#------------------------------------------------------------------------------ #$Date: 2018-05-23 18:33:48 +0300 (Wed, 23 May 2018) $ #$Revision: 207944 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/11/2021132.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_2021132 _cell_angle_alpha 90.000 _cell_angle_beta 111.890 _cell_angle_gamma 90.000 _cell_length_a 12.1860 _cell_length_b 22.8280 _cell_length_c 12.2140 _exptl_crystal_F_000 2168.00 _reflns_d_resolution_high 0.7701 _cod_data_source_file qp3008Csup3.hkl _cod_data_source_block C _shelx_title ' c R P21/C' _shelx_refln_list_code 4 _shelx_f_calc_maximum 1141.36 _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 49352.98 46511.00 1634.02 o 4 0 0 533.28 159.68 244.04 o 6 0 0 15119.79 13725.25 772.05 o 8 0 0 1937.09 719.61 859.31 o 10 0 0 876.21 1143.78 340.49 o 12 0 0 510.57 -479.20 576.82 o 2 1 0 169.01 208.21 45.13 o 3 1 0 6923.35 5447.16 222.40 o 4 1 0 7925.19 7670.02 235.15 o 5 1 0 1186.59 1503.84 137.28 o 6 1 0 52222.55 51468.39 1279.77 o 7 1 0 309.73 257.09 152.75 o 8 1 0 68345.91 65671.75 5025.39 o 9 1 0 2877.13 2320.41 434.21 o 10 1 0 5473.03 5161.27 522.10 o 11 1 0 861.58 982.55 248.98 o 12 1 0 107.75 502.41 399.33 o 13 1 0 3206.55 3021.42 828.25 o 2 2 0 32449.31 33141.47 1678.94 o 3 2 0 1099.36 1191.80 97.83 o 4 2 0 27898.89 28483.89 1069.98 o 5 2 0 46999.48 46240.38 927.41 o 6 2 0 12177.28 12100.49 430.69 o 7 2 0 1091.25 1055.62 167.98 o 8 2 0 10286.15 11057.36 473.91 o 9 2 0 19792.57 19480.19 617.31 o 10 2 0 2475.71 2596.46 303.99 o 11 2 0 622.18 469.53 300.15 o 12 2 0 302.07 893.82 535.40 o 13 2 0 324.90 1327.39 568.93 o 14 2 0 1849.25 -100.57 633.02 o 1 3 0 1442.88 1349.06 54.22 o 2 3 0 21547.02 24200.84 444.40 o 3 3 0 337.73 222.15 66.38 o 4 3 0 26779.58 27839.24 591.30 o 5 3 0 7417.54 6716.75 315.36 o 6 3 0 54312.70 55634.71 1159.32 o 7 3 0 819.37 740.46 198.53 o 8 3 0 22693.99 21447.51 1797.39 o 9 3 0 2874.80 2654.03 248.61 o 10 3 0 23928.13 22590.73 745.09 o 11 3 0 1293.51 1588.88 265.15 o 12 3 0 5045.78 5902.15 715.64 o 13 3 0 5503.45 5019.10 739.17 o 14 3 0 661.08 -896.28 1032.35 o 0 4 0 63007.62 66437.02 1195.36 o 1 4 0 6.24 212.69 80.27 o 2 4 0 37558.87 42035.62 615.06 o 3 4 0 4040.46 3434.01 153.20 o 4 4 0 151827.28 153998.22 3495.48 o 5 4 0 8954.75 8576.58 663.35 o 6 4 0 4966.78 5164.00 312.18 o 7 4 0 321.38 323.74 197.25 o 8 4 0 216.73 174.10 154.98 o 9 4 0 5837.24 5680.93 330.08 o 10 4 0 9772.79 9264.74 536.25 o 11 4 0 752.75 1150.43 