#------------------------------------------------------------------------------ #$Date: 2024-01-20 04:42:15 +0200 (Sat, 20 Jan 2024) $ #$Revision: 289169 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/30/2023016.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_2023016 _cell_angle_alpha 90.000 _cell_angle_beta 114.013 _cell_angle_gamma 90.000 _cell_length_a 17.6978 _cell_length_b 11.2748 _cell_length_c 16.5620 _exptl_crystal_F_000 1664.00 _reflns_d_resolution_high 0.6904 _cod_data_source_file yz20465sup6.hkl _cod_data_source_block 5 _shelx_title ' Detmold in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 720.06 _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 364328.44 366797.00 1578.17 o 4 0 0 143881.86 150868.77 496.11 o 6 0 0 518484.00 530391.56 1222.56 o 8 0 0 142608.23 142272.00 864.24 o 10 0 0 135586.16 134965.97 905.30 o 12 0 0 159495.17 159302.16 1131.05 o 14 0 0 65384.23 65014.84 831.56 o 16 0 0 73754.80 72952.04 901.12 o 18 0 0 58906.79 58758.36 1082.90 o 20 0 0 31280.29 30246.95 1453.67 o 22 0 0 32569.29 32582.32 1589.39 o 1 1 0 172389.05 178584.62 2279.62 o 3 1 0 44221.89 44548.17 160.71 o 5 1 0 157656.34 163778.31 572.10 o 7 1 0 85587.30 82972.88 401.66 o 9 1 0 40787.43 40482.15 371.36 o 11 1 0 75436.84 75173.33 556.24 o 13 1 0 31069.23 30520.54 411.16 o 15 1 0 24162.56 23674.02 386.28 o 17 1 0 33823.30 33119.62 542.20 o 19 1 0 11831.70 11732.54 521.76 o 21 1 0 10964.21 10287.43 690.27 o 23 1 0 11731.65 10640.53 1261.20 o 0 2 0 147441.03 144001.02 457.77 o 2 2 0 57666.23 65060.53 288.64 o 4 2 0 6169.29 7651.71 92.79 o 6 2 0 9900.08 10714.62 142.62 o 8 2 0 36603.62 37255.88 320.78 o 10 2 0 10168.40 10339.06 234.88 o 12 2 0 9208.71 9836.08 273.32 o 14 2 0 15966.88 16019.58 309.62 o 16 2 0 2626.51 2305.04 200.68 o 18 2 0 4354.43 4209.30 325.64 o 20 2 0 6009.62 6670.55 452.48 o 22 2 0 1403.72 1999.60 658.61 o 1 3 0 212066.30 221975.75 504.57 o 3 3 0 405650.81 420592.91 1080.65 o 5 3 0 152368.95 153771.92 556.84 o 7 3 0 176416.38 179384.86 697.84 o 9 3 0 189749.91 189630.91 723.36 o 11 3 0 84978.32 85250.47 668.19 o 13 3 0 97458.99 98162.46 747.16 o 15 3 0 78790.34 78860.98 747.63 o 17 3 0 46237.29 46346.99 720.05 o 19 3 0 43664.33 42103.16 864.95 o 21 3 0 27567.81 27790.92 871.00 o 0 4 0 199509.14 200341.62 1220.58 o 2 4 0 293506.78 299878.69 906.03 o 4 4 0 199049.16 198624.06 788.43 o 6 4 0 134307.88 132201.11 588.46 o 8 4 0 159187.75 154646.97 609.07 o 10 4 0 60038.86 58140.85 460.49 o 12 4 0 40909.81 40289.48 499.82 o 14 4 0 61480.41 60325.67 733.90 o 16 4 0 35317.54 35890.22 654.53 o 18 4 0 29553.51 28160.23 659.42 o 20 4 0 24257.30 23094.99 896.17 o 22 4 0 14148.61 14113.61 1036.36 o 1 5 0 18.45 458.20 108.49 o 3 5 0 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777.02 o 0 8 0 25998.02 24955.96 648.36 o 2 8 0 15303.26 14606.94 292.67 o 4 8 0 12638.84 11319.54 222.25 o 6 8 0 11363.87 10665.39 247.61 o 8 8 0 5722.13 5985.81 285.96 o 10 8 0 9011.84 8884.58 341.31 o 12 8 0 6571.48 6267.36 350.42 o 14 8 0 2764.01 2892.90 317.43 o 16 8 0 3140.28 3463.52 392.14 o 18 8 0 1952.55 1798.32 398.68 o 20 8 0 1591.03 721.96 1323.96 o 1 9 0 40296.63 40340.85 515.33 o 3 9 0 31100.28 30736.00 454.80 o 5 9 0 29223.86 29349.22 485.64 o 7 9 0 28326.64 28285.95 492.91 o 9 9 0 18414.77 18155.87 455.63 o 11 9 0 16411.70 16409.79 528.78 o 13 9 0 16529.07 15995.31 553.40 o 15 9 0 9321.37 8461.92 473.00 o 17 9 0 8714.08 8760.80 558.60 o 19 9 0 9112.31 4695.47 1104.42 o 0 10 0 101262.69 96173.71 1114.23 o 2 10 0 89395.78 89261.02 785.41 o 4 10 0 65359.52 64563.84 726.86 o 6 10 0 62536.06 61040.89 728.63 o 8 10 0 59064.93 59516.29 870.29 o 10 10 0 40152.11 39029.15 771.85 o 12 10 0 35072.45 37459.48 796.26 o 14 10 0 30204.09 31112.73 786.38 o 16 10 0 22759.10 23301.75 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