#------------------------------------------------------------------------------ #$Date: 2021-01-26 07:40:26 +0200 (Tue, 26 Jan 2021) $ #$Revision: 261216 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/87/2108754.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_2108754 _cell_angle_alpha 90.000 _cell_angle_beta 123.871 _cell_angle_gamma 90.000 _cell_length_a 21.2073 _cell_length_b 17.1307 _cell_length_c 17.8254 _exptl_crystal_F_000 1712.00 _reflns_d_resolution_high 1.1933 _cod_data_source_file ne5003NaOiPr_5HOiPrsup7.hkl _cod_data_source_block NaOiPr_5HOiPr _shelx_title ' MB03_4_0ma_a.res in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 391.50 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 2 0 0 119535.39 118616.49 4046.40 o 4 0 0 82185.07 90394.09 2648.91 o 6 0 0 1357.05 1282.25 40.03 o 8 0 0 557.90 1332.42 72.23 o 10 0 0 19.50 115.97 25.08 o 12 0 0 345.69 526.35 40.99 o 14 0 0 291.07 270.95 53.05 o 1 1 0 445.38 335.26 9.25 o 3 1 0 109.49 155.99 8.26 o 5 1 0 8.20 6.07 5.96 o 7 1 0 1204.59 1347.37 29.59 o 9 1 0 16.46 25.73 17.38 o 11 1 0 378.19 369.16 36.47 o 13 1 0 56.14 43.77 20.36 o 0 2 0 152.51 179.71 8.06 o 2 2 0 154.59 372.08 12.49 o 4 2 0 219.53 154.23 10.95 o 6 2 0 454.02 736.93 19.81 o 8 2 0 318.65 225.57 15.27 o 10 2 0 61.31 79.98 14.46 o 12 2 0 2.92 18.73 42.15 o 14 2 0 12.76 -41.22 41.22 o 1 3 0 946.17 875.81 22.94 o 3 3 0 1889.55 1600.58 52.38 o 5 3 0 2.49 0.10 5.57 o 7 3 0 69.64 175.31 17.63 o 9 3 0 283.54 321.67 18.08 o 11 3 0 29.91 -17.93 18.27 o 13 3 0 0.91 -22.17 49.96 o 0 4 0 133.03 136.16 49.51 o 2 4 0 221.63 186.08 13.40 o 4 4 0 482.91 372.25 13.71 o 6 4 0 3975.56 4454.53 93.20 o 8 4 0 916.85 994.00 46.24 o 10 4 0 71.12 53.54 14.21 o 12 4 0 92.73 59.87 62.08 o 14 4 0 11.56 -33.45 33.45 o 1 5 0 346.71 426.19 17.51 o 3 5 0 163.63 241.94 11.52 o 5 5 0 19.58 27.38 9.05 o 7 5 0 25.40 23.81 12.79 o 9 5 0 182.66 99.20 15.46 o 11 5 0 92.66 130.02 42.32 o 13 5 0 11.69 -26.79 26.79 o 0 6 0 14461.39 15604.32 346.82 o 2 6 0 9911.94 10907.31 174.64 o 4 6 0 152.94 91.47 11.70 o 6 6 0 7252.01 8507.03 192.81 o 8 6 0 3260.25 3147.06 83.99 o 10 6 0 145.71 117.38 18.09 o 12 6 0 6.03 -30.11 33.59 o 1 7 0 1088.61 1421.18 30.52 o 3 7 0 821.21 783.52 25.51 o 5 7 0 1326.13 1745.11 44.15 o 7 7 0 1586.48 1308.01 38.74 o 9 7 0 439.91 