#------------------------------------------------------------------------------ #$Date: 2016-11-09 04:05:35 +0200 (Wed, 09 Nov 2016) $ #$Revision: 188333 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/19/2241935.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_2241935 _cell_angle_alpha 90.000 _cell_angle_beta 93.763 _cell_angle_gamma 90.000 _cell_length_a 4.0382 _cell_length_b 8.9362 _cell_length_c 12.1015 _exptl_crystal_F_000 208.00 _reflns_d_resolution_high 0.8136 _cod_data_source_file is54621sup2.hkl _cod_data_source_block 1 _shelx_title ' ciano-0 in P2(1)/m' _shelx_refln_list_code 4 _shelx_f_calc_maximum 123.70 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z' '-x, -y, -z' 'x, -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 1 0 0 30.49 22.03 1.53 o 2 0 0 81.06 74.75 4.07 o 3 0 0 15.26 21.02 2.95 o 4 0 0 145.36 166.81 7.31 o 1 1 0 602.60 582.85 4.05 o 2 1 0 1002.96 1013.96 9.97 o 3 1 0 218.08 248.61 7.35 o 4 1 0 0.67 0.86 0.48 o 0 2 0 4010.58 3851.01 26.30 o 1 2 0 2623.71 2611.60 10.15 o 2 2 0 11.42 24.03 9.42 o 3 2 0 64.35 71.28 4.05 o 4 2 0 57.53 62.11 3.52 o 1 3 0 840.30 882.55 7.76 o 2 3 0 282.25 270.33 5.22 o 3 3 0 130.24 139.29 3.93 o 4 3 0 3.87 3.92 1.13 o 0 4 0 1496.41 1470.69 32.57 o 1 4 0 1166.28 1260.39 20.78 o 2 4 0 26.54 23.65 3.02 o 3 4 0 5.22 5.94 0.77 o 4 4 0 18.98 18.73 1.67 o 1 5 0 34.98 32.55 1.72 o 2 5 0 177.24 118.97 34.54 o 3 5 0 30.90 32.78 2.16 o 4 5 0 0.20 0.28 0.64 o 0 6 0 665.93 709.60 12.51 o 1 6 0 49.73 48.79 2.39 o 2 6 0 5.70 5.40 1.33 o 3 6 0 3.21 2.50 0.66 o 4 6 0 9.53 10.05 2.15 o 1 7 0 32.55 30.55 2.09 o 2 7 0 7.28 8.14 1.40 o 3 7 0 8.33 9.95 1.14 o 0 8 0 202.13 198.36 9.45 o 1 8 0 0.31 4.79 4.59 o 2 8 0 0.89 2.28 0.83 o 3 8 0 0.06 0.32 0.38 o 1 9 0 0.61 0.30 0.52 o 2 9 0 4.79 4.05 0.73 o 0 10 0 3.42 3.25 1.00 o 1 10 0 3.90 5.39 0.91 o 2 10 0 1.01 1.11 0.64 o -4 0 1 50.19 58.70 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71.62 3.39 o -1 6 4 56.35 61.47 4.00 o 0 6 4 14.87 19.18 1.93 o 1 6 4 28.64 25.98 2.04 o 2 6 4 52.64 50.10 3.27 o 3 6 4 18.50 20.79 4.48 o -3 7 4 25.05 23.60 2.38 o -2 7 4 41.33 38.80 3.70 o -1 7 4 4.93 5.27 0.75 o 0 7 4 19.61 22.52 1.48 o 1 7 4 102.60 96.93 3.75 o 2 7 4 1.62 1.32 0.89 o 3 7 4 0.58 0.29 0.25 o -3 8 4 1.71 1.31 0.57 o -2 8 4 21.20 20.33 1.91 o -1 8 4 4.97 4.55 1.09 o 0 8 4 0.01 0.54 0.50 o 1 8 4 0.01 0.20 0.37 o 2 8 4 9.04 8.04 1.23 o -2 9 4 2.33 1.82 0.63 o -1 9 4 0.14 0.21 0.47 o 0 9 4 7.16 4.42 0.98 o 1 9 4 7.01 7.94 1.95 o 2 9 4 0.83 0.92 