#------------------------------------------------------------------------------ #$Date: 2019-03-21 05:38:43 +0200 (Thu, 21 Mar 2019) $ #$Revision: 214249 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/15/2021543.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_2021543 _cell_angle_alpha 90.000 _cell_angle_beta 97.140 _cell_angle_gamma 90.000 _cell_length_a 10.6397 _cell_length_b 21.2984 _cell_length_c 11.1255 _exptl_crystal_F_000 1324.00 _reflns_d_resolution_high 0.8395 _cod_data_source_file qp3023nw2069_0msup2.hkl _cod_data_source_block nw2069_0m _shelx_title ' nw2069_0m in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 322.91 _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 2 0 0 1038.59 1167.89 31.61 o 4 0 0 25998.71 25692.68 524.44 o 6 0 0 14598.88 14063.05 304.99 o 8 0 0 11874.20 11381.36 262.22 o 10 0 0 3694.24 3795.65 118.09 o 12 0 0 1427.96 1544.48 77.18 o 1 1 0 104271.01 92984.99 1867.14 o 2 1 0 5.12 17.06 4.53 o 3 1 0 21053.50 20334.45 292.92 o 4 1 0 864.25 923.23 23.01 o 5 1 0 27161.00 27673.16 401.73 o 6 1 0 3642.00 3860.97 72.33 o 7 1 0 7019.03 6826.12 117.69 o 8 1 0 809.43 783.04 29.25 o 9 1 0 5275.64 5192.42 100.93 o 10 1 0 112.89 143.81 26.50 o 11 1 0 2770.88 2754.36 63.74 o 12 1 0 139.49 120.48 20.92 o 0 2 0 33759.79 32174.67 651.82 o 1 2 0 2228.31 2489.40 39.98 o 2 2 0 10755.78 11083.61 163.68 o 3 2 0 533.35 448.49 11.40 o 4 2 0 7447.23 7165.87 93.33 o 5 2 0 16587.31 17606.49 261.36 o 6 2 0 2260.01 2227.82 48.32 o 7 2 0 1532.40 1535.08 39.77 o 8 2 0 4034.94 3942.30 79.55 o 9 2 0 1414.66 1458.24 43.38 o 10 2 0 1705.37 1691.45 41.32 o 11 2 0 1150.87 1232.17 45.01 o 12 2 0 529.30 549.20 26.75 o 1 3 0 593.17 564.36 13.18 o 2 3 0 32109.45 31751.16 1047.48 o 3 3 0 3269.22 3483.58 60.75 o 4 3 0 6740.96 6717.21 88.64 o 5 3 0 5.88 5.03 4.09 o 6 3 0 6926.58 7309.08 121.30 o 7 3 0 929.13 929.47 29.57 o 8 3 0 2065.40 1965.87 49.61 o 9 3 0 183.66 193.93 18.41 o 10 3 0 3224.76 3268.85 62.61 o 11 3 0 341.59 271.77 25.15 o 12 3 0 2024.21 2192.38 74.13 o 0 4 0 29682.66 29152.56 373.44 o 1 4 0 1209.97 1384.87 18.24 o 2 4 0 35.87 64.94 9.39 o 3 4 0 486.71 461.87 28.12 o 4 4 0 5078.85 5169.28 95.77 o 5 4 0 4827.93 4967.08 71.25 o 6 4 0 7768.71 8031.37 131.50 o 7 4 0 4148.91 4180.10 80.21 o 8 4 0 626.20 625.40 20.75 o 9 4 0 1669.94 1678.67 50.12 o 10 4 0 427.55 464.75 26.57 o 11 4 0 1844.00 1962.97 58.62 o 12 4 0 114.94 119.50 16.20 o 1 5 0 59812.56 58309.79 494.04 o 2 5 0 7120.71 7852.62 97.76 o 3 5 0 11841.50 11547.68 149.51 o 4 5 0 2586.84 2753.69 43.36 o 5 5 0 11582.13 11277.67 179.02 o 6 5 0 325.87 285.69 13.10 o 7 5 0 10248.16 9692.40 164.95 o 8 5 0 143.18 148.67 10.92 o 9 5 0 6679.92 6427.44 215.26 o 10 5 0 1587.89 1519.83 47.88 o 11 5 0 1026.80 1095.73 42.88 o 12 5 0 655.40 721.22 29.64 o 0 6 0 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3923.97 3991.95 60.87 o 8 11 0 2419.61 2451.36 53.16 o 9 11 0 945.02 967.59 33.41 o 10 11 0 578.27 578.05 47.89 o 11 11 0 856.10 849.88 58.58 o 0 12 0 17225.00 16765.93 210.54 o 1 12 0 3.89 18.34 4.60 o 2 12 0 23854.68 23954.50 207.01 o 3 12 0 1.51 6.54 3.36 o 4 12 0 17089.97 17073.27 167.79 o 5 12 0 506.66 507.04 16.89 o 6 12 0 16803.70 17231.28 194.81 o 7 12 0 103.56 105.29 19.12 o 8 12 0 3285.15 3403.04 66.61 o 9 12 0 303.11 318.54 22.79 o 10 12 0 2959.88 3115.96 81.20 o 11 12 0 355.42 413.78 47.42 o 1 13 0 19918.25 19516.96 361.52 o 2 13 0 244.98 254.63 11.64 o 3 13 0 22828.76 23029.25 222.88 o 4 13 0 10.98 24.37 6.68 o 5 13 0 