281.73 47.05 o 11 7 0 7.13 -31.83 47.84 o 0 8 0 40.04 25.94 16.03 o 2 8 0 125.75 79.51 19.11 o 4 8 0 18.85 11.74 16.36 o 6 8 0 15.44 2.55 17.85 o 8 8 0 19.02 -15.29 20.21 o 10 8 0 0.88 45.06 117.74 o 1 9 0 8419.83 7423.10 157.02 o 3 9 0 3151.02 2759.14 79.99 o 5 9 0 463.99 450.62 35.09 o 7 9 0 58.06 5.18 27.95 o 9 9 0 14.63 87.42 253.75 o 0 10 0 2807.85 3449.26 139.94 o 2 10 0 736.39 750.48 38.87 o 4 10 0 0.72 22.82 19.61 o 6 10 0 2.42 18.26 48.69 o 8 10 0 11.72 12.95 27.56 o 1 11 0 163.86 158.25 32.94 o 3 11 0 3.75 14.48 17.83 o 5 11 0 6.11 0.60 37.96 o 7 11 0 24.00 -32.35 60.23 o 9 11 0 0.02 1274.75 238.72 o 0 12 0 341.67 330.37 87.57 o 2 12 0 180.13 98.50 40.62 o 4 12 0 0.03 3.98 32.82 o 6 12 0 40.06 1308.34 224.57 o 8 12 0 6.52 2797.05 295.30 o 1 13 0 1139.09 1206.92 108.76 o 3 13 0 790.08 2768.76 252.86 o -15 1 1 63.02 64.12 25.06 o -13 1 1 240.42 288.62 76.18 o -11 1 1 281.55 258.42 21.55 o -9 1 1 265.38 196.70 18.28 o -7 1 1 169.11 94.88 8.69 o -5 1 1 12968.07 12951.45 261.22 o -3 1 1 519.35 693.86 19.88 o -1 1 1 245.32 129.24 5.95 o 1 1 1 1049.75 1487.42 38.23 o 3 1 1 3054.74 3770.25 102.09 o 5 1 1 2537.46 2353.74 47.74 o 7 1 1 370.35 381.89 16.60 o 9 1 1 765.74 949.00 50.12 o 11 1 1 204.72 224.14 55.62 o 13 1 1 68.53 56.16 21.89 o -14 2 1 81.35 97.62 47.96 o -12 2 1 111.90 100.55 26.45 o -10 2 1 793.85 884.35 31.94 o -8 2 1 2843.61 3009.80 62.77 o -6 2 1 1172.81 1563.37 34.50 o -4 2 1 81.82 49.23 17.68 o -2 2 1 79.27 55.10 5.87 o 0 2 1 56.48 48.91 3.57 o 2 2 1 2248.01 3426.60 86.20 o 4 2 1 497.10 680.25 17.48 o 6 2 1 1982.50 2470.69 47.04 o 8 2 1 565.90 757.59 55.42 o 10 2 1 122.75 57.62 15.12 o 12 2 1 61.58 77.01 36.70 o -15 3 1 0.43 -53.29 53.29 o -13 3 1 2.51 -15.19 28.57 o -11 3 1 0.70 -9.74 12.93 o -9 3 1 42.88 65.48 22.39 o -7 3 1 239.13 222.11 12.47 o -5 3 1 273.10 248.79 14.01 o -3 3 1 4898.34 5256.40 186.69 o -1 3 1 95.40 112.74 6.51 o 1 3 1 1090.82 1376.77 35.93 o 3 3 1 136.59 87.76 10.03 o 5 3 1 58.69 58.51 7.34 o 7 3 1 111.99 44.28 19.47 o 9 3 1 14.90 17.12 13.67 o 11 3 1 12.14 0.32 21.44 o 13 3 1 20.90 -14.72 56.11 o -14 4 1 0.25 -19.45 19.45 o -12 4 1 37.45 18.00 37.56 o -10 4 1 230.80 142.74 14.97 o -8 4 1 1901.09 2335.05 52.51 o -6 4 1 3718.51 4079.78 82.39 o -4 4 1 11332.60 8124.02 187.58 o -2 4 1 6279.52 5841.50 166.59 o 0 