#------------------------------------------------------------------------------ #$Date: 2016-10-07 04:56:31 +0300 (Fri, 07 Oct 2016) $ #$Revision: 187002 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/06/2020629.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_2020629 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 17.0190 _cell_length_b 9.7330 _cell_length_c 25.7880 _exptl_crystal_F_000 3472.00 _reflns_d_resolution_high 0.7704 _cod_data_source_file yp3131Isup2.hkl _cod_data_source_block I _shelx_title ' en18 New: Pna21' _shelx_refln_list_code 4 _shelx_f_calc_maximum 778.96 _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+1/2' 'x+1/2, -y+1/2, z' 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 -33 574.31 -770.68 887.01 o 0 1 -33 9690.94 14148.51 1541.36 o 1 1 -33 672.09 1577.89 577.47 o 2 1 -33 107.79 1337.78 872.47 o 3 1 -33 448.34 407.92 2392.01 o 0 0 -32 9623.17 9509.89 1134.21 o 2 0 -32 202.93 625.27 887.01 o 4 0 -32 2183.65 523.48 857.93 o 6 0 -32 6722.02 6398.09 988.80 o 1 1 -32 3951.82 5165.28 681.30 o 2 1 -32 1643.62 2938.09 688.67 o 3 1 -32 756.36 1206.65 526.22 o 4 1 -32 3677.76 4276.30 879.74 o 5 1 -32 2733.73 2177.30 657.09 o 6 1 -32 7169.43 7250.51 3366.27 o 0 2 -32 1061.85 101.79 916.09 o 1 2 -32 2938.68 3182.01 2312.04 o 2 2 -32 984.06 1958.82 547.97 o 3 2 -32 172.76 -487.13 487.13 o 4 2 -32 3071.63 2639.10 624.99 o 5 2 -32 868.53 447.49 471.44 o 1 3 -32 121.29 397.67 589.55 o 2 3 -32 332.74 -535.66 601.44 o 3 3 -32 2634.73 4759.68 674.89 o 2 0 -31 280.64 1177.83 916.09 o 4 0 -31 2127.50 4260.55 1061.50 o 6 0 -31 2322.33 2573.78 741.60 o 0 1 -31 234.01 -499.69 499.69 o 1 1 -31 1680.04 2437.58 1550.43 o 2 1 -31 1548.24 2040.14 549.41 o 3 1 -31 6870.08 7155.46 945.17 o 4 1 -31 248.79 1114.53 966.98 o 5 1 -31 516.34 1970.83 1919.43 o 6 1 -31 2823.26 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2065.42 924.17 1054.23 o 9 3 -28 205.80 203.58 683.43 o 10 3 -28 1477.45 1081.68 559.01 o 0 4 -28 2048.33 2471.99 872.47 o 1 4 -28 227.06 -387.19 387.19 o 2 4 -28 313.08 1064.86 719.79 o 3 4 -28 3066.34 1032.42 625.27 o 4 4 -28 2148.16 1298.95 933.38 o 5 4 -28 297.46 1643.15 843.38 o 6 4 -28 2092.46 2246.41 614.62 o 7 4 -28 1427.01 1504.45 596.19 o 9 4 -28 4009.99 3921.97 1250.54 o 1 5 -28 3625.90 5618.74 1090.58 o 2 5 -28 3140.11 2893.30 492.59 o 3 5 -28 501.72 1437.33 1534.09 o 4 5 -28 236.46 548.37 534.37 o 5 5 -28 3994.06 4449.58 974.25 o 6 5 -28 192.19 -712.51 712.51 o 7 5 -28 308.53 3160.07 1221.45 o 8 5 -28 396.78 1423.68 441.77 o 0 6 -28 3107.33 4246.01 857.93 o 1 6 -28 6128.22 4150.97 657.09 o 2 6 -28 555.86 683.43 596.19 o 3 6 -28 5150.07 4005.52 618.16 o 4 6 -28 3510.87 5617.90 1526.82 o 5 6 -28 378.42 -712.51 741.60 o 6 6 -28 1179.63 -770.68 770.68 o 2 0 -27 5649.28 9093.35 777.95 o 4 0 -27 4033.51 5743.74 857.93 o 6 0 -27 7945.98 7299.64 1076.04 o 8 0 -27 3734.19 5598.33 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