254.28 o 12 4 0 8155.71 8374.31 1186.17 o 13 4 0 0.08 -110.95 459.25 o 14 4 0 37.48 420.04 739.51 o 1 5 0 61.60 428.07 89.94 o 2 5 0 121.19 236.34 86.78 o 3 5 0 2405.99 2533.79 137.46 o 4 5 0 479773.53 478520.31 5511.13 o 5 5 0 942.62 854.83 213.89 o 6 5 0 64138.41 62481.86 2081.15 o 7 5 0 1324.80 951.72 173.89 o 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352.33 o 11 7 0 4180.86 3856.12 567.09 o 12 7 0 2102.78 2109.66 423.34 o 13 7 0 3037.78 5880.56 1135.88 o 14 7 0 187.80 2085.41 1218.71 o 0 8 0 55784.72 58523.13 1581.24 o 1 8 0 7518.53 6736.32 293.22 o 2 8 0 115107.48 115819.27 1793.86 o 3 8 0 1794.79 1828.39 181.35 o 4 8 0 71946.13 72072.01 1300.34 o 5 8 0 4477.31 4824.44 253.76 o 6 8 0 15533.20 16637.67 541.05 o 7 8 0 334.76 540.15 143.64 o 8 8 0 13391.69 13189.18 530.55 o 9 8 0 18836.69 20049.24 738.61 o 10 8 0 999.40 1104.58 253.37 o 11 8 0 771.29 1029.09 268.61 o 12 8 0 334.58 896.39 397.39 o 14 8 0 2658.00 76.91 633.02 o 1 9 0 440.51 771.81 153.32 o 2 9 0 542.66 622.19 198.40 o 3 9 0 3273.83 3385.80 231.72 o 4 9 0 41421.58 45403.68 1022.23 o 5 9 0 2613.97 2632.77 244.66 o 6 9 0 64553.18 68422.26 1398.65 o 7 9 0 12.02 81.78 119.72 o 8 9 0 56406.58 57593.36 1376.60 o 9 9 0 1366.99 1357.52 249.02 o 10 9 0 320.23 772.18 254.93 o 11 9 0 64.50 1863.14 1045.72 o 12 9 0 641.02 782.78 1224.62 o 13 9 0 196.25 -588.65 819.37 o 0 10 0 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3427.37 515.90 o 5 12 0 41842.83 41616.10 1127.63 o 6 12 0 38.75 693.90 248.69 o 7 12 0 37.62 228.96 238.03 o 8 12 0 1766.44 1759.41 301.69 o 9 12 0 5872.73 5526.56 455.40 o 10 12 0 996.09 843.03 299.71 o 11 12 0 529.08 1399.29 644.37 o 12 12 0 412.45 1247.49 668.51 o 13 12 0 118.07 -195.23 635.98 o 1 13 0 52.07 177.83 224.68 o 2 13 0 23170.14 24018.67 823.04 o 3 13 0 932.96 1224.22 240.42 o 4 13 0 30812.09 31861.50 974.58 o 5 13 0 1635.04 2176.14 299.72 o 6 13 0 6824.66 6720.48 442.06 o 7 13 0 1557.44 1608.57 378.96 o 8 13 0 16309.91 15220.76 706.02 o 9 13 0 237.41 602.61 292.95 o 10 13 0 18305.09 18699.80 899.82 o 12 13 0 1658.90 533.37 576.84 o 13 13 0 3477.91 1869.47 1064.89 o 0 14 0 148805.25 163144.47 4784.62 o 1 14 0 8816.22 8175.31 481.23 o 2 14 0 46728.68 50739.16 1394.58 o 3 14 0 643.56 735.36 295.03 o 4 14 0 34407.34 33454.70 1069.63 o 5 14 0 841.83 1115.89 252.24 o 6 14 0 65.37 80.66 186.49 o 7 14 0 22.61 313.62 462.97 o 8 14 0 777.78 1131.80 317.72 o 9 14 0 71.77 83.43 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