4 1 5.31 -12.80 12.80 o 2 4 1 11987.04 8793.64 169.26 o 4 4 1 4899.22 4442.73 75.45 o 6 4 1 433.55 1411.57 154.79 o 8 4 1 824.77 695.79 25.01 o 10 4 1 529.48 506.98 30.74 o 12 4 1 117.88 114.03 22.14 o -13 5 1 77.71 19.89 53.27 o -11 5 1 69.39 29.84 15.71 o -9 5 1 301.24 399.35 18.80 o -7 5 1 3006.42 4549.56 90.94 o -5 5 1 1181.31 714.89 18.75 o -3 5 1 2729.70 2328.11 52.57 o -1 5 1 709.13 341.58 13.70 o 1 5 1 104.60 24.31 6.28 o 3 5 1 1826.90 1784.70 37.21 o 5 5 1 2505.74 2696.50 54.88 o 7 5 1 1692.02 1651.75 44.27 o 9 5 1 637.17 500.37 23.90 o 11 5 1 181.09 194.82 47.18 o -12 6 1 47.09 10.21 17.86 o -10 6 1 2.80 -13.85 13.85 o -8 6 1 254.02 208.19 38.75 o -6 6 1 1270.41 1429.28 40.57 o -4 6 1 665.86 495.81 18.46 o -2 6 1 1501.53 1449.87 34.87 o 0 6 1 1859.82 1496.44 32.65 o 2 6 1 642.83 361.29 12.89 o 4 6 1 1509.79 1272.65 31.84 o 6 6 1 534.26 617.20 24.64 o 8 6 1 20.16 -13.18 13.93 o 10 6 1 0.16 -11.00 16.07 o -11 7 1 196.55 139.64 90.72 o -9 7 1 306.32 238.84 22.42 o -7 7 1 25.08 6.96 14.16 o -5 7 1 1.92 -1.01 11.41 o -3 7 1 87.52 251.68 16.98 o -1 7 1 225.62 294.83 14.06 o 1 7 1 1830.46 2358.44 49.62 o 3 7 1 0.42 -6.96 12.04 o 5 7 1 1066.66 1275.63 42.54 o 7 7 1 513.95 491.85 27.37 o 9 7 1 60.38 52.50 37.12 o 11 7 1 9.70 104.62 415.54 o -10 8 1 307.85 231.08 41.35 o -8 8 1 117.67 121.91 18.76 o -6 8 1 92.67 62.03 16.12 o -4 8 1 996.14 616.15 27.87 o -2 8 1 567.06 495.18 22.82 o 0 8 1 2800.83 1923.81 46.46 o 2 8 1 98.66 24.80 13.78 o 4 8 1 267.36 355.76 23.45 o 6 8 1 132.26 200.41 23.01 o 8 8 1 62.63 45.89 44.04 o 10 8 1 263.33 189.84 30.40 o -9 9 1 0.34 -0.45 110.64 o -7 9 1 27.99 27.90 22.22 o -5 9 1 559.59 593.56 35.76 o -3 9 1 1948.63 1637.59 52.28 o -1 9 1 4644.33 4327.84 100.28 o 1 9 1 3068.19 3057.92 85.25 o 3 9 1 877.79 744.60 37.62 o 5 9 1 360.60 309.41 30.16 o 7 9 1 30.84 33.97 41.12 o 9 9 1 13.37 -24.80 46.25 o -8 10 1 3.52 -33.70 33.70 o -6 10 1 221.60 185.86 35.56 o -4 10 1 189.19 249.97 25.49 o -2 10 1 157.62 136.26 22.57 o 0 10 1 301.16 309.90 38.35 o 2 10 1 16.02 7.50 17.46 o 4 10 1 1.91 8.00 17.91 o 6 10 1 4.18 -11.84 45.08 o 8 10 1 0.59 29.99 47.95 o -7 11 1 25.74 -7.03 31.39 o -5 11 1 0.77 12.34 51.98 o -3 11 1 296.50 413.27 33.38 o -1 11 1 2162.99 1910.71 86.53 o 1 11 1 1442.39 1057.66 64.05 o 3 11 1 4.27 10.80 17.66 o 5 11 1 