4 1 2 28.94 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