#------------------------------------------------------------------------------ #$Date: 2016-10-07 04:54:41 +0300 (Fri, 07 Oct 2016) $ #$Revision: 186997 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/06/2020616.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_2020616 _cell_angle_alpha 90.000 _cell_angle_beta 97.809 _cell_angle_gamma 90.000 _cell_length_a 9.6688 _cell_length_b 14.3325 _cell_length_c 23.2630 _exptl_crystal_F_000 1528.00 _reflns_d_resolution_high 0.7503 _cod_data_source_file fo30031sup4.hkl _cod_data_source_block 1 _shelx_title ' kla0179 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 400.53 _shelx_f_squared_multiplier 1.000 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -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 1 0 0 129602.16 124517.94 3849.01 o 2 0 0 2758.55 3361.58 159.70 o 3 0 0 22468.25 25598.17 1008.52 o 4 0 0 5530.24 5655.92 168.03 o 5 0 0 113.67 113.18 37.09 o 6 0 0 9003.88 9390.80 258.70 o 7 0 0 14965.81 15310.04 360.71 o 8 0 0 11954.77 12534.63 570.98 o 9 0 0 17875.42 17762.51 610.31 o 10 0 0 10446.18 11668.22 858.54 o 11 0 0 758.75 890.03 271.82 o 12 0 0 67.68 246.96 112.70 o 1 1 0 7004.31 7368.87 88.67 o 2 1 0 3228.53 3490.89 71.25 o 3 1 0 7930.29 7954.76 127.72 o 4 1 0 3490.07 3391.54 92.73 o 5 1 0 877.47 787.99 59.68 o 6 1 0 3193.22 3199.50 107.71 o 7 1 0 1046.91 1030.44 77.77 o 8 1 0 2.07 -24.29 24.29 o 9 1 0 118.33 137.65 50.58 o 10 1 0 631.74 646.26 163.06 o 11 1 0 423.15 406.21 131.67 o 12 1 0 86.81 150.18 79.95 o 0 2 0 136071.36 144040.16 2026.63 o 1 2 0 136943.11 141789.84 1346.64 o 2 2 0 26003.03 27083.01 307.24 o 3 2 0 486.56 509.77 41.99 o 4 2 0 157.87 47.61 23.92 o 5 2 0 433.96 453.88 48.12 o 6 2 0 1684.84 1636.77 89.53 o 7 2 0 7720.79 7705.46 211.37 o 8 2 0 13025.99 13313.91 298.22 o 9 2 0 11581.35 11947.00 350.66 o 10 2 0 3712.45 3681.78 398.12 o 11 2 0 869.56 831.29 159.71 o 12 2 0 51.75 -18.50 239.50 o 1 3 0 12243.92 12796.84 182.31 o 2 3 0 25256.54 24427.09 250.87 o 3 3 0 21017.16 20768.16 240.33 o 4 3 0 45428.84 47498.07 467.24 o 5 3 0 25535.61 26279.02 440.41 o 6 3 0 10217.37 10224.31 196.25 o 7 3 0 4249.00 3864.32 164.75 o 8 3 0 254.01 245.92 53.12 o 9 3 0 718.20 642.94 91.60 o 10 3 0 3363.45 3556.33 398.99 o 11 3 0 2129.69 2041.42 291.81 o 12 3 0 1648.55 1874.25 251.77 o 0 4 0 22388.97 23095.80 398.90 o 1 4 0 4498.94 4394.97 86.65 o 2 4 0 20933.65 21678.57 262.12 o 3 4 0 255.76 282.84 37.51 o 4 4 0 9222.98 9004.80 172.63 o 5 4 0 1192.46 1090.75 74.76 o 6 4 0 891.69 900.32 73.12 o 7 4 0 2828.28 3085.85 156.99 o 8 4 0 4079.08 3929.00 174.83 o 9 4 0 1134.45 1000.73 140.14 o 10 4 0 483.31 543.67 138.93 o 11 4 0 142.63 124.29 60.37 o 12 4 0 24.28 170.91 111.77 o 1 5 0 9084.91 9159.84 132.72 o 2 5 0 21115.71 20149.29 244.24 o 3 5 0 57482.39 58995.24 1098.12 o 4 5 0 38523.80 39795.34 558.18 o 5 5 0 12051.54 12614.51 217.16 o 6 5 0 14831.61 14604.93 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0 109.50 105.69 58.99 o 7 14 0 29.29 117.51 76.03 o 8 14 0 62.06 -48.51 61.97 o 1 15 0 61.70 28.21 40.63 o 2 15 0 377.07 295.63 76.75 o 3 15 0 4630.39 4412.84 255.72 o 4 15 0 4762.49 4986.31 327.97 o 5 15 0 3990.91 3427.35 274.91 o 6 15 0 1415.57 1209.43 150.11 o 7 15 0 111.23 119.59 69.21 o 0 16 0 1203.20 1079.69 165.78 o 1 16 0 522.85 548.26 76.84 o 2 16 0 249.88 172.39 62.02 o 3 16 0 88.26 95.07 63.63 o 4 16 0 58.29 7.59 57.80 o 5 16 0 26.35 105.42 100.00 o 6 16 0 425.03 238.45 81.34 o 1 17 0 111.56 107.79 52.86 o 2 17 0 160.29 173.34 51.59 o 3 17 0 735.90 735.48 95.55 o 4 17 0 1627.27 1802.13 174.94 o 5 17 0 861.08 674.64 121.53 o 0 18 0 389.59 426.35 142.89 o 1 18 0 1300.77 1235.49 126.21 o 2 18 0 1101.26 1146.63 121.82 o 3 18 0 336.32 357.21 101.90 o 4 18 0 46.87 -5.66 84.17 o 1 19 0 129.69 262.17 58.04 o -12 1 1 1192.50 1256.52 194.91 o -11 1 1 5815.47 5765.24 472.40 o -10 1 1 5052.04 5197.61 490.34 o -9 1 1 4435.45 4485.90 212.35 o -8 1 1 8549.39 8544.48 301.93 o -7 1 1 8556.37 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