109.53 56.46 45.32 o 7 11 1 10.26 760.36 235.18 o -8 12 1 3.85 1745.11 238.72 o -4 12 1 0.49 8.70 25.81 o -2 12 1 405.44 359.97 55.09 o 0 12 1 99.07 129.25 36.08 o 2 12 1 230.25 159.54 48.84 o 4 12 1 192.53 208.08 58.96 o 6 12 1 23.84 1778.70 182.13 o -5 13 1 64.45 1669.07 199.81 o -3 13 1 92.82 824.01 206.89 o 1 13 1 133.58 560.54 201.58 o 3 13 1 128.65 2012.11 235.18 o 0 14 1 26.45 4354.89 274.08 o -14 0 2 306.67 401.32 49.20 o -12 0 2 144.33 265.69 30.69 o -10 0 2 101.84 72.10 20.93 o -8 0 2 268.20 271.32 15.84 o -6 0 2 6487.07 8932.62 258.82 o -4 0 2 19560.41 15181.70 521.40 o -2 0 2 109146.44 104822.52 3875.69 o 0 0 2 96513.29 96082.63 3283.06 o 2 0 2 2178.43 1783.18 69.39 o 4 0 2 2912.90 3974.90 103.33 o 6 0 2 1138.76 1976.72 77.84 o 8 0 2 37.14 72.50 23.99 o 10 0 2 793.94 1131.01 64.30 o 12 0 2 476.62 565.48 48.72 o -15 1 2 73.58 129.22 24.39 o -13 1 2 14.17 6.38 26.15 o -11 1 2 38.25 22.91 15.17 o -9 1 2 37.89 30.61 17.49 o -7 1 2 1084.57 656.72 18.54 o -5 1 2 2667.67 2105.33 57.13 o -3 1 2 767.68 731.42 20.99 o -1 1 2 13.83 64.19 5.87 o 1 1 2 2176.50 1909.15 50.38 o 3 1 2 2312.27 1706.56 35.05 o 5 1 2 174.07 246.99 11.27 o 7 1 2 398.57 319.39 16.74 o 9 1 2 272.65 395.89 37.55 o 11 1 2 304.92 292.13 25.65 o 13 1 2 45.10 50.65 22.68 o -14 2 2 4.20 33.62 27.58 o -12 2 2 3.58 0.85 14.52 o -10 2 2 31.54 48.38 22.89 o -8 2 2 683.37 761.44 25.07 o -6 2 2 952.10 1053.79 25.03 o -4 2 2 1909.33 1311.39 36.02 o -2 2 2 877.31 1121.74 30.02 o 0 2 2 473.32 741.00 22.60 o 2 2 2 2261.94 2665.80 94.15 o 4 2 2 1252.16 1152.49 34.34 o 6 2 2 448.84 365.92 16.09 o 8 2 2 179.87 139.74 15.96 o 10 2 2 50.28 4.17 15.06 o 12 2 2 2.12 -7.66 20.47 o -15 3 2 9.06 -18.89 21.55 o -13 3 2 85.93 19.64 68.38 o -11 3 2 556.42 462.40 28.31 o -9 3 2 66.29 195.80 19.76 o -7 3 2 204.21 419.97 15.41 o -5 3 2 22830.31 24744.85 492.28 o -3 3 2 139467.78 144896.69 6311.22 o -1 3 2 19268.23 21041.22 508.06 o 1 3 2 153272.06 157467.81 5701.53 o 3 3 2 12378.83 11539.19 179.92 o 5 3 2 1115.06 1447.53 41.87 o 7 3 2 25.74 16.95 14.95 o 9 3 2 214.30 224.48 29.59 o 11 3 2 117.90 101.67 37.69 o -14 4 2 22.04 -19.09 19.09 o -12 4 2 13.48 -4.26 27.89 o -10 4 2 48.84 28.00 12.23 o -8 4 2 1164.07 1229.30 41.39 o -6 4 2 189.53 219.67 12.03 o -4 4 2 1982.88 1598.92 41.58 o -2 4 2 14036.01 13652.08 