#------------------------------------------------------------------------------ #$Date: 2016-11-30 04:39:16 +0200 (Wed, 30 Nov 2016) $ #$Revision: 188759 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/1/54/46/1544697.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_1544697 _cell_angle_alpha 90.000 _cell_angle_beta 93.616 _cell_angle_gamma 90.000 _cell_length_a 17.6487 _cell_length_b 8.8259 _cell_length_c 18.9730 _exptl_crystal_F_000 1344.00 _reflns_d_resolution_high 0.8306 _cod_data_source_file su4095Isup2.hkl _cod_data_source_block I _shelx_title ' datos_01 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 283.23 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_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 3 0 0 834.08 854.28 35.46 o 4 0 0 40660.96 38291.91 753.02 o 5 0 0 1783.05 1549.31 46.54 o 6 0 0 1998.66 2292.58 42.49 o 7 0 0 1691.77 1554.92 35.57 o 8 0 0 6588.89 7067.62 108.03 o 9 0 0 520.84 475.61 21.80 o 10 0 0 9490.18 8904.58 166.65 o 11 0 0 179.47 166.77 19.78 o 12 0 0 1912.84 1779.92 43.44 o 13 0 0 1016.26 1099.50 38.39 o 14 0 0 17614.93 18105.61 291.53 o 15 0 0 6283.44 6284.37 116.70 o 16 0 0 1972.59 1936.51 64.88 o 17 0 0 192.35 252.21 39.27 o 18 0 0 55.52 10.29 71.16 o 19 0 0 354.87 300.92 84.87 o 20 0 0 71.73 -19.72 76.30 o 21 0 0 44.17 50.58 84.02 o 1 1 0 2429.78 2254.44 81.26 o 3 1 0 238.73 241.07 8.59 o 4 1 0 41359.52 43585.44 526.71 o 5 1 0 515.94 565.39 14.53 o 6 1 0 17656.38 18472.40 214.13 o 7 1 0 308.24 351.55 14.74 o 8 1 0 6903.32 6447.06 77.17 o 9 1 0 763.19 708.43 22.73 o 10 1 0 2062.54 1920.67 33.37 o 11 1 0 2129.13 2150.44 34.76 o 12 1 0 1046.57 1050.21 25.68 o 13 1 0 285.71 270.96 18.35 o 14 1 0 1990.25 1909.77 39.14 o 15 1 0 2651.60 2620.06 47.76 o 16 1 0 3150.83 3083.69 54.22 o 17 1 0 175.89 196.75 31.48 o 18 1 0 33.02 -0.72 50.40 o 19 1 0 87.73 -12.50 47.79 o 20 1 0 44.59 47.53 58.30 o 21 1 0 59.25 98.07 58.48 o 0 2 0 7552.49 8017.02 138.88 o 1 2 0 7720.19 8164.43 118.84 o 2 2 0 74361.08 78243.37 844.70 o 3 2 0 49199.63 51483.13 506.69 o 4 2 0 19.02 14.68 7.18 o 5 2 0 1.23 -6.23 7.81 o 6 2 0 94.43 64.87 9.09 o 7 2 0 680.44 636.13 14.87 o 8 2 0 6536.78 6254.86 68.40 o 9 2 0 684.55 625.46 16.97 o 10 2 0 146.19 145.77 13.44 o 11 2 0 317.37 340.26 16.12 o 12 2 0 12820.00 12511.85 145.29 o 13 2 0 169.90 179.55 17.59 o 14 2 0 498.11 500.82 22.21 o 15 2 0 930.88 858.22 28.67 o 16 2 0 284.08 293.39 26.63 o 17 2 0 1871.16 1911.13 66.07 o 18 2 0 73.80 40.15 41.25 o 19 2 0 6.85 -29.87 50.77 o 20 2 0 5.80 