10201.69 9824.51 270.12 o 6 13 0 252.68 264.88 18.04 o 7 13 0 8795.90 8849.18 131.86 o 8 13 0 40.73 43.10 11.33 o 9 13 0 4051.67 4074.73 78.74 o 10 13 0 18.06 16.22 15.36 o 0 14 0 16041.94 15996.00 254.25 o 1 14 0 733.95 763.21 21.31 o 2 14 0 11506.06 11440.21 117.65 o 3 14 0 607.24 598.10 15.53 o 4 14 0 5597.41 5596.12 73.91 o 5 14 0 72.11 94.29 18.50 o 6 14 0 4949.54 5021.18 83.74 o 7 14 0 647.37 632.93 25.36 o 8 14 0 4033.44 4188.76 78.34 o 9 14 0 285.82 340.36 24.06 o 10 14 0 2288.00 2464.84 74.85 o 1 15 0 4704.89 4649.82 63.84 o 2 15 0 244.13 267.21 11.95 o 3 15 0 2668.81 2660.07 37.69 o 4 15 0 641.03 599.89 18.98 o 5 15 0 2445.50 2231.39 112.93 o 6 15 0 105.60 125.57 14.13 o 7 15 0 514.00 502.60 38.25 o 8 15 0 2524.17 2446.69 56.29 o 9 15 0 457.15 492.13 28.10 o 10 15 0 724.40 732.44 33.03 o 0 16 0 750.76 802.37 56.72 o 1 16 0 14.39 45.70 8.46 o 2 16 0 39.14 48.52 7.66 o 3 16 0 171.42 175.90 12.02 o 4 16 0 20.73 25.85 7.70 o 5 16 0 1681.38 1703.70 41.12 o 6 16 0 533.59 508.10 29.87 o 7 16 0 229.92 254.08 22.08 o 8 16 0 103.45 96.99 15.88 o 9 16 0 1565.29 1539.34 50.07 o 1 17 0 1442.99 1491.15 30.62 o 2 17 0 289.93 311.65 14.32 o 3 17 0 3165.55 3226.43 59.57 o 4 17 0 1207.82 1203.44 42.68 o 5 17 0 3012.34 3046.20 80.43 o 6 17 0 546.26 501.36 73.82 o 7 17 0 1998.60 2042.45 49.92 o 8 17 0 927.73 865.06 33.01 o 9 17 0 447.27 462.50 29.23 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153.16 o 8 3 1 151.33 152.50 16.74 o 9 3 1 1991.01 1878.28 41.67 o 10 3 1 5.46 3.69 11.38 o 11 3 1 839.74 907.89 39.43 o 12 3 1 63.90 42.20 19.53 o -12 4 1 2068.38 2079.73 51.66 o -11 4 1 465.89 462.48 27.23 o -10 4 1 8019.64 7908.09 144.65 o -9 4 1 182.22 181.92 20.92 o -8 4 1 10721.94 10821.24 146.37 o -7 4 1 65.78 80.56 7.85 o -6 4 1 16003.74 15690.34 172.38 o -5 4 1 237.16 284.66 9.97 o -4 4 1 33911.12 34012.56 351.20 o -3 4 1 1785.34 1887.67 31.07 o -2 4 1 70848.62 71070.73 853.25 o -1 4 1 17372.61 18396.62 220.51 o 0 4 1 18331.41 19007.35 282.89 o 1 4 1 22205.97 22883.99 326.54 o 2 4 1 10743.08 10841.66 185.36 o 3 4 1 5089.38 5457.53 63.40 o 4 4 1 13381.03 12732.92 196.16 o 5 4 1 10.01 18.91 5.81 o 6 4 1 19856.82 20331.86 304.08 o 7 4 1 1091.66 1196.09 35.06 o 8 4 1 3699.95 3570.26 74.57 o 9 4 1 499.93 494.75 25.26 o 10 4 1 901.55 921.30 39.71 o 11 4 1 345.60 404.84 34.40 o 12 4 1 608.55 667.76 53.47 o -12 5 1 512.69 505.33 53.00 o -11 5 1 1749.48 1794.78 46.20 o -10 5 1 1175.07 1236.31 42.72 o -9 5 1 2238.27 2147.71 110.65 o -8 5 1 409.98 406.26 17.35 o -7 5 1 5797.58 5729.53 74.28 o -6 5 1 169.99 174.86 11.94 o -5 5 1 3342.55 3171.20 43.62 o -4 5 1 61.80 79.13 9.39 o -3 5 1 43090.74 44033.75 453.57 o -2 5 1 7265.25 7548.16 82.60 o -1 5 1 771.97 644.66 11.34 o 0 5 1 4735.54 5144.61 64.82 o 1 5 1 30349.88 30743.79 445.46 o 2 5 1 844.68 711.08 15.04 o 3 5 1 4659.92 4490.15 53.92 o 4 5 1 10471.70 10793.94 119.31 o 5 5 1 10114.15 10193.95 227.81 o 6 5 1 1826.26 1603.49 92.06 o 7 5 1 2363.73 2338.07 53.21 o 8 5 1 1107.22 1189.44 37.32 o 9 5 1 737.60 735.88 47.42 o 10 5 1 5398.94 5292.36 86.91 o 11 5 1 236.84 240.20 24.65 o 12 5 1 1560.30 1740.76 58.71 o -12 6 1 297.57 308.59 28.55 o -11 6 1 1276.33 1273.28 45.66 o -10 6 1 667.68 603.06 23.95 o -9 6 1 858.97 916.89 41.84 o -8 6 1 11.10 21.66 6.79 o -7 6 1 26.97 44.26 6.85 o -6 6 1 312.93 397.03 14.76 o -5 6 1 70.47 51.27 5.74 o -4 6 1 10702.94 11759.69 129.81 o -3 6 1 1040.71 1085.81 16.47 o -2 6 1 2175.43 2183.83 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