255.75 o 0 4 2 65.31 20.56 6.35 o 2 4 2 159.32 160.46 9.60 o 4 4 2 834.50 958.81 21.83 o 6 4 2 1627.16 1684.64 37.65 o 8 4 2 1048.86 993.92 33.23 o 10 4 2 171.45 115.87 32.75 o 12 4 2 28.23 1.47 103.30 o -15 5 2 9.17 1407.37 466.82 o -13 5 2 102.80 118.95 45.81 o -11 5 2 224.24 77.29 15.91 o -9 5 2 76.07 131.93 13.93 o -7 5 2 275.97 79.49 10.97 o -5 5 2 1394.32 1354.83 28.04 o -3 5 2 10.99 8.58 7.03 o -1 5 2 442.08 443.21 13.81 o 1 5 2 42.98 37.19 6.77 o 3 5 2 165.10 47.47 7.42 o 5 5 2 237.41 260.23 16.96 o 7 5 2 2.95 34.26 12.31 o 9 5 2 100.29 71.83 24.19 o 11 5 2 11.64 -2.23 31.17 o -12 6 2 13.26 -27.02 27.02 o -10 6 2 262.86 253.08 21.46 o -8 6 2 825.17 857.28 37.95 o -6 6 2 1194.74 1246.48 41.77 o -4 6 2 27.56 22.68 9.95 o -2 6 2 4892.29 5001.85 89.97 o 0 6 2 1959.44 1532.29 31.19 o 2 6 2 1780.72 1528.58 34.63 o 4 6 2 6596.59 6004.09 185.31 o 6 6 2 2887.91 2664.54 81.44 o 8 6 2 387.28 354.59 32.85 o 10 6 2 0.26 -26.49 74.02 o -11 7 2 208.68 175.26 73.40 o -9 7 2 1804.22 1582.72 58.61 o -7 7 2 2775.98 2736.21 75.18 o -5 7 2 3515.67 3800.86 86.19 o -3 7 2 1038.27 1401.55 37.15 o -1 7 2 2358.52 3223.41 63.58 o 1 7 2 1904.44 2529.21 55.63 o 3 7 2 19.79 1.18 14.23 o 5 7 2 764.22 987.04 47.85 o 7 7 2 414.89 461.59 32.80 o 9 7 2 94.40 84.96 44.75 o -10 8 2 29.66 4.30 44.44 o -8 8 2 38.31 5.31 15.47 o -6 8 2 43.24 28.77 15.96 o -4 8 2 3.19 9.35 13.91 o -2 8 2 112.18 68.86 13.78 o 0 8 2 104.55 50.85 11.77 o 2 8 2 13.51 12.41 14.91 o 4 8 2 6.35 28.76 16.45 o 6 8 2 25.03 21.21 17.76 o 8 8 2 2.52 19.80 67.64 o -9 9 2 0.07 10.03 43.44 o -7 9 2 864.79 788.41 37.30 o -5 9 2 4310.52 4615.77 106.54 o -3 9 2 4880.84 4413.54 100.79 o -1 9 2 4981.28 5682.90 115.00 o 1 9 2 1036.76 806.08 32.22 o 3 9 2 69.32 96.39 17.75 o 5 9 2 29.46 60.28 23.88 o 7 9 2 221.06 151.17 61.42 o -8 10 2 0.06 -5.30 152.07 o -6 10 2 3.85 -4.41 19.61 o -4 10 2 15.07 -6.08 18.26 o -2 10 2 456.82 408.93 28.49 o 0 10 2 510.54 698.89 53.15 o 2 10 2 269.70 285.97 26.43 o 4 10 2 122.50 55.39 19.18 o 6 10 2 3.51 -19.20 26.29 o -7 11 2 5.17 -31.83 166.22 o -5 11 2 0.18 11.31 41.23 o -3 11 2 19.12 37.31 20.15 o -1 11 2 136.99 101.33 30.27 o 1 11 2 36.45 31.15 30.28 o 3 11 2 1.94 14.01 23.06 o 5 11 2 1.21 551.70 221.03 o -4 12 2 204.95 228.11 176.83 o -2 12 2 116.62 190.97 176.83 o 0 12 2 15.07 23.40 