11.08 55.29 o 1 3 0 981.23 881.44 15.45 o 2 3 0 170.59 122.19 8.44 o 3 3 0 13457.39 14257.17 165.07 o 4 3 0 6581.08 6981.54 72.49 o 5 3 0 2419.80 2350.57 30.32 o 6 3 0 103.72 120.30 12.56 o 7 3 0 2547.53 2435.34 32.66 o 8 3 0 528.50 485.81 13.53 o 9 3 0 2459.06 2509.03 34.08 o 10 3 0 1791.53 1773.31 28.92 o 11 3 0 5827.72 6120.66 69.86 o 12 3 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14762.28 175.12 o 8 5 0 116.80 118.61 16.00 o 9 5 0 7571.43 7134.29 90.91 o 10 5 0 18.97 15.44 15.42 o 11 5 0 27.93 62.21 16.86 o 12 5 0 31.98 24.17 17.31 o 13 5 0 685.32 702.13 25.98 o 14 5 0 192.98 197.06 27.28 o 15 5 0 221.22 177.49 34.34 o 16 5 0 50.04 49.06 34.97 o 17 5 0 231.61 359.07 46.60 o 18 5 0 237.53 225.46 47.05 o 0 6 0 25.33 1.47 15.85 o 1 6 0 537.47 539.39 16.83 o 2 6 0 36.85 54.95 10.09 o 3 6 0 16.28 12.15 10.09 o 4 6 0 1312.36 1273.33 22.47 o 5 6 0 1003.47 1007.31 26.43 o 6 6 0 2288.64 2344.41 38.98 o 7 6 0 947.57 982.04 29.26 o 8 6 0 2608.30 2592.41 50.54 o 9 6 0 327.40 305.21 19.72 o 10 6 0 2.17 19.67 17.80 o 11 6 0 34.14 44.99 20.32 o 12 6 0 35.77 34.93 20.27 o 13 6 0 91.26 117.66 24.79 o 14 6 0 22.34 25.38 25.92 o 15 6 0 5.77 -19.10 47.39 o 16 6 0 33.39 -0.67 46.03 o 17 6 0 64.42 40.91 40.30 o 1 7 0 461.72 475.15 17.10 o 2 7 0 88.03 83.06 12.33 o 3 7 0 179.92 169.14 12.84 o 4 7 0 104.85 121.65 12.65 o 5 7 0 2205.81 2106.61 33.25 o 6 7 0 155.04 149.96 13.22 o 7 7 0 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257.76 21.65 o 3 10 0 316.53 378.44 21.41 o 4 10 0 235.73 242.72 31.74 o 5 10 0 5.55 -22.42 29.24 o 6 10 0 106.74 84.46 33.65 o 7 10 0 7.82 -36.23 36.23 o -21 1 1 1.22 -1.11 54.30 o -20 1 1 32.44 -6.00 52.74 o -19 1 1 2.81 -60.48 107.16 o -18 1 1 2.98 48.20 50.90 o -17 1 1 187.80 232.88 31.67 o -16 1 1 1608.95 1656.23 51.28 o -15 1 1 2378.01 2555.08 50.76 o -14 1 1 485.90 506.23 24.50 o -13 1 1 10541.57 10785.00 134.56 o -12 1 1 61.94 82.65 16.95 o -11 1 1 4705.67 4570.00 60.50 o -10 1 1 70.87 88.19 13.39 o -9 1 1 149.99 176.14 17.06 o -8 1 1 831.70 823.48 26.38 o -7 1 1 391.75 484.98 17.41 o -6 1 1 3550.33 3666.74 49.06 o -5 1 1 13.62 21.07 9.29 o -4 1 1 4741.34 4772.55 52.95 o -3 1 1 22.47 46.68 12.96 o -2 1 1 17094.40 17418.07 276.94 o 0 1 1 975.42 458.66 30.01 o 1 1 1 18089.86 20179.76 345.16 o 2 1 1 254.73 283.95 15.41 o 3 1 1 15611.86 16099.21 184.34 o 4 1 1 197.16 239.12 9.72 o 5 1 1 251.68 308.77 12.43 o 6 1 1 11.71 21.28 11.09 o 7 1 1 64.51 49.36 11.25 o 8 1 1 127.15 103.24 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