#------------------------------------------------------------------------------ #$Date: 2019-08-20 07:07:28 +0300 (Tue, 20 Aug 2019) $ #$Revision: 217609 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/17/2021750.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_2021750 _cell_angle_alpha 99.585 _cell_angle_beta 99.781 _cell_angle_gamma 100.146 _cell_length_a 10.7681 _cell_length_b 11.4698 _cell_length_c 14.7034 _exptl_crystal_F_000 884.00 _reflns_d_resolution_high 0.7503 _cod_data_source_file sk3729IIIsup4.hkl _cod_data_source_block III _shelx_title ' AYY260Zn-2R in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 187.30 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_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 3 0 0 8672.82 8245.09 84.06 o 4 0 0 3381.62 3250.64 34.64 o 5 0 0 3934.21 4115.87 103.49 o 6 0 0 1229.23 1290.06 22.47 o 7 0 0 1366.09 1352.29 20.79 o 8 0 0 164.01 166.21 8.10 o 9 0 0 11.41 19.74 5.00 o 10 0 0 461.84 438.17 10.77 o 11 0 0 141.05 139.56 11.29 o 12 0 0 847.89 862.91 18.45 o 13 0 0 23.50 32.20 9.85 o -13 1 0 18.14 25.09 8.39 o -12 1 0 920.71 924.43 16.58 o -11 1 0 373.61 396.39 11.14 o -10 1 0 1600.10 1606.64 22.19 o -9 1 0 1331.54 1299.86 18.42 o -8 1 0 1906.36 1943.83 23.95 o -7 1 0 58.29 53.92 5.31 o -6 1 0 507.01 517.00 9.76 o -5 1 0 2933.49 3223.78 48.77 o -4 1 0 224.13 218.66 5.70 o -3 1 0 56.87 51.16 4.05 o -2 1 0 820.52 746.46 27.73 o 1 1 0 2241.30 2237.38 99.36 o 2 1 0 40.84 57.49 3.36 o 3 1 0 11006.91 9904.65 146.01 o 4 1 0 296.94 373.73 6.59 o 5 1 0 2851.95 2970.50 58.40 o 6 1 0 328.25 351.58 7.22 o 7 1 0 19.20 22.11 3.11 o 8 1 0 0.21 -2.00 3.59 o 9 1 0 340.49 307.72 14.08 o 10 1 0 363.26 372.62 10.10 o 11 1 0 21.63 17.09 6.44 o 12 1 0 346.82 377.81 13.73 o 13 1 0 12.85 17.28 9.60 o -14 2 0 1.64 4.04 12.97 o -13 2 0 83.35 81.20 9.69 o -12 2 0 924.22 968.38 16.85 o -11 2 0 478.71 483.75 12.08 o 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