0.33 o -1 10 4 1.32 1.52 0.62 o 0 10 4 0.02 -0.36 0.40 o 1 10 4 0.00 0.03 0.50 o -4 0 5 3.01 4.06 2.38 o -3 0 5 584.86 616.93 36.56 o -2 0 5 195.33 146.15 8.96 o -1 0 5 517.84 523.75 10.31 o 0 0 5 463.81 487.95 9.86 o 1 0 5 1764.74 1868.86 14.59 o 2 0 5 388.19 387.20 22.38 o 3 0 5 82.97 80.04 3.92 o 4 0 5 1.83 2.51 1.18 o -4 1 5 20.08 15.96 4.44 o -3 1 5 125.45 126.95 3.96 o -2 1 5 5.51 7.86 1.51 o -1 1 5 591.53 593.73 11.43 o 0 1 5 1341.01 1337.73 14.41 o 1 1 5 648.18 597.38 5.81 o 2 1 5 5.44 4.22 0.84 o 3 1 5 73.61 81.97 3.17 o 4 1 5 42.11 43.80 4.43 o -4 2 5 3.97 3.88 0.98 o -3 2 5 151.43 162.95 4.37 o -2 2 5 515.51 550.57 9.44 o -1 2 5 392.47 422.54 7.49 o 0 2 5 1.09 1.35 0.36 o 1 2 5 585.77 586.83 8.10 o 2 2 5 461.05 391.59 48.49 o 3 2 5 30.45 31.13 2.20 o 4 2 5 0.07 0.24 0.33 o -4 3 5 23.67 18.20 6.03 o -3 3 5 37.69 32.55 3.95 o -2 3 5 0.26 2.44 1.78 o -1 3 5 220.99 250.35 6.51 o 0 3 5 682.63 675.74 10.40 o 1 3 5 460.69 483.40 9.12 o 2 3 5 0.39 1.27 0.87 o 3 3 5 26.97 25.72 1.99 o 4 3 5 24.00 30.31 2.26 o -4 4 5 4.86 4.92 0.92 o -3 4 5 39.98 34.92 2.48 o -2 4 5 364.03 252.51 125.68 o -1 4 5 3.91 2.19 0.75 o 0 4 5 51.88 64.53 3.64 o 1 4 5 108.01 105.32 4.76 o 2 4 5 498.69 239.21 14.83 o 3 4 5 4.27 2.17 1.26 o 4 4 5 2.35 2.37 0.59 o -4 5 5 5.01 6.98 1.18 o -3 5 5 10.58 8.62 1.15 o -2 5 5 5.63 4.43 1.12 o -1 5 5 131.69 134.92 6.02 o 0 5 5 230.78 256.96 7.17 o 1 5 5 40.81 44.98 3.44 o 2 5 5 8.24 9.75 0.96 o 3 5 5 9.76 7.81 1.19 o -3 6 5 38.31 31.25 5.00 o -2 6 5 15.92 17.13 2.43 o -1 6 5 39.74 42.33 2.66 o 0 6 5 2.86 6.09 1.20 o 1 6 5 95.83 89.71 3.25 o 2 6 5 22.68 25.31 1.90 o 3 6 5 3.52 3.97 0.70 o -3 7 5 12.25 12.65 1.65 o -2 7 5 5.40 4.44 1.31 o -1 7 5 2.67 2.61 0.83 o 0 7 5 18.96 22.94 1.81 o 1 7 5 41.88 48.15 3.53 o 2 7 5 0.18 -0.04 0.28 o 3 7 5 1.74 1.68 0.44 o -3 8 5 16.61 17.05 1.87 o -2 8 5 0.30 0.23 0.26 o -1 8 5 6.73 6.14 1.48 o 0 8 5 1.78 2.76 0.74 o 1 8 5 22.20 19.91 2.15 o 2 8 5 0.50 0.55 0.61 o -2 9 5 0.80 0.97 0.45 o -1 9 5 3.32 3.82 0.83 o 0 9 5 2.85 2.49 0.72 o 1 9 5 0.15 0.61 0.53 o 2 9 5 0.53 1.06 0.43 o -1 10 5 1.15 1.02 0.60 o 0 10 5 2.19 3.09 0.81 o 1 10 5 1.14 0.94 0.39 o -4 0 6 1.57 2.39 1.03 o -3 0 6 148.80 124.52 15.20 o -2 0 6 166.69 106.77 8.20 o -1 0 6 112.81 125.33 5.70 o 0 0 6 201.97 218.61 7.44 o 1 0 6 1162.67 1148.62 12.63 o 2 0 6 593.66 632.71 15.49 o 3 0 6 47.86 41.94 3.53 o 4 0 6 0.27 0.21 0.47 o -4 1 6 57.91 43.98 7.73 o -3 1 6 15.25 14.91 1.37 o -2 1 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