#------------------------------------------------------------------------------ #$Date: 2019-01-19 05:02:29 +0200 (Sat, 19 Jan 2019) $ #$Revision: 213222 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/14/2021441.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_2021441 _cell_angle_alpha 98.677 _cell_angle_beta 97.359 _cell_angle_gamma 111.725 _cell_length_a 6.9452 _cell_length_b 7.8334 _cell_length_c 9.9918 _exptl_crystal_F_000 328.00 _reflns_d_resolution_high 0.7702 _cod_data_source_file fp3058Cd1Fsup2.hkl _cod_data_source_block Cd1F _shelx_title ' import in P -1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 214.71 _shelx_f_squared_multiplier 1.000 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -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 0 262.17 221.73 4.81 o 2 0 0 904.52 833.20 15.04 o 3 0 0 124.36 125.71 7.32 o 4 0 0 2417.86 2342.63 53.11 o 5 0 0 1883.45 2001.76 40.09 o 6 0 0 1083.99 1130.48 38.16 o 7 0 0 74.00 76.55 14.55 o 8 0 0 250.59 230.10 39.46 o -8 1 0 531.81 524.08 57.14 o -7 1 0 513.86 543.48 40.38 o -6 1 0 326.62 333.54 17.74 o -5 1 0 321.07 355.93 11.60 o -4 1 0 2375.45 2289.76 46.40 o -3 1 0 2327.95 2351.92 35.60 o -2 1 0 3161.05 3253.78 44.86 o -1 1 0 321.37 300.96 6.33 o 0 1 0 12217.30 10803.88 249.29 o 1 1 0 945.58 1005.24 18.69 o 2 1 0 1120.74 1016.57 18.94 o 3 1 0 0.17 0.20 1.63 o 4 1 0 1641.66 1592.03 37.29 o 5 1 0 573.99 577.86 24.13 o 6 1 0 1714.73 1651.00 63.75 o 7 1 0 202.74 175.39 23.00 o -8 2 0 496.52 408.18 46.46 o -7 2 0 2358.70 2418.28 77.28 o -6 2 0 266.77 240.13 13.98 o -5 2 0 66.67 68.46 6.46 o -4 2 0 1302.10 1284.20 24.57 o -3 2 0 1232.28 1225.38 19.69 o -2 2 0 46100.02 43005.41 619.63 o -1 2 0 2197.54 2187.82 27.99 o 0 2 0 1355.11 1332.15 23.27 o 1 2 0 25.52 25.17 3.65 o 2 2 0 5185.42 5165.71 79.73 o 3 2 0 258.50 288.90 18.76 o 4 2 0 1317.45 1257.53 33.90 o 5 2 0 167.85 167.65 15.75 o 6 2 0 1405.49 1348.07 98.62 o 7 2 0 641.94 756.15 64.86 o -8 3 0 72.88 71.33 19.35 o -7 3 0 1151.68 1239.21 67.83 o -6 3 0 936.65 935.84 24.39 o -5 3 0 1186.01 1264.35 24.36 o -4 3 0 547.58 561.65 13.33 o -3 3 0 1938.94 2014.05 31.43 o -2 3 0 10647.30 10791.97 141.14 o -1 3 0 68.47 58.48 3.70 o 0 3 0 4.64 8.82 3.20 o 1 3 0 29.91 16.83 3.23 o 2 3 0 4966.67 4933.30 81.23 o 3 3 0 6.69 2.36 2.93 o 4 3 0 1876.40 1972.77 48.63 o 5 3 0 8.62 4.16 4.57 o 6 3 0 615.15 633.40 46.51 o -8 4 0 2.33 2.15 6.28 o -7 4 0 117.57 89.64 17.37 o -6 4 0 859.06 864.77 32.72 o -5 4 0 2109.77 2110.08 40.87 o -4 4 0 7381.36 7616.64 111.56 o -3 4 0 1568.69 1633.36 29.60 o -2 4 0 2584.86 2613.80 35.45 o -1 4 0 363.04 360.34 9.40 o 0 4 0 2839.09 2711.34 52.98 o 1 4 0 89.38 77.43 7.66 o 2 4 0 1506.55 1482.03 37.16 o 3 4 0 123.62 127.00 15.14 o 4 4 0 2922.99 2988.24 98.63 o 5 4 0 69.63 51.88 13.43 o 6 4 0 126.83 110.97 20.66 o -8 5 0 63.74 106.43 20.11 o -7 5 0 259.02 270.77 28.59 o -6 5 0 179.73 155.30 13.41 o -5 5 0 2954.31 2950.26 63.82 o -4 5 0 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