#------------------------------------------------------------------------------ #$Date: 2016-11-05 04:10:48 +0200 (Sat, 05 Nov 2016) $ #$Revision: 187829 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/19/2241919.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_2241919 _cell_angle_alpha 90.000 _cell_angle_beta 103.057 _cell_angle_gamma 90.000 _cell_length_a 9.5716 _cell_length_b 7.5331 _cell_length_c 13.0947 _exptl_crystal_F_000 568.00 _reflns_d_resolution_high 0.7697 _cod_data_source_file zl2682Isup2.hkl _cod_data_source_block I _shelx_title ' 7-Iodo-4-oxo-4H-chromene-3-carbaldehyde' _shelx_refln_list_code 4 _shelx_f_calc_maximum 383.62 _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 32147.04 32372.68 660.29 o 4 0 0 14854.22 13888.37 215.11 o 6 0 0 16714.46 17109.20 475.94 o 8 0 0 7733.15 7739.33 117.37 o 10 0 0 7048.76 6848.37 54.18 o 12 0 0 1761.58 1703.02 67.03 o 1 1 0 53.35 54.21 12.70 o 2 1 0 1829.67 1854.77 59.45 o 3 1 0 975.01 1039.25 12.05 o 4 1 0 1310.40 1287.63 70.54 o 5 1 0 1467.56 1561.37 18.06 o 6 1 0 64.54 73.59 8.02 o 7 1 0 807.79 807.78 16.86 o 8 1 0 1649.41 1569.21 33.14 o 9 1 0 609.87 589.88 18.31 o 10 1 0 8.25 34.45 12.02 o 11 1 0 691.98 726.74 24.15 o 12 1 0 13.89 40.05 16.83 o 0 2 0 8761.54 8738.53 77.29 o 1 2 0 11585.46 11807.36 65.51 o 2 2 0 21993.93 21676.32 430.18 o 3 2 0 4620.55 4498.96 28.78 o 4 2 0 10162.06 9514.53 64.85 o 5 2 0 5270.97 5280.21 37.85 o 6 2 0 7730.73 7370.13 48.55 o 7 2 0 2829.83 2771.40 86.87 o 8 2 0 9104.68 8993.88 122.22 o 9 2 0 1661.44 1630.35 55.58 o 10 2 0 3639.69 3536.77 41.72 o 11 2 0 999.00 1018.82 30.30 o 1 3 0 1014.19 1167.97 67.15 o 2 3 0 3.49 18.58 5.65 o 3 3 0 168.98 237.51 9.08 o 4 3 0 118.14 103.66 22.54 o 5 3 0 265.95 238.03 12.11 o 6 3 0 56.93 65.67 10.37 o 7 3 0 73.73 70.21 7.68 o 8 3 0 13.10 32.85 9.51 o 9 3 0 1034.43 956.92 61.06 o 10 3 0 685.02 674.38 66.08 o 11 3 0 750.95 683.67 30.42 o 0 4 0 7084.43 7178.42 99.81 o 1 4 0 6587.14 6414.77 55.37 o 2 4 0 1567.73 1412.14 17.51 o 3 4 0 10870.58 10721.92 96.58 o 4 4 0 4981.24 4997.02 34.71 o 5 4 0 10430.24 10142.41 118.29 o 6 4 0 5819.73 5603.87 55.67 o 7 4 0 3863.35 3937.95 37.31 o 8 4 0 1166.65 1214.39 41.13 o 9 4 0 4533.05 4435.85 46.23 o 10 4 0 546.53 547.61 26.86 o 11 4 0 1056.88 1031.37 60.99 o 1 5 0 456.14 468.85 26.37 o 2 5 0 651.27 673.08 28.17 o 3 5 0 15.96 12.38 9.90 o 4 5 0 110.99 124.50 7.74 o 5 5 0 381.77 387.22 43.03 o 6 5 0 401.80 369.91 14.94 o 7 5 0 575.42 564.62 24.24 o 8 5 0 735.10 783.84 23.77 o 9 5 0 89.60 103.30 13.94 o 10 5 0 481.72 523.97 30.93 o 0 6 0 38.18 65.84 10.07 o 1 6 0 13646.54 13599.84 215.39 o 2 6 0 980.12 1021.93 19.37 o 3 6 0 10317.93 10138.90 107.34 o 4 6 0 145.63 169.40 18.45 o 5 6 0 7649.30 7551.26 90.08 o 6 6 0 3.19 13.83 15.03 o 7 6 0 4853.19 4914.25 71.60 o 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727.70 29.66 o 10 3 1 579.92 623.52 35.42 o 11 3 1 811.90 796.38 42.74 o -11 4 1 171.18 187.47 25.14 o -10 4 1 352.84 340.31 22.66 o -9 4 1 0.23 19.31 24.41 o -8 4 1 398.28 417.75 24.02 o -7 4 1 245.91 224.92 19.64 o -6 4 1 123.08 131.53 11.96 o -5 4 1 358.31 371.95 17.86 o -4 4 1 5167.65 5116.92 48.73 o -3 4 1 1171.50 1192.28 70.96 o -2 4 1 7219.77 7279.41 56.09 o -1 4 1 3360.52 3212.77 38.32 o 0 4 1 6180.68 6086.09 92.39 o 1 4 1 4084.86 4354.57 54.62 o 2 4 1 6862.01 6724.65 192.32 o 3 4 1 2458.14 2411.81 24.14 o 4 4 1 4496.93 4482.89 39.11 o 5 4 1 886.78 834.36 25.32 o 6 4 1 7681.35 7622.99 98.26 o 7 4 1 1916.57 1901.48 39.23 o 8 4 1 3891.29 3832.93 57.04 o 9 4 1 1204.59 1163.95 39.18 o 10 4 1 2201.94 2244.36 56.54 o -10 5 1 675.95 775.84 42.77 o -9 5 1 3825.65 3842.51 63.86 o -8 5 1 764.64 795.31 30.72 o -7 5 1 9302.36 8900.55 116.76 o -6 5 1 7.44 1.92 16.16 o -5 5 1 8752.76 8787.53 103.05 o -4 5 1 222.17 243.11 16.76 o -3 5 1 7526.77 7557.88 87.06 o -2 5 1 1461.68 1341.61 86.46 o 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