34.43 o 2 12 2 107.09 107.16 42.49 o 4 12 2 21.20 66.26 84.99 o -5 13 2 156.30 1034.26 196.28 o -3 13 2 663.26 948.55 113.52 o -1 13 2 1405.09 1626.92 132.89 o 1 13 2 1381.85 1085.82 81.28 o 3 13 2 525.53 523.98 68.78 o -15 1 3 171.59 191.54 34.36 o -13 1 3 435.76 373.20 25.00 o -11 1 3 370.95 413.01 22.52 o -9 1 3 456.48 478.82 22.25 o -7 1 3 633.99 1065.20 27.27 o -5 1 3 120.32 142.81 10.85 o -3 1 3 2045.50 1868.79 49.06 o -1 1 3 4942.66 3409.16 86.20 o 1 1 3 2693.31 2442.20 73.14 o 3 1 3 2425.22 1953.79 38.67 o 5 1 3 107.20 176.83 116.71 o 7 1 3 288.69 366.01 25.81 o 9 1 3 33.19 50.56 16.31 o 11 1 3 1.14 4.55 20.69 o -16 2 3 40.28 -41.72 56.69 o -14 2 3 204.75 303.82 25.92 o -12 2 3 972.76 1047.46 39.02 o -10 2 3 692.48 533.81 20.66 o -8 2 3 1729.16 2069.90 45.46 o -6 2 3 14152.30 15451.38 286.12 o -4 2 3 5238.33 5436.75 196.01 o -2 2 3 478.63 475.74 20.53 o 0 2 3 270.33 362.65 19.69 o 2 2 3 3101.33 3080.82 65.48 o 4 2 3 31.98 52.39 9.14 o 6 2 3 621.54 613.87 33.81 o 8 2 3 307.57 343.05 31.35 o 10 2 3 379.34 451.88 26.77 o 12 2 3 47.33 -17.13 33.87 o -15 3 3 2.45 -19.93 19.93 o -13 3 3 1.27 -21.10 44.13 o -11 3 3 176.68 217.92 16.31 o -9 3 3 106.02 93.70 20.71 o -7 3 3 17.27 33.40 7.21 o -5 3 3 3428.22 2837.45 58.99 o -3 3 3 1515.82 1611.94 40.30 o -1 3 3 8921.96 8714.96 218.21 o 1 3 3 283.31 381.52 14.37 o 3 3 3 228.38 295.70 15.54 o 5 3 3 36.56 58.63 13.60 o 7 3 3 78.80 101.50 15.28 o 9 3 3 38.70 7.58 43.55 o 11 3 3 0.22 -34.53 67.91 o -14 4 3 26.05 -5.66 44.07 o -12 4 3 42.00 25.37 15.43 o -10 4 3 646.19 906.76 33.37 o -8 4 3 5478.85 5911.76 116.58 o -6 4 3 703.29 577.82 16.97 o -4 4 3 228.46 168.17 9.65 o -2 4 3 16.68 35.87 6.72 o 0 4 3 876.29 1020.34 24.50 o 2 4 3 1882.30 988.79 32.82 o 4 4 3 3910.74 3874.43 68.73 o 6 4 3 2698.51 2731.40 57.87 o 8 4 3 782.16 825.90 38.72 o 10 4 3 88.86 23.72 30.31 o -15 5 3 61.32 926.40 408.47 o -13 5 3 28.11 8.79 24.95 o -11 5 3 139.81 104.77 14.49 o -9 5 3 27.73 26.23 12.23 o -7 5 3 1062.65 1148.68 30.39 o -5 5 3 2844.32 3134.79 59.71 o -3 5 3 1869.05 1777.23 36.92 o -1 5 3 200.87 210.31 9.18 o 1 5 3 2565.34 1968.31 40.60 o 3 5 3 3137.15 3224.11 71.86 o 5 5 3 664.46 1003.97 35.57 o 7 5 3 874.08 842.41 46.83 o 9 5 3 296.26 226.69 31.04 o -14 6 3 17.45 85.77 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